data_18230 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18230 _Entry.Title ; Solution structure and dynamics of human S100A1 protein modified at cysteine 85 with homocysteine disulfide bond formation in calcium saturated form. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-01-31 _Entry.Accession_date 2012-01-31 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Michal Nowakowski . E. . 18230 2 Lukasz Jaremko . . . 18230 3 Mariusz Jaremko . . . 18230 4 Konrad Zdanowski . . . 18230 5 Andrzej Ejchart . . . 18230 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18230 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'calcium binding' . 18230 'Calcium bound form' . 18230 EF-hand . 18230 'helix reorientation' . 18230 homocysteine . 18230 homodimer . 18230 Protein . 18230 'signalling protein' . 18230 'small thiols' . 18230 thionylation . 18230 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18230 heteronucl_NOEs 3 18230 heteronucl_T1_relaxation 3 18230 heteronucl_T2_relaxation 3 18230 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 349 18230 '15N chemical shifts' 95 18230 '1H chemical shifts' 623 18230 'heteronuclear NOE values' 231 18230 'T1 relaxation values' 240 18230 'T2 relaxation values' 240 18230 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-02-26 2012-01-31 update BMRB 'update entry citation' 18230 1 . . 2013-02-18 2012-01-31 original author 'original release' 18230 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16360 'NMR parameters of the same protein without modification and in apo form' 18230 BMRB 18231 'S100A1 Ca2+' 18230 PDB 2L0P 'Structure of the same protein without modification and in apo form' 18230 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18230 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23351007 _Citation.Full_citation . _Citation.Title 'Impact of calcium binding and thionylation of S100A1 protein on its nuclear magnetic resonance-derived structure and backbone dynamics.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 52 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1149 _Citation.Page_last 1159 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Micha Nowakowski . . . 18230 1 2 Katarzyna Ruszczyska-Bartnik . . . 18230 1 3 Monika Budziska . . . 18230 1 4 Lukasz Jaremko . . . 18230 1 5 Mariusz Jaremko . . . 18230 1 6 Konrad Zdanowski . . . 18230 1 7 Andrzej Bierzyski . . . 18230 1 8 Andrzej Ejchart . . . 18230 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18230 _Assembly.ID 1 _Assembly.Name 'S100A1 dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 8 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'S100A1 homodimer in calcium saturated state. Cys 85 in both monomers is modified by disulfide bond formation with homocysteine' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1_1 1 $S100A1_monomer_1 A . yes native no no . . 'Cys 85 is modified by disulfide bond formation with homocysteine' 18230 1 2 entity_1_2 1 $S100A1_monomer_1 B . yes native no no . . 'Cys 85 is modified by disulfide bond formation with homocysteine' 18230 1 3 entity_2_1 2 $entity_CA C . no native no no . . . 18230 1 4 entity_2_2 2 $entity_CA D . no native no no . . . 18230 1 5 entity_2_3 2 $entity_CA E . no native no no . . . 18230 1 6 entity_2_4 2 $entity_CA F . no native no no . . . 18230 1 7 entity_3_1 3 $entity_HCS G . no native no no . . . 18230 1 8 entity_3_2 3 $entity_HCS H . no native no no . . . 18230 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 85 85 SG . 7 . 3 HCS 1 1 SD . S100A1_monomer_1 85 CYS SG . entity_HCS 1 HCS SD 18230 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S100A1_monomer_1 _Entity.Sf_category entity _Entity.Sf_framecode S100A1_monomer_1 _Entity.Entry_ID 18230 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name S100A1_monomer_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSELETAMETLINVFHAHSG KEGDKYKLSKKELKELLQTE LSGFLDAQKDVDAVDKVMKE LDENGDGEVDFQEYVVLVAA LTVACNNFFWENS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Cysteine 85 is modified by disulfide bond formation with homocysteine' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10414.62 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16360 . S100A1(aa)_monomer . . . . . 100.00 94 100.00 100.00 1.70e-58 . . . . 18230 1 2 no BMRB 17857 . S100A1E32Q_calcium_binding_protein . . . . . 100.00 93 98.92 100.00 4.03e-58 . . . . 18230 1 3 no BMRB 18087 . S100A1C85M . . . . . 100.00 93 98.92 98.92 3.93e-57 . . . . 18230 1 4 no BMRB 18088 . "S100A1 with post-translational S-nitrosylation, strand 1" . . . . . 100.00 93 98.92 98.92 5.70e-57 . . . . 18230 1 5 no BMRB 18089 . "S100A1 without Post-translational S-nitrosylation, stand 1" . . . . . 100.00 93 100.00 100.00 1.99e-58 . . . . 18230 1 6 no BMRB 18101 . S100A1 . . . . . 100.00 94 100.00 100.00 1.70e-58 . . . . 18230 1 7 no BMRB 18231 . S100A1_Ca2+ . . . . . 100.00 93 100.00 100.00 1.99e-58 . . . . 18230 1 8 no BMRB 18545 . S100A1C85M . . . . . 100.00 93 98.92 98.92 3.93e-57 . . . . 18230 1 9 no PDB 2JPT . "Structural Changes Induced In Apo-s100a1 Protein By The Disulphide Formation Between Its Cys85 Residue And B- Mercaptoethanol" . . . . . 100.00 93 97.85 98.92 3.85e-57 . . . . 18230 1 10 no PDB 2L0P . "Solution Structure Of Human Apo-S100a1 Protein By Nmr Spectroscopy" . . . . . 100.00 94 100.00 100.00 1.70e-58 . . . . 18230 1 11 no PDB 2LHL . "Chemical Shift Assignments And Solution Structure Of Human Apo-S100a1 E32q Mutant" . . . . . 100.00 93 98.92 100.00 4.03e-58 . . . . 18230 1 12 no PDB 2LLS . "Solution Structure Of Human Apo-S100a1 C85m" . . . . . 100.00 93 98.92 98.92 3.93e-57 . . . . 18230 1 13 no PDB 2LLT . "Post-Translational S-Nitrosylation Is An Endogenous Factor Fine-Tuning Human S100a1 Protein Properties" . . . . . 100.00 93 98.92 98.92 5.70e-57 . . . . 18230 1 14 no PDB 2LLU . "Post-Translational S-Nitrosylation Is An Endogenous Factor Fine-Tuning Human S100a1 Protein Properties" . . . . . 100.00 93 100.00 100.00 1.99e-58 . . . . 18230 1 15 no PDB 2LP2 . "Solution Structure And Dynamics Of Human S100a1 Protein Modified At Cysteine 85 With Homocysteine Disulfide Bond Formation In C" . . . . . 100.00 93 100.00 100.00 1.99e-58 . . . . 18230 1 16 no PDB 2LP3 . "Solution Structure Of S100a1 Ca2+" . . . . . 100.00 93 100.00 100.00 1.99e-58 . . . . 18230 1 17 no PDB 2LUX . "Calcium Saturated Form Of Human C85m S100a1 Mutant" . . . . . 100.00 93 98.92 98.92 3.93e-57 . . . . 18230 1 18 no PDB 2M3W . "Protein Structure Determination From A Set Of 4d Noesy" . . . . . 100.00 93 98.92 100.00 4.03e-58 . . . . 18230 1 19 no DBJ BAE90380 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 94 100.00 100.00 1.70e-58 . . . . 18230 1 20 no DBJ BAG35086 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.70e-58 . . . . 18230 1 21 no DBJ BAG70130 . "S100 calcium binding protein A1 [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.70e-58 . . . . 18230 1 22 no DBJ BAG70260 . "S100 calcium binding protein A1 [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.70e-58 . . . . 18230 1 23 no EMBL CAA41107 . "S100 alpha protein [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.70e-58 . . . . 18230 1 24 no EMBL CAH90674 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 94 100.00 100.00 1.70e-58 . . . . 18230 1 25 no GB AAH14392 . "S100 calcium binding protein A1 [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.70e-58 . . . . 18230 1 26 no GB AAI41992 . "S100A1 protein [Bos taurus]" . . . . . 100.00 94 98.92 98.92 6.78e-58 . . . . 18230 1 27 no GB AAI48020 . "S100A1 protein [Bos taurus]" . . . . . 100.00 94 98.92 98.92 6.78e-58 . . . . 18230 1 28 no GB AAP35584 . "S100 calcium binding protein A1 [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.70e-58 . . . . 18230 1 29 no GB AAP36328 . "Homo sapiens S100 calcium binding protein A1 [synthetic construct]" . . . . . 100.00 95 100.00 100.00 1.73e-58 . . . . 18230 1 30 no PRF 2003367A . "S-100 protein:SUBUNIT=alpha" . . . . . 100.00 94 100.00 100.00 1.70e-58 . . . . 18230 1 31 no REF NP_001092512 . "protein S100-A1 [Bos taurus]" . . . . . 100.00 94 98.92 98.92 6.78e-58 . . . . 18230 1 32 no REF NP_001127319 . "protein S100-A1 [Pongo abelii]" . . . . . 100.00 94 100.00 100.00 1.70e-58 . . . . 18230 1 33 no REF NP_001270255 . "uncharacterized protein LOC101926181 [Macaca fascicularis]" . . . . . 100.00 94 100.00 100.00 1.70e-58 . . . . 18230 1 34 no REF NP_006262 . "protein S100-A1 [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.70e-58 . . . . 18230 1 35 no REF XP_001111015 . "PREDICTED: protein S100-A1 isoform 1 [Macaca mulatta]" . . . . . 100.00 94 100.00 100.00 1.70e-58 . . . . 18230 1 36 no SP P02639 . "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" . . . . . 100.00 94 98.92 98.92 6.78e-58 . . . . 18230 1 37 no SP P23297 . "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" . . . . . 100.00 94 100.00 100.00 1.70e-58 . . . . 18230 1 38 no SP Q5RC36 . "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" . . . . . 100.00 94 100.00 100.00 1.70e-58 . . . . 18230 1 39 no TPG DAA31796 . "TPA: S100 calcium binding protein A1 [Bos taurus]" . . . . . 100.00 94 98.92 98.92 6.78e-58 . . . . 18230 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 18230 1 2 . SER . 18230 1 3 . GLU . 18230 1 4 . LEU . 18230 1 5 . GLU . 18230 1 6 . THR . 18230 1 7 . ALA . 18230 1 8 . MET . 18230 1 9 . GLU . 18230 1 10 . THR . 18230 1 11 . LEU . 18230 1 12 . ILE . 18230 1 13 . ASN . 18230 1 14 . VAL . 18230 1 15 . PHE . 18230 1 16 . HIS . 18230 1 17 . ALA . 18230 1 18 . HIS . 18230 1 19 . SER . 18230 1 20 . GLY . 18230 1 21 . LYS . 18230 1 22 . GLU . 18230 1 23 . GLY . 18230 1 24 . ASP . 18230 1 25 . LYS . 18230 1 26 . TYR . 18230 1 27 . LYS . 18230 1 28 . LEU . 18230 1 29 . SER . 18230 1 30 . LYS . 18230 1 31 . LYS . 18230 1 32 . GLU . 18230 1 33 . LEU . 18230 1 34 . LYS . 18230 1 35 . GLU . 18230 1 36 . LEU . 18230 1 37 . LEU . 18230 1 38 . GLN . 18230 1 39 . THR . 18230 1 40 . GLU . 18230 1 41 . LEU . 18230 1 42 . SER . 18230 1 43 . GLY . 18230 1 44 . PHE . 18230 1 45 . LEU . 18230 1 46 . ASP . 18230 1 47 . ALA . 18230 1 48 . GLN . 18230 1 49 . LYS . 18230 1 50 . ASP . 18230 1 51 . VAL . 18230 1 52 . ASP . 18230 1 53 . ALA . 18230 1 54 . VAL . 18230 1 55 . ASP . 18230 1 56 . LYS . 18230 1 57 . VAL . 18230 1 58 . MET . 18230 1 59 . LYS . 18230 1 60 . GLU . 18230 1 61 . LEU . 18230 1 62 . ASP . 18230 1 63 . GLU . 18230 1 64 . ASN . 18230 1 65 . GLY . 18230 1 66 . ASP . 18230 1 67 . GLY . 18230 1 68 . GLU . 18230 1 69 . VAL . 18230 1 70 . ASP . 18230 1 71 . PHE . 18230 1 72 . GLN . 18230 1 73 . GLU . 18230 1 74 . TYR . 18230 1 75 . VAL . 18230 1 76 . VAL . 18230 1 77 . LEU . 18230 1 78 . VAL . 18230 1 79 . ALA . 18230 1 80 . ALA . 18230 1 81 . LEU . 18230 1 82 . THR . 18230 1 83 . VAL . 18230 1 84 . ALA . 18230 1 85 . CYS . 18230 1 86 . ASN . 18230 1 87 . ASN . 18230 1 88 . PHE . 18230 1 89 . PHE . 18230 1 90 . TRP . 18230 1 91 . GLU . 18230 1 92 . ASN . 18230 1 93 . SER . 18230 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 18230 1 . SER 2 2 18230 1 . GLU 3 3 18230 1 . LEU 4 4 18230 1 . GLU 5 5 18230 1 . THR 6 6 18230 1 . ALA 7 7 18230 1 . MET 8 8 18230 1 . GLU 9 9 18230 1 . THR 10 10 18230 1 . LEU 11 11 18230 1 . ILE 12 12 18230 1 . ASN 13 13 18230 1 . VAL 14 14 18230 1 . PHE 15 15 18230 1 . HIS 16 16 18230 1 . ALA 17 17 18230 1 . HIS 18 18 18230 1 . SER 19 19 18230 1 . GLY 20 20 18230 1 . LYS 21 21 18230 1 . GLU 22 22 18230 1 . GLY 23 23 18230 1 . ASP 24 24 18230 1 . LYS 25 25 18230 1 . TYR 26 26 18230 1 . LYS 27 27 18230 1 . LEU 28 28 18230 1 . SER 29 29 18230 1 . LYS 30 30 18230 1 . LYS 31 31 18230 1 . GLU 32 32 18230 1 . LEU 33 33 18230 1 . LYS 34 34 18230 1 . GLU 35 35 18230 1 . LEU 36 36 18230 1 . LEU 37 37 18230 1 . GLN 38 38 18230 1 . THR 39 39 18230 1 . GLU 40 40 18230 1 . LEU 41 41 18230 1 . SER 42 42 18230 1 . GLY 43 43 18230 1 . PHE 44 44 18230 1 . LEU 45 45 18230 1 . ASP 46 46 18230 1 . ALA 47 47 18230 1 . GLN 48 48 18230 1 . LYS 49 49 18230 1 . ASP 50 50 18230 1 . VAL 51 51 18230 1 . ASP 52 52 18230 1 . ALA 53 53 18230 1 . VAL 54 54 18230 1 . ASP 55 55 18230 1 . LYS 56 56 18230 1 . VAL 57 57 18230 1 . MET 58 58 18230 1 . LYS 59 59 18230 1 . GLU 60 60 18230 1 . LEU 61 61 18230 1 . ASP 62 62 18230 1 . GLU 63 63 18230 1 . ASN 64 64 18230 1 . GLY 65 65 18230 1 . ASP 66 66 18230 1 . GLY 67 67 18230 1 . GLU 68 68 18230 1 . VAL 69 69 18230 1 . ASP 70 70 18230 1 . PHE 71 71 18230 1 . GLN 72 72 18230 1 . GLU 73 73 18230 1 . TYR 74 74 18230 1 . VAL 75 75 18230 1 . VAL 76 76 18230 1 . LEU 77 77 18230 1 . VAL 78 78 18230 1 . ALA 79 79 18230 1 . ALA 80 80 18230 1 . LEU 81 81 18230 1 . THR 82 82 18230 1 . VAL 83 83 18230 1 . ALA 84 84 18230 1 . CYS 85 85 18230 1 . ASN 86 86 18230 1 . ASN 87 87 18230 1 . PHE 88 88 18230 1 . PHE 89 89 18230 1 . TRP 90 90 18230 1 . GLU 91 91 18230 1 . ASN 92 92 18230 1 . SER 93 93 18230 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 18230 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 18230 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 18230 2 CA 'Three letter code' 18230 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CA $chem_comp_CA 18230 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . CA 1 1 18230 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 CA CA 18230 2 stop_ save_ save_entity_HCS _Entity.Sf_category entity _Entity.Sf_framecode entity_HCS _Entity.Entry_ID 18230 _Entity.ID 3 _Entity.BMRB_code HCS _Entity.Name '2-AMINO-4-MERCAPTO-BUTYRIC ACID' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HCS _Entity.Nonpolymer_comp_label $chem_comp_HCS _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 135.185 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '2-AMINO-4-MERCAPTO-BUTYRIC ACID' BMRB 18230 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '2-AMINO-4-MERCAPTO-BUTYRIC ACID' BMRB 18230 3 HCS 'Three letter code' 18230 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HCS $chem_comp_HCS 18230 3 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . HCS 1 1 18230 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 HCS C 18230 3 2 1 HCS CA 18230 3 3 1 HCS CB 18230 3 4 1 HCS CG 18230 3 5 1 HCS H 18230 3 6 1 HCS H2 18230 3 7 1 HCS HB2 18230 3 8 1 HCS HB3 18230 3 9 1 HCS HCA 18230 3 10 1 HCS HD 18230 3 11 1 HCS HG2 18230 3 12 1 HCS HG3 18230 3 13 1 HCS HXT 18230 3 14 1 HCS N 18230 3 15 1 HCS O 18230 3 16 1 HCS OXT 18230 3 17 1 HCS SD 18230 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18230 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $S100A1_monomer_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18230 1 2 2 $entity_CA . . 'multiple natural sources' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18230 1 3 3 $entity_HCS . . 'multiple natural sources' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18230 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 18230 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $S100A1_monomer_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET30a+ . . . . . . 18230 1 2 2 $entity_CA . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18230 1 3 3 $entity_HCS . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18230 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 18230 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 18230 CA [Ca++] SMILES CACTVS 3.341 18230 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 18230 CA [Ca+2] SMILES ACDLabs 10.04 18230 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 18230 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18230 CA InChI=1S/Ca/q+2 InChI InChI 1.03 18230 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 18230 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18230 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 18230 CA stop_ save_ save_chem_comp_HCS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HCS _Chem_comp.Entry_ID 18230 _Chem_comp.ID HCS _Chem_comp.Provenance PDB _Chem_comp.Name '2-AMINO-4-MERCAPTO-BUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code HCS _Chem_comp.PDB_code HCS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2001-08-14 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code HCS _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O2 S' _Chem_comp.Formula_weight 135.185 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1JVI _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CS)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 18230 HCS C(CS)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18230 HCS FFFHZYDWPBMWHY-VKHMYHEASA-N InChIKey InChI 1.03 18230 HCS InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 18230 HCS N[C@@H](CCS)C(O)=O SMILES_CANONICAL CACTVS 3.341 18230 HCS N[CH](CCS)C(O)=O SMILES CACTVS 3.341 18230 HCS O=C(O)C(N)CCS SMILES ACDLabs 10.04 18230 HCS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-4-sulfanyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18230 HCS L-homocysteine 'SYSTEMATIC NAME' ACDLabs 10.04 18230 HCS stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . -32.947 . 20.755 . -1.085 . 1.814 0.239 0.817 1 . 18230 HCS CA CA CA CA . C . . S 0 . . . 1 no no . . . . -33.008 . 21.975 . -0.288 . 0.374 0.527 0.821 2 . 18230 HCS CB CB CB CB . C . . N 0 . . . 1 no no . . . . -31.609 . 22.561 . -0.103 . -0.275 -0.101 -0.412 3 . 18230 HCS CG CG CG CG . C . . N 0 . . . 1 no no . . . . -30.697 . 21.854 . 0.886 . 0.357 0.485 -1.676 4 . 18230 HCS SD SD SD SD . S . . N 0 . . . 1 no no . . . . -29.170 . 22.857 . 0.998 . -0.412 -0.259 -3.140 5 . 18230 HCS C C C C . C . . N 0 . . . 1 no no . . . . -33.907 . 23.045 . -0.921 . -0.249 -0.050 2.066 6 . 18230 HCS OXT OXT OXT OT1 . O . . N 0 . . . 1 no yes . . . . -34.122 . 23.004 . -2.158 . -1.326 0.536 2.611 7 . 18230 HCS O O O OXT . O . . N 0 . . . 1 no no . . . . -34.375 . 23.924 . -0.164 . 0.219 -1.041 2.573 8 . 18230 HCS H H H HN . H . . N 0 . . . 1 no no . . . . -33.880 . 20.363 . -1.208 . 1.909 -0.765 0.833 9 . 18230 HCS H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . -32.299 . 20.074 . -0.688 . 2.169 0.549 -0.074 10 . 18230 HCS HCA HCA HCA HCA . H . . N 0 . . . 1 no no . . . . -33.444 . 21.687 . 0.696 . 0.219 1.605 0.804 11 . 18230 HCS HB2 HB2 HB2 1HCB . H . . N 0 . . . 1 no no . . . . -31.101 . 22.634 . -1.092 . -0.120 -1.179 -0.395 12 . 18230 HCS HB3 HB3 HB3 2HCB . H . . N 0 . . . 1 no no . . . . -31.688 . 23.639 . 0.167 . -1.344 0.112 -0.409 13 . 18230 HCS HG2 HG2 HG2 1HCG . H . . N 0 . . . 1 no no . . . . -31.177 . 21.670 . 1.875 . 0.202 1.564 -1.693 14 . 18230 HCS HG3 HG3 HG3 2HCG . H . . N 0 . . . 1 no no . . . . -30.505 . 20.787 . 0.624 . 1.426 0.271 -1.679 15 . 18230 HCS HD HD HD HSD . H . . N 0 . . . 1 no no . . . . -28.599 . 22.415 . 1.616 . 0.268 0.375 -4.110 16 . 18230 HCS HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -34.678 . 23.666 . -2.550 . -1.726 0.165 3.410 17 . 18230 HCS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 18230 HCS 2 . SING N H no N 2 . 18230 HCS 3 . SING N H2 no N 3 . 18230 HCS 4 . SING CA CB no N 4 . 18230 HCS 5 . SING CA C no N 5 . 18230 HCS 6 . SING CA HCA no N 6 . 18230 HCS 7 . SING CB CG no N 7 . 18230 HCS 8 . SING CB HB2 no N 8 . 18230 HCS 9 . SING CB HB3 no N 9 . 18230 HCS 10 . SING CG SD no N 10 . 18230 HCS 11 . SING CG HG2 no N 11 . 18230 HCS 12 . SING CG HG3 no N 12 . 18230 HCS 13 . SING SD HD no N 13 . 18230 HCS 14 . SING C OXT no N 14 . 18230 HCS 15 . DOUB C O no N 15 . 18230 HCS 16 . SING OXT HXT no N 16 . 