data_18205 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18205 _Entry.Title ; PDZ Domain of CAL (Cystic Fibrosis Transmembrane Regulator-Associated Ligand) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-01-20 _Entry.Accession_date 2012-01-20 _Entry.Last_release_date 2015-09-02 _Entry.Original_release_date 2015-09-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _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 Andrea Piserchio . . . 18205 2 Abigail Fellows . . . 18205 3 Dean Maden . R. . 18205 4 Dale Mierke . F. . 18205 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' . 18205 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CFTR-Associated Ligand' . 18205 GOPC . 18205 'PDZ domain' . 18205 PIST . 18205 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18205 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 222 18205 '15N chemical shifts' 79 18205 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 . . 2015-09-02 2012-01-20 update BMRB 'update ambiguity codes' 18205 1 . . 2012-03-02 2012-01-20 original author 'original release' 18205 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LOB 'BMRB Entry Tracking System' 18205 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18205 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16331976 _Citation.Full_citation . _Citation.Title ; Association of the cystic fibrosis transmembrane regulator with CAL: structural features and molecular dynamics. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 49 _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 16158 _Citation.Page_last 16166 _Citation.Year 2005 _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 Andrea Piserchio . . . 18205 1 2 Abigail Fellows . . . 18205 1 3 Dean Madden . R. . 18205 1 4 Dale Mierke . F. . 18205 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18205 _Assembly.ID 1 _Assembly.Name 'PDZ Domain of CAL and C-terminus of the CFTR' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 . _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 'PDZ Domain of CAL' 1 $PDZ-dom_CAL A . yes native no no . . . 18205 1 2 'C-terminus of the CFTR' 2 $C-term_CFTR B . no native no no . . . 18205 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PDZ-dom_CAL _Entity.Sf_category entity _Entity.Sf_framecode PDZ-dom_CAL _Entity.Entry_ID 18205 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'PDZ Domain of CAL' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HHHHHHHHHHSSGHIEGRHM ENLYFQGIRKVLLLKEDHEG LGISITGGKEHGVPILISEI HPGQPADRCGGLHVGDAILA VNGVNLRDTKHKEAVTILSQ QRGEIEFEVVYV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-10 represent a polyhistidine purification tag. Residues 11-27 represent a cloning linker. Residues 28-112 represent the PDZ domain of the CAL protein (residues 278-362 in the full-length sequence). ; _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 112 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'CAL PDZ domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9256.696 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q9HD26-2 . "CAL (GOPC_HUMAN)" . . . . . . . . . . . . . . 18205 1 2 no PDB 2DC2 . "Solution Structure Of Pdz Domain" . . . . . 75.89 103 100.00 100.00 1.41e-50 . . . . 18205 1 3 no PDB 2LOB . "Pdz Domain Of Cal (Cystic Fibrosis Transmembrane Regulator-Associated Ligand)" . . . . . 100.00 112 100.00 100.00 6.02e-71 . . . . 18205 1 4 no PDB 4E34 . "Crystal Structure Of Cftr Associated Ligand (cal) Pdz Domain Bound To Ical36 (ansrwptsii) Peptide" . . . . . 75.89 87 100.00 100.00 5.14e-51 . . . . 18205 1 5 no PDB 4E35 . "Crystal Structure Of Cftr Associated Ligand (cal) Pdz Domain Bound To Ical36-l (ansrwptsil) Peptide" . . . . . 75.89 87 100.00 100.00 5.14e-51 . . . . 18205 1 6 no PDB 4JOE . "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide A-ical36 (ansraptsii)" . . . . . 75.89 87 100.00 100.00 5.14e-51 . . . . 18205 1 7 no PDB 4JOF . "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide L-ical36 (ansrlptsii)" . . . . . 75.89 87 100.00 100.00 5.14e-51 . . . . 18205 1 8 no PDB 4JOG . "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide V-ical36 (ansrvptsii)" . . . . . 75.89 87 100.00 100.00 5.14e-51 . . . . 18205 1 9 no PDB 4JOH . "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide H-ical36 (ansrhptsii)" . . . . . 75.89 87 100.00 100.00 5.14e-51 . . . . 18205 1 10 no PDB 4JOJ . "Cftr Associated Ligand (cal) Domain Bound To Peptide F-ical36 (ansrfptsii)" . . . . . 75.89 87 100.00 100.00 5.14e-51 . . . . 18205 1 11 no PDB 4JOK . "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide Y-ical36 (ansryptsii)" . . . . . 75.89 87 100.00 100.00 5.14e-51 . . . . 18205 1 12 no PDB 4JOP . "Cftr Associated Ligand (cal) Pdz Bound To Hpv16 E6 Oncoprotein C- Terminal Peptide (trretql)" . . . . . 75.89 87 100.00 100.00 5.14e-51 . . . . 18205 1 13 no PDB 4JOR . "Cftr Associated Ligand (cal) Pdz Domain Bound To Hpv18 E6 Oncoprotein C-terminal Peptide (rlqrrretqv)" . . . . . 75.89 87 100.00 100.00 5.14e-51 . . . . 18205 1 14 no PDB 4K6Y . "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide Ical36-q (ansrwqtsii)" . . . . . 75.89 87 100.00 100.00 5.14e-51 . . . . 18205 1 15 no PDB 4K72 . "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide Ical36-vqd (ansrvqdsii)" . . . . . 75.89 87 100.00 100.00 5.14e-51 . . . . 18205 1 16 no PDB 4K75 . "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide Ical36-qdtrl (ansrwqdtrl)" . . . . . 75.89 87 98.82 98.82 2.24e-49 . . . . 18205 1 17 no PDB 4K76 . "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide Ical36-trl (ansrwpttrl)" . . . . . 75.89 87 100.00 100.00 5.14e-51 . . . . 18205 1 18 no PDB 4K78 . "Cftr Associated Ligand (cal) E317a Pdz Domain Bound To Peptide Ical36- Qdtrl (ansrwqdtrl)" . . . . . 75.89 87 97.65 97.65 9.51e-49 . . . . 18205 1 19 no PDB 4Q6H . "Cftr Associated Ligand (cal) Bound To Last 6 Residues Of Cftr (decameric Peptide: Ical36vqdtrl)" . . . . . 75.89 87 100.00 100.00 5.14e-51 . . . . 18205 1 20 no PDB 4Q6S . "Cftr Associated Ligand (cal) Pdz Bound To Biotinylated Peptide Bt-l- Ical36" . . . . . 75.89 87 100.00 100.00 5.14e-51 . . . . 18205 1 21 no DBJ BAB69946 . "golgi associated PDZ domain and coiled-coil motif containing protein [Mus musculus]" . . . . . 75.89 455 100.00 100.00 1.09e-48 . . . . 18205 1 22 no DBJ BAC26958 . "unnamed protein product [Mus musculus]" . . . . . 75.89 403 100.00 100.00 1.46e-49 . . . . 18205 1 23 no DBJ BAC27058 . "unnamed protein product [Mus musculus]" . . . . . 75.89 463 100.00 100.00 1.16e-48 . . . . 18205 1 24 no DBJ BAC27951 . "unnamed protein product [Mus musculus]" . . . . . 75