18230 HCS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18230 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'S100A1 monomer_1' '[U-98% 13C; U-98% 15N]' . . 1 $S100A1_monomer_1 . . 1 . . mM . . . . 18230 1 2 'Calcium ion' 'natural abundance' . . 2 $entity_CA . . 10 . . mM . . . . 18230 1 3 TRIS-d11 'natural abundance' . . . . . . 50 . . mM . . . . 18230 1 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . mM . . . . 18230 1 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18230 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18230 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18230 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18230 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'S100A1 monomer_1' '[U-98% 15N]' . . 1 $S100A1_monomer_1 . . 1 . . mM . . . . 18230 2 2 'Calcium ion' 'natural abundance' . . 2 $entity_CA . . 10 . . mM . . . . 18230 2 3 TRIS-d11 'natural abundance' . . . . . . 50 . . mM . . . . 18230 2 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . mM . . . . 18230 2 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18230 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18230 2 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18230 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 18230 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'S100A1 monomer_1' '[U-98% 13C; U-98% 15N]' . . 1 $S100A1_monomer_1 . . 1 . . mM . . . . 18230 3 2 'Calcium ion' 'natural abundance' . . 2 $entity_CA . . 10 . . mM . . . . 18230 3 3 TRIS-d11 'natural abundance' . . . . . . 50 . . mM . . . . 18230 3 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . mM . . . . 18230 3 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18230 3 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18230 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18230 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.2 . pH 18230 1 pressure 1 . atm 18230 1 temperature 273 . K 18230 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 18230 _Software.ID 1 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 18230 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18230 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18230 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18230 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18230 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18230 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18230 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18230 3 'peak picking' 18230 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18230 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18230 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18230 4 'structure solution' 18230 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18230 _Software.ID 5 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18230 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18230 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18230 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18230 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 18230 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18230 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 400 . . . 18230 1 2 spectrometer_2 Varian UnityPlus . 500 . . . 18230 1 3 spectrometer_3 Varian 'Uniform NMR System' . 700 . . . 18230 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 18230 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18230 1 2 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18230 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18230 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18230 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18230 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18230 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18230 1 8 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18230 1 9 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18230 1 10 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18230 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18230 1 12 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18230 1 13 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18230 1 14 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18230 1 15 '2D 1H-15N HSQC (T1)' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18230 1 16 '2D 1H-15N HSQC (T1)' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18230 1 17 '2D 1H-15N HSQC (T1)' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18230 1 18 '2D 1H-15N HSQC (T2)' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18230 1 19 '2D 1H-15N HSQC (T2)' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18230 1 20 '2D 1H-15N HSQC (T2)' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18230 1 21 '2D 15N-{1H} NOE' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18230 1 22 '2D 15N-{1H} NOE' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18230 1 23 '2D 15N-{1H} NOE' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18230 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18230 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18230 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18230 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18230 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18230 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18230 1 2 '2D 1H-15N HSQC NH2 only' . . . 18230 1 3 '2D 1H-13C HSQC aliphatic' . . . 18230 1 4 '2D 1H-13C HSQC aromatic' . . . 18230 1 5 '3D CBCA(CO)NH' . . . 18230 1 6 '3D C(CO)NH' . . . 18230 1 7 '3D HNCO' . . . 18230 1 8 '3D HNCA' . . . 18230 1 9 '3D HNCACB' . . . 18230 1 10 '3D HBHA(CO)NH' . . . 18230 1 11 '3D HCCH-TOCSY' . . . 18230 1 12 '3D 1H-13C NOESY aliphatic' . . . 18230 1 13 '3D 1H-13C NOESY aromatic' . . . 18230 1 14 '3D 1H-15N NOESY' . . . 18230 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.897 0.020 . 1 . . . B 1 GLY HA2 . 18230 1 2 . 1 1 1 1 GLY HA3 H 1 3.897 0.020 . 1 . . . B 1 GLY HA3 . 18230 1 3 . 1 1 1 1 GLY CA C 13 43.365 0.3 . 1 . . . B 1 GLY CA . 18230 1 4 . 1 1 2 2 SER HA H 1 4.757 0.020 . 1 . . . B 2 SER HA . 18230 1 5 . 1 1 2 2 SER HB2 H 1 4.043 0.020 . 2 . . . B 2 SER HB2 . 18230 1 6 . 1 1 2 2 SER HB3 H 1 4.026 0.020 . 2 . . . B 2 SER HB3 . 18230 1 7 . 1 1 2 2 SER CA C 13 57.482 0.3 . 1 . . . B 2 SER CA . 18230 1 8 . 1 1 2 2 SER CB C 13 64.893 0.3 . 1 . . . B 2 SER CB . 18230 1 9 . 1 1 3 3 GLU H H 1 9.442 0.020 . 1 . . . B 3 GLU H . 18230 1 10 . 1 1 3 3 GLU HA H 1 4.125 0.020 . 1 . . . B 3 GLU HA . 18230 1 11 . 1 1 3 3 GLU HB2 H 1 2.092 0.020 . 2 . . . B 3 GLU HB2 . 18230 1 12 . 1 1 3 3 GLU HB3 H 1 2.186 0.020 . 2 . . . B 3 GLU HB3 . 18230 1 13 . 1 1 3 3 GLU HG2 H 1 2.493 0.020 . 2 . . . B 3 GLU HG2 . 18230 1 14 . 1 1 3 3 GLU HG3 H 1 2.368 0.020 . 2 . . . B 3 GLU HG3 . 18230 1 15 . 1 1 3 3 GLU C C 13 179.443 0.3 . 1 . . . B 3 GLU C . 18230 1 16 . 1 1 3 3 GLU CA C 13 60.300 0.3 . 1 . . . B 3 GLU CA . 18230 1 17 . 1 1 3 3 GLU CB C 13 29.572 0.3 . 1 . . . B 3 GLU CB . 18230 1 18 . 1 1 3 3 GLU CG C 13 37.487 0.3 . 1 . . . B 3 GLU CG . 18230 1 19 . 1 1 3 3 GLU N N 15 123.948 0.3 . 1 . . . B 3 GLU N . 18230 1 20 . 1 1 4 4 LEU H H 1 8.907 0.020 . 1 . . . B 4 LEU H . 18230 1 21 . 1 1 4 4 LEU HA H 1 4.075 0.020 . 1 . . . B 4 LEU HA . 18230 1 22 . 1 1 4 4 LEU HB2 H 1 1.710 0.020 . 2 . . . B 4 LEU HB2 . 18230 1 23 . 1 1 4 4 LEU HB3 H 1 1.797 0.020 . 2 . . . B 4 LEU HB3 . 18230 1 24 . 1 1 4 4 LEU HG H 1 1.718 0.020 . 1 . . . B 4 LEU HG . 18230 1 25 . 1 1 4 4 LEU HD11 H 1 0.860 0.020 . 1 . . . B 4 LEU HD11 . 18230 1 26 . 1 1 4 4 LEU HD12 H 1 0.860 0.020 . 1 . . . B 4 LEU HD12 . 18230 1 27 . 1 1 4 4 LEU HD13 H 1 0.860 0.020 . 1 . . . B 4 LEU HD13 . 18230 1 28 . 1 1 4 4 LEU HD21 H 1 0.958 0.020 . 1 . . . B 4 LEU HD21 . 18230 1 29 . 1 1 4 4 LEU HD22 H 1 0.958 0.020 . 1 . . . B 4 LEU HD22 . 18230 1 30 . 1 1 4 4 LEU HD23 H 1 0.958 0.020 . 1 . . . B 4 LEU HD23 . 18230 1 31 . 1 1 4 4 LEU CA C 13 58.091 0.3 . 1 . . . B 4 LEU CA . 18230 1 32 . 1 1 4 4 LEU CB C 13 42.502 0.3 . 1 . . . B 4 LEU CB . 18230 1 33 . 1 1 4 4 LEU CG C 13 27.136 0.3 . 1 . . . B 4 LEU CG . 18230 1 34 . 1 1 4 4 LEU CD1 C 13 24.839 0.3 . 1 . . . B 4 LEU CD1 . 18230 1 35 . 1 1 4 4 LEU CD2 C 13 24.255 0.3 . 1 . . . B 4 LEU CD2 . 18230 1 36 . 1 1 4 4 LEU N N 15 120.236 0.3 . 1 . . . B 4 LEU N . 18230 1 37 . 1 1 5 5 GLU H H 1 8.296 0.020 . 1 . . . B 5 GLU H . 18230 1 38 . 1 1 5 5 GLU HA H 1 3.968 0.020 . 1 . . . B 5 GLU HA . 18230 1 39 . 1 1 5 5 GLU HB2 H 1 2.120 0.020 . 2 . . . B 5 GLU HB2 . 18230 1 40 . 1 1 5 5 GLU HB3 H 1 2.118 0.020 . 2 . . . B 5 GLU HB3 . 18230 1 41 . 1 1 5 5 GLU HG2 H 1 2.536 0.020 . 2 . . . B 5 GLU HG2 . 18230 1 42 . 1 1 5 5 GLU HG3 H 1 2.316 0.020 . 2 . . . B 5 GLU HG3 . 18230 1 43 . 1 1 5 5 GLU C C 13 179.234 0.3 . 1 . . . B 5 GLU C . 18230 1 44 . 1 1 5 5 GLU CA C 13 60.140 0.3 . 1 . . . B 5 GLU CA . 18230 1 45 . 1 1 5 5 GLU CB C 13 29.416 0.3 . 1 . . . B 5 GLU CB . 18230 1 46 . 1 1 5 5 GLU CG C 13 37.241 0.3 . 1 . . . B 5 GLU CG . 18230 1 47 . 1 1 5 5 GLU N N 15 119.034 0.3 . 1 . . . B 5 GLU N . 18230 1 48 . 1 1 6 6 THR H H 1 8.282 0.020 . 1 . . . B 6 THR H . 18230 1 49 . 1 1 6 6 THR HA H 1 4.008 0.020 . 1 . . . B 6 THR HA . 18230 1 50 . 1 1 6 6 THR HB H 1 4.381 0.020 . 1 . . . B 6 THR HB . 18230 1 51 . 1 1 6 6 THR HG21 H 1 1.251 0.020 . 1 . . . B 6 THR HG21 . 18230 1 52 . 1 1 6 6 THR HG22 H 1 1.251 0.020 . 1 . . . B 6 THR HG22 . 18230 1 53 . 1 1 6 6 THR HG23 H 1 1.251 0.020 . 1 . . . B 6 THR HG23 . 18230 1 54 . 1 1 6 6 THR CA C 13 66.397 0.3 . 1 . . . B 6 THR CA . 18230 1 55 . 1 1 6 6 THR CB C 13 68.595 0.3 . 1 . . . B 6 THR CB . 18230 1 56 . 1 1 6 6 THR CG2 C 13 21.603 0.3 . 1 . . . B 6 THR CG2 . 18230 1 57 . 1 1 6 6 THR N N 15 116.586 0.3 . 1 . . . B 6 THR N . 18230 1 58 . 1 1 7 7 ALA H H 1 8.141 0.020 . 1 . . . B 7 ALA H . 18230 1 59 . 1 1 7 7 ALA HA H 1 4.183 0.020 . 1 . . . B 7 ALA HA . 18230 1 60 . 1 1 7 7 ALA HB1 H 1 1.602 0.020 . 1 . . . B 7 ALA HB1 . 18230 1 61 . 1 1 7 7 ALA HB2 H 1 1.602 0.020 . 1 . . . B 7 ALA HB2 . 18230 1 62 . 1 1 7 7 ALA HB3 H 1 1.602 0.020 . 1 . . . B 7 ALA HB3 . 18230 1 63 . 1 1 7 7 ALA CA C 13 55.613 0.3 . 1 . . . B 7 ALA CA . 18230 1 64 . 1 1 7 7 ALA CB C 13 17.940 0.3 . 1 . . . B 7 ALA CB . 18230 1 65 . 1 1 7 7 ALA N N 15 126.275 0.3 . 1 . . . B 7 ALA N . 18230 1 66 . 1 1 8 8 MET H H 1 8.269 0.020 . 1 . . . B 8 MET H . 18230 1 67 . 1 1 8 8 MET HA H 1 3.834 0.020 . 1 . . . B 8 MET HA . 18230 1 68 . 1 1 8 8 MET HB2 H 1 2.328 0.020 . 2 . . . B 8 MET HB2 . 18230 1 69 . 1 1 8 8 MET HB3 H 1 2.102 0.020 . 2 . . . B 8 MET HB3 . 18230 1 70 . 1 1 8 8 MET HG2 H 1 2.669 0.020 . 2 . . . B 8 MET HG2 . 18230 1 71 . 1 1 8 8 MET HG3 H 1 2.502 0.020 . 2 . . . B 8 MET HG3 . 18230 1 72 . 1 1 8 8 MET C C 13 177.846 0.3 . 1 . . . B 8 MET C . 18230 1 73 . 1 1 8 8 MET CA C 13 60.757 0.3 . 1 . . . B 8 MET CA . 18230 1 74 . 1 1 8 8 MET CB C 13 34.012 0.3 . 1 . . . B 8 MET CB . 18230 1 75 . 1 1 8 8 MET CG C 13 31.275 0.3 . 1 . . . B 8 MET CG . 18230 1 76 . 1 1 8 8 MET N N 15 117.071 0.3 . 1 . . . B 8 MET N . 18230 1 77 . 1 1 9 9 GLU H H 1 8.105 0.020 . 1 . . . B 9 GLU H . 18230 1 78 . 1 1 9 9 GLU HA H 1 3.928 0.020 . 1 . . . B 9 GLU HA . 18230 1 79 . 1 1 9 9 GLU HB2 H 1 2.145 0.020 . 2 . . . B 9 GLU HB2 . 18230 1 80 . 1 1 9 9 GLU HB3 H 1 2.212 0.020 . 2 . . . B 9 GLU HB3 . 18230 1 81 . 1 1 9 9 GLU HG2 H 1 2.544 0.020 . 1 . . . B 9 GLU HG2 . 18230 1 82 . 1 1 9 9 GLU HG3 H 1 2.544 0.020 . 1 . . . B 9 GLU HG3 . 18230 1 83 . 1 1 9 9 GLU C C 13 178.933 0.3 . 1 . . . B 9 GLU C . 18230 1 84 . 1 1 9 9 GLU CA C 13 59.863 0.3 . 1 . . . B 9 GLU CA . 18230 1 85 . 1 1 9 9 GLU CB C 13 29.261 0.3 . 1 . . . B 9 GLU CB . 18230 1 86 . 1 1 9 9 GLU CG C 13 36.800 0.3 . 1 . . . B 9 GLU CG . 18230 1 87 . 1 1 9 9 GLU N N 15 117.667 0.3 . 1 . . . B 9 GLU N . 18230 1 88 . 1 1 10 10 THR H H 1 8.407 0.020 . 1 . . . B 10 THR H . 18230 1 89 . 1 1 10 10 THR HA H 1 4.075 0.020 . 1 . . . B 10 THR HA . 18230 1 90 . 1 1 10 10 THR HB H 1 4.541 0.020 . 1 . . . B 10 THR HB . 18230 1 91 . 1 1 10 10 THR HG21 H 1 1.231 0.020 . 1 . . . B 10 THR HG21 . 18230 1 92 . 1 1 10 10 THR HG22 H 1 1.231 0.020 . 1 . . . B 10 THR HG22 . 18230 1 93 . 1 1 10 10 THR HG23 H 1 1.231 0.020 . 1 . . . B 10 THR HG23 . 18230 1 94 . 1 1 10 10 THR CA C 13 67.311 0.3 . 1 . . . B 10 THR CA . 18230 1 95 . 1 1 10 10 THR CB C 13 67.934 0.3 . 1 . . . B 10 THR CB . 18230 1 96 . 1 1 10 10 THR CG2 C 13 22.590 0.3 . 1 . . . B 10 THR CG2 . 18230 1 97 . 1 1 10 10 THR N N 15 118.326 0.3 . 1 . . . B 10 THR N . 18230 1 98 . 1 1 11 11 LEU H H 1 8.131 0.020 . 1 . . . B 11 LEU H . 18230 1 99 . 1 1 11 11 LEU HA H 1 3.928 0.020 . 1 . . . B 11 LEU HA . 18230 1 100 . 1 1 11 11 LEU HG H 1 1.183 0.020 . 1 . . . B 11 LEU HG . 18230 1 101 . 1 1 11 11 LEU HD11 H 1 0.760 0.020 . 1 . . . B 11 LEU HD11 . 18230 1 102 . 1 1 11 11 LEU HD12 H 1 0.760 0.020 . 1 . . . B 11 LEU HD12 . 18230 1 103 . 1 1 11 11 LEU HD13 H 1 0.760 0.020 . 1 . . . B 11 LEU HD13 . 18230 1 104 . 1 1 11 11 LEU HD21 H 1 0.810 0.020 . 1 . . . B 11 LEU HD21 . 18230 1 105 . 1 1 11 11 LEU HD22 H 1 0.810 0.020 . 1 . . . B 11 LEU HD22 . 18230 1 106 . 1 1 11 11 LEU HD23 H 1 0.810 0.020 . 1 . . . B 11 LEU HD23 . 18230 1 107 . 1 1 11 11 LEU C C 13 180.896 0.3 . 1 . . . B 11 LEU C . 18230 1 108 . 1 1 11 11 LEU CA C 13 59.281 0.3 . 1 . . . B 11 LEU CA . 18230 1 109 . 1 1 11 11 LEU CB C 13 41.600 0.3 . 1 . . . B 11 LEU CB . 18230 1 110 . 1 1 11 11 LEU CG C 13 28.190 0.3 . 1 . . . B 11 LEU CG . 18230 1 111 . 1 1 11 11 LEU CD1 C 13 24.203 0.3 . 1 . . . B 11 LEU CD1 . 18230 1 112 . 1 1 11 11 LEU CD2 C 13 25.070 0.3 . 1 . . . B 11 LEU CD2 . 18230 1 113 . 1 1 11 11 LEU N N 15 119.765 0.3 . 1 . . . B 11 LEU N . 18230 1 114 . 1 1 12 12 ILE H H 1 7.715 0.020 . 1 . . . B 12 ILE H . 18230 1 115 . 1 1 12 12 ILE HA H 1 3.955 0.020 . 1 . . . B 12 ILE HA . 18230 1 116 . 1 1 12 12 ILE HB H 1 1.971 0.020 . 1 . . . B 12 ILE HB . 18230 1 117 . 1 1 12 12 ILE HG21 H 1 0.740 0.020 . 1 . . . B 12 ILE HG21 . 18230 1 118 . 1 1 12 12 ILE HG22 H 1 0.740 0.020 . 1 . . . B 12 ILE HG22 . 18230 1 119 . 1 1 12 12 ILE HG23 H 1 0.740 0.020 . 1 . . . B 12 ILE HG23 . 18230 1 120 . 1 1 12 12 ILE HD11 H 1 0.841 0.020 . 1 . . . B 12 ILE HD11 . 18230 1 121 . 1 1 12 12 ILE HD12 H 1 0.841 0.020 . 1 . . . B 12 ILE HD12 . 18230 1 122 . 1 1 12 12 ILE HD13 H 1 0.841 0.020 . 1 . . . B 12 ILE HD13 . 18230 1 123 . 1 1 12 12 ILE CA C 13 65.732 0.3 . 1 . . . B 12 ILE CA . 18230 1 124 . 1 1 12 12 ILE CB C 13 39.386 0.3 . 1 . . . B 12 ILE CB . 18230 1 125 . 1 1 12 12 ILE CG1 C 13 31.063 0.3 . 1 . . . B 12 ILE CG1 . 18230 1 126 . 1 1 12 12 ILE CG2 C 13 17.455 0.3 . 1 . . . B 12 ILE CG2 . 18230 1 127 . 1 1 12 12 ILE CD1 C 13 14.277 0.3 . 1 . . . B 12 ILE CD1 . 18230 1 128 . 1 1 12 12 ILE N N 15 119.540 0.3 . 1 . . . B 12 ILE N . 18230 1 129 . 1 1 13 13 ASN H H 1 9.040 0.020 . 1 . . . B 13 ASN H . 18230 1 130 . 1 1 13 13 ASN HA H 1 4.531 0.020 . 1 . . . B 13 ASN HA . 18230 1 131 . 1 1 13 13 ASN HB2 H 1 2.927 0.020 . 2 . . . B 13 ASN HB2 . 18230 1 132 . 1 1 13 13 ASN HB3 H 1 3.044 0.020 . 2 . . . B 13 ASN HB3 . 18230 1 133 . 1 1 13 13 ASN HD21 H 1 7.675 0.020 . 1 . . . B 13 ASN HD21 . 18230 1 134 . 1 1 13 13 ASN HD22 H 1 6.939 0.020 . 1 . . . B 13 ASN HD22 . 18230 1 135 . 1 1 13 13 ASN C C 13 178.867 0.3 . 1 . . . B 13 ASN C . 18230 1 136 . 1 1 13 13 ASN CA C 13 56.429 0.3 . 1 . . . B 13 ASN CA . 18230 1 137 . 1 1 13 13 ASN CB C 13 38.062 0.3 . 1 . . . B 13 ASN CB . 18230 1 138 . 1 1 13 13 ASN N N 15 121.587 0.3 . 1 . . . B 13 ASN N . 18230 1 139 . 1 1 13 13 ASN ND2 N 15 111.767 0.3 . 1 . . . B 13 ASN ND2 . 18230 1 140 . 1 1 14 14 VAL H H 1 8.954 0.020 . 1 . . . B 14 VAL H . 18230 1 141 . 1 1 14 14 VAL HA H 1 3.807 0.020 . 1 . . . B 14 VAL HA . 18230 1 142 . 1 1 14 14 VAL HB H 1 2.170 0.020 . 1 . . . B 14 VAL HB . 18230 1 143 . 1 1 14 14 VAL HG11 H 1 1.073 0.020 . 1 . . . B 14 VAL HG11 . 18230 1 144 . 1 1 14 14 VAL HG12 H 1 1.073 0.020 . 1 . . . B 14 VAL HG12 . 18230 1 145 . 1 1 14 14 VAL HG13 H 1 1.073 0.020 . 1 . . . B 14 VAL HG13 . 18230 1 146 . 1 1 14 14 VAL HG21 H 1 1.110 0.020 . 1 . . . B 14 VAL HG21 . 18230 1 147 . 1 1 14 14 VAL HG22 H 1 1.110 0.020 . 1 . . . B 14 VAL HG22 . 18230 1 148 . 1 1 14 14 VAL HG23 H 1 1.110 0.020 . 1 . . . B 14 VAL HG23 . 18230 1 149 . 1 1 14 14 VAL C C 13 177.113 0.3 . 1 . . . B 14 VAL C . 18230 1 150 . 1 1 14 14 VAL CA C 13 66.508 0.3 . 1 . . . B 14 VAL CA . 18230 1 151 . 1 1 14 14 VAL CB C 13 31.597 0.3 . 1 . . . B 14 VAL CB . 18230 1 152 . 1 1 14 14 VAL CG1 C 13 22.281 0.3 . 1 . . . B 14 VAL CG1 . 18230 1 153 . 1 1 14 14 VAL CG2 C 13 23.641 0.3 . 1 . . . B 14 VAL CG2 . 18230 1 154 . 1 1 14 14 VAL N N 15 120.603 0.3 . 1 . . . B 14 VAL N . 18230 1 155 . 1 1 15 15 PHE H H 1 6.956 0.020 . 1 . . . B 15 PHE H . 18230 1 156 . 1 1 15 15 PHE HA H 1 3.459 0.020 . 1 . . . B 15 PHE HA . 18230 1 157 . 1 1 15 15 PHE HB2 H 1 2.390 0.020 . 2 . . . B 15 PHE HB2 . 18230 1 158 . 1 1 15 15 PHE HB3 H 1 2.958 0.020 . 2 . . . B 15 PHE HB3 . 18230 1 159 . 1 1 15 15 PHE HD1 H 1 5.533 0.020 . 1 . . . B 15 PHE HD1 . 18230 1 160 . 1 1 15 15 PHE HD2 H 1 5.533 0.020 . 1 . . . B 15 PHE HD2 . 18230 1 161 . 1 1 15 15 PHE HE1 H 1 6.775 0.020 . 1 . . . B 15 PHE HE1 . 18230 1 162 . 1 1 15 15 PHE HE2 H 1 6.775 0.020 . 1 . . . B 15 PHE HE2 . 18230 1 163 . 1 1 15 15 PHE HZ H 1 7.335 0.020 . 1 . . . B 15 PHE HZ . 18230 1 164 . 1 1 15 15 PHE C C 13 177.257 0.3 . 1 . . . B 15 PHE C . 18230 1 165 . 1 1 15 15 PHE CA C 13 62.576 0.3 . 1 . . . B 15 PHE CA . 18230 1 166 . 1 1 15 15 PHE CB C 13 39.052 0.3 . 1 . . . B 15 PHE CB . 18230 1 167 . 1 1 15 15 PHE CD1 C 13 131.505 0.3 . 1 . . . B 15 PHE CD1 . 18230 1 168 . 1 1 15 15 PHE CE1 C 13 131.410 0.3 . 1 . . . B 15 PHE CE1 . 18230 1 169 . 1 1 15 15 PHE CE2 C 13 131.410 0.3 . 1 . . . B 15 PHE CE2 . 18230 1 170 . 1 1 15 15 PHE CZ C 13 129.311 0.3 . 1 . . . B 15 PHE CZ . 18230 1 171 . 1 1 15 15 PHE N N 15 117.585 0.3 . 1 . . . B 15 PHE N . 18230 1 172 . 1 1 16 16 HIS H H 1 7.736 0.020 . 1 . . . B 16 HIS H . 18230 1 173 . 1 1 16 16 HIS HA H 1 4.839 0.020 . 1 . . . B 16 HIS HA . 18230 1 174 . 1 1 16 16 HIS HB2 H 1 3.069 0.020 . 2 . . . B 16 HIS HB2 . 18230 1 175 . 1 1 16 16 HIS HB3 H 1 3.147 0.020 . 2 . . . B 16 HIS HB3 . 18230 1 176 . 1 1 16 16 HIS HD2 H 1 7.104 0.020 . 5 . . . B 16 HIS HD2 . 18230 1 177 . 1 1 16 16 HIS CA C 13 58.478 0.3 . 1 . . . B 16 HIS CA . 18230 1 178 . 1 1 16 16 HIS CB C 13 28.920 0.3 . 1 . . . B 16 HIS CB . 18230 1 179 . 1 1 16 16 HIS CD2 C 13 124.258 0.3 . 5 . . . B 16 HIS CD2 . 18230 1 180 . 1 1 16 16 HIS N N 15 115.204 0.3 . 1 . . . B 16 HIS N . 18230 1 181 . 1 1 17 17 ALA H H 1 8.066 0.020 . 1 . . . B 17 ALA H . 18230 1 182 . 1 1 17 17 ALA HA H 1 4.036 0.020 . 1 . . . B 17 ALA HA . 18230 1 183 . 1 1 17 17 ALA HB1 H 1 1.314 0.020 . 1 . . . B 17 ALA HB1 . 18230 1 184 . 1 1 17 17 ALA HB2 H 1 1.314 0.020 . 1 . . . B 17 ALA HB2 . 18230 1 185 . 1 1 17 17 ALA HB3 H 1 1.314 0.020 . 1 . . . B 17 ALA HB3 . 18230 1 186 . 1 1 17 17 ALA C C 13 178.867 0.3 . 1 . . . B 17 ALA C . 18230 1 187 . 1 1 17 17 ALA CA C 13 54.145 0.3 . 1 . . . B 17 ALA CA . 18230 1 188 . 1 1 17 17 ALA CB C 13 17.661 0.3 . 1 . . . B 17 ALA CB . 18230 1 189 . 1 1 17 17 ALA N N 15 123.201 0.3 . 1 . . . B 17 ALA N . 18230 1 190 . 1 1 18 18 HIS H H 1 7.047 0.020 . 1 . . . B 18 HIS H . 18230 1 191 . 1 1 18 18 HIS HA H 1 4.372 0.020 . 1 . . . B 18 HIS HA . 18230 1 192 . 1 1 18 18 HIS HB2 H 1 2.489 0.020 . 2 . . . B 18 HIS HB2 . 18230 1 193 . 1 1 18 18 HIS HB3 H 1 2.886 0.020 . 2 . . . B 18 HIS HB3 . 18230 1 194 . 1 1 18 18 HIS C C 13 175.568 0.3 . 1 . . . B 18 HIS C . 18230 1 195 . 1 1 18 18 HIS CA C 13 57.413 0.3 . 1 . . . B 18 HIS CA . 18230 1 196 . 1 1 18 18 HIS CB C 13 32.753 0.3 . 1 . . . B 18 HIS CB . 18230 1 197 . 1 1 18 18 HIS N N 15 113.974 0.3 . 1 . . . B 18 HIS N . 18230 1 198 . 1 1 19 19 SER H H 1 8.470 0.020 . 1 . . . B 19 SER H . 18230 1 199 . 1 1 19 19 SER HA H 1 3.658 0.020 . 1 . . . B 19 SER HA . 18230 1 200 . 1 1 19 19 SER HB2 H 1 3.043 0.020 . 2 . . . B 19 SER HB2 . 18230 1 201 . 1 1 19 19 SER HB3 H 1 2.108 0.020 . 2 . . . B 19 SER HB3 . 18230 1 202 . 1 1 19 19 SER CA C 13 61.247 0.3 . 1 . . . B 19 SER CA . 18230 1 203 . 1 1 19 19 SER CB C 13 61.323 0.3 . 1 . . . B 19 SER CB . 18230 1 204 . 1 1 19 19 SER N N 15 113.745 0.3 . 1 . . . B 19 SER N . 18230 1 205 . 1 1 20 20 GLY H H 1 7.739 0.020 . 1 . . . B 20 GLY H . 18230 1 206 . 1 1 20 20 GLY HA2 H 1 3.727 0.020 . 2 . . . B 20 GLY HA2 . 18230 1 207 . 1 1 20 20 GLY HA3 H 1 4.089 0.020 . 2 . . . B 20 GLY HA3 . 18230 1 208 . 1 1 20 20 GLY CA C 13 45.382 0.3 . 1 . . . B 20 GLY CA . 18230 1 209 . 1 1 20 20 GLY N N 15 111.711 0.3 . 1 . . . B 20 GLY N . 18230 1 210 . 1 1 21 21 LYS H H 1 7.200 0.020 . 1 . . . B 21 LYS H . 18230 1 211 . 1 1 21 21 LYS HA H 1 3.914 0.020 . 1 . . . B 21 LYS HA . 18230 1 212 . 1 1 21 21 LYS HB2 H 1 1.864 0.020 . 2 . . . B 21 LYS HB2 . 18230 1 213 . 1 1 21 21 LYS HB3 H 1 2.105 0.020 . 2 . . . B 21 LYS HB3 . 18230 1 214 . 1 1 21 21 LYS HG2 H 1 1.435 0.020 . 2 . . . B 21 LYS HG2 . 18230 1 215 . 1 1 21 21 LYS HG3 H 1 1.481 0.020 . 2 . . . B 21 LYS HG3 . 18230 1 216 . 1 1 21 21 LYS HD2 H 1 1.655 0.020 . 2 . . . B 21 LYS HD2 . 18230 1 217 . 1 1 21 21 LYS HD3 H 1 1.633 0.020 . 2 . . . B 21 LYS HD3 . 18230 1 218 . 1 1 21 21 LYS HE2 H 1 2.942 0.020 . 2 . . . B 21 LYS HE2 . 18230 1 219 . 1 1 21 21 LYS HE3 H 1 2.985 0.020 . 2 . . . B 21 LYS HE3 . 18230 1 220 . 1 1 21 21 LYS C C 13 177.192 0.3 . 1 . . . B 21 LYS C . 18230 1 221 . 1 1 21 21 LYS CA C 13 59.337 0.3 . 1 . . . B 21 LYS CA . 18230 1 222 . 1 1 21 21 LYS CB C 13 32.688 0.3 . 1 . . . B 21 LYS CB . 18230 1 223 . 1 1 21 21 LYS CG C 13 25.281 0.3 . 1 . . . B 21 LYS CG . 18230 1 224 . 1 1 21 21 LYS CD C 13 28.945 0.3 . 1 . . . B 21 LYS CD . 18230 1 225 . 1 1 21 21 LYS CE C 13 41.759 0.3 . 1 . . . B 21 LYS CE . 18230 1 226 . 1 1 21 21 LYS N N 15 122.328 0.3 . 1 . . . B 21 LYS N . 18230 1 227 . 1 1 22 22 GLU H H 1 9.369 0.020 . 1 . . . B 22 GLU H . 18230 1 228 . 1 1 22 22 GLU HA H 1 4.657 0.020 . 1 . . . B 22 GLU HA . 18230 1 229 . 1 1 22 22 GLU HB2 H 1 1.798 0.020 . 2 . . . B 22 GLU HB2 . 18230 1 230 . 1 1 22 22 GLU HB3 H 1 2.000 0.020 . 2 . . . B 22 GLU HB3 . 18230 1 231 . 1 1 22 22 GLU HG2 H 1 1.887 0.020 . 2 . . . B 22 GLU HG2 . 18230 1 232 . 1 1 22 22 GLU HG3 H 1 2.088 0.020 . 2 . . . B 22 GLU HG3 . 18230 1 233 . 1 1 22 22 GLU C C 13 175.882 0.3 . 1 . . . B 22 GLU C . 18230 1 234 . 1 1 22 22 GLU CA C 13 54.104 0.3 . 1 . . . B 22 GLU CA . 18230 1 235 . 1 1 22 22 GLU CB C 13 33.003 0.3 . 1 . . . B 22 GLU CB . 18230 1 236 . 1 1 22 22 GLU CG C 13 34.594 0.3 . 1 . . . B 22 GLU CG . 18230 1 237 . 1 1 22 22 GLU N N 15 115.975 0.3 . 1 . . . B 22 GLU N . 18230 1 238 . 1 1 23 23 GLY HA2 H 1 3.950 0.020 . 2 . . . B 23 GLY HA2 . 18230 1 239 . 1 1 23 23 GLY HA3 H 1 3.678 0.020 . 2 . . . B 23 GLY HA3 . 18230 1 240 . 1 1 23 23 GLY CA C 13 45.836 0.3 . 1 . . . B 23 GLY CA . 18230 1 241 . 1 1 25 25 LYS HA H 1 4.276 0.020 . 1 . . . B 25 LYS HA . 18230 1 242 . 1 1 25 25 LYS HB2 H 1 1.404 0.020 . 2 . . . B 25 LYS HB2 . 18230 1 243 . 1 1 25 25 LYS HB3 H 1 1.435 0.020 . 2 . . . B 25 LYS HB3 . 18230 1 244 . 1 1 25 25 LYS HG2 H 1 1.141 0.020 . 1 . . . B 25 LYS HG2 . 18230 1 245 . 1 1 25 25 LYS HG3 H 1 1.141 0.020 . 1 . . . B 25 LYS HG3 . 18230 1 246 . 1 1 25 25 LYS HD2 H 1 1.523 0.020 . 1 . . . B 25 LYS HD2 . 18230 1 247 . 1 1 25 25 LYS HD3 H 1 1.523 0.020 . 1 . . . B 25 LYS HD3 . 18230 1 248 . 1 1 25 25 LYS HE2 H 1 2.913 0.020 . 2 . . . B 25 LYS HE2 . 18230 1 249 . 1 1 25 25 LYS HE3 H 1 2.890 0.020 . 2 . . . B 25 LYS HE3 . 18230 1 250 . 1 1 25 25 LYS CA C 13 57.980 0.3 . 1 . . . B 25 LYS CA . 18230 1 251 . 1 1 25 25 LYS CB C 13 31.208 0.3 . 1 . . . B 25 LYS CB . 18230 1 252 . 1 1 25 25 LYS CG C 13 24.431 0.3 . 1 . . . B 25 LYS CG . 18230 1 253 . 1 1 25 25 LYS CD C 13 29.027 0.3 . 1 . . . B 25 LYS CD . 18230 1 254 . 1 1 25 25 LYS CE C 13 41.927 0.3 . 1 . . . B 25 LYS CE . 18230 1 255 . 1 1 26 26 TYR H H 1 9.414 0.020 . 1 . . . B 26 TYR H . 18230 1 256 . 1 1 26 26 TYR HA H 1 4.705 0.020 . 1 . . . B 26 TYR HA . 18230 1 257 . 1 1 26 26 TYR HB2 H 1 2.985 0.020 . 2 . . . B 26 TYR HB2 . 18230 1 258 . 1 1 26 26 TYR HB3 H 1 3.562 0.020 . 2 . . . B 26 TYR HB3 . 18230 1 259 . 1 1 26 26 TYR HD1 H 1 7.225 0.020 . 1 . . . B 26 TYR HD1 . 18230 1 260 . 1 1 26 26 TYR HD2 H 1 7.225 0.020 . 1 . . . B 26 TYR HD2 . 18230 1 261 . 1 1 26 26 TYR HE1 H 1 6.665 0.020 . 3 . . . B 26 TYR HE1 . 18230 1 262 . 1 1 26 26 TYR HE2 H 1 6.663 0.020 . 3 . . . B 26 TYR HE2 . 18230 1 263 . 1 1 26 26 TYR C C 13 173.696 0.3 . 1 . . . B 26 TYR C . 18230 1 264 . 1 1 26 26 TYR CA C 13 56.180 0.3 . 1 . . . B 26 TYR CA . 18230 1 265 . 1 1 26 26 TYR CB C 13 38.049 0.3 . 1 . . . B 26 TYR CB . 18230 1 266 . 1 1 26 26 TYR CD1 C 13 133.088 0.3 . 1 . . . B 26 TYR CD1 . 18230 1 267 . 1 1 26 26 TYR CD2 C 13 133.088 0.3 . 1 . . . B 26 TYR CD2 . 18230 1 268 . 1 1 26 26 TYR CE1 C 13 118.184 0.3 . 1 . . . B 26 TYR CE1 . 18230 1 269 . 1 1 26 26 TYR CE2 C 13 118.184 0.3 . 1 . . . B 26 TYR CE2 . 18230 1 270 . 1 1 26 26 TYR N N 15 119.825 0.3 . 1 . . . B 26 TYR N . 18230 1 271 . 1 1 27 27 LYS H H 1 7.107 0.020 . 1 . . . B 27 LYS H . 18230 1 272 . 1 1 27 27 LYS HA H 1 5.120 0.020 . 1 . . . B 27 LYS HA . 18230 1 273 . 1 1 27 27 LYS HB2 H 1 1.549 0.020 . 2 . . . B 27 LYS HB2 . 18230 1 274 . 1 1 27 27 LYS HB3 H 1 1.645 0.020 . 2 . . . B 27 LYS HB3 . 18230 1 275 . 1 1 27 27 LYS HG2 H 1 1.435 0.020 . 2 . . . B 27 LYS HG2 . 18230 1 276 . 1 1 27 27 LYS HG3 H 1 1.350 0.020 . 2 . . . B 27 LYS HG3 . 18230 1 277 . 1 1 27 27 LYS HD2 H 1 1.604 0.020 . 2 . . . B 27 LYS HD2 . 18230 1 278 . 1 1 27 27 LYS HD3 H 1 1.458 0.020 . 2 . . . B 27 LYS HD3 . 18230 1 279 . 1 1 27 27 LYS HE2 H 1 3.022 0.020 . 1 . . . B 27 LYS HE2 . 18230 1 280 . 1 1 27 27 LYS HE3 H 1 3.022 0.020 . 1 . . . B 27 LYS HE3 . 18230 1 281 . 1 1 27 27 LYS C C 13 174.678 0.3 . 1 . . . B 27 LYS C . 18230 1 282 . 1 1 27 27 LYS CA C 13 54.990 0.3 . 1 . . . B 27 LYS CA . 18230 1 283 . 1 1 27 27 LYS CB C 13 38.841 0.3 . 1 . . . B 27 LYS CB . 18230 1 284 . 1 1 27 27 LYS CG C 13 25.918 0.3 . 1 . . . B 27 LYS CG . 18230 1 285 . 1 1 27 27 LYS CD C 13 30.027 0.3 . 1 . . . B 27 LYS CD . 18230 1 286 . 1 1 27 27 LYS CE C 13 41.595 0.3 . 1 . . . B 27 LYS CE . 18230 1 287 . 1 1 27 27 LYS N N 15 114.922 0.3 . 1 . . . B 27 LYS N . 18230 1 288 . 1 1 28 28 LEU H H 1 9.757 0.020 . 1 . . . B 28 LEU H . 18230 1 289 . 1 1 28 28 LEU HA H 1 5.184 0.020 . 1 . . . B 28 LEU HA . 18230 1 290 . 1 1 28 28 LEU HB2 H 1 2.037 0.020 . 2 . . . B 28 LEU HB2 . 18230 1 291 . 1 1 28 28 LEU HB3 H 1 1.210 0.020 . 2 . . . B 28 LEU HB3 . 18230 1 292 . 1 1 28 28 LEU HD11 H 1 0.653 0.020 . 1 . . . B 28 LEU HD11 . 18230 1 293 . 1 1 28 28 LEU HD12 H 1 0.653 0.020 . 1 . . . B 28 LEU HD12 . 18230 1 294 . 1 1 28 28 LEU HD13 H 1 0.653 0.020 . 1 . . . B 28 LEU HD13 . 18230 1 295 . 1 1 28 28 LEU HD21 H 1 0.122 0.020 . 1 . . . B 28 LEU HD21 . 18230 1 296 . 1 1 28 28 LEU HD22 H 1 0.122 0.020 . 1 . . . B 28 LEU HD22 . 18230 1 297 . 1 1 28 28 LEU HD23 H 1 0.122 0.020 . 1 . . . B 28 LEU HD23 . 18230 1 298 . 1 1 28 28 LEU CA C 13 52.775 0.3 . 1 . . . B 28 LEU CA . 18230 1 299 . 1 1 28 28 LEU CB C 13 43.037 0.3 . 1 . . . B 28 LEU CB . 18230 1 300 . 1 1 28 28 LEU CD1 C 13 27.469 0.3 . 1 . . . B 28 LEU CD1 . 18230 1 301 . 1 1 28 28 LEU CD2 C 13 24.043 0.3 . 1 . . . B 28 LEU CD2 . 18230 1 302 . 1 1 28 28 LEU N N 15 125.976 0.3 . 1 . . . B 28 LEU N . 18230 1 303 . 1 1 29 29 SER H H 1 9.908 0.020 . 1 . . . B 29 SER H . 18230 1 304 . 1 1 29 29 SER HA H 1 4.558 0.020 . 1 . . . B 29 SER HA . 18230 1 305 . 1 1 29 29 SER HB2 H 1 4.062 0.020 . 2 . . . B 29 SER HB2 . 18230 1 306 . 1 1 29 29 SER HB3 H 1 4.276 0.020 . 2 . . . B 29 SER HB3 . 18230 1 307 . 1 1 29 29 SER C C 13 174.338 0.3 . 1 . . . B 29 SER C . 18230 1 308 . 1 1 29 29 SER CA C 13 56.208 0.3 . 1 . . . B 29 SER CA . 18230 1 309 . 1 1 29 29 SER CB C 13 65.480 0.3 . 1 . . . B 29 SER CB . 18230 1 310 . 1 1 29 29 SER N N 15 121.025 0.3 . 1 . . . B 29 SER N . 18230 1 311 . 1 1 30 30 LYS H H 1 8.845 0.020 . 1 . . . B 30 LYS H . 18230 1 312 . 1 1 30 30 LYS HA H 1 3.847 0.020 . 1 . . . B 30 LYS HA . 18230 1 313 . 1 1 30 30 LYS HB2 H 1 1.785 0.020 . 2 . . . B 30 LYS HB2 . 18230 1 314 . 1 1 30 30 LYS HB3 H 1 1.739 0.020 . 2 . . . B 30 LYS HB3 . 18230 1 315 . 1 1 30 30 LYS HG2 H 1 1.336 0.020 . 2 . . . B 30 LYS HG2 . 18230 1 316 . 1 1 30 30 LYS HG3 H 1 1.376 0.020 . 2 . . . B 30 LYS HG3 . 18230 1 317 . 1 1 30 30 LYS HD2 H 1 1.633 0.020 . 1 . . . B 30 LYS HD2 . 18230 1 318 . 1 1 30 30 LYS HD3 H 1 1.633 0.020 . 1 . . . B 30 LYS HD3 . 18230 1 319 . 1 1 30 30 LYS HE2 H 1 2.926 0.020 . 2 . . . B 30 LYS HE2 . 18230 1 320 . 1 1 30 30 LYS HE3 H 1 2.956 0.020 . 2 . . . B 30 LYS HE3 . 18230 1 321 . 1 1 30 30 LYS C C 13 177.859 0.3 . 1 . . . B 30 LYS C . 18230 1 322 . 1 1 30 30 LYS CA C 13 61.302 0.3 . 1 . . . B 30 LYS CA . 18230 1 323 . 1 1 30 30 LYS CB C 13 32.011 0.3 . 1 . . . B 30 LYS CB . 18230 1 324 . 1 1 30 30 LYS CG C 13 25.564 0.3 . 1 . . . B 30 LYS CG . 18230 1 325 . 1 1 30 30 LYS CD C 13 29.200 0.3 . 1 . . . B 30 LYS CD . 18230 1 326 . 1 1 30 30 LYS CE C 13 41.759 0.3 . 1 . . . B 30 LYS CE . 18230 1 327 . 1 1 30 30 LYS N N 15 120.385 0.3 . 1 . . . B 30 LYS N . 18230 1 328 . 1 1 31 31 LYS H H 1 7.924 0.020 . 1 . . . B 31 LYS H . 18230 1 329 . 1 1 31 31 LYS HA H 1 3.901 0.020 . 1 . . . B 31 LYS HA . 18230 1 330 . 1 1 31 31 LYS HB2 H 1 1.676 0.020 . 2 . . . B 31 LYS HB2 . 18230 1 331 . 1 1 31 31 LYS HB3 H 1 1.864 0.020 . 2 . . . B 31 LYS HB3 . 18230 1 332 . 1 1 31 31 LYS HG2 H 1 1.376 0.020 . 2 . . . B 31 LYS HG2 . 18230 1 333 . 1 1 31 31 LYS HG3 H 1 1.479 0.020 . 2 . . . B 31 LYS HG3 . 18230 1 334 . 1 1 31 31 LYS HD2 H 1 1.633 0.020 . 1 . . . B 31 LYS HD2 . 18230 1 335 . 1 1 31 31 LYS HD3 H 1 1.633 0.020 . 1 . . . B 31 LYS HD3 . 18230 1 336 . 1 1 31 31 LYS HE2 H 1 2.963 0.020 . 1 . . . B 31 LYS HE2 . 18230 1 337 . 1 1 31 31 LYS HE3 H 1 2.963 0.020 . 1 . . . B 31 LYS HE3 . 18230 1 338 . 1 1 31 31 LYS CA C 13 59.613 0.3 . 1 . . . B 31 LYS CA . 18230 1 339 . 1 1 31 31 LYS CB C 13 32.999 0.3 . 1 . . . B 31 LYS CB . 18230 1 340 . 1 1 31 31 LYS CG C 13 24.587 0.3 . 1 . . . B 31 LYS CG . 18230 1 341 . 1 1 31 31 LYS CD C 13 29.183 0.3 . 1 . . . B 31 LYS CD . 18230 1 342 . 1 1 31 31 LYS CE C 13 41.857 0.3 . 1 . . . B 31 LYS CE . 18230 1 343 . 1 1 31 31 LYS N N 15 118.358 0.3 . 1 . . . B 31 LYS N . 18230 1 344 . 1 1 32 32 GLU H H 1 7.502 0.020 . 1 . . . B 32 GLU H . 18230 1 345 . 1 1 32 32 GLU HA H 1 3.901 0.020 . 1 . . . B 32 GLU HA . 18230 1 346 . 1 1 32 32 GLU HB2 H 1 2.177 0.020 . 1 . . . B 32 GLU HB2 . 18230 1 347 . 1 1 32 32 GLU HB3 H 1 2.177 0.020 . 1 . . . B 32 GLU HB3 . 18230 1 348 . 1 1 32 32 GLU HG2 H 1 2.390 0.020 . 2 . . . B 32 GLU HG2 . 18230 1 349 . 1 1 32 32 GLU HG3 H 1 2.540 0.020 . 2 . . . B 32 GLU HG3 . 18230 1 350 . 1 1 32 32 GLU CA C 13 58.838 0.3 . 1 . . . B 32 GLU CA . 18230 1 351 . 1 1 32 32 GLU CB C 13 30.663 0.3 . 1 . . . B 32 GLU CB . 18230 1 352 . 1 1 32 32 GLU CG C 13 37.062 0.3 . 1 . . . B 32 GLU CG . 18230 1 353 . 1 1 32 32 GLU N N 15 119.355 0.3 . 1 . . . B 32 GLU N . 18230 1 354 . 1 1 33 33 LEU H H 1 9.076 0.020 . 1 . . . B 33 LEU H . 18230 1 355 . 1 1 33 33 LEU HA H 1 3.908 0.020 . 1 . . . B 33 LEU HA . 18230 1 356 . 1 1 33 33 LEU HB2 H 1 1.300 0.020 . 2 . . . B 33 LEU HB2 . 18230 1 357 . 1 1 33 33 LEU HB3 H 1 1.985 0.020 . 2 . . . B 33 LEU HB3 . 18230 1 358 . 1 1 33 33 LEU HG H 1 1.947 0.020 . 1 . . . B 33 LEU HG . 18230 1 359 . 1 1 33 33 LEU HD11 H 1 0.687 0.020 . 1 . . . B 33 LEU HD11 . 18230 1 360 . 1 1 33 33 LEU HD12 H 1 0.687 0.020 . 1 . . . B 33 LEU HD12 . 18230 1 361 . 1 1 33 33 LEU HD13 H 1 0.687 0.020 . 1 . . . B 33 LEU HD13 . 18230 1 362 . 1 1 33 33 LEU HD21 H 1 0.802 0.020 . 1 . . . B 33 LEU HD21 . 18230 1 363 . 1 1 33 33 LEU HD22 H 1 0.802 0.020 . 1 . . . B 33 LEU HD22 . 18230 1 364 . 1 1 33 33 LEU HD23 H 1 0.802 0.020 . 1 . . . B 33 LEU HD23 . 18230 1 365 . 1 1 33 33 LEU C C 13 177.571 0.3 . 1 . . . B 33 LEU C . 18230 1 366 . 1 1 33 33 LEU CA C 13 57.775 0.3 . 1 . . . B 33 LEU CA . 18230 1 367 . 1 1 33 33 LEU CB C 13 41.489 0.3 . 1 . . . B 33 LEU CB . 18230 1 368 . 1 1 33 33 LEU CG C 13 26.503 0.3 . 1 . . . B 33 LEU CG . 18230 1 369 . 1 1 33 33 LEU CD1 C 13 22.620 0.3 . 1 . . . B 33 LEU CD1 . 18230 1 370 . 1 1 33 33 LEU CD2 C 13 26.328 0.3 . 1 . . . B 33 LEU CD2 . 18230 1 371 . 1 1 33 33 LEU N N 15 119.533 0.3 . 1 . . . B 33 LEU N . 18230 1 372 . 1 1 34 34 LYS H H 1 8.262 0.020 . 1 . . . B 34 LYS H . 18230 1 373 . 1 1 34 34 LYS HA H 1 3.646 0.020 . 1 . . . B 34 LYS HA . 18230 1 374 . 1 1 34 34 LYS HB2 H 1 1.864 0.020 . 2 . . . B 34 LYS HB2 . 18230 1 375 . 1 1 34 34 LYS HB3 H 1 2.103 0.020 . 2 . . . B 34 LYS HB3 . 18230 1 376 . 1 1 34 34 LYS HG2 H 1 1.289 0.020 . 2 . . . B 34 LYS HG2 . 18230 1 377 . 1 1 34 34 LYS HG3 H 1 1.302 0.020 . 2 . . . B 34 LYS HG3 . 18230 1 378 . 1 1 34 34 LYS HD2 H 1 1.708 0.020 . 2 . . . B 34 LYS HD2 . 18230 1 379 . 1 1 34 34 LYS HD3 H 1 1.655 0.020 . 2 . . . B 34 LYS HD3 . 18230 1 380 . 1 1 34 34 LYS HE2 H 1 2.941 0.020 . 2 . . . B 34 LYS HE2 . 18230 1 381 . 1 1 34 34 LYS HE3 H 1 2.905 0.020 . 2 . . . B 34 LYS HE3 . 18230 1 382 . 1 1 34 34 LYS CA C 13 60.583 0.3 . 1 . . . B 34 LYS CA . 18230 1 383 . 1 1 34 34 LYS CB C 13 32.065 0.3 . 1 . . . B 34 LYS CB . 18230 1 384 . 1 1 34 34 LYS CG C 13 24.980 0.3 . 1 . . . B 34 LYS CG . 18230 1 385 . 1 1 34 34 LYS CD C 13 29.330 0.3 . 1 . . . B 34 LYS CD . 18230 1 386 . 1 1 34 34 LYS CE C 13 41.841 0.3 . 1 . . . B 34 LYS CE . 18230 1 387 . 1 1 34 34 LYS N N 15 119.251 0.3 . 1 . . . B 34 LYS N . 18230 1 388 . 1 1 35 35 GLU H H 1 7.742 0.020 . 1 . . . B 35 GLU H . 18230 1 389 . 1 1 35 35 GLU HA H 1 3.995 0.020 . 1 . . . B 35 GLU HA . 18230 1 390 . 1 1 35 35 GLU HB2 H 1 2.092 0.020 . 2 . . . B 35 GLU HB2 . 18230 1 391 . 1 1 35 35 GLU HB3 H 1 2.159 0.020 . 2 . . . B 35 GLU HB3 . 18230 1 392 . 1 1 35 35 GLU HG2 H 1 2.486 0.020 . 2 . . . B 35 GLU HG2 . 18230 1 393 . 1 1 35 35 GLU HG3 H 1 2.361 0.020 . 2 . . . B 35 GLU HG3 . 18230 1 394 . 1 1 35 35 GLU C C 13 178.776 0.3 . 1 . . . B 35 GLU C . 18230 1 395 . 1 1 35 35 GLU CA C 13 59.586 0.3 . 1 . . . B 35 GLU CA . 18230 1 396 . 1 1 35 35 GLU CB C 13 28.949 0.3 . 1 . . . B 35 GLU CB . 18230 1 397 . 1 1 35 35 GLU CG C 13 36.730 0.3 . 1 . . . B 35 GLU CG . 18230 1 398 . 1 1 35 35 GLU N N 15 117.642 0.3 . 1 . . . B 35 GLU N . 18230 1 399 . 1 1 36 36 LEU H H 1 8.304 0.020 . 1 . . . B 36 LEU H . 18230 1 400 . 1 1 36 36 LEU HA H 1 2.696 0.020 . 1 . . . B 36 LEU HA . 18230 1 401 . 1 1 36 36 LEU HB2 H 1 1.475 0.020 . 2 . . . B 36 LEU HB2 . 18230 1 402 . 1 1 36 36 LEU HB3 H 1 1.127 0.020 . 2 . . . B 36 LEU HB3 . 18230 1 403 . 1 1 36 36 LEU HG H 1 1.499 0.020 . 1 . . . B 36 LEU HG . 18230 1 404 . 1 1 36 36 LEU HD11 H 1 0.707 0.020 . 1 . . . B 36 LEU HD11 . 18230 1 405 . 1 1 36 36 LEU HD12 H 1 0.707 0.020 . 1 . . . B 36 LEU HD12 . 18230 1 406 . 1 1 36 36 LEU HD13 H 1 0.707 0.020 . 1 . . . B 36 LEU HD13 . 18230 1 407 . 1 1 36 36 LEU HD21 H 1 0.649 0.020 . 1 . . . B 36 LEU HD21 . 18230 1 408 . 1 1 36 36 LEU HD22 H 1 0.649 0.020 . 1 . . . B 36 LEU HD22 . 18230 1 409 . 1 1 36 36 LEU HD23 H 1 0.649 0.020 . 1 . . . B 36 LEU HD23 . 18230 1 410 . 1 1 36 36 LEU CA C 13 59.697 0.3 . 1 . . . B 36 LEU CA . 18230 1 411 . 1 1 36 36 LEU CB C 13 41.968 0.3 . 1 . . . B 36 LEU CB . 18230 1 412 . 1 1 36 36 LEU CD1 C 13 27.372 0.3 . 1 . . . B 36 LEU CD1 . 18230 1 413 . 1 1 36 36 LEU CD2 C 13 24.190 0.3 . 1 . . . B 36 LEU CD2 . 18230 1 414 . 1 1 36 36 LEU N N 15 124.753 0.3 . 1 . . . B 36 LEU N . 18230 1 415 . 1 1 37 37 LEU H H 1 8.684 0.020 . 1 . . . B 37 LEU H . 18230 1 416 . 1 1 37 37 LEU HA H 1 3.727 0.020 . 1 . . . B 37 LEU HA . 18230 1 417 . 1 1 37 37 LEU HB2 H 1 1.261 0.020 . 2 . . . B 37 LEU HB2 . 18230 1 418 . 1 1 37 37 LEU HB3 H 1 1.944 0.020 . 2 . . . B 37 LEU HB3 . 18230 1 419 . 1 1 37 37 LEU HG H 1 1.715 0.020 . 1 . . . B 37 LEU HG . 18230 1 420 . 1 1 37 37 LEU HD11 H 1 0.693 0.020 . 1 . . . B 37 LEU HD11 . 18230 1 421 . 1 1 37 37 LEU HD12 H 1 0.693 0.020 . 1 . . . B 37 LEU HD12 . 18230 1 422 . 1 1 37 37 LEU HD13 H 1 0.693 0.020 . 1 . . . B 37 LEU HD13 . 18230 1 423 . 1 1 37 37 LEU HD21 H 1 0.825 0.020 . 1 . . . B 37 LEU HD21 . 18230 1 424 . 1 1 37 37 LEU HD22 H 1 0.825 0.020 . 1 . . . B 37 LEU HD22 . 18230 1 425 . 1 1 37 37 LEU HD23 H 1 0.825 0.020 . 1 . . . B 37 LEU HD23 . 18230 1 426 . 1 1 37 37 LEU CA C 13 58.312 0.3 . 1 . . . B 37 LEU CA . 18230 1 427 . 1 1 37 37 LEU CB C 13 41.800 0.3 . 1 . . . B 37 LEU CB . 18230 1 428 . 1 1 37 37 LEU CG C 13 27.596 0.3 . 1 . . . B 37 LEU CG . 18230 1 429 . 1 1 37 37 LEU CD1 C 13 22.400 0.3 . 1 . . . B 37 LEU CD1 . 18230 1 430 . 1 1 37 37 LEU CD2 C 13 26.355 0.3 . 1 . . . B 37 LEU CD2 . 18230 1 431 . 1 1 37 37 LEU N N 15 119.058 0.3 . 1 . . . B 37 LEU N . 18230 1 432 . 1 1 38 38 GLN H H 1 8.510 0.020 . 1 . . . B 38 GLN H . 18230 1 433 . 1 1 38 38 GLN HA H 1 3.941 0.020 . 1 . . . B 38 GLN HA . 18230 1 434 . 1 1 38 38 GLN HB2 H 1 2.038 0.020 . 2 . . . B 38 GLN HB2 . 18230 1 435 . 1 1 38 38 GLN HB3 H 1 2.172 0.020 . 2 . . . B 38 GLN HB3 . 18230 1 436 . 1 1 38 38 GLN HG2 H 1 2.489 0.020 . 2 . . . B 38 GLN HG2 . 18230 1 437 . 1 1 38 38 GLN HG3 H 1 2.332 0.020 . 2 . . . B 38 GLN HG3 . 18230 1 438 . 1 1 38 38 GLN HE21 H 1 6.767 0.020 . 1 . . . B 38 GLN HE21 . 18230 1 439 . 1 1 38 38 GLN HE22 H 1 7.422 0.020 . 1 . . . B 38 GLN HE22 . 18230 1 440 . 1 1 38 38 GLN C C 13 177.584 0.3 . 1 . . . B 38 GLN C . 18230 1 441 . 1 1 38 38 GLN CA C 13 58.478 0.3 . 1 . . . B 38 GLN CA . 18230 1 442 . 1 1 38 38 GLN CB C 13 29.027 0.3 . 1 . . . B 38 GLN CB . 18230 1 443 . 1 1 38 38 GLN CG C 13 34.448 0.3 . 1 . . . B 38 GLN CG . 18230 1 444 . 1 1 38 38 GLN N N 15 114.728 0.3 . 1 . . . B 38 GLN N . 18230 1 445 . 1 1 38 38 GLN NE2 N 15 111.751 0.3 . 1 . . . B 38 GLN NE2 . 18230 1 446 . 1 1 39 39 THR H H 1 7.863 0.020 . 1 . . . B 39 THR H . 18230 1 447 . 1 1 39 39 THR HA H 1 4.238 0.020 . 1 . . . B 39 THR HA . 18230 1 448 . 1 1 39 39 THR HB H 1 4.215 0.020 . 1 . . . B 39 THR HB . 18230 1 449 . 1 1 39 39 THR HG21 H 1 1.409 0.020 . 1 . . . B 39 THR HG21 . 18230 1 450 . 1 1 39 39 THR HG22 H 1 1.409 0.020 . 1 . . . B 39 THR HG22 . 18230 1 451 . 1 1 39 39 THR HG23 H 1 1.409 0.020 . 1 . . . B 39 THR HG23 . 18230 1 452 . 1 1 39 39 THR C C 13 176.341 0.3 . 1 . . . B 39 THR C . 18230 1 453 . 1 1 39 39 THR CA C 13 64.874 0.3 . 1 . . . B 39 THR CA . 18230 1 454 . 1 1 39 39 THR CB C 13 69.919 0.3 . 1 . . . B 39 THR CB . 18230 1 455 . 1 1 39 39 THR CG2 C 13 21.704 0.3 . 1 . . . B 39 THR CG2 . 18230 1 456 . 1 1 39 39 THR N N 15 110.419 0.3 . 1 . . . B 39 THR N . 18230 1 457 . 1 1 40 40 GLU H H 1 8.468 0.020 . 1 . . . B 40 GLU H . 18230 1 458 . 1 1 40 40 GLU HA H 1 4.753 0.020 . 1 . . . B 40 GLU HA . 18230 1 459 . 1 1 40 40 GLU HB2 H 1 2.384 0.020 . 2 . . . B 40 GLU HB2 . 18230 1 460 . 1 1 40 40 GLU HB3 H 1 2.411 0.020 . 2 . . . B 40 GLU HB3 . 18230 1 461 . 1 1 40 40 GLU HG2 H 1 2.511 0.020 . 2 . . . B 40 GLU HG2 . 18230 1 462 . 1 1 40 40 GLU HG3 H 1 2.492 0.020 . 2 . . . B 40 GLU HG3 . 18230 1 463 . 1 1 40 40 GLU C C 13 177.807 0.3 . 1 . . . B 40 GLU C . 18230 1 464 . 1 1 40 40 GLU CA C 13 56.482 0.3 . 1 . . . B 40 GLU CA . 18230 1 465 . 1 1 40 40 GLU CB C 13 31.789 0.3 . 1 . . . B 40 GLU CB . 18230 1 466 . 1 1 40 40 GLU CG C 13 34.951 0.3 . 1 . . . B 40 GLU CG . 18230 1 467 . 1 1 40 40 GLU N N 15 117.514 0.3 . 1 . . . B 40 GLU N . 18230 1 468 . 1 1 41 41 LEU H H 1 7.682 0.020 . 1 . . . B 41 LEU H . 18230 1 469 . 1 1 41 41 LEU HA H 1 5.013 0.020 . 1 . . . B 41 LEU HA . 18230 1 470 . 1 1 41 41 LEU HB2 H 1 1.650 0.020 . 2 . . . B 41 LEU HB2 . 18230 1 471 . 1 1 41 41 LEU HB3 H 1 1.816 0.020 . 2 . . . B 41 LEU HB3 . 18230 1 472 . 1 1 41 41 LEU HG H 1 1.381 0.020 . 1 . . . B 41 LEU HG . 18230 1 473 . 1 1 41 41 LEU HD11 H 1 0.558 0.020 . 1 . . . B 41 LEU HD11 . 18230 1 474 . 1 1 41 41 LEU HD12 H 1 0.558 0.020 . 1 . . . B 41 LEU HD12 . 18230 1 475 . 1 1 41 41 LEU HD13 H 1 0.558 0.020 . 1 . . . B 41 LEU HD13 . 18230 1 476 . 1 1 41 41 LEU HD21 H 1 0.771 0.020 . 1 . . . B 41 LEU HD21 . 18230 1 477 . 1 1 41 41 LEU HD22 H 1 0.771 0.020 . 1 . . . B 41 LEU HD22 . 18230 1 478 . 1 1 41 41 LEU HD23 H 1 0.771 0.020 . 1 . . . B 41 LEU HD23 . 18230 1 479 . 1 1 41 41 LEU CA C 13 52.830 0.3 . 1 . . . B 41 LEU CA . 18230 1 480 . 1 1 41 41 LEU CB C 13 43.623 0.3 . 1 . . . B 41 LEU CB . 18230 1 481 . 1 1 41 41 LEU CG C 13 27.383 0.3 . 1 . . . B 41 LEU CG . 18230 1 482 . 1 1 41 41 LEU CD1 C 13 25.869 0.3 . 1 . . . B 41 LEU CD1 . 18230 1 483 . 1 1 41 41 LEU CD2 C 13 23.740 0.3 . 1 . . . B 41 LEU CD2 . 18230 1 484 . 1 1 41 41 LEU N N 15 121.141 0.3 . 1 . . . B 41 LEU N . 18230 1 485 . 1 1 42 42 SER H H 1 8.186 0.020 . 1 . . . B 42 SER H . 18230 1 486 . 1 1 42 42 SER HA H 1 4.055 0.020 . 1 . . . B 42 SER HA . 18230 1 487 . 1 1 42 42 SER HB2 H 1 3.946 0.020 . 2 . . . B 42 SER HB2 . 18230 1 488 . 1 1 42 42 SER HB3 H 1 3.990 0.020 . 2 . . . B 42 SER HB3 . 18230 1 489 . 1 1 42 42 SER C C 13 176.537 0.3 . 1 . . . B 42 SER C . 18230 1 490 . 1 1 42 42 SER CA C 13 61.552 0.3 . 1 . . . B 42 SER CA . 18230 1 491 . 1 1 42 42 SER CB C 13 62.783 0.3 . 1 . . . B 42 SER CB . 18230 1 492 . 1 1 42 42 SER N N 15 116.557 0.3 . 1 . . . B 42 SER N . 18230 1 493 . 1 1 43 43 GLY H H 1 8.880 0.020 . 1 . . . B 43 GLY H . 18230 1 494 . 1 1 43 43 GLY HA2 H 1 3.901 0.020 . 1 . . . B 43 GLY HA2 . 18230 1 495 . 1 1 43 43 GLY HA3 H 1 3.901 0.020 . 1 . . . B 43 GLY HA3 . 18230 1 496 . 1 1 43 43 GLY CA C 13 46.047 0.3 . 1 . . . B 43 GLY CA . 18230 1 497 . 1 1 43 43 GLY N N 15 111.517 0.3 . 1 . . . B 43 GLY N . 18230 1 498 . 1 1 44 44 PHE H H 1 7.972 0.020 . 1 . . . B 44 PHE H . 18230 1 499 . 1 1 44 44 PHE HA H 1 4.357 0.020 . 1 . . . B 44 PHE HA . 18230 1 500 . 1 1 44 44 PHE HB2 H 1 3.154 0.020 . 2 . . . B 44 PHE HB2 . 18230 1 501 . 1 1 44 44 PHE HB3 H 1 3.080 0.020 . 2 . . . B 44 PHE HB3 . 18230 1 502 . 1 1 44 44 PHE HD1 H 1 7.132 0.020 . 1 . . . B 44 PHE HD1 . 18230 1 503 . 1 1 44 44 PHE C C 13 176.851 0.3 . 1 . . . B 44 PHE C . 18230 1 504 . 1 1 44 44 PHE CA C 13 59.835 0.3 . 1 . . . B 44 PHE CA . 18230 1 505 . 1 1 44 44 PHE CB C 13 39.620 0.3 . 1 . . . B 44 PHE CB . 18230 1 506 . 1 1 44 44 PHE CD1 C 13 131.963 0.3 . 1 . . . B 44 PHE CD1 . 18230 1 507 . 1 1 44 44 PHE N N 15 122.405 0.3 . 1 . . . B 44 PHE N . 18230 1 508 . 1 1 45 45 LEU H H 1 8.148 0.020 . 1 . . . B 45 LEU H . 18230 1 509 . 1 1 45 45 LEU HA H 1 3.929 0.020 . 1 . . . B 45 LEU HA . 18230 1 510 . 1 1 45 45 LEU HB2 H 1 1.630 0.020 . 2 . . . B 45 LEU HB2 . 18230 1 511 . 1 1 45 45 LEU HB3 H 1 1.573 0.020 . 2 . . . B 45 LEU HB3 . 18230 1 512 . 1 1 45 45 LEU HG H 1 1.613 0.020 . 1 . . . B 45 LEU HG . 18230 1 513 . 1 1 45 45 LEU HD11 H 1 0.828 0.020 . 1 . . . B 45 LEU HD11 . 18230 1 514 . 1 1 45 45 LEU HD12 H 1 0.828 0.020 . 1 . . . B 45 LEU HD12 . 18230 1 515 . 1 1 45 45 LEU HD13 H 1 0.828 0.020 . 1 . . . B 45 LEU HD13 . 18230 1 516 . 1 1 45 45 LEU HD21 H 1 0.787 0.020 . 1 . . . B 45 LEU HD21 . 18230 1 517 . 1 1 45 45 LEU HD22 H 1 0.787 0.020 . 1 . . . B 45 LEU HD22 . 18230 1 518 . 1 1 45 45 LEU HD23 H 1 0.787 0.020 . 1 . . . B 45 LEU HD23 . 18230 1 519 . 1 1 45 45 LEU CA C 13 56.263 0.3 . 1 . . . B 45 LEU CA . 18230 1 520 . 1 1 45 45 LEU CB C 13 41.957 0.3 . 1 . . . B 45 LEU CB . 18230 1 521 . 1 1 45 45 LEU CG C 13 26.806 0.3 . 1 . . . B 45 LEU CG . 18230 1 522 . 1 1 45 45 LEU CD1 C 13 24.814 0.3 . 1 . . . B 45 LEU CD1 . 18230 1 523 . 1 1 45 45 LEU CD2 C 13 24.057 0.3 . 1 . . . B 45 LEU CD2 . 18230 1 524 . 1 1 45 45 LEU N N 15 119.444 0.3 . 1 . . . B 45 LEU N . 18230 1 525 . 1 1 46 46 ASP H H 1 8.307 0.020 . 1 . . . B 46 ASP H . 18230 1 526 . 1 1 46 46 ASP HA H 1 4.376 0.020 . 1 . . . B 46 ASP HA . 18230 1 527 . 1 1 46 46 ASP HB2 H 1 2.655 0.020 . 2 . . . B 46 ASP HB2 . 18230 1 528 . 1 1 46 46 ASP HB3 H 1 2.572 0.020 . 2 . . . B 46 ASP HB3 . 18230 1 529 . 1 1 46 46 ASP CA C 13 55.682 0.3 . 1 . . . B 46 ASP CA . 18230 1 530 . 1 1 46 46 ASP CB C 13 40.788 0.3 . 1 . . . B 46 ASP CB . 18230 1 531 . 1 1 46 46 ASP N N 15 120.023 0.3 . 1 . . . B 46 ASP N . 18230 1 532 . 1 1 47 47 ALA H H 1 7.606 0.020 . 1 . . . B 47 ALA H . 18230 1 533 . 1 1 47 47 ALA HA H 1 4.156 0.020 . 1 . . . B 47 ALA HA . 18230 1 534 . 1 1 47 47 ALA HB1 H 1 1.344 0.020 . 1 . . . B 47 ALA HB1 . 18230 1 535 . 1 1 47 47 ALA HB2 H 1 1.344 0.020 . 1 . . . B 47 ALA HB2 . 18230 1 536 . 1 1 47 47 ALA HB3 H 1 1.344 0.020 . 1 . . . B 47 ALA HB3 . 18230 1 537 . 1 1 47 47 ALA CA C 13 52.913 0.3 . 1 . . . B 47 ALA CA . 18230 1 538 . 1 1 47 47 ALA CB C 13 18.654 0.3 . 1 . . . B 47 ALA CB . 18230 1 539 . 1 1 47 47 ALA N N 15 121.156 0.3 . 1 . . . B 47 ALA N . 18230 1 540 . 1 1 48 48 GLN H H 1 7.665 0.020 . 1 . . . B 48 GLN H . 18230 1 541 . 1 1 48 48 GLN HA H 1 4.136 0.020 . 1 . . . B 48 GLN HA . 18230 1 542 . 1 1 48 48 GLN HB2 H 1 1.915 0.020 . 2 . . . B 48 GLN HB2 . 18230 1 543 . 1 1 48 48 GLN HB3 H 1 2.051 0.020 . 2 . . . B 48 GLN HB3 . 18230 1 544 . 1 1 48 48 GLN HG2 H 1 2.275 0.020 . 2 . . . B 48 GLN HG2 . 18230 1 545 . 1 1 48 48 GLN HG3 H 1 2.254 0.020 . 2 . . . B 48 GLN HG3 . 18230 1 546 . 1 1 48 48 GLN HE21 H 1 6.649 0.020 . 5 . . . B 48 GLN HE21 . 18230 1 547 . 1 1 48 48 GLN HE22 H 1 7.267 0.020 . 5 . . . B 48 GLN HE22 . 18230 1 548 . 1 1 48 48 GLN C C 13 175.882 0.3 . 1 . . . B 48 GLN C . 18230 1 549 . 1 1 48 48 GLN CA C 13 55.362 0.3 . 1 . . . B 48 GLN CA . 18230 1 550 . 1 1 48 48 GLN CB C 13 28.482 0.3 . 1 . . . B 48 GLN CB . 18230 1 551 . 1 1 48 48 GLN CG C 13 33.139 0.3 . 1 . . . B 48 GLN CG . 18230 1 552 . 1 1 48 48 GLN N N 15 116.408 0.3 . 1 . . . B 48 GLN N . 18230 1 553 . 1 1 48 48 GLN NE2 N 15 113.363 0.3 . 5 . . . B 48 GLN NE2 . 18230 1 554 . 1 1 49 49 LYS HA H 1 4.129 0.020 . 1 . . . B 49 LYS HA . 18230 1 555 . 1 1 49 49 LYS HB2 H 1 1.735 0.020 . 2 . . . B 49 LYS HB2 . 18230 1 556 . 1 1 49 49 LYS HB3 H 1 1.785 0.020 . 2 . . . B 49 LYS HB3 . 18230 1 557 . 1 1 49 49 LYS HG2 H 1 1.383 0.020 . 2 . . . B 49 LYS HG2 . 18230 1 558 . 1 1 49 49 LYS HG3 H 1 1.371 0.020 . 2 . . . B 49 LYS HG3 . 18230 1 559 . 1 1 49 49 LYS HD2 H 1 1.648 0.020 . 1 . . . B 49 LYS HD2 . 18230 1 560 . 1 1 49 49 LYS HD3 H 1 1.648 0.020 . 1 . . . B 49 LYS HD3 . 18230 1 561 . 1 1 49 49 LYS HE2 H 1 2.956 0.020 . 1 . . . B 49 LYS HE2 . 18230 1 562 . 1 1 49 49 LYS HE3 H 1 2.956 0.020 . 1 . . . B 49 LYS HE3 . 18230 1 563 . 1 1 49 49 LYS CA C 13 56.706 0.3 . 1 . . . B 49 LYS CA . 18230 1 564 . 1 1 49 49 LYS CB C 13 32.298 0.3 . 1 . . . B 49 LYS CB . 18230 1 565 . 1 1 49 49 LYS CG C 13 24.479 0.3 . 1 . . . B 49 LYS CG . 18230 1 566 . 1 1 49 49 LYS CD C 13 28.530 0.3 . 1 . . . B 49 LYS CD . 18230 1 567 . 1 1 49 49 LYS CE C 13 41.759 0.3 . 1 . . . B 49 LYS CE . 18230 1 568 . 1 1 50 50 ASP H H 1 7.982 0.020 . 1 . . . B 50 ASP H . 18230 1 569 . 1 1 50 50 ASP HA H 1 4.548 0.020 . 1 . . . B 50 ASP HA . 18230 1 570 . 1 1 50 50 ASP HB2 H 1 2.476 0.020 . 2 . . . B 50 ASP HB2 . 18230 1 571 . 1 1 50 50 ASP HB3 H 1 2.494 0.020 . 2 . . . B 50 ASP HB3 . 18230 1 572 . 1 1 50 50 ASP CA C 13 53.965 0.3 . 1 . . . B 50 ASP CA . 18230 1 573 . 1 1 50 50 ASP CB C 13 42.035 0.3 . 1 . . . B 50 ASP CB . 18230 1 574 . 1 1 50 50 ASP N N 15 118.824 0.3 . 1 . . . B 50 ASP N . 18230 1 575 . 1 1 51 51 VAL H H 1 8.231 0.020 . 1 . . . B 51 VAL H . 18230 1 576 . 1 1 51 51 VAL HA H 1 3.951 0.020 . 1 . . . B 51 VAL HA . 18230 1 577 . 1 1 51 51 VAL HB H 1 2.050 0.020 . 1 . . . B 51 VAL HB . 18230 1 578 . 1 1 51 51 VAL HG11 H 1 0.917 0.020 . 1 . . . B 51 VAL HG11 . 18230 1 579 . 1 1 51 51 VAL HG12 H 1 0.917 0.020 . 1 . . . B 51 VAL HG12 . 18230 1 580 . 1 1 51 51 VAL HG13 H 1 0.917 0.020 . 1 . . . B 51 VAL HG13 . 18230 1 581 . 1 1 51 51 VAL HG21 H 1 0.918 0.020 . 1 . . . B 51 VAL HG21 . 18230 1 582 . 1 1 51 51 VAL HG22 H 1 0.918 0.020 . 1 . . . B 51 VAL HG22 . 18230 1 583 . 1 1 51 51 VAL HG23 H 1 0.918 0.020 . 1 . . . B 51 VAL HG23 . 18230 1 584 . 1 1 51 51 VAL CA C 13 63.656 0.3 . 1 . . . B 51 VAL CA . 18230 1 585 . 1 1 51 51 VAL CB C 13 32.000 0.3 . 1 . . . B 51 VAL CB . 18230 1 586 . 1 1 51 51 VAL CG1 C 13 20.912 0.3 . 1 . . . B 51 VAL CG1 . 18230 1 587 . 1 1 51 51 VAL CG2 C 13 20.346 0.3 . 1 . . . B 51 VAL CG2 . 18230 1 588 . 1 1 51 51 VAL N N 15 121.055 0.3 . 1 . . . B 51 VAL N . 18230 1 589 . 1 1 52 52 ASP H H 1 8.410 0.020 . 1 . . . B 52 ASP H . 18230 1 590 . 1 1 52 52 ASP HA H 1 4.759 0.020 . 1 . . . B 52 ASP HA . 18230 1 591 . 1 1 52 52 ASP HB2 H 1 2.576 0.020 . 2 . . . B 52 ASP HB2 . 18230 1 592 . 1 1 52 52 ASP HB3 H 1 2.812 0.020 . 2 . . . B 52 ASP HB3 . 18230 1 593 . 1 1 52 52 ASP C C 13 176.367 0.3 . 1 . . . B 52 ASP C . 18230 1 594 . 1 1 52 52 ASP CA C 13 53.716 0.3 . 1 . . . B 52 ASP CA . 18230 1 595 . 1 1 52 52 ASP CB C 13 40.399 0.3 . 1 . . . B 52 ASP CB . 18230 1 596 . 1 1 52 52 ASP N N 15 121.189 0.3 . 1 . . . B 52 ASP N . 18230 1 597 . 1 1 53 53 ALA H H 1 7.755 0.020 . 1 . . . B 53 ALA H . 18230 1 598 . 1 1 53 53 ALA HA H 1 3.932 0.020 . 1 . . . B 53 ALA HA . 18230 1 599 . 1 1 53 53 ALA HB1 H 1 1.405 0.020 . 1 . . . B 53 ALA HB1 . 18230 1 600 . 1 1 53 53 ALA HB2 H 1 1.405 0.020 . 1 . . . B 53 ALA HB2 . 18230 1 601 . 1 1 53 53 ALA HB3 H 1 1.405 0.020 . 1 . . . B 53 ALA HB3 . 18230 1 602 . 1 1 53 53 ALA C C 13 179.208 0.3 . 1 . . . B 53 ALA C . 18230 1 603 . 1 1 53 53 ALA CA C 13 55.267 0.3 . 1 . . . B 53 ALA CA . 18230 1 604 . 1 1 53 53 ALA CB C 13 19.157 0.3 . 1 . . . B 53 ALA CB . 18230 1 605 . 1 1 53 53 ALA N N 15 123.582 0.3 . 1 . . . B 53 ALA N . 18230 1 606 . 1 1 54 54 VAL H H 1 8.300 0.020 . 1 . . . B 54 VAL H . 18230 1 607 . 1 1 54 54 VAL HA H 1 3.455 0.020 . 1 . . . B 54 VAL HA . 18230 1 608 . 1 1 54 54 VAL HB H 1 2.090 0.020 . 1 . . . B 54 VAL HB . 18230 1 609 . 1 1 54 54 VAL HG11 H 1 0.970 0.020 . 1 . . . B 54 VAL HG11 . 18230 1 610 . 1 1 54 54 VAL HG12 H 1 0.970 0.020 . 1 . . . B 54 VAL HG12 . 18230 1 611 . 1 1 54 54 VAL HG13 H 1 0.970 0.020 . 1 . . . B 54 VAL HG13 . 18230 1 612 . 1 1 54 54 VAL HG21 H 1 0.877 0.020 . 1 . . . B 54 VAL HG21 . 18230 1 613 . 1 1 54 54 VAL HG22 H 1 0.877 0.020 . 1 . . . B 54 VAL HG22 . 18230 1 614 . 1 1 54 54 VAL HG23 H 1 0.877 0.020 . 1 . . . B 54 VAL HG23 . 18230 1 615 . 1 1 54 54 VAL C C 13 176.432 0.3 . 1 . . . B 54 VAL C . 18230 1 616 . 1 1 54 54 VAL CA C 13 66.244 0.3 . 1 . . . B 54 VAL CA . 18230 1 617 . 1 1 54 54 VAL CB C 13 30.764 0.3 . 1 . . . B 54 VAL CB . 18230 1 618 . 1 1 54 54 VAL CG1 C 13 23.256 0.3 . 1 . . . B 54 VAL CG1 . 18230 1 619 . 1 1 54 54 VAL CG2 C 13 21.438 0.3 . 1 . . . B 54 VAL CG2 . 18230 1 620 . 1 1 54 54 VAL N N 15 116.235 0.3 . 1 . . . B 54 VAL N . 18230 1 621 . 1 1 55 55 ASP H H 1 7.684 0.020 . 1 . . . B 55 ASP H . 18230 1 622 . 1 1 55 55 ASP HA H 1 4.155 0.020 . 1 . . . B 55 ASP HA . 18230 1 623 . 1 1 55 55 ASP HB2 H 1 2.553 0.020 . 2 . . . B 55 ASP HB2 . 18230 1 624 . 1 1 55 55 ASP HB3 H 1 2.671 0.020 . 2 . . . B 55 ASP HB3 . 18230 1 625 . 1 1 55 55 ASP CA C 13 57.584 0.3 . 1 . . . B 55 ASP CA . 18230 1 626 . 1 1 55 55 ASP CB C 13 40.830 0.3 . 1 . . . B 55 ASP CB . 18230 1 627 . 1 1 55 55 ASP N N 15 120.594 0.3 . 1 . . . B 55 ASP N . 18230 1 628 . 1 1 56 56 LYS H H 1 7.638 0.020 . 1 . . . B 56 LYS H . 18230 1 629 . 1 1 56 56 LYS HA H 1 3.928 0.020 . 1 . . . B 56 LYS HA . 18230 1 630 . 1 1 56 56 LYS HB2 H 1 1.851 0.020 . 2 . . . B 56 LYS HB2 . 18230 1 631 . 1 1 56 56 LYS HB3 H 1 1.861 0.020 . 2 . . . B 56 LYS HB3 . 18230 1 632 . 1 1 56 56 LYS HG2 H 1 1.479 0.020 . 2 . . . B 56 LYS HG2 . 18230 1 633 . 1 1 56 56 LYS HG3 H 1 1.503 0.020 . 2 . . . B 56 LYS HG3 . 18230 1 634 . 1 1 56 56 LYS HD2 H 1 1.663 0.020 . 1 . . . B 56 LYS HD2 . 18230 1 635 . 1 1 56 56 LYS HD3 H 1 1.663 0.020 . 1 . . . B 56 LYS HD3 . 18230 1 636 . 1 1 56 56 LYS HE2 H 1 2.963 0.020 . 1 . . . B 56 LYS HE2 . 18230 1 637 . 1 1 56 56 LYS HE3 H 1 2.963 0.020 . 1 . . . B 56 LYS HE3 . 18230 1 638 . 1 1 56 56 LYS C C 13 178.697 0.3 . 1 . . . B 56 LYS C . 18230 1 639 . 1 1 56 56 LYS CA C 13 59.503 0.3 . 1 . . . B 56 LYS CA . 18230 1 640 . 1 1 56 56 LYS CB C 13 32.290 0.3 . 1 . . . B 56 LYS CB . 18230 1 641 . 1 1 56 56 LYS CG C 13 25.005 0.3 . 1 . . . B 56 LYS CG . 18230 1 642 . 1 1 56 56 LYS CD C 13 29.110 0.3 . 1 . . . B 56 LYS CD . 18230 1 643 . 1 1 56 56 LYS CE C 13 41.924 0.3 . 1 . . . B 56 LYS CE . 18230 1 644 . 1 1 56 56 LYS N N 15 119.178 0.3 . 1 . . . B 56 LYS N . 18230 1 645 . 1 1 57 57 VAL H H 1 7.928 0.020 . 1 . . . B 57 VAL H . 18230 1 646 . 1 1 57 57 VAL HA H 1 3.724 0.020 . 1 . . . B 57 VAL HA . 18230 1 647 . 1 1 57 57 VAL HB H 1 2.078 0.020 . 1 . . . B 57 VAL HB . 18230 1 648 . 1 1 57 57 VAL HG11 H 1 1.033 0.020 . 1 . . . B 57 VAL HG11 . 18230 1 649 . 1 1 57 57 VAL HG12 H 1 1.033 0.020 . 1 . . . B 57 VAL HG12 . 18230 1 650 . 1 1 57 57 VAL HG13 H 1 1.033 0.020 . 1 . . . B 57 VAL HG13 . 18230 1 651 . 1 1 57 57 VAL HG21 H 1 0.966 0.020 . 1 . . . B 57 VAL HG21 . 18230 1 652 . 1 1 57 57 VAL HG22 H 1 0.966 0.020 . 1 . . . B 57 VAL HG22 . 18230 1 653 . 1 1 57 57 VAL HG23 H 1 0.966 0.020 . 1 . . . B 57 VAL HG23 . 18230 1 654 . 1 1 57 57 VAL C C 13 177.558 0.3 . 1 . . . B 57 VAL C . 18230 1 655 . 1 1 57 57 VAL CA C 13 65.926 0.3 . 1 . . . B 57 VAL CA . 18230 1 656 . 1 1 57 57 VAL CB C 13 31.147 0.3 . 1 . . . B 57 VAL CB . 18230 1 657 . 1 1 57 57 VAL CG1 C 13 22.588 0.3 . 1 . . . B 57 VAL CG1 . 18230 1 658 . 1 1 57 57 VAL CG2 C 13 22.110 0.3 . 1 . . . B 57 VAL CG2 . 18230 1 659 . 1 1 57 57 VAL N N 15 119.870 0.3 . 1 . . . B 57 VAL N . 18230 1 660 . 1 1 58 58 MET H H 1 8.443 0.020 . 1 . . . B 58 MET H . 18230 1 661 . 1 1 58 58 MET HA H 1 3.928 0.020 . 1 . . . B 58 MET HA . 18230 1 662 . 1 1 58 58 MET HB2 H 1 1.891 0.020 . 2 . . . B 58 MET HB2 . 18230 1 663 . 1 1 58 58 MET HB3 H 1 2.172 0.020 . 2 . . . B 58 MET HB3 . 18230 1 664 . 1 1 58 58 MET HG2 H 1 2.493 0.020 . 2 . . . B 58 MET HG2 . 18230 1 665 . 1 1 58 58 MET HG3 H 1 2.373 0.020 . 2 . . . B 58 MET HG3 . 18230 1 666 . 1 1 58 58 MET C C 13 177.021 0.3 . 1 . . . B 58 MET C . 18230 1 667 . 1 1 58 58 MET CA C 13 58.534 0.3 . 1 . . . B 58 MET CA . 18230 1 668 . 1 1 58 58 MET CB C 13 32.065 0.3 . 1 . . . B 58 MET CB . 18230 1 669 . 1 1 58 58 MET CG C 13 32.293 0.3 . 1 . . . B 58 MET CG . 18230 1 670 . 1 1 58 58 MET N N 15 118.736 0.3 . 1 . . . B 58 MET N . 18230 1 671 . 1 1 59 59 LYS H H 1 7.629 0.020 . 1 . . . B 59 LYS H . 18230 1 672 . 1 1 59 59 LYS HA H 1 3.968 0.020 . 1 . . . B 59 LYS HA . 18230 1 673 . 1 1 59 59 LYS HB2 H 1 1.859 0.020 . 2 . . . B 59 LYS HB2 . 18230 1 674 . 1 1 59 59 LYS HB3 H 1 1.876 0.020 . 2 . . . B 59 LYS HB3 . 18230 1 675 . 1 1 59 59 LYS HG2 H 1 1.508 0.020 . 2 . . . B 59 LYS HG2 . 18230 1 676 . 1 1 59 59 LYS HG3 H 1 1.471 0.020 . 2 . . . B 59 LYS HG3 . 18230 1 677 . 1 1 59 59 LYS HD2 H 1 1.632 0.020 . 2 . . . B 59 LYS HD2 . 18230 1 678 . 1 1 59 59 LYS HD3 H 1 1.635 0.020 . 2 . . . B 59 LYS HD3 . 18230 1 679 . 1 1 59 59 LYS HE2 H 1 2.930 0.020 . 2 . . . B 59 LYS HE2 . 18230 1 680 . 1 1 59 59 LYS HE3 H 1 2.956 0.020 . 2 . . . B 59 LYS HE3 . 18230 1 681 . 1 1 59 59 LYS C C 13 178.893 0.3 . 1 . . . B 59 LYS C . 18230 1 682 . 1 1 59 59 LYS CA C 13 58.866 0.3 . 1 . . . B 59 LYS CA . 18230 1 683 . 1 1 59 59 LYS CB C 13 32.065 0.3 . 1 . . . B 59 LYS CB . 18230 1 684 . 1 1 59 59 LYS CG C 13 24.910 0.3 . 1 . . . B 59 LYS CG . 18230 1 685 . 1 1 59 59 LYS CD C 13 28.875 0.3 . 1 . . . B 59 LYS CD . 18230 1 686 . 1 1 59 59 LYS CE C 13 41.805 0.3 . 1 . . . B 59 LYS CE . 18230 1 687 . 1 1 59 59 LYS N N 15 116.214 0.3 . 1 . . . B 59 LYS N . 18230 1 688 . 1 1 60 60 GLU H H 1 7.599 0.020 . 1 . . . B 60 GLU H . 18230 1 689 . 1 1 60 60 GLU HA H 1 4.035 0.020 . 1 . . . B 60 GLU HA . 18230 1 690 . 1 1 60 60 GLU HB2 H 1 2.011 0.020 . 2 . . . B 60 GLU HB2 . 18230 1 691 . 1 1 60 60 GLU HB3 H 1 2.092 0.020 . 2 . . . B 60 GLU HB3 . 18230 1 692 . 1 1 60 60 GLU HG2 H 1 2.383 0.020 . 2 . . . B 60 GLU HG2 . 18230 1 693 . 1 1 60 60 GLU HG3 H 1 2.265 0.020 . 2 . . . B 60 GLU HG3 . 18230 1 694 . 1 1 60 60 GLU C C 13 178.173 0.3 . 1 . . . B 60 GLU C . 18230 1 695 . 1 1 60 60 GLU CA C 13 58.229 0.3 . 1 . . . B 60 GLU CA . 18230 1 696 . 1 1 60 60 GLU CB C 13 29.806 0.3 . 1 . . . B 60 GLU CB . 18230 1 697 . 1 1 60 60 GLU CG C 13 35.979 0.3 . 1 . . . B 60 GLU CG . 18230 1 698 . 1 1 60 60 GLU N N 15 117.288 0.3 . 1 . . . B 60 GLU N . 18230 1 699 . 1 1 61 61 LEU H H 1 8.060 0.020 . 1 . . . B 61 LEU H . 18230 1 700 . 1 1 61 61 LEU HA H 1 4.370 0.020 . 1 . . . B 61 LEU HA . 18230 1 701 . 1 1 61 61 LEU HB2 H 1 1.368 0.020 . 2 . . . B 61 LEU HB2 . 18230 1 702 . 1 1 61 61 LEU HB3 H 1 1.717 0.020 . 2 . . . B 61 LEU HB3 . 18230 1 703 . 1 1 61 61 LEU HG H 1 2.037 0.020 . 1 . . . B 61 LEU HG . 18230 1 704 . 1 1 61 61 LEU HD11 H 1 0.835 0.020 . 1 . . . B 61 LEU HD11 . 18230 1 705 . 1 1 61 61 LEU HD12 H 1 0.835 0.020 . 1 . . . B 61 LEU HD12 . 18230 1 706 . 1 1 61 61 LEU HD13 H 1 0.835 0.020 . 1 . . . B 61 LEU HD13 . 18230 1 707 . 1 1 61 61 LEU HD21 H 1 0.826 0.020 . 1 . . . B 61 LEU HD21 . 18230 1 708 . 1 1 61 61 LEU HD22 H 1 0.826 0.020 . 1 . . . B 61 LEU HD22 . 18230 1 709 . 1 1 61 61 LEU HD23 H 1 0.826 0.020 . 1 . . . B 61 LEU HD23 . 18230 1 710 . 1 1 61 61 LEU C C 13 178.893 0.3 . 1 . . . B 61 LEU C . 18230 1 711 . 1 1 61 61 LEU CA C 13 55.239 0.3 . 1 . . . B 61 LEU CA . 18230 1 712 . 1 1 61 61 LEU CB C 13 43.941 0.3 . 1 . . . B 61 LEU CB . 18230 1 713 . 1 1 61 61 LEU CG C 13 26.514 0.3 . 1 . . . B 61 LEU CG . 18230 1 714 . 1 1 61 61 LEU CD1 C 13 26.651 0.3 . 1 . . . B 61 LEU CD1 . 18230 1 715 . 1 1 61 61 LEU CD2 C 13 22.395 0.3 . 1 . . . B 61 LEU CD2 . 18230 1 716 . 1 1 61 61 LEU N N 15 116.163 0.3 . 1 . . . B 61 LEU N . 18230 1 717 . 1 1 62 62 ASP H H 1 8.012 0.020 . 1 . . . B 62 ASP H . 18230 1 718 . 1 1 62 62 ASP HA H 1 4.666 0.020 . 1 . . . B 62 ASP HA . 18230 1 719 . 1 1 62 62 ASP HB2 H 1 2.480 0.020 . 2 . . . B 62 ASP HB2 . 18230 1 720 . 1 1 62 62 ASP HB3 H 1 2.685 0.020 . 2 . . . B 62 ASP HB3 . 18230 1 721 . 1 1 62 62 ASP CA C 13 53.245 0.3 . 1 . . . B 62 ASP CA . 18230 1 722 . 1 1 62 62 ASP CB C 13 39.009 0.3 . 1 . . . B 62 ASP CB . 18230 1 723 . 1 1 62 62 ASP N N 15 116.934 0.3 . 1 . . . B 62 ASP N . 18230 1 724 . 1 1 63 63 GLU H H 1 8.356 0.020 . 1 . . . B 63 GLU H . 18230 1 725 . 1 1 63 63 GLU HA H 1 4.022 0.020 . 1 . . . B 63 GLU HA . 18230 1 726 . 1 1 63 63 GLU HB2 H 1 2.078 0.020 . 2 . . . B 63 GLU HB2 . 18230 1 727 . 1 1 63 63 GLU HB3 H 1 2.119 0.020 . 2 . . . B 63 GLU HB3 . 18230 1 728 . 1 1 63 63 GLU HG2 H 1 2.381 0.020 . 2 . . . B 63 GLU HG2 . 18230 1 729 . 1 1 63 63 GLU HG3 H 1 2.254 0.020 . 2 . . . B 63 GLU HG3 . 18230 1 730 . 1 1 63 63 GLU C C 13 177.519 0.3 . 1 . . . B 63 GLU C . 18230 1 731 . 1 1 63 63 GLU CA C 13 58.672 0.3 . 1 . . . B 63 GLU CA . 18230 1 732 . 1 1 63 63 GLU CB C 13 30.507 0.3 . 1 . . . B 63 GLU CB . 18230 1 733 . 1 1 63 63 GLU CG C 13 36.129 0.3 . 1 . . . B 63 GLU CG . 18230 1 734 . 1 1 63 63 GLU N N 15 129.388 0.3 . 1 . . . B 63 GLU N . 18230 1 735 . 1 1 64 64 ASN H H 1 7.997 0.020 . 1 . . . B 64 ASN H . 18230 1 736 . 1 1 64 64 ASN HA H 1 4.733 0.020 . 1 . . . B 64 ASN HA . 18230 1 737 . 1 1 64 64 ASN HB2 H 1 2.888 0.020 . 2 . . . B 64 ASN HB2 . 18230 1 738 . 1 1 64 64 ASN HB3 H 1 3.231 0.020 . 2 . . . B 64 ASN HB3 . 18230 1 739 . 1 1 64 64 ASN HD21 H 1 6.649 0.020 . 5 . . . B 64 ASN HD21 . 18230 1 740 . 1 1 64 64 ASN HD22 H 1 7.885 0.020 . 5 . . . B 64 ASN HD22 . 18230 1 741 . 1 1 64 64 ASN C C 13 176.498 0.3 . 1 . . . B 64 ASN C . 18230 1 742 . 1 1 64 64 ASN CA C 13 51.889 0.3 . 1 . . . B 64 ASN CA . 18230 1 743 . 1 1 64 64 ASN CB C 13 37.172 0.3 . 1 . . . B 64 ASN CB . 18230 1 744 . 1 1 64 64 ASN N N 15 112.751 0.3 . 1 . . . B 64 ASN N . 18230 1 745 . 1 1 64 64 ASN ND2 N 15 113.934 0.3 . 5 . . . B 64 ASN ND2 . 18230 1 746 . 1 1 65 65 GLY H H 1 7.552 0.020 . 1 . . . B 65 GLY H . 18230 1 747 . 1 1 65 65 GLY HA2 H 1 3.872 0.020 . 2 . . . B 65 GLY HA2 . 18230 1 748 . 1 1 65 65 GLY HA3 H 1 3.794 0.020 . 2 . . . B 65 GLY HA3 . 18230 1 749 . 1 1 65 65 GLY CA C 13 47.403 0.3 . 1 . . . B 65 GLY CA . 18230 1 750 . 1 1 65 65 GLY N N 15 109.265 0.3 . 1 . . . B 65 GLY N . 18230 1 751 . 1 1 66 66 ASP H H 1 8.124 0.020 . 1 . . . B 66 ASP H . 18230 1 752 . 1 1 66 66 ASP HA H 1 4.532 0.020 . 1 . . . B 66 ASP HA . 18230 1 753 . 1 1 66 66 ASP HB2 H 1 2.467 0.020 . 2 . . . B 66 ASP HB2 . 18230 1 754 . 1 1 66 66 ASP HB3 H 1 3.110 0.020 . 2 . . . B 66 ASP HB3 . 18230 1 755 . 1 1 66 66 ASP CA C 13 53.190 0.3 . 1 . . . B 66 ASP CA . 18230 1 756 . 1 1 66 66 ASP CB C 13 40.243 0.3 . 1 . . . B 66 ASP CB . 18230 1 757 . 1 1 66 66 ASP N N 15 119.331 0.3 . 1 . . . B 66 ASP N . 18230 1 758 . 1 1 67 67 GLY H H 1 10.285 0.020 . 1 . . . B 67 GLY H . 18230 1 759 . 1 1 67 67 GLY HA2 H 1 3.432 0.020 . 2 . . . B 67 GLY HA2 . 18230 1 760 . 1 1 67 67 GLY HA3 H 1 4.062 0.020 . 2 . . . B 67 GLY HA3 . 18230 1 761 . 1 1 67 67 GLY CA C 13 45.604 0.3 . 1 . . . B 67 GLY CA . 18230 1 762 . 1 1 67 67 GLY N N 15 113.348 0.3 . 1 . . . B 67 GLY N . 18230 1 763 . 1 1 68 68 GLU H H 1 7.732 0.020 . 1 . . . B 68 GLU H . 18230 1 764 . 1 1 68 68 GLU HA H 1 4.801 0.020 . 1 . . . B 68 GLU HA . 18230 1 765 . 1 1 68 68 GLU HB2 H 1 2.023 0.020 . 1 . . . B 68 GLU HB2 . 18230 1 766 . 1 1 68 68 GLU HB3 H 1 2.023 0.020 . 1 . . . B 68 GLU HB3 . 18230 1 767 . 1 1 68 68 GLU HG2 H 1 2.007 0.020 . 2 . . . B 68 GLU HG2 . 18230 1 768 . 1 1 68 68 GLU HG3 H 1 1.997 0.020 . 2 . . . B 68 GLU HG3 . 18230 1 769 . 1 1 68 68 GLU C C 13 175.176 0.3 . 1 . . . B 68 GLU C . 18230 1 770 . 1 1 68 68 GLU CA C 13 54.510 0.3 . 1 . . . B 68 GLU CA . 18230 1 771 . 1 1 68 68 GLU CB C 13 36.223 0.3 . 1 . . . B 68 GLU CB . 18230 1 772 . 1 1 68 68 GLU CG C 13 37.360 0.3 . 1 . . . B 68 GLU CG . 18230 1 773 . 1 1 68 68 GLU N N 15 117.060 0.3 . 1 . . . B 68 GLU N . 18230 1 774 . 1 1 69 69 VAL H H 1 9.392 0.020 . 1 . . . B 69 VAL H . 18230 1 775 . 1 1 69 69 VAL HA H 1 5.240 0.020 . 1 . . . B 69 VAL HA . 18230 1 776 . 1 1 69 69 VAL HB H 1 2.158 0.020 . 1 . . . B 69 VAL HB . 18230 1 777 . 1 1 69 69 VAL HG11 H 1 1.158 0.020 . 1 . . . B 69 VAL HG11 . 18230 1 778 . 1 1 69 69 VAL HG12 H 1 1.158 0.020 . 1 . . . B 69 VAL HG12 . 18230 1 779 . 1 1 69 69 VAL HG13 H 1 1.158 0.020 . 1 . . . B 69 VAL HG13 . 18230 1 780 . 1 1 69 69 VAL HG21 H 1 0.936 0.020 . 1 . . . B 69 VAL HG21 . 18230 1 781 . 1 1 69 69 VAL HG22 H 1 0.936 0.020 . 1 . . . B 69 VAL HG22 . 18230 1 782 . 1 1 69 69 VAL HG23 H 1 0.936 0.020 . 1 . . . B 69 VAL HG23 . 18230 1 783 . 1 1 69 69 VAL C C 13 175.961 0.3 . 1 . . . B 69 VAL C . 18230 1 784 . 1 1 69 69 VAL CA C 13 61.144 0.3 . 1 . . . B 69 VAL CA . 18230 1 785 . 1 1 69 69 VAL CB C 13 33.685 0.3 . 1 . . . B 69 VAL CB . 18230 1 786 . 1 1 69 69 VAL CG1 C 13 22.379 0.3 . 1 . . . B 69 VAL CG1 . 18230 1 787 . 1 1 69 69 VAL CG2 C 13 23.307 0.3 . 1 . . . B 69 VAL CG2 . 18230 1 788 . 1 1 69 69 VAL N N 15 125.264 0.3 . 1 . . . B 69 VAL N . 18230 1 789 . 1 1 70 70 ASP H H 1 9.112 0.020 . 1 . . . B 70 ASP H . 18230 1 790 . 1 1 70 70 ASP HA H 1 5.161 0.020 . 1 . . . B 70 ASP HA . 18230 1 791 . 1 1 70 70 ASP HB2 H 1 2.616 0.020 . 2 . . . B 70 ASP HB2 . 18230 1 792 . 1 1 70 70 ASP HB3 H 1 3.426 0.020 . 2 . . . B 70 ASP HB3 . 18230 1 793 . 1 1 70 70 ASP C C 13 175.032 0.3 . 1 . . . B 70 ASP C . 18230 1 794 . 1 1 70 70 ASP CA C 13 52.415 0.3 . 1 . . . B 70 ASP CA . 18230 1 795 . 1 1 70 70 ASP CB C 13 41.839 0.3 . 1 . . . B 70 ASP CB . 18230 1 796 . 1 1 70 70 ASP N N 15 129.378 0.3 . 1 . . . B 70 ASP N . 18230 1 797 . 1 1 71 71 PHE H H 1 8.948 0.020 . 1 . . . B 71 PHE H . 18230 1 798 . 1 1 71 71 PHE HA H 1 2.913 0.020 . 1 . . . B 71 PHE HA . 18230 1 799 . 1 1 71 71 PHE HB2 H 1 2.474 0.020 . 2 . . . B 71 PHE HB2 . 18230 1 800 . 1 1 71 71 PHE HB3 H 1 2.692 0.020 . 2 . . . B 71 PHE HB3 . 18230 1 801 . 1 1 71 71 PHE HD1 H 1 6.237 0.020 . 3 . . . B 71 PHE HD1 . 18230 1 802 . 1 1 71 71 PHE HD2 H 1 6.254 0.020 . 3 . . . B 71 PHE HD2 . 18230 1 803 . 1 1 71 71 PHE HE1 H 1 7.016 0.020 . 3 . . . B 71 PHE HE1 . 18230 1 804 . 1 1 71 71 PHE HE2 H 1 7.016 0.020 . 3 . . . B 71 PHE HE2 . 18230 1 805 . 1 1 71 71 PHE HZ H 1 6.861 0.020 . 1 . . . B 71 PHE HZ . 18230 1 806 . 1 1 71 71 PHE C C 13 176.576 0.3 . 1 . . . B 71 PHE C . 18230 1 807 . 1 1 71 71 PHE CA C 13 63.434 0.3 . 1 . . . B 71 PHE CA . 18230 1 808 . 1 1 71 71 PHE CB C 13 39.231 0.3 . 1 . . . B 71 PHE CB . 18230 1 809 . 1 1 71 71 PHE CD1 C 13 131.608 0.3 . 1 . . . B 71 PHE CD1 . 18230 1 810 . 1 1 71 71 PHE CE1 C 13 130.638 0.3 . 1 . . . B 71 PHE CE1 . 18230 1 811 . 1 1 71 71 PHE CE2 C 13 130.638 0.3 . 1 . . . B 71 PHE CE2 . 18230 1 812 . 1 1 71 71 PHE CZ C 13 127.894 0.3 . 1 . . . B 71 PHE CZ . 18230 1 813 . 1 1 71 71 PHE N N 15 118.452 0.3 . 1 . . . B 71 PHE N . 18230 1 814 . 1 1 72 72 GLN H H 1 8.012 0.020 . 1 . . . B 72 GLN H . 18230 1 815 . 1 1 72 72 GLN HA H 1 3.688 0.020 . 1 . . . B 72 GLN HA . 18230 1 816 . 1 1 72 72 GLN HB2 H 1 2.187 0.020 . 2 . . . B 72 GLN HB2 . 18230 1 817 . 1 1 72 72 GLN HB3 H 1 2.141 0.020 . 2 . . . B 72 GLN HB3 . 18230 1 818 . 1 1 72 72 GLN HG2 H 1 2.361 0.020 . 2 . . . B 72 GLN HG2 . 18230 1 819 . 1 1 72 72 GLN HG3 H 1 2.462 0.020 . 2 . . . B 72 GLN HG3 . 18230 1 820 . 1 1 72 72 GLN HE21 H 1 6.819 0.020 . 5 . . . B 72 GLN HE21 . 18230 1 821 . 1 1 72 72 GLN HE22 H 1 6.440 0.020 . 5 . . . B 72 GLN HE22 . 18230 1 822 . 1 1 72 72 GLN C C 13 178.056 0.3 . 1 . . . B 72 GLN C . 18230 1 823 . 1 1 72 72 GLN CA C 13 59.593 0.3 . 1 . . . B 72 GLN CA . 18230 1 824 . 1 1 72 72 GLN CB C 13 28.164 0.3 . 1 . . . B 72 GLN CB . 18230 1 825 . 1 1 72 72 GLN CG C 13 34.815 0.3 . 1 . . . B 72 GLN CG . 18230 1 826 . 1 1 72 72 GLN N N 15 116.934 0.3 . 1 . . . B 72 GLN N . 18230 1 827 . 1 1 72 72 GLN NE2 N 15 112.786 0.3 . 5 . . . B 72 GLN NE2 . 18230 1 828 . 1 1 73 73 GLU H H 1 8.308 0.020 . 1 . . . B 73 GLU H . 18230 1 829 . 1 1 73 73 GLU HA H 1 4.066 0.020 . 1 . . . B 73 GLU HA . 18230 1 830 . 1 1 73 73 GLU HB2 H 1 2.109 0.020 . 2 . . . B 73 GLU HB2 . 18230 1 831 . 1 1 73 73 GLU HB3 H 1 2.095 0.020 . 2 . . . B 73 GLU HB3 . 18230 1 832 . 1 1 73 73 GLU HG2 H 1 2.364 0.020 . 2 . . . B 73 GLU HG2 . 18230 1 833 . 1 1 73 73 GLU HG3 H 1 2.223 0.020 . 2 . . . B 73 GLU HG3 . 18230 1 834 . 1 1 73 73 GLU CA C 13 58.506 0.3 . 1 . . . B 73 GLU CA . 18230 1 835 . 1 1 73 73 GLU CB C 13 30.117 0.3 . 1 . . . B 73 GLU CB . 18230 1 836 . 1 1 73 73 GLU CG C 13 36.834 0.3 . 1 . . . B 73 GLU CG . 18230 1 837 . 1 1 73 73 GLU N N 15 120.208 0.3 . 1 . . . B 73 GLU N . 18230 1 838 . 1 1 74 74 TYR H H 1 8.339 0.020 . 1 . . . B 74 TYR H . 18230 1 839 . 1 1 74 74 TYR HA H 1 4.089 0.020 . 1 . . . B 74 TYR HA . 18230 1 840 . 1 1 74 74 TYR HB2 H 1 2.883 0.020 . 2 . . . B 74 TYR HB2 . 18230 1 841 . 1 1 74 74 TYR HB3 H 1 2.998 0.020 . 2 . . . B 74 TYR HB3 . 18230 1 842 . 1 1 74 74 TYR HD1 H 1 7.205 0.020 . 1 . . . B 74 TYR HD1 . 18230 1 843 . 1 1 74 74 TYR HD2 H 1 7.205 0.020 . 1 . . . B 74 TYR HD2 . 18230 1 844 . 1 1 74 74 TYR HE1 H 1 6.434 0.020 . 1 . . . B 74 TYR HE1 . 18230 1 845 . 1 1 74 74 TYR C C 13 176.485 0.3 . 1 . . . B 74 TYR C . 18230 1 846 . 1 1 74 74 TYR CA C 13 59.475 0.3 . 1 . . . B 74 TYR CA . 18230 1 847 . 1 1 74 74 TYR CB C 13 38.006 0.3 . 1 . . . B 74 TYR CB . 18230 1 848 . 1 1 74 74 TYR CE1 C 13 118.031 0.3 . 1 . . . B 74 TYR CE1 . 18230 1 849 . 1 1 74 74 TYR CE2 C 13 118.031 0.3 . 1 . . . B 74 TYR CE2 . 18230 1 850 . 1 1 74 74 TYR N N 15 121.623 0.3 . 1 . . . B 74 TYR N . 18230 1 851 . 1 1 75 75 VAL H H 1 8.088 0.020 . 1 . . . B 75 VAL H . 18230 1 852 . 1 1 75 75 VAL HA H 1 2.874 0.020 . 1 . . . B 75 VAL HA . 18230 1 853 . 1 1 75 75 VAL HB H 1 1.739 0.020 . 1 . . . B 75 VAL HB . 18230 1 854 . 1 1 75 75 VAL HG11 H 1 0.694 0.020 . 1 . . . B 75 VAL HG11 . 18230 1 855 . 1 1 75 75 VAL HG12 H 1 0.694 0.020 . 1 . . . B 75 VAL HG12 . 18230 1 856 . 1 1 75 75 VAL HG13 H 1 0.694 0.020 . 1 . . . B 75 VAL HG13 . 18230 1 857 . 1 1 75 75 VAL HG21 H 1 0.492 0.020 . 1 . . . B 75 VAL HG21 . 18230 1 858 . 1 1 75 75 VAL HG22 H 1 0.492 0.020 . 1 . . . B 75 VAL HG22 . 18230 1 859 . 1 1 75 75 VAL HG23 H 1 0.492 0.020 . 1 . . . B 75 VAL HG23 . 18230 1 860 . 1 1 75 75 VAL C C 13 176.563 0.3 . 1 . . . B 75 VAL C . 18230 1 861 . 1 1 75 75 VAL CA C 13 66.354 0.3 . 1 . . . B 75 VAL CA . 18230 1 862 . 1 1 75 75 VAL CB C 13 30.651 0.3 . 1 . . . B 75 VAL CB . 18230 1 863 . 1 1 75 75 VAL CG1 C 13 22.173 0.3 . 1 . . . B 75 VAL CG1 . 18230 1 864 . 1 1 75 75 VAL CG2 C 13 24.220 0.3 . 1 . . . B 75 VAL CG2 . 18230 1 865 . 1 1 75 75 VAL N N 15 120.827 0.3 . 1 . . . B 75 VAL N . 18230 1 866 . 1 1 76 76 VAL H H 1 7.132 0.020 . 1 . . . B 76 VAL H . 18230 1 867 . 1 1 76 76 VAL HA H 1 3.415 0.020 . 1 . . . B 76 VAL HA . 18230 1 868 . 1 1 76 76 VAL HB H 1 2.230 0.020 . 1 . . . B 76 VAL HB . 18230 1 869 . 1 1 76 76 VAL HG11 H 1 1.046 0.020 . 1 . . . B 76 VAL HG11 . 18230 1 870 . 1 1 76 76 VAL HG12 H 1 1.046 0.020 . 1 . . . B 76 VAL HG12 . 18230 1 871 . 1 1 76 76 VAL HG13 H 1 1.046 0.020 . 1 . . . B 76 VAL HG13 . 18230 1 872 . 1 1 76 76 VAL HG21 H 1 0.847 0.020 . 1 . . . B 76 VAL HG21 . 18230 1 873 . 1 1 76 76 VAL HG22 H 1 0.847 0.020 . 1 . . . B 76 VAL HG22 . 18230 1 874 . 1 1 76 76 VAL HG23 H 1 0.847 0.020 . 1 . . . B 76 VAL HG23 . 18230 1 875 . 1 1 76 76 VAL C C 13 178.645 0.3 . 1 . . . B 76 VAL C . 18230 1 876 . 1 1 76 76 VAL CA C 13 66.858 0.3 . 1 . . . B 76 VAL CA . 18230 1 877 . 1 1 76 76 VAL CB C 13 31.300 0.3 . 1 . . . B 76 VAL CB . 18230 1 878 . 1 1 76 76 VAL CG1 C 13 22.450 0.3 . 1 . . . B 76 VAL CG1 . 18230 1 879 . 1 1 76 76 VAL CG2 C 13 20.879 0.3 . 1 . . . B 76 VAL CG2 . 18230 1 880 . 1 1 76 76 VAL N N 15 120.216 0.3 . 1 . . . B 76 VAL N . 18230 1 881 . 1 1 77 77 LEU H H 1 6.860 0.020 . 1 . . . B 77 LEU H . 18230 1 882 . 1 1 77 77 LEU HA H 1 4.028 0.020 . 1 . . . B 77 LEU HA . 18230 1 883 . 1 1 77 77 LEU HB2 H 1 1.578 0.020 . 2 . . . B 77 LEU HB2 . 18230 1 884 . 1 1 77 77 LEU HB3 H 1 2.079 0.020 . 2 . . . B 77 LEU HB3 . 18230 1 885 . 1 1 77 77 LEU HD11 H 1 0.826 0.020 . 1 . . . B 77 LEU HD11 . 18230 1 886 . 1 1 77 77 LEU HD12 H 1 0.826 0.020 . 1 . . . B 77 LEU HD12 . 18230 1 887 . 1 1 77 77 LEU HD13 H 1 0.826 0.020 . 1 . . . B 77 LEU HD13 . 18230 1 888 . 1 1 77 77 LEU HD21 H 1 0.597 0.020 . 1 . . . B 77 LEU HD21 . 18230 1 889 . 1 1 77 77 LEU HD22 H 1 0.597 0.020 . 1 . . . B 77 LEU HD22 . 18230 1 890 . 1 1 77 77 LEU HD23 H 1 0.597 0.020 . 1 . . . B 77 LEU HD23 . 18230 1 891 . 1 1 77 77 LEU C C 13 177.362 0.3 . 1 . . . B 77 LEU C . 18230 1 892 . 1 1 77 77 LEU CA C 13 57.675 0.3 . 1 . . . B 77 LEU CA . 18230 1 893 . 1 1 77 77 LEU CB C 13 40.555 0.3 . 1 . . . B 77 LEU CB . 18230 1 894 . 1 1 77 77 LEU CD1 C 13 22.250 0.3 . 1 . . . B 77 LEU CD1 . 18230 1 895 . 1 1 77 77 LEU CD2 C 13 24.981 0.3 . 1 . . . B 77 LEU CD2 . 18230 1 896 . 1 1 77 77 LEU N N 15 120.900 0.3 . 1 . . . B 77 LEU N . 18230 1 897 . 1 1 78 78 VAL H H 1 7.519 0.020 . 1 . . . B 78 VAL H . 18230 1 898 . 1 1 78 78 VAL HA H 1 3.123 0.020 . 1 . . . B 78 VAL HA . 18230 1 899 . 1 1 78 78 VAL HB H 1 1.601 0.020 . 1 . . . B 78 VAL HB . 18230 1 900 . 1 1 78 78 VAL HG11 H 1 0.658 0.020 . 1 . . . B 78 VAL HG11 . 18230 1 901 . 1 1 78 78 VAL HG12 H 1 0.658 0.020 . 1 . . . B 78 VAL HG12 . 18230 1 902 . 1 1 78 78 VAL HG13 H 1 0.658 0.020 . 1 . . . B 78 VAL HG13 . 18230 1 903 . 1 1 78 78 VAL HG21 H 1 0.280 0.020 . 1 . . . B 78 VAL HG21 . 18230 1 904 . 1 1 78 78 VAL HG22 H 1 0.280 0.020 . 1 . . . B 78 VAL HG22 . 18230 1 905 . 1 1 78 78 VAL HG23 H 1 0.280 0.020 . 1 . . . B 78 VAL HG23 . 18230 1 906 . 1 1 78 78 VAL C C 13 179.142 0.3 . 1 . . . B 78 VAL C . 18230 1 907 . 1 1 78 78 VAL CA C 13 66.828 0.3 . 1 . . . B 78 VAL CA . 18230 1 908 . 1 1 78 78 VAL CB C 13 31.301 0.3 . 1 . . . B 78 VAL CB . 18230 1 909 . 1 1 78 78 VAL CG1 C 13 20.985 0.3 . 1 . . . B 78 VAL CG1 . 18230 1 910 . 1 1 78 78 VAL CG2 C 13 21.901 0.3 . 1 . . . B 78 VAL CG2 . 18230 1 911 . 1 1 78 78 VAL N N 15 116.991 0.3 . 1 . . . B 78 VAL N . 18230 1 912 . 1 1 79 79 ALA H H 1 8.964 0.020 . 1 . . . B 79 ALA H . 18230 1 913 . 1 1 79 79 ALA HA H 1 3.687 0.020 . 1 . . . B 79 ALA HA . 18230 1 914 . 1 1 79 79 ALA HB1 H 1 1.242 0.020 . 1 . . . B 79 ALA HB1 . 18230 1 915 . 1 1 79 79 ALA HB2 H 1 1.242 0.020 . 1 . . . B 79 ALA HB2 . 18230 1 916 . 1 1 79 79 ALA HB3 H 1 1.242 0.020 . 1 . . . B 79 ALA HB3 . 18230 1 917 . 1 1 79 79 ALA C C 13 178.213 0.3 . 1 . . . B 79 ALA C . 18230 1 918 . 1 1 79 79 ALA CA C 13 56.008 0.3 . 1 . . . B 79 ALA CA . 18230 1 919 . 1 1 79 79 ALA CB C 13 17.817 0.3 . 1 . . . B 79 ALA CB . 18230 1 920 . 1 1 79 79 ALA N N 15 124.679 0.3 . 1 . . . B 79 ALA N . 18230 1 921 . 1 1 80 80 ALA H H 1 7.794 0.020 . 1 . . . B 80 ALA H . 18230 1 922 . 1 1 80 80 ALA HA H 1 4.034 0.020 . 1 . . . B 80 ALA HA . 18230 1 923 . 1 1 80 80 ALA HB1 H 1 1.471 0.020 . 1 . . . B 80 ALA HB1 . 18230 1 924 . 1 1 80 80 ALA HB2 H 1 1.471 0.020 . 1 . . . B 80 ALA HB2 . 18230 1 925 . 1 1 80 80 ALA HB3 H 1 1.471 0.020 . 1 . . . B 80 ALA HB3 . 18230 1 926 . 1 1 80 80 ALA C C 13 181.852 0.3 . 1 . . . B 80 ALA C . 18230 1 927 . 1 1 80 80 ALA CA C 13 55.283 0.3 . 1 . . . B 80 ALA CA . 18230 1 928 . 1 1 80 80 ALA CB C 13 17.800 0.3 . 1 . . . B 80 ALA CB . 18230 1 929 . 1 1 80 80 ALA N N 15 120.376 0.3 . 1 . . . B 80 ALA N . 18230 1 930 . 1 1 81 81 LEU H H 1 8.494 0.020 . 1 . . . B 81 LEU H . 18230 1 931 . 1 1 81 81 LEU HA H 1 4.040 0.020 . 1 . . . B 81 LEU HA . 18230 1 932 . 1 1 81 81 LEU HB2 H 1 1.284 0.020 . 2 . . . B 81 LEU HB2 . 18230 1 933 . 1 1 81 81 LEU HB3 H 1 1.740 0.020 . 2 . . . B 81 LEU HB3 . 18230 1 934 . 1 1 81 81 LEU HD11 H 1 0.402 0.020 . 1 . . . B 81 LEU HD11 . 18230 1 935 . 1 1 81 81 LEU HD12 H 1 0.402 0.020 . 1 . . . B 81 LEU HD12 . 18230 1 936 . 1 1 81 81 LEU HD13 H 1 0.402 0.020 . 1 . . . B 81 LEU HD13 . 18230 1 937 . 1 1 81 81 LEU HD21 H 1 0.568 0.020 . 1 . . . B 81 LEU HD21 . 18230 1 938 . 1 1 81 81 LEU HD22 H 1 0.568 0.020 . 1 . . . B 81 LEU HD22 . 18230 1 939 . 1 1 81 81 LEU HD23 H 1 0.568 0.020 . 1 . . . B 81 LEU HD23 . 18230 1 940 . 1 1 81 81 LEU C C 13 179.168 0.3 . 1 . . . B 81 LEU C . 18230 1 941 . 1 1 81 81 LEU CA C 13 57.345 0.3 . 1 . . . B 81 LEU CA . 18230 1 942 . 1 1 81 81 LEU CB C 13 41.645 0.3 . 1 . . . B 81 LEU CB . 18230 1 943 . 1 1 81 81 LEU CD1 C 13 26.098 0.3 . 1 . . . B 81 LEU CD1 . 18230 1 944 . 1 1 81 81 LEU CD2 C 13 21.925 0.3 . 1 . . . B 81 LEU CD2 . 18230 1 945 . 1 1 81 81 LEU N N 15 119.275 0.3 . 1 . . . B 81 LEU N . 18230 1 946 . 1 1 82 82 THR H H 1 8.418 0.020 . 1 . . . B 82 THR H . 18230 1 947 . 1 1 82 82 THR HA H 1 3.800 0.020 . 1 . . . B 82 THR HA . 18230 1 948 . 1 1 82 82 THR HB H 1 4.331 0.020 . 1 . . . B 82 THR HB . 18230 1 949 . 1 1 82 82 THR HG21 H 1 1.408 0.020 . 1 . . . B 82 THR HG21 . 18230 1 950 . 1 1 82 82 THR HG22 H 1 1.408 0.020 . 1 . . . B 82 THR HG22 . 18230 1 951 . 1 1 82 82 THR HG23 H 1 1.408 0.020 . 1 . . . B 82 THR HG23 . 18230 1 952 . 1 1 82 82 THR CA C 13 68.473 0.3 . 1 . . . B 82 THR CA . 18230 1 953 . 1 1 82 82 THR CB C 13 67.796 0.3 . 1 . . . B 82 THR CB . 18230 1 954 . 1 1 82 82 THR CG2 C 13 22.062 0.3 . 1 . . . B 82 THR CG2 . 18230 1 955 . 1 1 82 82 THR N N 15 119.781 0.3 . 1 . . . B 82 THR N . 18230 1 956 . 1 1 83 83 VAL H H 1 8.164 0.020 . 1 . . . B 83 VAL H . 18230 1 957 . 1 1 83 83 VAL HA H 1 3.702 0.020 . 1 . . . B 83 VAL HA . 18230 1 958 . 1 1 83 83 VAL HB H 1 2.212 0.020 . 1 . . . B 83 VAL HB . 18230 1 959 . 1 1 83 83 VAL HG11 H 1 1.168 0.020 . 1 . . . B 83 VAL HG11 . 18230 1 960 . 1 1 83 83 VAL HG12 H 1 1.168 0.020 . 1 . . . B 83 VAL HG12 . 18230 1 961 . 1 1 83 83 VAL HG13 H 1 1.168 0.020 . 1 . . . B 83 VAL HG13 . 18230 1 962 . 1 1 83 83 VAL HG21 H 1 1.023 0.020 . 1 . . . B 83 VAL HG21 . 18230 1 963 . 1 1 83 83 VAL HG22 H 1 1.023 0.020 . 1 . . . B 83 VAL HG22 . 18230 1 964 . 1 1 83 83 VAL HG23 H 1 1.023 0.020 . 1 . . . B 83 VAL HG23 . 18230 1 965 . 1 1 83 83 VAL C C 13 177.781 0.3 . 1 . . . B 83 VAL C . 18230 1 966 . 1 1 83 83 VAL CA C 13 67.311 0.3 . 1 . . . B 83 VAL CA . 18230 1 967 . 1 1 83 83 VAL CB C 13 31.675 0.3 . 1 . . . B 83 VAL CB . 18230 1 968 . 1 1 83 83 VAL CG1 C 13 23.757 0.3 . 1 . . . B 83 VAL CG1 . 18230 1 969 . 1 1 83 83 VAL CG2 C 13 21.251 0.3 . 1 . . . B 83 VAL CG2 . 18230 1 970 . 1 1 83 83 VAL N N 15 122.419 0.3 . 1 . . . B 83 VAL N . 18230 1 971 . 1 1 84 84 ALA H H 1 7.877 0.020 . 1 . . . B 84 ALA H . 18230 1 972 . 1 1 84 84 ALA HA H 1 4.148 0.020 . 1 . . . B 84 ALA HA . 18230 1 973 . 1 1 84 84 ALA HB1 H 1 1.509 0.020 . 1 . . . B 84 ALA HB1 . 18230 1 974 . 1 1 84 84 ALA HB2 H 1 1.509 0.020 . 1 . . . B 84 ALA HB2 . 18230 1 975 . 1 1 84 84 ALA HB3 H 1 1.509 0.020 . 1 . . . B 84 ALA HB3 . 18230 1 976 . 1 1 84 84 ALA C C 13 180.032 0.3 . 1 . . . B 84 ALA C . 18230 1 977 . 1 1 84 84 ALA CA C 13 55.105 0.3 . 1 . . . B 84 ALA CA . 18230 1 978 . 1 1 84 84 ALA CB C 13 17.798 0.3 . 1 . . . B 84 ALA CB . 18230 1 979 . 1 1 84 84 ALA N N 15 121.470 0.3 . 1 . . . B 84 ALA N . 18230 1 980 . 1 1 85 85 CYS H H 1 8.370 0.020 . 1 . . . B 85 CYS H . 18230 1 981 . 1 1 85 85 CYS HA H 1 4.424 0.020 . 1 . . . B 85 CYS HA . 18230 1 982 . 1 1 85 85 CYS HB2 H 1 3.375 0.020 . 2 . . . B 85 CYS HB2 . 18230 1 983 . 1 1 85 85 CYS HB3 H 1 3.188 0.020 . 2 . . . B 85 CYS HB3 . 18230 1 984 . 1 1 85 85 CYS C C 13 176.092 0.3 . 1 . . . B 85 CYS C . 18230 1 985 . 1 1 85 85 CYS CA C 13 57.980 0.3 . 1 . . . B 85 CYS CA . 18230 1 986 . 1 1 85 85 CYS CB C 13 40.555 0.3 . 1 . . . B 85 CYS CB . 18230 1 987 . 1 1 85 85 CYS N N 15 117.473 0.3 . 1 . . . B 85 CYS N . 18230 1 988 . 1 1 86 86 ASN H H 1 8.347 0.020 . 1 . . . B 86 ASN H . 18230 1 989 . 1 1 86 86 ASN HA H 1 4.236 0.020 . 1 . . . B 86 ASN HA . 18230 1 990 . 1 1 86 86 ASN HB2 H 1 1.837 0.020 . 2 . . . B 86 ASN HB2 . 18230 1 991 . 1 1 86 86 ASN HB3 H 1 2.581 0.020 . 2 . . . B 86 ASN HB3 . 18230 1 992 . 1 1 86 86 ASN HD21 H 1 6.805 0.020 . 5 . . . B 86 ASN HD21 . 18230 1 993 . 1 1 86 86 ASN HD22 H 1 7.479 0.020 . 5 . . . B 86 ASN HD22 . 18230 1 994 . 1 1 86 86 ASN CA C 13 57.260 0.3 . 1 . . . B 86 ASN CA . 18230 1 995 . 1 1 86 86 ASN CB C 13 39.678 0.3 . 1 . . . B 86 ASN CB . 18230 1 996 . 1 1 86 86 ASN N N 15 119.886 0.3 . 1 . . . B 86 ASN N . 18230 1 997 . 1 1 86 86 ASN ND2 N 15 111.741 0.3 . 5 . . . B 86 ASN ND2 . 18230 1 998 . 1 1 87 87 ASN H H 1 8.136 0.020 . 1 . . . B 87 ASN H . 18230 1 999 . 1 1 87 87 ASN HA H 1 4.400 0.020 . 1 . . . B 87 ASN HA . 18230 1 1000 . 1 1 87 87 ASN HB2 H 1 2.695 0.020 . 2 . . . B 87 ASN HB2 . 18230 1 1001 . 1 1 87 87 ASN HB3 H 1 2.775 0.020 . 2 . . . B 87 ASN HB3 . 18230 1 1002 . 1 1 87 87 ASN HD21 H 1 6.792 0.020 . 5 . . . B 87 ASN HD21 . 18230 1 1003 . 1 1 87 87 ASN HD22 H 1 7.350 0.020 . 5 . . . B 87 ASN HD22 . 18230 1 1004 . 1 1 87 87 ASN CA C 13 55.032 0.3 . 1 . . . B 87 ASN CA . 18230 1 1005 . 1 1 87 87 ASN CB C 13 37.829 0.3 . 1 . . . B 87 ASN CB . 18230 1 1006 . 1 1 87 87 ASN N N 15 117.136 0.3 . 1 . . . B 87 ASN N . 18230 1 1007 . 1 1 87 87 ASN ND2 N 15 111.046 0.3 . 5 . . . B 87 ASN ND2 . 18230 1 1008 . 1 1 88 88 PHE H H 1 7.865 0.020 . 1 . . . B 88 PHE H . 18230 1 1009 . 1 1 88 88 PHE HA H 1 4.290 0.020 . 1 . . . B 88 PHE HA . 18230 1 1010 . 1 1 88 88 PHE HB2 H 1 2.993 0.020 . 2 . . . B 88 PHE HB2 . 18230 1 1011 . 1 1 88 88 PHE HB3 H 1 2.955 0.020 . 2 . . . B 88 PHE HB3 . 18230 1 1012 . 1 1 88 88 PHE HD1 H 1 6.907 0.020 . 3 . . . B 88 PHE HD1 . 18230 1 1013 . 1 1 88 88 PHE HD2 H 1 6.906 0.020 . 3 . . . B 88 PHE HD2 . 18230 1 1014 . 1 1 88 88 PHE HE1 H 1 7.173 0.020 . 3 . . . B 88 PHE HE1 . 18230 1 1015 . 1 1 88 88 PHE HE2 H 1 7.170 0.020 . 3 . . . B 88 PHE HE2 . 18230 1 1016 . 1 1 88 88 PHE CA C 13 59.697 0.3 . 1 . . . B 88 PHE CA . 18230 1 1017 . 1 1 88 88 PHE CB C 13 39.206 0.3 . 1 . . . B 88 PHE CB . 18230 1 1018 . 1 1 88 88 PHE CD1 C 13 131.492 0.3 . 1 . . . B 88 PHE CD1 . 18230 1 1019 . 1 1 88 88 PHE CD2 C 13 131.492 0.3 . 1 . . . B 88 PHE CD2 . 18230 1 1020 . 1 1 88 88 PHE CE1 C 13 131.399 0.3 . 1 . . . B 88 PHE CE1 . 18230 1 1021 . 1 1 88 88 PHE CE2 C 13 131.399 0.3 . 1 . . . B 88 PHE CE2 . 18230 1 1022 . 1 1 88 88 PHE N N 15 119.001 0.3 . 1 . . . B 88 PHE N . 18230 1 1023 . 1 1 89 89 PHE H H 1 7.924 0.020 . 1 . . . B 89 PHE H . 18230 1 1024 . 1 1 89 89 PHE HA H 1 4.210 0.020 . 1 . . . B 89 PHE HA . 18230 1 1025 . 1 1 89 89 PHE HB2 H 1 2.706 0.020 . 2 . . . B 89 PHE HB2 . 18230 1 1026 . 1 1 89 89 PHE HB3 H 1 2.679 0.020 . 2 . . . B 89 PHE HB3 . 18230 1 1027 . 1 1 89 89 PHE HD1 H 1 6.865 0.020 . 1 . . . B 89 PHE HD1 . 18230 1 1028 . 1 1 89 89 PHE HD2 H 1 6.865 0.020 . 1 . . . B 89 PHE HD2 . 18230 1 1029 . 1 1 89 89 PHE CA C 13 59.500 0.3 . 1 . . . B 89 PHE CA . 18230 1 1030 . 1 1 89 89 PHE CB C 13 39.487 0.3 . 1 . . . B 89 PHE CB . 18230 1 1031 . 1 1 89 89 PHE N N 15 118.050 0.3 . 1 . . . B 89 PHE N . 18230 1 1032 . 1 1 90 90 TRP H H 1 7.848 0.020 . 1 . . . B 90 TRP H . 18230 1 1033 . 1 1 90 90 TRP HA H 1 4.476 0.020 . 1 . . . B 90 TRP HA . 18230 1 1034 . 1 1 90 90 TRP HB2 H 1 3.063 0.020 . 2 . . . B 90 TRP HB2 . 18230 1 1035 . 1 1 90 90 TRP HB3 H 1 3.143 0.020 . 2 . . . B 90 TRP HB3 . 18230 1 1036 . 1 1 90 90 TRP HE1 H 1 9.607 0.020 . 1 . . . B 90 TRP HE1 . 18230 1 1037 . 1 1 90 90 TRP HZ2 H 1 7.095 0.020 . 1 . . . B 90 TRP HZ2 . 18230 1 1038 . 1 1 90 90 TRP CA C 13 57.688 0.3 . 1 . . . B 90 TRP CA . 18230 1 1039 . 1 1 90 90 TRP CB C 13 29.494 0.3 . 1 . . . B 90 TRP CB . 18230 1 1040 . 1 1 90 90 TRP CZ2 C 13 114.407 0.3 . 1 . . . B 90 TRP CZ2 . 18230 1 1041 . 1 1 90 90 TRP N N 15 119.104 0.3 . 1 . . . B 90 TRP N . 18230 1 1042 . 1 1 90 90 TRP NE1 N 15 128.576 0.3 . 1 . . . B 90 TRP NE1 . 18230 1 1043 . 1 1 91 91 GLU H H 1 7.816 0.020 . 1 . . . B 91 GLU H . 18230 1 1044 . 1 1 91 91 GLU HA H 1 4.129 0.020 . 1 . . . B 91 GLU HA . 18230 1 1045 . 1 1 91 91 GLU HB2 H 1 1.946 0.020 . 2 . . . B 91 GLU HB2 . 18230 1 1046 . 1 1 91 91 GLU HB3 H 1 1.901 0.020 . 2 . . . B 91 GLU HB3 . 18230 1 1047 . 1 1 91 91 GLU HG2 H 1 2.122 0.020 . 2 . . . B 91 GLU HG2 . 18230 1 1048 . 1 1 91 91 GLU HG3 H 1 2.012 0.020 . 2 . . . B 91 GLU HG3 . 18230 1 1049 . 1 1 91 91 GLU CA C 13 57.039 0.3 . 1 . . . B 91 GLU CA . 18230 1 1050 . 1 1 91 91 GLU CB C 13 30.033 0.3 . 1 . . . B 91 GLU CB . 18230 1 1051 . 1 1 91 91 GLU CG C 13 36.173 0.3 . 1 . . . B 91 GLU CG . 18230 1 1052 . 1 1 91 91 GLU N N 15 120.457 0.3 . 1 . . . B 91 GLU N . 18230 1 1053 . 1 1 92 92 ASN H H 1 7.846 0.020 . 1 . . . B 92 ASN H . 18230 1 1054 . 1 1 92 92 ASN HA H 1 4.678 0.020 . 1 . . . B 92 ASN HA . 18230 1 1055 . 1 1 92 92 ASN HB2 H 1 2.648 0.020 . 2 . . . B 92 ASN HB2 . 18230 1 1056 . 1 1 92 92 ASN HB3 H 1 2.615 0.020 . 2 . . . B 92 ASN HB3 . 18230 1 1057 . 1 1 92 92 ASN CA C 13 52.968 0.3 . 1 . . . B 92 ASN CA . 18230 1 1058 . 1 1 92 92 ASN CB C 13 38.997 0.3 . 1 . . . B 92 ASN CB . 18230 1 1059 . 1 1 92 92 ASN N N 15 125.418 0.3 . 1 . . . B 92 ASN N . 18230 1 1060 . 1 1 93 93 SER H H 1 7.658 0.020 . 1 . . . B 93 SER H . 18230 1 1061 . 1 1 93 93 SER HA H 1 4.193 0.020 . 1 . . . B 93 SER HA . 18230 1 1062 . 1 1 93 93 SER HB2 H 1 3.756 0.020 . 1 . . . B 93 SER HB2 . 18230 1 1063 . 1 1 93 93 SER HB3 H 1 3.756 0.020 . 1 . . . B 93 SER HB3 . 18230 1 1064 . 1 1 93 93 SER C C 13 178.946 0.3 . 1 . . . B 93 SER C . 18230 1 1065 . 1 1 93 93 SER CA C 13 59.787 0.3 . 1 . . . B 93 SER CA . 18230 1 1066 . 1 1 93 93 SER CB C 13 64.857 0.3 . 1 . . . B 93 SER CB . 18230 1 1067 . 1 1 93 93 SER N N 15 121.398 0.3 . 1 . . . B 93 SER N . 18230 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 176 18230 1 2 179 18230 1 3 546 18230 1 3 547 18230 1 3 739 18230 1 3 740 18230 1 3 820 18230 1 3 821 18230 1 3 992 18230 1 3 993 18230 1 3 1002 18230 1 3 1003 18230 1 4 553 18230 1 4 745 18230 1 4 827 18230 1 4 997 18230 1 4 1007 18230 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 18230 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 400 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 10e4 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 21 '2D 15N-{1H} NOE' . . . 18230 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 GLU N N 15 . 1 1 3 3 GLU H H 1 0.792 0.092 . . . 3 GLU N . 3 GLU H 18230 1 2 . 1 1 4 4 LEU N N 15 . 1 1 4 4 LEU H H 1 0.678 0.032 . . . 4 LEU N . 4 LEU H 18230 1 3 . 1 1 5 5 GLU N N 15 . 1 1 5 5 GLU H H 1 0.811 0.040 . . . 5 GLU N . 5 GLU H 18230 1 4 . 1 1 6 6 THR N N 15 . 1 1 6 6 THR H H 1 0.755 0.030 . . . 6 THR N . 6 THR H 18230 1 5 . 1 1 7 7 ALA N N 15 . 1 1 7 7 ALA H H 1 0.782 0.031 . . . 7 ALA N . 7 ALA H 18230 1 6 . 1 1 8 8 MET N N 15 . 1 1 8 8 MET H H 1 0.855 0.034 . . . 8 MET N . 8 MET H 18230 1 7 . 1 1 9 9 GLU N N 15 . 1 1 9 9 GLU H H 1 0.730 0.034 . . . 9 GLU N . 9 GLU H 18230 1 8 . 1 1 10 10 THR N N 15 . 1 1 10 10 THR H H 1 0.815 0.033 . . . 10 THR N . 10 THR H 18230 1 9 . 1 1 11 11 LEU N N 15 . 1 1 11 11 LEU H H 1 0.714 0.031 . . . 11 LEU N . 11 LEU H 18230 1 10 . 1 1 12 12 ILE N N 15 . 1 1 12 12 ILE H H 1 0.862 0.044 . . . 12 ILE N . 12 ILE H 18230 1 11 . 1 1 13 13 ASN N N 15 . 1 1 13 13 ASN H H 1 0.827 0.045 . . . 13 ASN N . 13 ASN H 18230 1 12 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 0.788 0.036 . . . 14 VAL N . 14 VAL H 18230 1 13 . 1 1 15 15 PHE N N 15 . 1 1 15 15 PHE H H 1 0.769 0.030 . . . 15 PHE N . 15 PHE H 18230 1 14 . 1 1 16 16 HIS N N 15 . 1 1 16 16 HIS H H 1 0.820 0.038 . . . 16 HIS N . 16 HIS H 18230 1 15 . 1 1 17 17 ALA N N 15 . 1 1 17 17 ALA H H 1 0.755 0.024 . . . 17 ALA N . 17 ALA H 18230 1 16 . 1 1 18 18 HIS N N 15 . 1 1 18 18 HIS H H 1 0.790 0.039 . . . 18 HIS N . 18 HIS H 18230 1 17 . 1 1 19 19 SER N N 15 . 1 1 19 19 SER H H 1 0.737 0.031 . . . 19 SER N . 19 SER H 18230 1 18 . 1 1 20 20 GLY N N 15 . 1 1 20 20 GLY H H 1 0.800 0.033 . . . 20 GLY N . 20 GLY H 18230 1 19 . 1 1 21 21 LYS N N 15 . 1 1 21 21 LYS H H 1 0.750 0.025 . . . 21 LYS N . 21 LYS H 18230 1 20 . 1 1 22 22 GLU N N 15 . 1 1 22 22 GLU H H 1 0.690 0.024 . . . 22 GLU N . 22 GLU H 18230 1 21 . 1 1 26 26 TYR N N 15 . 1 1 26 26 TYR H H 1 0.686 0.031 . . . 26 TYR N . 26 TYR H 18230 1 22 . 1 1 27 27 LYS N N 15 . 1 1 27 27 LYS H H 1 0.767 0.025 . . . 27 LYS N . 27 LYS H 18230 1 23 . 1 1 28 28 LEU N N 15 . 1 1 28 28 LEU H H 1 0.889 0.056 . . . 28 LEU N . 28 LEU H 18230 1 24 . 1 1 29 29 SER N N 15 . 1 1 29 29 SER H H 1 0.706 0.054 . . . 29 SER N . 29 SER H 18230 1 25 . 1 1 30 30 LYS N N 15 . 1 1 30 30 LYS H H 1 0.770 0.036 . . . 30 LYS N . 30 LYS H 18230 1 26 . 1 1 32 32 GLU N N 15 . 1 1 32 32 GLU H H 1 0.832 0.040 . . . 32 GLU N . 32 GLU H 18230 1 27 . 1 1 33 33 LEU N N 15 . 1 1 33 33 LEU H H 1 0.794 0.036 . . . 33 LEU N . 33 LEU H 18230 1 28 . 1 1 34 34 LYS N N 15 . 1 1 34 34 LYS H H 1 0.756 0.027 . . . 34 LYS N . 34 LYS H 18230 1 29 . 1 1 35 35 GLU N N 15 . 1 1 35 35 GLU H H 1 0.807 0.027 . . . 35 GLU N . 35 GLU H 18230 1 30 . 1 1 36 36 LEU N N 15 . 1 1 36 36 LEU H H 1 0.701 0.031 . . . 36 LEU N . 36 LEU H 18230 1 31 . 1 1 37 37 LEU N N 15 . 1 1 37 37 LEU H H 1 0.841 0.035 . . . 37 LEU N . 37 LEU H 18230 1 32 . 1 1 38 38 GLN N N 15 . 1 1 38 38 GLN H H 1 0.706 0.027 . . . 38 GLN N . 38 GLN H 18230 1 33 . 1 1 39 39 THR N N 15 . 1 1 39 39 THR H H 1 0.729 0.032 . . . 39 THR N . 39 THR H 18230 1 34 . 1 1 40 40 GLU N N 15 . 1 1 40 40 GLU H H 1 0.742 0.033 . . . 40 GLU N . 40 GLU H 18230 1 35 . 1 1 42 42 SER N N 15 . 1 1 42 42 SER H H 1 0.688 0.022 . . . 42 SER N . 42 SER H 18230 1 36 . 1 1 43 43 GLY N N 15 . 1 1 43 43 GLY H H 1 0.859 0.224 . . . 43 GLY N . 43 GLY H 18230 1 37 . 1 1 44 44 PHE N N 15 . 1 1 44 44 PHE H H 1 0.715 0.035 . . . 44 PHE N . 44 PHE H 18230 1 38 . 1 1 45 45 LEU N N 15 . 1 1 45 45 LEU H H 1 0.772 0.019 . . . 45 LEU N . 45 LEU H 18230 1 39 . 1 1 47 47 ALA N N 15 . 1 1 47 47 ALA H H 1 0.628 0.032 . . . 47 ALA N . 47 ALA H 18230 1 40 . 1 1 48 48 GLN N N 15 . 1 1 48 48 GLN H H 1 0.625 0.035 . . . 48 GLN N . 48 GLN H 18230 1 41 . 1 1 50 50 ASP N N 15 . 1 1 50 50 ASP H H 1 0.264 0.025 . . . 50 ASP N . 50 ASP H 18230 1 42 . 1 1 51 51 VAL N N 15 . 1 1 51 51 VAL H H 1 0.531 0.086 . . . 51 VAL N . 51 VAL H 18230 1 43 . 1 1 52 52 ASP N N 15 . 1 1 52 52 ASP H H 1 0.437 0.060 . . . 52 ASP N . 52 ASP H 18230 1 44 . 1 1 53 53 ALA N N 15 . 1 1 53 53 ALA H H 1 0.647 0.028 . . . 53 ALA N . 53 ALA H 18230 1 45 . 1 1 54 54 VAL N N 15 . 1 1 54 54 VAL H H 1 0.662 0.038 . . . 54 VAL N . 54 VAL H 18230 1 46 . 1 1 55 55 ASP N N 15 . 1 1 55 55 ASP H H 1 0.733 0.022 . . . 55 ASP N . 55 ASP H 18230 1 47 . 1 1 56 56 LYS N N 15 . 1 1 56 56 LYS H H 1 0.776 0.027 . . . 56 LYS N . 56 LYS H 18230 1 48 . 1 1 57 57 VAL N N 15 . 1 1 57 57 VAL H H 1 0.714 0.030 . . . 57 VAL N . 57 VAL H 18230 1 49 . 1 1 58 58 MET N N 15 . 1 1 58 58 MET H H 1 0.846 0.028 . . . 58 MET N . 58 MET H 18230 1 50 . 1 1 59 59 LYS N N 15 . 1 1 59 59 LYS H H 1 0.788 0.022 . . . 59 LYS N . 59 LYS H 18230 1 51 . 1 1 60 60 GLU N N 15 . 1 1 60 60 GLU H H 1 0.752 0.027 . . . 60 GLU N . 60 GLU H 18230 1 52 . 1 1 61 61 LEU N N 15 . 1 1 61 61 LEU H H 1 0.797 0.035 . . . 61 LEU N . 61 LEU H 18230 1 53 . 1 1 63 63 GLU N N 15 . 1 1 63 63 GLU H H 1 0.723 0.029 . . . 63 GLU N . 63 GLU H 18230 1 54 . 1 1 64 64 ASN N N 15 . 1 1 64 64 ASN H H 1 0.728 0.024 . . . 64 ASN N . 64 ASN H 18230 1 55 . 1 1 65 65 GLY N N 15 . 1 1 65 65 GLY H H 1 0.788 0.024 . . . 65 GLY N . 65 GLY H 18230 1 56 . 1 1 66 66 ASP N N 15 . 1 1 66 66 ASP H H 1 0.760 0.022 . . . 66 ASP N . 66 ASP H 18230 1 57 . 1 1 67 67 GLY N N 15 . 1 1 67 67 GLY H H 1 0.794 0.031 . . . 67 GLY N . 67 GLY H 18230 1 58 . 1 1 68 68 GLU N N 15 . 1 1 68 68 GLU H H 1 0.829 0.022 . . . 68 GLU N . 68 GLU H 18230 1 59 . 1 1 69 69 VAL N N 15 . 1 1 69 69 VAL H H 1 0.682 0.043 . . . 69 VAL N . 69 VAL H 18230 1 60 . 1 1 70 70 ASP N N 15 . 1 1 70 70 ASP H H 1 0.731 0.050 . . . 70 ASP N . 70 ASP H 18230 1 61 . 1 1 71 71 PHE N N 15 . 1 1 71 71 PHE H H 1 0.758 0.035 . . . 71 PHE N . 71 PHE H 18230 1 62 . 1 1 74 74 TYR N N 15 . 1 1 74 74 TYR H H 1 0.788 0.039 . . . 74 TYR N . 74 TYR H 18230 1 63 . 1 1 75 75 VAL N N 15 . 1 1 75 75 VAL H H 1 0.699 0.029 . . . 75 VAL N . 75 VAL H 18230 1 64 . 1 1 76 76 VAL N N 15 . 1 1 76 76 VAL H H 1 0.713 0.029 . . . 76 VAL N . 76 VAL H 18230 1 65 . 1 1 77 77 LEU N N 15 . 1 1 77 77 LEU H H 1 0.828 0.035 . . . 77 LEU N . 77 LEU H 18230 1 66 . 1 1 78 78 VAL N N 15 . 1 1 78 78 VAL H H 1 0.775 0.039 . . . 78 VAL N . 78 VAL H 18230 1 67 . 1 1 79 79 ALA N N 15 . 1 1 79 79 ALA H H 1 0.686 0.032 . . . 79 ALA N . 79 ALA H 18230 1 68 . 1 1 80 80 ALA N N 15 . 1 1 80 80 ALA H H 1 0.752 0.025 . . . 80 ALA N . 80 ALA H 18230 1 69 . 1 1 81 81 LEU N N 15 . 1 1 81 81 LEU H H 1 0.775 0.035 . . . 81 LEU N . 81 LEU H 18230 1 70 . 1 1 82 82 THR N N 15 . 1 1 82 82 THR H H 1 0.736 0.040 . . . 82 THR N . 82 THR H 18230 1 71 . 1 1 83 83 VAL N N 15 . 1 1 83 83 VAL H H 1 0.802 0.043 . . . 83 VAL N . 83 VAL H 18230 1 72 . 1 1 84 84 ALA N N 15 . 1 1 84 84 ALA H H 1 0.737 0.027 . . . 84 ALA N . 84 ALA H 18230 1 73 . 1 1 85 85 CYS N N 15 . 1 1 85 85 CYS H H 1 0.694 0.030 . . . 85 CYS N . 85 CYS H 18230 1 74 . 1 1 86 86 ASN N N 15 . 1 1 86 86 ASN H H 1 0.756 0.034 . . . 86 ASN N . 86 ASN H 18230 1 75 . 1 1 87 87 ASN N N 15 . 1 1 87 87 ASN H H 1 0.749 0.031 . . . 87 ASN N . 87 ASN H 18230 1 76 . 1 1 88 88 PHE N N 15 . 1 1 88 88 PHE H H 1 0.599 0.021 . . . 88 PHE N . 88 PHE H 18230 1 77 . 1 1 90 90 TRP N N 15 . 1 1 90 90 TRP H H 1 0.616 0.025 . . . 90 TRP N . 90 TRP H 18230 1 78 . 1 1 91 91 GLU N N 15 . 1 1 91 91 GLU H H 1 0.426 0.018 . . . 91 GLU N . 91 GLU H 18230 1 stop_ save_ save_heteronuclear_noe_list_2 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_2 _Heteronucl_NOE_list.Entry_ID 18230 _Heteronucl_NOE_list.ID 2 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 10e4 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 21 '2D 15N-{1H} NOE' . . . 18230 2 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 4 4 LEU N N 15 . 1 1 4 4 LEU H H 1 0.714 0.080 . . . 4 LEU N . 4 LEU H 18230 2 2 . 1 1 5 5 GLU N N 15 . 1 1 5 5 GLU H H 1 0.503 0.080 . . . 5 GLU N . 5 GLU H 18230 2 3 . 1 1 6 6 THR N N 15 . 1 1 6 6 THR H H 1 0.679 0.075 . . . 6 THR N . 6 THR H 18230 2 4 . 1 1 7 7 ALA N N 15 . 1 1 7 7 ALA H H 1 0.962 0.097 . . . 7 ALA N . 7 ALA H 18230 2 5 . 1 1 8 8 MET N N 15 . 1 1 8 8 MET H H 1 0.945 0.111 . . . 8 MET N . 8 MET H 18230 2 6 . 1 1 9 9 GLU N N 15 . 1 1 9 9 GLU H H 1 0.651 0.110 . . . 9 GLU N . 9 GLU H 18230 2 7 . 1 1 10 10 THR N N 15 . 1 1 10 10 THR H H 1 0.732 0.113 . . . 10 THR N . 10 THR H 18230 2 8 . 1 1 11 11 LEU N N 15 . 1 1 11 11 LEU H H 1 0.594 0.069 . . . 11 LEU N . 11 LEU H 18230 2 9 . 1 1 12 12 ILE N N 15 . 1 1 12 12 ILE H H 1 0.878 0.119 . . . 12 ILE N . 12 ILE H 18230 2 10 . 1 1 13 13 ASN N N 15 . 1 1 13 13 ASN H H 1 0.564 0.107 . . . 13 ASN N . 13 ASN H 18230 2 11 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 0.742 0.084 . . . 14 VAL N . 14 VAL H 18230 2 12 . 1 1 15 15 PHE N N 15 . 1 1 15 15 PHE H H 1 0.722 0.098 . . . 15 PHE N . 15 PHE H 18230 2 13 . 1 1 16 16 HIS N N 15 . 1 1 16 16 HIS H H 1 0.521 0.117 . . . 16 HIS N . 16 HIS H 18230 2 14 . 1 1 17 17 ALA N N 15 . 1 1 17 17 ALA H H 1 0.695 0.071 . . . 17 ALA N . 17 ALA H 18230 2 15 . 1 1 18 18 HIS N N 15 . 1 1 18 18 HIS H H 1 0.784 0.091 . . . 18 HIS N . 18 HIS H 18230 2 16 . 1 1 19 19 SER N N 15 . 1 1 19 19 SER H H 1 0.725 0.076 . . . 19 SER N . 19 SER H 18230 2 17 . 1 1 20 20 GLY N N 15 . 1 1 20 20 GLY H H 1 0.563 0.081 . . . 20 GLY N . 20 GLY H 18230 2 18 . 1 1 21 21 LYS N N 15 . 1 1 21 21 LYS H H 1 0.695 0.070 . . . 21 LYS N . 21 LYS H 18230 2 19 . 1 1 22 22 GLU N N 15 . 1 1 22 22 GLU H H 1 0.867 0.067 . . . 22 GLU N . 22 GLU H 18230 2 20 . 1 1 26 26 TYR N N 15 . 1 1 26 26 TYR H H 1 0.614 0.104 . . . 26 TYR N . 26 TYR H 18230 2 21 . 1 1 27 27 LYS N N 15 . 1 1 27 27 LYS H H 1 0.628 0.062 . . . 27 LYS N . 27 LYS H 18230 2 22 . 1 1 28 28 LEU N N 15 . 1 1 28 28 LEU H H 1 0.931 0.146 . . . 28 LEU N . 28 LEU H 18230 2 23 . 1 1 29 29 SER N N 15 . 1 1 29 29 SER H H 1 0.875 0.131 . . . 29 SER N . 29 SER H 18230 2 24 . 1 1 30 30 LYS N N 15 . 1 1 30 30 LYS H H 1 0.799 0.104 . . . 30 LYS N . 30 LYS H 18230 2 25 . 1 1 31 31 LYS N N 15 . 1 1 31 31 LYS H H 1 0.750 0.116 . . . 31 LYS N . 31 LYS H 18230 2 26 . 1 1 32 32 GLU N N 15 . 1 1 32 32 GLU H H 1 0.850 0.101 . . . 32 GLU N . 32 GLU H 18230 2 27 . 1 1 33 33 LEU N N 15 . 1 1 33 33 LEU H H 1 0.725 0.074 . . . 33 LEU N . 33 LEU H 18230 2 28 . 1 1 34 34 LYS N N 15 . 1 1 34 34 LYS H H 1 0.848 0.069 . . . 34 LYS N . 34 LYS H 18230 2 29 . 1 1 35 35 GLU N N 15 . 1 1 35 35 GLU H H 1 0.716 0.069 . . . 35 GLU N . 35 GLU H 18230 2 30 . 1 1 36 36 LEU N N 15 . 1 1 36 36 LEU H H 1 0.777 0.098 . . . 36 LEU N . 36 LEU H 18230 2 31 . 1 1 37 37 LEU N N 15 . 1 1 37 37 LEU H H 1 0.739 0.093 . . . 37 LEU N . 37 LEU H 18230 2 32 . 1 1 38 38 GLN N N 15 . 1 1 38 38 GLN H H 1 0.695 0.078 . . . 38 GLN N . 38 GLN H 18230 2 33 . 1 1 39 39 THR N N 15 . 1 1 39 39 THR H H 1 0.830 0.096 . . . 39 THR N . 39 THR H 18230 2 34 . 1 1 40 40 GLU N N 15 . 1 1 40 40 GLU H H 1 0.640 0.085 . . . 40 GLU N . 40 GLU H 18230 2 35 . 1 1 42 42 SER N N 15 . 1 1 42 42 SER H H 1 0.705 0.058 . . . 42 SER N . 42 SER H 18230 2 36 . 1 1 44 44 PHE N N 15 . 1 1 44 44 PHE H H 1 0.669 0.101 . . . 44 PHE N . 44 PHE H 18230 2 37 . 1 1 47 47 ALA N N 15 . 1 1 47 47 ALA H H 1 0.556 0.106 . . . 47 ALA N . 47 ALA H 18230 2 38 . 1 1 50 50 ASP N N 15 . 1 1 50 50 ASP H H 1 0.261 0.133 . . . 50 ASP N . 50 ASP H 18230 2 39 . 1 1 53 53 ALA N N 15 . 1 1 53 53 ALA H H 1 0.685 0.116 . . . 53 ALA N . 53 ALA H 18230 2 40 . 1 1 54 54 VAL N N 15 . 1 1 54 54 VAL H H 1 0.413 0.111 . . . 54 VAL N . 54 VAL H 18230 2 41 . 1 1 55 55 ASP N N 15 . 1 1 55 55 ASP H H 1 0.625 0.057 . . . 55 ASP N . 55 ASP H 18230 2 42 . 1 1 56 56 LYS N N 15 . 1 1 56 56 LYS H H 1 0.676 0.063 . . . 56 LYS N . 56 LYS H 18230 2 43 . 1 1 57 57 VAL N N 15 . 1 1 57 57 VAL H H 1 0.485 0.060 . . . 57 VAL N . 57 VAL H 18230 2 44 . 1 1 58 58 MET N N 15 . 1 1 58 58 MET H H 1 0.807 0.078 . . . 58 MET N . 58 MET H 18230 2 45 . 1 1 59 59 LYS N N 15 . 1 1 59 59 LYS H H 1 0.575 0.048 . . . 59 LYS N . 59 LYS H 18230 2 46 . 1 1 60 60 GLU N N 15 . 1 1 60 60 GLU H H 1 0.900 0.073 . . . 60 GLU N . 60 GLU H 18230 2 47 . 1 1 61 61 LEU N N 15 . 1 1 61 61 LEU H H 1 0.595 0.063 . . . 61 LEU N . 61 LEU H 18230 2 48 . 1 1 62 62 ASP N N 15 . 1 1 62 62 ASP H H 1 0.767 0.057 . . . 62 ASP N . 62 ASP H 18230 2 49 . 1 1 63 63 GLU N N 15 . 1 1 63 63 GLU H H 1 0.467 0.057 . . . 63 GLU N . 63 GLU H 18230 2 50 . 1 1 64 64 ASN N N 15 . 1 1 64 64 ASN H H 1 0.690 0.056 . . . 64 ASN N . 64 ASN H 18230 2 51 . 1 1 65 65 GLY N N 15 . 1 1 65 65 GLY H H 1 0.609 0.042 . . . 65 GLY N . 65 GLY H 18230 2 52 . 1 1 66 66 ASP N N 15 . 1 1 66 66 ASP H H 1 0.742 0.049 . . . 66 ASP N . 66 ASP H 18230 2 53 . 1 1 67 67 GLY N N 15 . 1 1 67 67 GLY H H 1 0.756 0.085 . . . 67 GLY N . 67 GLY H 18230 2 54 . 1 1 68 68 GLU N N 15 . 1 1 68 68 GLU H H 1 0.737 0.057 . . . 68 GLU N . 68 GLU H 18230 2 55 . 1 1 69 69 VAL N N 15 . 1 1 69 69 VAL H H 1 0.868 0.117 . . . 69 VAL N . 69 VAL H 18230 2 56 . 1 1 70 70 ASP N N 15 . 1 1 70 70 ASP H H 1 0.820 0.118 . . . 70 ASP N . 70 ASP H 18230 2 57 . 1 1 71 71 PHE N N 15 . 1 1 71 71 PHE H H 1 0.703 0.085 . . . 71 PHE N . 71 PHE H 18230 2 58 . 1 1 72 72 GLN N N 15 . 1 1 72 72 GLN H H 1 0.641 0.058 . . . 72 GLN N . 72 GLN H 18230 2 59 . 1 1 73 73 GLU N N 15 . 1 1 73 73 GLU H H 1 0.761 0.088 . . . 73 GLU N . 73 GLU H 18230 2 60 . 1 1 74 74 TYR N N 15 . 1 1 74 74 TYR H H 1 0.691 0.085 . . . 74 TYR N . 74 TYR H 18230 2 61 . 1 1 75 75 VAL N N 15 . 1 1 75 75 VAL H H 1 0.780 0.099 . . . 75 VAL N . 75 VAL H 18230 2 62 . 1 1 76 76 VAL N N 15 . 1 1 76 76 VAL H H 1 1.111 0.126 . . . 76 VAL N . 76 VAL H 18230 2 63 . 1 1 77 77 LEU N N 15 . 1 1 77 77 LEU H H 1 0.622 0.067 . . . 77 LEU N . 77 LEU H 18230 2 64 . 1 1 78 78 VAL N N 15 . 1 1 78 78 VAL H H 1 0.737 0.083 . . . 78 VAL N . 78 VAL H 18230 2 65 . 1 1 79 79 ALA N N 15 . 1 1 79 79 ALA H H 1 0.854 0.102 . . . 79 ALA N . 79 ALA H 18230 2 66 . 1 1 80 80 ALA N N 15 . 1 1 80 80 ALA H H 1 0.506 0.048 . . . 80 ALA N . 80 ALA H 18230 2 67 . 1 1 81 81 LEU N N 15 . 1 1 81 81 LEU H H 1 0.634 0.082 . . . 81 LEU N . 81 LEU H 18230 2 68 . 1 1 82 82 THR N N 15 . 1 1 82 82 THR H H 1 0.531 0.075 . . . 82 THR N . 82 THR H 18230 2 69 . 1 1 83 83 VAL N N 15 . 1 1 83 83 VAL H H 1 0.760 0.122 . . . 83 VAL N . 83 VAL H 18230 2 70 . 1 1 84 84 ALA N N 15 . 1 1 84 84 ALA H H 1 0.973 0.115 . . . 84 ALA N . 84 ALA H 18230 2 71 . 1 1 85 85 CYS N N 15 . 1 1 85 85 CYS H H 1 0.760 0.106 . . . 85 CYS N . 85 CYS H 18230 2 72 . 1 1 87 87 ASN N N 15 . 1 1 87 87 ASN H H 1 0.596 0.099 . . . 87 ASN N . 87 ASN H 18230 2 73 . 1 1 88 88 PHE N N 15 . 1 1 88 88 PHE H H 1 0.631 0.074 . . . 88 PHE N . 88 PHE H 18230 2 74 . 1 1 89 89 PHE N N 15 . 1 1 89 89 PHE H H 1 0.903 0.080 . . . 89 PHE N . 89 PHE H 18230 2 75 . 1 1 91 91 GLU N N 15 . 1 1 91 91 GLU H H 1 0.366 0.065 . . . 91 GLU N . 91 GLU H 18230 2 stop_ save_ save_heteronuclear_noe_list_3 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_3 _Heteronucl_NOE_list.Entry_ID 18230 _Heteronucl_NOE_list.ID 3 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 700 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 10e4 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 21 '2D 15N-{1H} NOE' . . . 18230 3 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 GLU N N 15 . 1 1 3 3 GLU H H 1 0.706 0.025 . . . 3 GLU N . 3 GLU H 18230 3 2 . 1 1 4 4 LEU N N 15 . 1 1 4 4 LEU H H 1 0.843 0.018 . . . 4 LEU N . 4 LEU H 18230 3 3 . 1 1 5 5 GLU N N 15 . 1 1 5 5 GLU H H 1 0.818 0.018 . . . 5 GLU N . 5 GLU H 18230 3 4 . 1 1 6 6 THR N N 15 . 1 1 6 6 THR H H 1 0.785 0.015 . . . 6 THR N . 6 THR H 18230 3 5 . 1 1 7 7 ALA N N 15 . 1 1 7 7 ALA H H 1 0.863 0.015 . . . 7 ALA N . 7 ALA H 18230 3 6 . 1 1 8 8 MET N N 15 . 1 1 8 8 MET H H 1 0.838 0.015 . . . 8 MET N . 8 MET H 18230 3 7 . 1 1 9 9 GLU N N 15 . 1 1 9 9 GLU H H 1 0.841 0.018 . . . 9 GLU N . 9 GLU H 18230 3 8 . 1 1 10 10 THR N N 15 . 1 1 10 10 THR H H 1 0.853 0.016 . . . 10 THR N . 10 THR H 18230 3 9 . 1 1 11 11 LEU N N 15 . 1 1 11 11 LEU H H 1 0.862 0.015 . . . 11 LEU N . 11 LEU H 18230 3 10 . 1 1 12 12 ILE N N 15 . 1 1 12 12 ILE H H 1 0.792 0.017 . . . 12 ILE N . 12 ILE H 18230 3 11 . 1 1 13 13 ASN N N 15 . 1 1 13 13 ASN H H 1 0.909 0.021 . . . 13 ASN N . 13 ASN H 18230 3 12 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 0.844 0.016 . . . 14 VAL N . 14 VAL H 18230 3 13 . 1 1 15 15 PHE N N 15 . 1 1 15 15 PHE H H 1 0.879 0.019 . . . 15 PHE N . 15 PHE H 18230 3 14 . 1 1 16 16 HIS N N 15 . 1 1 16 16 HIS H H 1 0.870 0.020 . . . 16 HIS N . 16 HIS H 18230 3 15 . 1 1 17 17 ALA N N 15 . 1 1 17 17 ALA H H 1 0.824 0.012 . . . 17 ALA N . 17 ALA H 18230 3 16 . 1 1 18 18 HIS N N 15 . 1 1 18 18 HIS H H 1 0.826 0.018 . . . 18 HIS N . 18 HIS H 18230 3 17 . 1 1 19 19 SER N N 15 . 1 1 19 19 SER H H 1 0.867 0.017 . . . 19 SER N . 19 SER H 18230 3 18 . 1 1 20 20 GLY N N 15 . 1 1 20 20 GLY H H 1 0.789 0.015 . . . 20 GLY N . 20 GLY H 18230 3 19 . 1 1 21 21 LYS N N 15 . 1 1 21 21 LYS H H 1 0.781 0.011 . . . 21 LYS N . 21 LYS H 18230 3 20 . 1 1 22 22 GLU N N 15 . 1 1 22 22 GLU H H 1 0.797 0.011 . . . 22 GLU N . 22 GLU H 18230 3 21 . 1 1 26 26 TYR N N 15 . 1 1 26 26 TYR H H 1 0.806 0.014 . . . 26 TYR N . 26 TYR H 18230 3 22 . 1 1 27 27 LYS N N 15 . 1 1 27 27 LYS H H 1 0.816 0.011 . . . 27 LYS N . 27 LYS H 18230 3 23 . 1 1 28 28 LEU N N 15 . 1 1 28 28 LEU H H 1 0.820 0.017 . . . 28 LEU N . 28 LEU H 18230 3 24 . 1 1 29 29 SER N N 15 . 1 1 29 29 SER H H 1 0.799 0.018 . . . 29 SER N . 29 SER H 18230 3 25 . 1 1 30 30 LYS N N 15 . 1 1 30 30 LYS H H 1 0.780 0.012 . . . 30 LYS N . 30 LYS H 18230 3 26 . 1 1 31 31 LYS N N 15 . 1 1 31 31 LYS H H 1 0.841 0.012 . . . 31 LYS N . 31 LYS H 18230 3 27 . 1 1 32 32 GLU N N 15 . 1 1 32 32 GLU H H 1 0.883 0.017 . . . 32 GLU N . 32 GLU H 18230 3 28 . 1 1 33 33 LEU N N 15 . 1 1 33 33 LEU H H 1 0.842 0.016 . . . 33 LEU N . 33 LEU H 18230 3 29 . 1 1 34 34 LYS N N 15 . 1 1 34 34 LYS H H 1 0.880 0.013 . . . 34 LYS N . 34 LYS H 18230 3 30 . 1 1 35 35 GLU N N 15 . 1 1 35 35 GLU H H 1 0.812 0.013 . . . 35 GLU N . 35 GLU H 18230 3 31 . 1 1 36 36 LEU N N 15 . 1 1 36 36 LEU H H 1 0.807 0.014 . . . 36 LEU N . 36 LEU H 18230 3 32 . 1 1 37 37 LEU N N 15 . 1 1 37 37 LEU H H 1 0.832 0.016 . . . 37 LEU N . 37 LEU H 18230 3 33 . 1 1 38 38 GLN N N 15 . 1 1 38 38 GLN H H 1 0.812 0.012 . . . 38 GLN N . 38 GLN H 18230 3 34 . 1 1 39 39 THR N N 15 . 1 1 39 39 THR H H 1 0.840 0.016 . . . 39 THR N . 39 THR H 18230 3 35 . 1 1 40 40 GLU N N 15 . 1 1 40 40 GLU H H 1 0.876 0.017 . . . 40 GLU N . 40 GLU H 18230 3 36 . 1 1 42 42 SER N N 15 . 1 1 42 42 SER H H 1 0.705 0.010 . . . 42 SER N . 42 SER H 18230 3 37 . 1 1 43 43 GLY N N 15 . 1 1 43 43 GLY H H 1 0.734 0.028 . . . 43 GLY N . 43 GLY H 18230 3 38 . 1 1 44 44 PHE N N 15 . 1 1 44 44 PHE H H 1 0.748 0.014 . . . 44 PHE N . 44 PHE H 18230 3 39 . 1 1 45 45 LEU N N 15 . 1 1 45 45 LEU H H 1 0.741 0.013 . . . 45 LEU N . 45 LEU H 18230 3 40 . 1 1 47 47 ALA N N 15 . 1 1 47 47 ALA H H 1 0.665 0.012 . . . 47 ALA N . 47 ALA H 18230 3 41 . 1 1 48 48 GLN N N 15 . 1 1 48 48 GLN H H 1 0.578 0.011 . . . 48 GLN N . 48 GLN H 18230 3 42 . 1 1 50 50 ASP N N 15 . 1 1 50 50 ASP H H 1 0.384 0.008 . . . 50 ASP N . 50 ASP H 18230 3 43 . 1 1 51 51 VAL N N 15 . 1 1 51 51 VAL H H 1 0.549 0.017 . . . 51 VAL N . 51 VAL H 18230 3 44 . 1 1 52 52 ASP N N 15 . 1 1 52 52 ASP H H 1 0.623 0.014 . . . 52 ASP N . 52 ASP H 18230 3 45 . 1 1 53 53 ALA N N 15 . 1 1 53 53 ALA H H 1 0.677 0.010 . . . 53 ALA N . 53 ALA H 18230 3 46 . 1 1 54 54 VAL N N 15 . 1 1 54 54 VAL H H 1 0.706 0.014 . . . 54 VAL N . 54 VAL H 18230 3 47 . 1 1 55 55 ASP N N 15 . 1 1 55 55 ASP H H 1 0.778 0.010 . . . 55 ASP N . 55 ASP H 18230 3 48 . 1 1 56 56 LYS N N 15 . 1 1 56 56 LYS H H 1 0.784 0.011 . . . 56 LYS N . 56 LYS H 18230 3 49 . 1 1 57 57 VAL N N 15 . 1 1 57 57 VAL H H 1 0.729 0.012 . . . 57 VAL N . 57 VAL H 18230 3 50 . 1 1 58 58 MET N N 15 . 1 1 58 58 MET H H 1 0.822 0.012 . . . 58 MET N . 58 MET H 18230 3 51 . 1 1 59 59 LYS N N 15 . 1 1 59 59 LYS H H 1 0.817 0.010 . . . 59 LYS N . 59 LYS H 18230 3 52 . 1 1 60 60 GLU N N 15 . 1 1 60 60 GLU H H 1 0.812 0.012 . . . 60 GLU N . 60 GLU H 18230 3 53 . 1 1 61 61 LEU N N 15 . 1 1 61 61 LEU H H 1 0.820 0.016 . . . 61 LEU N . 61 LEU H 18230 3 54 . 1 1 63 63 GLU N N 15 . 1 1 63 63 GLU H H 1 0.807 0.011 . . . 63 GLU N . 63 GLU H 18230 3 55 . 1 1 64 64 ASN N N 15 . 1 1 64 64 ASN H H 1 0.782 0.010 . . . 64 ASN N . 64 ASN H 18230 3 56 . 1 1 65 65 GLY N N 15 . 1 1 65 65 GLY H H 1 0.859 0.010 . . . 65 GLY N . 65 GLY H 18230 3 57 . 1 1 66 66 ASP N N 15 . 1 1 66 66 ASP H H 1 0.846 0.010 . . . 66 ASP N . 66 ASP H 18230 3 58 . 1 1 67 67 GLY N N 15 . 1 1 67 67 GLY H H 1 0.773 0.012 . . . 67 GLY N . 67 GLY H 18230 3 59 . 1 1 68 68 GLU N N 15 . 1 1 68 68 GLU H H 1 0.773 0.010 . . . 68 GLU N . 68 GLU H 18230 3 60 . 1 1 69 69 VAL N N 15 . 1 1 69 69 VAL H H 1 0.812 0.016 . . . 69 VAL N . 69 VAL H 18230 3 61 . 1 1 70 70 ASP N N 15 . 1 1 70 70 ASP H H 1 0.831 0.019 . . . 70 ASP N . 70 ASP H 18230 3 62 . 1 1 71 71 PHE N N 15 . 1 1 71 71 PHE H H 1 0.815 0.016 . . . 71 PHE N . 71 PHE H 18230 3 63 . 1 1 74 74 TYR N N 15 . 1 1 74 74 TYR H H 1 0.880 0.016 . . . 74 TYR N . 74 TYR H 18230 3 64 . 1 1 75 75 VAL N N 15 . 1 1 75 75 VAL H H 1 0.844 0.014 . . . 75 VAL N . 75 VAL H 18230 3 65 . 1 1 76 76 VAL N N 15 . 1 1 76 76 VAL H H 1 0.818 0.014 . . . 76 VAL N . 76 VAL H 18230 3 66 . 1 1 77 77 LEU N N 15 . 1 1 77 77 LEU H H 1 0.800 0.015 . . . 77 LEU N . 77 LEU H 18230 3 67 . 1 1 78 78 VAL N N 15 . 1 1 78 78 VAL H H 1 0.817 0.016 . . . 78 VAL N . 78 VAL H 18230 3 68 . 1 1 79 79 ALA N N 15 . 1 1 79 79 ALA H H 1 0.929 0.019 . . . 79 ALA N . 79 ALA H 18230 3 69 . 1 1 80 80 ALA N N 15 . 1 1 80 80 ALA H H 1 0.789 0.011 . . . 80 ALA N . 80 ALA H 18230 3 70 . 1 1 81 81 LEU N N 15 . 1 1 81 81 LEU H H 1 0.842 0.016 . . . 81 LEU N . 81 LEU H 18230 3 71 . 1 1 82 82 THR N N 15 . 1 1 82 82 THR H H 1 0.850 0.016 . . . 82 THR N . 82 THR H 18230 3 72 . 1 1 83 83 VAL N N 15 . 1 1 83 83 VAL H H 1 0.887 0.021 . . . 83 VAL N . 83 VAL H 18230 3 73 . 1 1 84 84 ALA N N 15 . 1 1 84 84 ALA H H 1 0.842 0.012 . . . 84 ALA N . 84 ALA H 18230 3 74 . 1 1 85 85 CYS N N 15 . 1 1 85 85 CYS H H 1 0.802 0.015 . . . 85 CYS N . 85 CYS H 18230 3 75 . 1 1 86 86 ASN N N 15 . 1 1 86 86 ASN H H 1 0.821 0.018 . . . 86 ASN N . 86 ASN H 18230 3 76 . 1 1 87 87 ASN N N 15 . 1 1 87 87 ASN H H 1 0.831 0.014 . . . 87 ASN N . 87 ASN H 18230 3 77 . 1 1 89 89 PHE N N 15 . 1 1 89 89 PHE H H 1 0.746 0.018 . . . 89 PHE N . 89 PHE H 18230 3 78 . 1 1 91 91 GLU N N 15 . 1 1 91 91 GLU H H 1 0.570 0.006 . . . 91 GLU N . 91 GLU H 18230 3 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 18230 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 400 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 15 '2D 1H-15N HSQC (T1)' . . . 18230 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 GLU N N 15 0.410 0.029 . . 3 GLU N 18230 1 2 . 1 1 4 4 LEU N N 15 0.458 0.010 . . 4 LEU N 18230 1 3 . 1 1 5 5 GLU N N 15 0.425 0.005 . . 5 GLU N 18230 1 4 . 1 1 6 6 THR N N 15 0.421 0.008 . . 6 THR N 18230 1 5 . 1 1 7 7 ALA N N 15 0.439 0.009 . . 7 ALA N 18230 1 6 . 1 1 8 8 MET N N 15 0.449 0.004 . . 8 MET N 18230 1 7 . 1 1 9 9 GLU N N 15 0.448 0.009 . . 9 GLU N 18230 1 8 . 1 1 10 10 THR N N 15 0.439 0.011 . . 10 THR N 18230 1 9 . 1 1 11 11 LEU N N 15 0.445 0.006 . . 11 LEU N 18230 1 10 . 1 1 12 12 ILE N N 15 0.439 0.007 . . 12 ILE N 18230 1 11 . 1 1 13 13 ASN N N 15 0.440 0.005 . . 13 ASN N 18230 1 12 . 1 1 14 14 VAL N N 15 0.451 0.005 . . 14 VAL N 18230 1 13 . 1 1 15 15 PHE N N 15 0.450 0.008 . . 15 PHE N 18230 1 14 . 1 1 16 16 HIS N N 15 0.428 0.013 . . 16 HIS N 18230 1 15 . 1 1 17 17 ALA N N 15 0.433 0.005 . . 17 ALA N 18230 1 16 . 1 1 18 18 HIS N N 15 0.458 0.013 . . 18 HIS N 18230 1 17 . 1 1 19 19 SER N N 15 0.445 0.007 . . 19 SER N 18230 1 18 . 1 1 20 20 GLY N N 15 0.373 0.011 . . 20 GLY N 18230 1 19 . 1 1 21 21 LYS N N 15 0.438 0.002 . . 21 LYS N 18230 1 20 . 1 1 22 22 GLU N N 15 0.449 0.005 . . 22 GLU N 18230 1 21 . 1 1 26 26 TYR N N 15 0.383 0.009 . . 26 TYR N 18230 1 22 . 1 1 27 27 LYS N N 15 0.431 0.004 . . 27 LYS N 18230 1 23 . 1 1 28 28 LEU N N 15 0.447 0.015 . . 28 LEU N 18230 1 24 . 1 1 29 29 SER N N 15 0.402 0.018 . . 29 SER N 18230 1 25 . 1 1 30 30 LYS N N 15 0.390 0.012 . . 30 LYS N 18230 1 26 . 1 1 32 32 GLU N N 15 0.407 0.007 . . 32 GLU N 18230 1 27 . 1 1 33 33 LEU N N 15 0.402 0.008 . . 33 LEU N 18230 1 28 . 1 1 34 34 LYS N N 15 0.417 0.006 . . 34 LYS N 18230 1 29 . 1 1 35 35 GLU N N 15 0.418 0.003 . . 35 GLU N 18230 1 30 . 1 1 36 36 LEU N N 15 0.412 0.007 . . 36 LEU N 18230 1 31 . 1 1 37 37 LEU N N 15 0.411 0.006 . . 37 LEU N 18230 1 32 . 1 1 38 38 GLN N N 15 0.431 0.006 . . 38 GLN N 18230 1 33 . 1 1 39 39 THR N N 15 0.400 0.006 . . 39 THR N 18230 1 34 . 1 1 40 40 GLU N N 15 0.413 0.014 . . 40 GLU N 18230 1 35 . 1 1 42 42 SER N N 15 0.413 0.007 . . 42 SER N 18230 1 36 . 1 1 43 43 GLY N N 15 0.358 0.064 . . 43 GLY N 18230 1 37 . 1 1 44 44 PHE N N 15 0.399 0.012 . . 44 PHE N 18230 1 38 . 1 1 45 45 LEU N N 15 0.436 0.010 . . 45 LEU N 18230 1 39 . 1 1 47 47 ALA N N 15 0.394 0.016 . . 47 ALA N 18230 1 40 . 1 1 48 48 GLN N N 15 0.396 0.017 . . 48 GLN N 18230 1 41 . 1 1 50 50 ASP N N 15 0.412 0.020 . . 50 ASP N 18230 1 42 . 1 1 51 51 VAL N N 15 0.431 0.040 . . 51 VAL N 18230 1 43 . 1 1 52 52 ASP N N 15 0.388 0.023 . . 52 ASP N 18230 1 44 . 1 1 53 53 ALA N N 15 0.380 0.015 . . 53 ALA N 18230 1 45 . 1 1 54 54 VAL N N 15 0.411 0.016 . . 54 VAL N 18230 1 46 . 1 1 55 55 ASP N N 15 0.424 0.005 . . 55 ASP N 18230 1 47 . 1 1 56 56 LYS N N 15 0.409 0.008 . . 56 LYS N 18230 1 48 . 1 1 57 57 VAL N N 15 0.451 0.004 . . 57 VAL N 18230 1 49 . 1 1 58 58 MET N N 15 0.440 0.004 . . 58 MET N 18230 1 50 . 1 1 59 59 LYS N N 15 0.446 0.006 . . 59 LYS N 18230 1 51 . 1 1 60 60 GLU N N 15 0.455 0.007 . . 60 GLU N 18230 1 52 . 1 1 61 61 LEU N N 15 0.454 0.005 . . 61 LEU N 18230 1 53 . 1 1 63 63 GLU N N 15 0.487 0.004 . . 63 GLU N 18230 1 54 . 1 1 64 64 ASN N N 15 0.423 0.007 . . 64 ASN N 18230 1 55 . 1 1 65 65 GLY N N 15 0.443 0.006 . . 65 GLY N 18230 1 56 . 1 1 66 66 ASP N N 15 0.426 0.009 . . 66 ASP N 18230 1 57 . 1 1 67 67 GLY N N 15 0.445 0.008 . . 67 GLY N 18230 1 58 . 1 1 68 68 GLU N N 15 0.438 0.005 . . 68 GLU N 18230 1 59 . 1 1 69 69 VAL N N 15 0.428 0.008 . . 69 VAL N 18230 1 60 . 1 1 70 70 ASP N N 15 0.409 0.010 . . 70 ASP N 18230 1 61 . 1 1 71 71 PHE N N 15 0.419 0.008 . . 71 PHE N 18230 1 62 . 1 1 74 74 TYR N N 15 0.424 0.009 . . 74 TYR N 18230 1 63 . 1 1 75 75 VAL N N 15 0.412 0.004 . . 75 VAL N 18230 1 64 . 1 1 76 76 VAL N N 15 0.435 0.004 . . 76 VAL N 18230 1 65 . 1 1 77 77 LEU N N 15 0.446 0.009 . . 77 LEU N 18230 1 66 . 1 1 78 78 VAL N N 15 0.438 0.010 . . 78 VAL N 18230 1 67 . 1 1 79 79 ALA N N 15 0.412 0.004 . . 79 ALA N 18230 1 68 . 1 1 80 80 ALA N N 15 0.445 0.003 . . 80 ALA N 18230 1 69 . 1 1 81 81 LEU N N 15 0.436 0.008 . . 81 LEU N 18230 1 70 . 1 1 82 82 THR N N 15 0.407 0.011 . . 82 THR N 18230 1 71 . 1 1 83 83 VAL N N 15 0.435 0.005 . . 83 VAL N 18230 1 72 . 1 1 84 84 ALA N N 15 0.423 0.005 . . 84 ALA N 18230 1 73 . 1 1 85 85 CYS N N 15 0.410 0.006 . . 85 CYS N 18230 1 74 . 1 1 86 86 ASN N N 15 0.395 0.007 . . 86 ASN N 18230 1 75 . 1 1 87 87 ASN N N 15 0.387 0.007 . . 87 ASN N 18230 1 76 . 1 1 88 88 PHE N N 15 0.407 0.005 . . 88 PHE N 18230 1 77 . 1 1 90 90 TRP N N 15 0.418 0.005 . . 90 TRP N 18230 1 78 . 1 1 91 91 GLU N N 15 0.398 0.012 . . 91 GLU N 18230 1 stop_ save_ save_heteronuclear_T1_list_2 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_2 _Heteronucl_T1_list.Entry_ID 18230 _Heteronucl_T1_list.ID 2 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 500 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 15 '2D 1H-15N HSQC (T1)' . . . 18230 2 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 GLU N N 15 0.574 0.087 . . 3 GLU N 18230 2 2 . 1 1 4 4 LEU N N 15 0.622 0.031 . . 4 LEU N 18230 2 3 . 1 1 5 5 GLU N N 15 0.602 0.032 . . 5 GLU N 18230 2 4 . 1 1 6 6 THR N N 15 0.677 0.026 . . 6 THR N 18230 2 5 . 1 1 7 7 ALA N N 15 0.647 0.013 . . 7 ALA N 18230 2 6 . 1 1 8 8 MET N N 15 0.673 0.016 . . 8 MET N 18230 2 7 . 1 1 9 9 GLU N N 15 0.659 0.015 . . 9 GLU N 18230 2 8 . 1 1 10 10 THR N N 15 0.632 0.010 . . 10 THR N 18230 2 9 . 1 1 11 11 LEU N N 15 0.635 0.021 . . 11 LEU N 18230 2 10 . 1 1 12 12 ILE N N 15 0.671 0.032 . . 12 ILE N 18230 2 11 . 1 1 13 13 ASN N N 15 0.644 0.024 . . 13 ASN N 18230 2 12 . 1 1 14 14 VAL N N 15 0.632 0.024 . . 14 VAL N 18230 2 13 . 1 1 15 15 PHE N N 15 0.646 0.010 . . 15 PHE N 18230 2 14 . 1 1 16 16 HIS N N 15 0.638 0.025 . . 16 HIS N 18230 2 15 . 1 1 17 17 ALA N N 15 0.691 0.014 . . 17 ALA N 18230 2 16 . 1 1 18 18 HIS N N 15 0.667 0.014 . . 18 HIS N 18230 2 17 . 1 1 19 19 SER N N 15 0.696 0.022 . . 19 SER N 18230 2 18 . 1 1 20 20 GLY N N 15 0.571 0.016 . . 20 GLY N 18230 2 19 . 1 1 21 21 LYS N N 15 0.649 0.015 . . 21 LYS N 18230 2 20 . 1 1 22 22 GLU N N 15 0.677 0.017 . . 22 GLU N 18230 2 21 . 1 1 26 26 TYR N N 15 0.612 0.019 . . 26 TYR N 18230 2 22 . 1 1 27 27 LYS N N 15 0.651 0.022 . . 27 LYS N 18230 2 23 . 1 1 28 28 LEU N N 15 0.626 0.035 . . 28 LEU N 18230 2 24 . 1 1 29 29 SER N N 15 0.553 0.018 . . 29 SER N 18230 2 25 . 1 1 30 30 LYS N N 15 0.594 0.018 . . 30 LYS N 18230 2 26 . 1 1 31 31 LYS N N 15 0.596 0.016 . . 31 LYS N 18230 2 27 . 1 1 32 32 GLU N N 15 0.596 0.023 . . 32 GLU N 18230 2 28 . 1 1 33 33 LEU N N 15 0.589 0.017 . . 33 LEU N 18230 2 29 . 1 1 34 34 LYS N N 15 0.611 0.014 . . 34 LYS N 18230 2 30 . 1 1 35 35 GLU N N 15 0.589 0.011 . . 35 GLU N 18230 2 31 . 1 1 36 36 LEU N N 15 0.558 0.016 . . 36 LEU N 18230 2 32 . 1 1 37 37 LEU N N 15 0.596 0.013 . . 37 LEU N 18230 2 33 . 1 1 38 38 GLN N N 15 0.614 0.009 . . 38 GLN N 18230 2 34 . 1 1 39 39 THR N N 15 0.592 0.016 . . 39 THR N 18230 2 35 . 1 1 40 40 GLU N N 15 0.621 0.018 . . 40 GLU N 18230 2 36 . 1 1 42 42 SER N N 15 0.602 0.008 . . 42 SER N 18230 2 37 . 1 1 43 43 GLY N N 15 0.464 0.071 . . 43 GLY N 18230 2 38 . 1 1 44 44 PHE N N 15 0.555 0.026 . . 44 PHE N 18230 2 39 . 1 1 45 45 LEU N N 15 0.602 0.015 . . 45 LEU N 18230 2 40 . 1 1 46 46 ASP N N 15 0.629 0.033 . . 46 ASP N 18230 2 41 . 1 1 47 47 ALA N N 15 0.598 0.020 . . 47 ALA N 18230 2 42 . 1 1 48 48 GLN N N 15 0.637 0.027 . . 48 GLN N 18230 2 43 . 1 1 50 50 ASP N N 15 0.652 0.028 . . 50 ASP N 18230 2 44 . 1 1 51 51 VAL N N 15 0.673 0.068 . . 51 VAL N 18230 2 45 . 1 1 52 52 ASP N N 15 0.695 0.032 . . 52 ASP N 18230 2 46 . 1 1 53 53 ALA N N 15 0.587 0.025 . . 53 ALA N 18230 2 47 . 1 1 54 54 VAL N N 15 0.617 0.026 . . 54 VAL N 18230 2 48 . 1 1 55 55 ASP N N 15 0.622 0.013 . . 55 ASP N 18230 2 49 . 1 1 56 56 LYS N N 15 0.578 0.008 . . 56 LYS N 18230 2 50 . 1 1 57 57 VAL N N 15 0.633 0.011 . . 57 VAL N 18230 2 51 . 1 1 58 58 MET N N 15 0.647 0.009 . . 58 MET N 18230 2 52 . 1 1 59 59 LYS N N 15 0.613 0.006 . . 59 LYS N 18230 2 53 . 1 1 60 60 GLU N N 15 0.637 0.010 . . 60 GLU N 18230 2 54 . 1 1 61 61 LEU N N 15 0.640 0.022 . . 61 LEU N 18230 2 55 . 1 1 62 62 ASP N N 15 0.649 0.011 . . 62 ASP N 18230 2 56 . 1 1 63 63 GLU N N 15 0.667 0.007 . . 63 GLU N 18230 2 57 . 1 1 64 64 ASN N N 15 0.607 0.008 . . 64 ASN N 18230 2 58 . 1 1 65 65 GLY N N 15 0.644 0.013 . . 65 GLY N 18230 2 59 . 1 1 66 66 ASP N N 15 0.704 0.024 . . 66 ASP N 18230 2 60 . 1 1 67 67 GLY N N 15 0.648 0.033 . . 67 GLY N 18230 2 61 . 1 1 68 68 GLU N N 15 0.611 0.013 . . 68 GLU N 18230 2 62 . 1 1 69 69 VAL N N 15 0.648 0.031 . . 69 VAL N 18230 2 63 . 1 1 70 70 ASP N N 15 0.577 0.025 . . 70 ASP N 18230 2 64 . 1 1 71 71 PHE N N 15 0.642 0.030 . . 71 PHE N 18230 2 65 . 1 1 72 72 GLN N N 15 0.653 0.014 . . 72 GLN N 18230 2 66 . 1 1 73 73 GLU N N 15 0.611 0.019 . . 73 GLU N 18230 2 67 . 1 1 74 74 TYR N N 15 0.592 0.035 . . 74 TYR N 18230 2 68 . 1 1 75 75 VAL N N 15 0.588 0.012 . . 75 VAL N 18230 2 69 . 1 1 76 76 VAL N N 15 0.606 0.014 . . 76 VAL N 18230 2 70 . 1 1 77 77 LEU N N 15 0.611 0.009 . . 77 LEU N 18230 2 71 . 1 1 78 78 VAL N N 15 0.615 0.016 . . 78 VAL N 18230 2 72 . 1 1 79 79 ALA N N 15 0.581 0.017 . . 79 ALA N 18230 2 73 . 1 1 80 80 ALA N N 15 0.613 0.015 . . 80 ALA N 18230 2 74 . 1 1 81 81 LEU N N 15 0.600 0.019 . . 81 LEU N 18230 2 75 . 1 1 82 82 THR N N 15 0.578 0.021 . . 82 THR N 18230 2 76 . 1 1 83 83 VAL N N 15 0.597 0.024 . . 83 VAL N 18230 2 77 . 1 1 84 84 ALA N N 15 0.606 0.012 . . 84 ALA N 18230 2 78 . 1 1 85 85 CYS N N 15 0.635 0.027 . . 85 CYS N 18230 2 79 . 1 1 86 86 ASN N N 15 0.606 0.018 . . 86 ASN N 18230 2 80 . 1 1 87 87 ASN N N 15 0.593 0.020 . . 87 ASN N 18230 2 81 . 1 1 88 88 PHE N N 15 0.611 0.011 . . 88 PHE N 18230 2 82 . 1 1 89 89 PHE N N 15 0.592 0.020 . . 89 PHE N 18230 2 83 . 1 1 90 90 TRP N N 15 0.602 0.013 . . 90 TRP N 18230 2 84 . 1 1 91 91 GLU N N 15 0.592 0.012 . . 91 GLU N 18230 2 stop_ save_ save_heteronuclear_T1_list_3 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_3 _Heteronucl_T1_list.Entry_ID 18230 _Heteronucl_T1_list.ID 3 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 700 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 15 '2D 1H-15N HSQC (T1)' . . . 18230 3 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 GLU N N 15 0.753 0.041 . . 3 GLU N 18230 3 2 . 1 1 4 4 LEU N N 15 0.853 0.010 . . 4 LEU N 18230 3 3 . 1 1 5 5 GLU N N 15 0.852 0.022 . . 5 GLU N 18230 3 4 . 1 1 6 6 THR N N 15 0.855 0.015 . . 6 THR N 18230 3 5 . 1 1 7 7 ALA N N 15 0.903 0.009 . . 7 ALA N 18230 3 6 . 1 1 8 8 MET N N 15 0.965 0.016 . . 8 MET N 18230 3 7 . 1 1 9 9 GLU N N 15 0.918 0.013 . . 9 GLU N 18230 3 8 . 1 1 10 10 THR N N 15 0.933 0.016 . . 10 THR N 18230 3 9 . 1 1 11 11 LEU N N 15 0.942 0.008 . . 11 LEU N 18230 3 10 . 1 1 12 12 ILE N N 15 0.954 0.015 . . 12 ILE N 18230 3 11 . 1 1 13 13 ASN N N 15 0.935 0.024 . . 13 ASN N 18230 3 12 . 1 1 14 14 VAL N N 15 0.933 0.009 . . 14 VAL N 18230 3 13 . 1 1 15 15 PHE N N 15 0.946 0.014 . . 15 PHE N 18230 3 14 . 1 1 16 16 HIS N N 15 0.894 0.016 . . 16 HIS N 18230 3 15 . 1 1 17 17 ALA N N 15 0.887 0.017 . . 17 ALA N 18230 3 16 . 1 1 18 18 HIS N N 15 0.966 0.019 . . 18 HIS N 18230 3 17 . 1 1 19 19 SER N N 15 0.945 0.017 . . 19 SER N 18230 3 18 . 1 1 20 20 GLY N N 15 0.712 0.021 . . 20 GLY N 18230 3 19 . 1 1 21 21 LYS N N 15 0.845 0.015 . . 21 LYS N 18230 3 20 . 1 1 22 22 GLU N N 15 0.906 0.015 . . 22 GLU N 18230 3 21 . 1 1 26 26 TYR N N 15 0.772 0.023 . . 26 TYR N 18230 3 22 . 1 1 27 27 LYS N N 15 0.841 0.012 . . 27 LYS N 18230 3 23 . 1 1 28 28 LEU N N 15 0.915 0.021 . . 28 LEU N 18230 3 24 . 1 1 29 29 SER N N 15 0.816 0.013 . . 29 SER N 18230 3 25 . 1 1 30 30 LYS N N 15 0.746 0.017 . . 30 LYS N 18230 3 26 . 1 1 31 31 LYS N N 15 0.789 0.019 . . 31 LYS N 18230 3 27 . 1 1 32 32 GLU N N 15 0.822 0.018 . . 32 GLU N 18230 3 28 . 1 1 33 33 LEU N N 15 0.852 0.018 . . 33 LEU N 18230 3 29 . 1 1 34 34 LYS N N 15 0.873 0.014 . . 34 LYS N 18230 3 30 . 1 1 35 35 GLU N N 15 0.836 0.012 . . 35 GLU N 18230 3 31 . 1 1 36 36 LEU N N 15 0.846 0.015 . . 36 LEU N 18230 3 32 . 1 1 37 37 LEU N N 15 0.879 0.007 . . 37 LEU N 18230 3 33 . 1 1 38 38 GLN N N 15 0.867 0.008 . . 38 GLN N 18230 3 34 . 1 1 39 39 THR N N 15 0.797 0.020 . . 39 THR N 18230 3 35 . 1 1 40 40 GLU N N 15 0.823 0.017 . . 40 GLU N 18230 3 36 . 1 1 42 42 SER N N 15 0.751 0.011 . . 42 SER N 18230 3 37 . 1 1 43 43 GLY N N 15 0.657 0.041 . . 43 GLY N 18230 3 38 . 1 1 44 44 PHE N N 15 0.725 0.012 . . 44 PHE N 18230 3 39 . 1 1 45 45 LEU N N 15 0.766 0.019 . . 45 LEU N 18230 3 40 . 1 1 47 47 ALA N N 15 0.671 0.024 . . 47 ALA N 18230 3 41 . 1 1 48 48 GLN N N 15 0.659 0.027 . . 48 GLN N 18230 3 42 . 1 1 50 50 ASP N N 15 0.659 0.027 . . 50 ASP N 18230 3 43 . 1 1 51 51 VAL N N 15 0.675 0.027 . . 51 VAL N 18230 3 44 . 1 1 52 52 ASP N N 15 0.599 0.033 . . 52 ASP N 18230 3 45 . 1 1 53 53 ALA N N 15 0.685 0.023 . . 53 ALA N 18230 3 46 . 1 1 54 54 VAL N N 15 0.731 0.030 . . 54 VAL N 18230 3 47 . 1 1 55 55 ASP N N 15 0.822 0.011 . . 55 ASP N 18230 3 48 . 1 1 56 56 LYS N N 15 0.812 0.012 . . 56 LYS N 18230 3 49 . 1 1 57 57 VAL N N 15 0.918 0.017 . . 57 VAL N 18230 3 50 . 1 1 58 58 MET N N 15 0.923 0.014 . . 58 MET N 18230 3 51 . 1 1 59 59 LYS N N 15 0.930 0.016 . . 59 LYS N 18230 3 52 . 1 1 60 60 GLU N N 15 0.951 0.015 . . 60 GLU N 18230 3 53 . 1 1 61 61 LEU N N 15 0.968 0.016 . . 61 LEU N 18230 3 54 . 1 1 63 63 GLU N N 15 1.024 0.016 . . 63 GLU N 18230 3 55 . 1 1 64 64 ASN N N 15 0.841 0.011 . . 64 ASN N 18230 3 56 . 1 1 65 65 GLY N N 15 0.883 0.016 . . 65 GLY N 18230 3 57 . 1 1 66 66 ASP N N 15 0.917 0.018 . . 66 ASP N 18230 3 58 . 1 1 67 67 GLY N N 15 0.869 0.015 . . 67 GLY N 18230 3 59 . 1 1 68 68 GLU N N 15 0.847 0.014 . . 68 GLU N 18230 3 60 . 1 1 69 69 VAL N N 15 0.903 0.018 . . 69 VAL N 18230 3 61 . 1 1 70 70 ASP N N 15 0.831 0.012 . . 70 ASP N 18230 3 62 . 1 1 71 71 PHE N N 15 0.855 0.020 . . 71 PHE N 18230 3 63 . 1 1 74 74 TYR N N 15 0.862 0.013 . . 74 TYR N 18230 3 64 . 1 1 75 75 VAL N N 15 0.880 0.011 . . 75 VAL N 18230 3 65 . 1 1 76 76 VAL N N 15 0.912 0.013 . . 76 VAL N 18230 3 66 . 1 1 77 77 LEU N N 15 0.914 0.013 . . 77 LEU N 18230 3 67 . 1 1 78 78 VAL N N 15 0.925 0.025 . . 78 VAL N 18230 3 68 . 1 1 79 79 ALA N N 15 0.845 0.009 . . 79 ALA N 18230 3 69 . 1 1 80 80 ALA N N 15 0.914 0.022 . . 80 ALA N 18230 3 70 . 1 1 81 81 LEU N N 15 0.898 0.015 . . 81 LEU N 18230 3 71 . 1 1 82 82 THR N N 15 0.890 0.020 . . 82 THR N 18230 3 72 . 1 1 83 83 VAL N N 15 0.896 0.026 . . 83 VAL N 18230 3 73 . 1 1 84 84 ALA N N 15 0.897 0.019 . . 84 ALA N 18230 3 74 . 1 1 85 85 CYS N N 15 0.850 0.012 . . 85 CYS N 18230 3 75 . 1 1 86 86 ASN N N 15 0.803 0.018 . . 86 ASN N 18230 3 76 . 1 1 87 87 ASN N N 15 0.796 0.013 . . 87 ASN N 18230 3 77 . 1 1 89 89 PHE N N 15 0.748 0.011 . . 89 PHE N 18230 3 78 . 1 1 91 91 GLU N N 15 0.623 0.019 . . 91 GLU N 18230 3 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 18230 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'ethylene glycole' _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 400 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 18 '2D 1H-15N HSQC (T2)' . . . 18230 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 GLU N N 15 0.083 0.004 . . . . 3 GLU N 18230 1 2 . 1 1 4 4 LEU N N 15 0.082 0.001 . . . . 4 LEU N 18230 1 3 . 1 1 5 5 GLU N N 15 0.081 0.002 . . . . 5 GLU N 18230 1 4 . 1 1 6 6 THR N N 15 0.084 0.001 . . . . 6 THR N 18230 1 5 . 1 1 7 7 ALA N N 15 0.080 0.001 . . . . 7 ALA N 18230 1 6 . 1 1 8 8 MET N N 15 0.079 0.001 . . . . 8 MET N 18230 1 7 . 1 1 9 9 GLU N N 15 0.079 0.001 . . . . 9 GLU N 18230 1 8 . 1 1 10 10 THR N N 15 0.080 0.001 . . . . 10 THR N 18230 1 9 . 1 1 11 11 LEU N N 15 0.078 0.001 . . . . 11 LEU N 18230 1 10 . 1 1 12 12 ILE N N 15 0.079 0.002 . . . . 12 ILE N 18230 1 11 . 1 1 13 13 ASN N N 15 0.069 0.001 . . . . 13 ASN N 18230 1 12 . 1 1 14 14 VAL N N 15 0.077 0.001 . . . . 14 VAL N 18230 1 13 . 1 1 15 15 PHE N N 15 0.072 0.001 . . . . 15 PHE N 18230 1 14 . 1 1 16 16 HIS N N 15 0.070 0.001 . . . . 16 HIS N 18230 1 15 . 1 1 17 17 ALA N N 15 0.081 0.001 . . . . 17 ALA N 18230 1 16 . 1 1 18 18 HIS N N 15 0.077 0.002 . . . . 18 HIS N 18230 1 17 . 1 1 19 19 SER N N 15 0.082 0.002 . . . . 19 SER N 18230 1 18 . 1 1 20 20 GLY N N 15 0.076 0.002 . . . . 20 GLY N 18230 1 19 . 1 1 21 21 LYS N N 15 0.087 0.001 . . . . 21 LYS N 18230 1 20 . 1 1 22 22 GLU N N 15 0.084 0.001 . . . . 22 GLU N 18230 1 21 . 1 1 26 26 TYR N N 15 0.083 0.001 . . . . 26 TYR N 18230 1 22 . 1 1 27 27 LYS N N 15 0.082 0.001 . . . . 27 LYS N 18230 1 23 . 1 1 28 28 LEU N N 15 0.089 0.004 . . . . 28 LEU N 18230 1 24 . 1 1 29 29 SER N N 15 0.091 0.004 . . . . 29 SER N 18230 1 25 . 1 1 30 30 LYS N N 15 0.084 0.001 . . . . 30 LYS N 18230 1 26 . 1 1 32 32 GLU N N 15 0.082 0.001 . . . . 32 GLU N 18230 1 27 . 1 1 33 33 LEU N N 15 0.084 0.001 . . . . 33 LEU N 18230 1 28 . 1 1 34 34 LYS N N 15 0.082 0.001 . . . . 34 LYS N 18230 1 29 . 1 1 35 35 GLU N N 15 0.087 0.001 . . . . 35 GLU N 18230 1 30 . 1 1 36 36 LEU N N 15 0.082 0.001 . . . . 36 LEU N 18230 1 31 . 1 1 37 37 LEU N N 15 0.084 0.002 . . . . 37 LEU N 18230 1 32 . 1 1 38 38 GLN N N 15 0.087 0.001 . . . . 38 GLN N 18230 1 33 . 1 1 39 39 THR N N 15 0.092 0.002 . . . . 39 THR N 18230 1 34 . 1 1 40 40 GLU N N 15 0.088 0.002 . . . . 40 GLU N 18230 1 35 . 1 1 42 42 SER N N 15 0.100 0.001 . . . . 42 SER N 18230 1 36 . 1 1 43 43 GLY N N 15 0.358 0.064 . . . . 43 GLY N 18230 1 37 . 1 1 44 44 PHE N N 15 0.399 0.012 . . . . 44 PHE N 18230 1 38 . 1 1 45 45 LEU N N 15 0.436 0.010 . . . . 45 LEU N 18230 1 39 . 1 1 47 47 ALA N N 15 0.394 0.016 . . . . 47 ALA N 18230 1 40 . 1 1 48 48 GLN N N 15 0.396 0.017 . . . . 48 GLN N 18230 1 41 . 1 1 50 50 ASP N N 15 0.412 0.020 . . . . 50 ASP N 18230 1 42 . 1 1 51 51 VAL N N 15 0.431 0.040 . . . . 51 VAL N 18230 1 43 . 1 1 52 52 ASP N N 15 0.388 0.023 . . . . 52 ASP N 18230 1 44 . 1 1 53 53 ALA N N 15 0.380 0.015 . . . . 53 ALA N 18230 1 45 . 1 1 54 54 VAL N N 15 0.411 0.016 . . . . 54 VAL N 18230 1 46 . 1 1 55 55 ASP N N 15 0.424 0.005 . . . . 55 ASP N 18230 1 47 . 1 1 56 56 LYS N N 15 0.409 0.008 . . . . 56 LYS N 18230 1 48 . 1 1 57 57 VAL N N 15 0.451 0.004 . . . . 57 VAL N 18230 1 49 . 1 1 58 58 MET N N 15 0.440 0.004 . . . . 58 MET N 18230 1 50 . 1 1 59 59 LYS N N 15 0.446 0.006 . . . . 59 LYS N 18230 1 51 . 1 1 60 60 GLU N N 15 0.455 0.007 . . . . 60 GLU N 18230 1 52 . 1 1 61 61 LEU N N 15 0.454 0.005 . . . . 61 LEU N 18230 1 53 . 1 1 63 63 GLU N N 15 0.487 0.004 . . . . 63 GLU N 18230 1 54 . 1 1 64 64 ASN N N 15 0.423 0.007 . . . . 64 ASN N 18230 1 55 . 1 1 65 65 GLY N N 15 0.443 0.006 . . . . 65 GLY N 18230 1 56 . 1 1 66 66 ASP N N 15 0.426 0.009 . . . . 66 ASP N 18230 1 57 . 1 1 67 67 GLY N N 15 0.445 0.008 . . . . 67 GLY N 18230 1 58 . 1 1 68 68 GLU N N 15 0.438 0.005 . . . . 68 GLU N 18230 1 59 . 1 1 69 69 VAL N N 15 0.428 0.008 . . . . 69 VAL N 18230 1 60 . 1 1 70 70 ASP N N 15 0.409 0.010 . . . . 70 ASP N 18230 1 61 . 1 1 71 71 PHE N N 15 0.419 0.008 . . . . 71 PHE N 18230 1 62 . 1 1 74 74 TYR N N 15 0.424 0.009 . . . . 74 TYR N 18230 1 63 . 1 1 75 75 VAL N N 15 0.412 0.004 . . . . 75 VAL N 18230 1 64 . 1 1 76 76 VAL N N 15 0.435 0.004 . . . . 76 VAL N 18230 1 65 . 1 1 77 77 LEU N N 15 0.446 0.009 . . . . 77 LEU N 18230 1 66 . 1 1 78 78 VAL N N 15 0.438 0.010 . . . . 78 VAL N 18230 1 67 . 1 1 79 79 ALA N N 15 0.412 0.004 . . . . 79 ALA N 18230 1 68 . 1 1 80 80 ALA N N 15 0.445 0.003 . . . . 80 ALA N 18230 1 69 . 1 1 81 81 LEU N N 15 0.436 0.008 . . . . 81 LEU N 18230 1 70 . 1 1 82 82 THR N N 15 0.407 0.011 . . . . 82 THR N 18230 1 71 . 1 1 83 83 VAL N N 15 0.435 0.005 . . . . 83 VAL N 18230 1 72 . 1 1 84 84 ALA N N 15 0.423 0.005 . . . . 84 ALA N 18230 1 73 . 1 1 85 85 CYS N N 15 0.410 0.006 . . . . 85 CYS N 18230 1 74 . 1 1 86 86 ASN N N 15 0.395 0.007 . . . . 86 ASN N 18230 1 75 . 1 1 87 87 ASN N N 15 0.387 0.007 . . . . 87 ASN N 18230 1 76 . 1 1 88 88 PHE N N 15 0.407 0.005 . . . . 88 PHE N 18230 1 77 . 1 1 90 90 TRP N N 15 0.418 0.005 . . . . 90 TRP N 18230 1 78 . 1 1 91 91 GLU N N 15 0.398 0.012 . . . . 91 GLU N 18230 1 stop_ save_ save_heteronuclear_T2_list_2 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_2 _Heteronucl_T2_list.Entry_ID 18230 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'ethylene glycole' _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 500 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 18 '2D 1H-15N HSQC (T2)' . . . 18230 2 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 GLU N N 15 0.087 0.009 . . . . 3 GLU N 18230 2 2 . 1 1 4 4 LEU N N 15 0.083 0.002 . . . . 4 LEU N 18230 2 3 . 1 1 5 5 GLU N N 15 0.079 0.004 . . . . 5 GLU N 18230 2 4 . 1 1 6 6 THR N N 15 0.082 0.004 . . . . 6 THR N 18230 2 5 . 1 1 7 7 ALA N N 15 0.083 0.002 . . . . 7 ALA N 18230 2 6 . 1 1 8 8 MET N N 15 0.076 0.003 . . . . 8 MET N 18230 2 7 . 1 1 9 9 GLU N N 15 0.073 0.003 . . . . 9 GLU N 18230 2 8 . 1 1 10 10 THR N N 15 0.074 0.002 . . . . 10 THR N 18230 2 9 . 1 1 11 11 LEU N N 15 0.076 0.002 . . . . 11 LEU N 18230 2 10 . 1 1 12 12 ILE N N 15 0.073 0.004 . . . . 12 ILE N 18230 2 11 . 1 1 13 13 ASN N N 15 0.061 0.002 . . . . 13 ASN N 18230 2 12 . 1 1 14 14 VAL N N 15 0.075 0.002 . . . . 14 VAL N 18230 2 13 . 1 1 15 15 PHE N N 15 0.066 0.002 . . . . 15 PHE N 18230 2 14 . 1 1 16 16 HIS N N 15 0.071 0.003 . . . . 16 HIS N 18230 2 15 . 1 1 17 17 ALA N N 15 0.076 0.002 . . . . 17 ALA N 18230 2 16 . 1 1 18 18 HIS N N 15 0.081 0.003 . . . . 18 HIS N 18230 2 17 . 1 1 19 19 SER N N 15 0.088 0.003 . . . . 19 SER N 18230 2 18 . 1 1 20 20 GLY N N 15 0.075 0.005 . . . . 20 GLY N 18230 2 19 . 1 1 21 21 LYS N N 15 0.084 0.003 . . . . 21 LYS N 18230 2 20 . 1 1 22 22 GLU N N 15 0.086 0.002 . . . . 22 GLU N 18230 2 21 . 1 1 26 26 TYR N N 15 0.087 0.002 . . . . 26 TYR N 18230 2 22 . 1 1 27 27 LYS N N 15 0.083 0.002 . . . . 27 LYS N 18230 2 23 . 1 1 28 28 LEU N N 15 0.084 0.006 . . . . 28 LEU N 18230 2 24 . 1 1 29 29 SER N N 15 0.084 0.006 . . . . 29 SER N 18230 2 25 . 1 1 30 30 LYS N N 15 0.083 0.002 . . . . 30 LYS N 18230 2 26 . 1 1 31 31 LYS N N 15 0.083 0.003 . . . . 31 LYS N 18230 2 27 . 1 1 32 32 GLU N N 15 0.078 0.004 . . . . 32 GLU N 18230 2 28 . 1 1 33 33 LEU N N 15 0.076 0.002 . . . . 33 LEU N 18230 2 29 . 1 1 34 34 LYS N N 15 0.080 0.003 . . . . 34 LYS N 18230 2 30 . 1 1 35 35 GLU N N 15 0.083 0.002 . . . . 35 GLU N 18230 2 31 . 1 1 36 36 LEU N N 15 0.077 0.002 . . . . 36 LEU N 18230 2 32 . 1 1 37 37 LEU N N 15 0.080 0.003 . . . . 37 LEU N 18230 2 33 . 1 1 38 38 GLN N N 15 0.088 0.003 . . . . 38 GLN N 18230 2 34 . 1 1 39 39 THR N N 15 0.088 0.004 . . . . 39 THR N 18230 2 35 . 1 1 40 40 GLU N N 15 0.093 0.006 . . . . 40 GLU N 18230 2 36 . 1 1 42 42 SER N N 15 0.104 0.002 . . . . 42 SER N 18230 2 37 . 1 1 43 43 GLY N N 15 0.145 0.030 . . . . 43 GLY N 18230 2 38 . 1 1 44 44 PHE N N 15 0.096 0.003 . . . . 44 PHE N 18230 2 39 . 1 1 45 45 LEU N N 15 0.091 0.003 . . . . 45 LEU N 18230 2 40 . 1 1 46 46 ASP N N 15 0.101 0.004 . . . . 46 ASP N 18230 2 41 . 1 1 47 47 ALA N N 15 0.098 0.002 . . . . 47 ALA N 18230 2 42 . 1 1 48 48 GLN N N 15 0.107 0.005 . . . . 48 GLN N 18230 2 43 . 1 1 50 50 ASP N N 15 0.118 0.003 . . . . 50 ASP N 18230 2 44 . 1 1 51 51 VAL N N 15 0.103 0.010 . . . . 51 VAL N 18230 2 45 . 1 1 52 52 ASP N N 15 0.100 0.007 . . . . 52 ASP N 18230 2 46 . 1 1 53 53 ALA N N 15 0.097 0.003 . . . . 53 ALA N 18230 2 47 . 1 1 54 54 VAL N N 15 0.093 0.002 . . . . 54 VAL N 18230 2 48 . 1 1 55 55 ASP N N 15 0.085 0.003 . . . . 55 ASP N 18230 2 49 . 1 1 56 56 LYS N N 15 0.085 0.002 . . . . 56 LYS N 18230 2 50 . 1 1 57 57 VAL N N 15 0.090 0.002 . . . . 57 VAL N 18230 2 51 . 1 1 58 58 MET N N 15 0.080 0.002 . . . . 58 MET N 18230 2 52 . 1 1 59 59 LYS N N 15 0.082 0.002 . . . . 59 LYS N 18230 2 53 . 1 1 60 60 GLU N N 15 0.084 0.003 . . . . 60 GLU N 18230 2 54 . 1 1 61 61 LEU N N 15 0.076 0.002 . . . . 61 LEU N 18230 2 55 . 1 1 62 62 ASP N N 15 0.084 0.002 . . . . 62 ASP N 18230 2 56 . 1 1 63 63 GLU N N 15 0.096 0.002 . . . . 63 GLU N 18230 2 57 . 1 1 64 64 ASN N N 15 0.097 0.002 . . . . 64 ASN N 18230 2 58 . 1 1 65 65 GLY N N 15 0.091 0.004 . . . . 65 GLY N 18230 2 59 . 1 1 66 66 ASP N N 15 0.080 0.002 . . . . 66 ASP N 18230 2 60 . 1 1 67 67 GLY N N 15 0.092 0.003 . . . . 67 GLY N 18230 2 61 . 1 1 68 68 GLU N N 15 0.084 0.003 . . . . 68 GLU N 18230 2 62 . 1 1 69 69 VAL N N 15 0.088 0.002 . . . . 69 VAL N 18230 2 63 . 1 1 70 70 ASP N N 15 0.086 0.004 . . . . 70 ASP N 18230 2 64 . 1 1 71 71 PHE N N 15 0.085 0.003 . . . . 71 PHE N 18230 2 65 . 1 1 72 72 GLN N N 15 0.081 0.001 . . . . 72 GLN N 18230 2 66 . 1 1 73 73 GLU N N 15 0.089 0.004 . . . . 73 GLU N 18230 2 67 . 1 1 74 74 TYR N N 15 0.086 0.003 . . . . 74 TYR N 18230 2 68 . 1 1 75 75 VAL N N 15 0.083 0.002 . . . . 75 VAL N 18230 2 69 . 1 1 76 76 VAL N N 15 0.082 0.001 . . . . 76 VAL N 18230 2 70 . 1 1 77 77 LEU N N 15 0.084 0.002 . . . . 77 LEU N 18230 2 71 . 1 1 78 78 VAL N N 15 0.087 0.003 . . . . 78 VAL N 18230 2 72 . 1 1 79 79 ALA N N 15 0.082 0.002 . . . . 79 ALA N 18230 2 73 . 1 1 80 80 ALA N N 15 0.083 0.001 . . . . 80 ALA N 18230 2 74 . 1 1 81 81 LEU N N 15 0.077 0.003 . . . . 81 LEU N 18230 2 75 . 1 1 82 82 THR N N 15 0.083 0.002 . . . . 82 THR N 18230 2 76 . 1 1 83 83 VAL N N 15 0.081 0.003 . . . . 83 VAL N 18230 2 77 . 1 1 84 84 ALA N N 15 0.081 0.002 . . . . 84 ALA N 18230 2 78 . 1 1 85 85 CYS N N 15 0.081 0.003 . . . . 85 CYS N 18230 2 79 . 1 1 86 86 ASN N N 15 0.081 0.002 . . . . 86 ASN N 18230 2 80 . 1 1 87 87 ASN N N 15 0.081 0.003 . . . . 87 ASN N 18230 2 81 . 1 1 88 88 PHE N N 15 0.086 0.001 . . . . 88 PHE N 18230 2 82 . 1 1 89 89 PHE N N 15 0.052 0.002 . . . . 89 PHE N 18230 2 83 . 1 1 90 90 TRP N N 15 0.091 0.002 . . . . 90 TRP N 18230 2 84 . 1 1 91 91 GLU N N 15 0.122 0.002 . . . . 91 GLU N 18230 2 stop_ save_ save_heteronuclear_T2_list_3 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_3 _Heteronucl_T2_list.Entry_ID 18230 _Heteronucl_T2_list.ID 3 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'ethylene glycole' _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 700 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 18 '2D 1H-15N HSQC (T2)' . . . 18230 3 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 GLU N N 15 0.069 0.002 . . . . 3 GLU N 18230 3 2 . 1 1 4 4 LEU N N 15 0.066 0.001 . . . . 4 LEU N 18230 3 3 . 1 1 5 5 GLU N N 15 0.068 0.001 . . . . 5 GLU N 18230 3 4 . 1 1 6 6 THR N N 15 0.068 0.001 . . . . 6 THR N 18230 3 5 . 1 1 7 7 ALA N N 15 0.065 0.001 . . . . 7 ALA N 18230 3 6 . 1 1 8 8 MET N N 15 0.067 0.001 . . . . 8 MET N 18230 3 7 . 1 1 9 9 GLU N N 15 0.069 0.001 . . . . 9 GLU N 18230 3 8 . 1 1 10 10 THR N N 15 0.066 0.001 . . . . 10 THR N 18230 3 9 . 1 1 11 11 LEU N N 15 0.065 0.001 . . . . 11 LEU N 18230 3 10 . 1 1 12 12 ILE N N 15 0.067 0.001 . . . . 12 ILE N 18230 3 11 . 1 1 13 13 ASN N N 15 0.044 0.001 . . . . 13 ASN N 18230 3 12 . 1 1 14 14 VAL N N 15 0.061 0.001 . . . . 14 VAL N 18230 3 13 . 1 1 15 15 PHE N N 15 0.052 0.001 . . . . 15 PHE N 18230 3 14 . 1 1 16 16 HIS N N 15 0.05 0.001 . . . . 16 HIS N 18230 3 15 . 1 1 17 17 ALA N N 15 0.061 0.001 . . . . 17 ALA N 18230 3 16 . 1 1 18 18 HIS N N 15 0.058 0.001 . . . . 18 HIS N 18230 3 17 . 1 1 19 19 SER N N 15 0.07 0.001 . . . . 19 SER N 18230 3 18 . 1 1 20 20 GLY N N 15 0.063 0.001 . . . . 20 GLY N 18230 3 19 . 1 1 21 21 LYS N N 15 0.07 0.001 . . . . 21 LYS N 18230 3 20 . 1 1 22 22 GLU N N 15 0.072 0.001 . . . . 22 GLU N 18230 3 21 . 1 1 26 26 TYR N N 15 0.069 0.001 . . . . 26 TYR N 18230 3 22 . 1 1 27 27 LYS N N 15 0.071 0.001 . . . . 27 LYS N 18230 3 23 . 1 1 28 28 LEU N N 15 0.073 0.001 . . . . 28 LEU N 18230 3 24 . 1 1 29 29 SER N N 15 0.077 0.001 . . . . 29 SER N 18230 3 25 . 1 1 30 30 LYS N N 15 0.071 0.001 . . . . 30 LYS N 18230 3 26 . 1 1 31 31 LYS N N 15 0.07 0.001 . . . . 31 LYS N 18230 3 27 . 1 1 32 32 GLU N N 15 0.065 0.001 . . . . 32 GLU N 18230 3 28 . 1 1 33 33 LEU N N 15 0.066 0.001 . . . . 33 LEU N 18230 3 29 . 1 1 34 34 LYS N N 15 0.07 0.001 . . . . 34 LYS N 18230 3 30 . 1 1 35 35 GLU N N 15 0.073 0.001 . . . . 35 GLU N 18230 3 31 . 1 1 36 36 LEU N N 15 0.06 0.001 . . . . 36 LEU N 18230 3 32 . 1 1 37 37 LEU N N 15 0.07 0.001 . . . . 37 LEU N 18230 3 33 . 1 1 38 38 GLN N N 15 0.074 0.001 . . . . 38 GLN N 18230 3 34 . 1 1 39 39 THR N N 15 0.072 0.001 . . . . 39 THR N 18230 3 35 . 1 1 40 40 GLU N N 15 0.073 0.001 . . . . 40 GLU N 18230 3 36 . 1 1 42 42 SER N N 15 0.085 0.001 . . . . 42 SER N 18230 3 37 . 1 1 43 43 GLY N N 15 0.077 0.002 . . . . 43 GLY N 18230 3 38 . 1 1 44 44 PHE N N 15 0.071 0.001 . . . . 44 PHE N 18230 3 39 . 1 1 45 45 LEU N N 15 0.075 0.001 . . . . 45 LEU N 18230 3 40 . 1 1 47 47 ALA N N 15 0.076 0.001 . . . . 47 ALA N 18230 3 41 . 1 1 48 48 GLN N N 15 0.09 0.001 . . . . 48 GLN N 18230 3 42 . 1 1 50 50 ASP N N 15 0.11 0.001 . . . . 50 ASP N 18230 3 43 . 1 1 51 51 VAL N N 15 0.082 0.002 . . . . 51 VAL N 18230 3 44 . 1 1 52 52 ASP N N 15 0.091 0.002 . . . . 52 ASP N 18230 3 45 . 1 1 53 53 ALA N N 15 0.077 0.001 . . . . 53 ALA N 18230 3 46 . 1 1 54 54 VAL N N 15 0.072 0.001 . . . . 54 VAL N 18230 3 47 . 1 1 55 55 ASP N N 15 0.072 0.001 . . . . 55 ASP N 18230 3 48 . 1 1 56 56 LYS N N 15 0.075 0.001 . . . . 56 LYS N 18230 3 49 . 1 1 57 57 VAL N N 15 0.073 0.001 . . . . 57 VAL N 18230 3 50 . 1 1 58 58 MET N N 15 0.069 0.001 . . . . 58 MET N 18230 3 51 . 1 1 59 59 LYS N N 15 0.073 0.001 . . . . 59 LYS N 18230 3 52 . 1 1 60 60 GLU N N 15 0.074 0.001 . . . . 60 GLU N 18230 3 53 . 1 1 61 61 LEU N N 15 0.067 0.001 . . . . 61 LEU N 18230 3 54 . 1 1 63 63 GLU N N 15 0.084 0.001 . . . . 63 GLU N 18230 3 55 . 1 1 64 64 ASN N N 15 0.079 0.001 . . . . 64 ASN N 18230 3 56 . 1 1 65 65 GLY N N 15 0.073 0.001 . . . . 65 GLY N 18230 3 57 . 1 1 66 66 ASP N N 15 0.067 0.001 . . . . 66 ASP N 18230 3 58 . 1 1 67 67 GLY N N 15 0.072 0.001 . . . . 67 GLY N 18230 3 59 . 1 1 68 68 GLU N N 15 0.073 0.001 . . . . 68 GLU N 18230 3 60 . 1 1 69 69 VAL N N 15 0.075 0.001 . . . . 69 VAL N 18230 3 61 . 1 1 70 70 ASP N N 15 0.075 0.001 . . . . 70 ASP N 18230 3 62 . 1 1 71 71 PHE N N 15 0.07 0.001 . . . . 71 PHE N 18230 3 63 . 1 1 74 74 TYR N N 15 0.074 0.001 . . . . 74 TYR N 18230 3 64 . 1 1 75 75 VAL N N 15 0.067 0.001 . . . . 75 VAL N 18230 3 65 . 1 1 76 76 VAL N N 15 0.069 0.001 . . . . 76 VAL N 18230 3 66 . 1 1 77 77 LEU N N 15 0.07 0.001 . . . . 77 LEU N 18230 3 67 . 1 1 78 78 VAL N N 15 0.072 0.001 . . . . 78 VAL N 18230 3 68 . 1 1 79 79 ALA N N 15 0.068 0.001 . . . . 79 ALA N 18230 3 69 . 1 1 80 80 ALA N N 15 0.072 0.001 . . . . 80 ALA N 18230 3 70 . 1 1 81 81 LEU N N 15 0.066 0.001 . . . . 81 LEU N 18230 3 71 . 1 1 82 82 THR N N 15 0.067 0.001 . . . . 82 THR N 18230 3 72 . 1 1 83 83 VAL N N 15 0.066 0.001 . . . . 83 VAL N 18230 3 73 . 1 1 84 84 ALA N N 15 0.068 0.001 . . . . 84 ALA N 18230 3 74 . 1 1 85 85 CYS N N 15 0.07 0.001 . . . . 85 CYS N 18230 3 75 . 1 1 86 86 ASN N N 15 0.071 0.001 . . . . 86 ASN N 18230 3 76 . 1 1 87 87 ASN N N 15 0.064 0.001 . . . . 87 ASN N 18230 3 77 . 1 1 89 89 PHE N N 15 0.036 0.001 . . . . 89 PHE N 18230 3 78 . 1 1 91 91 GLU N N 15 0.108 0.001 . . . . 91 GLU N 18230 3 stop_ save_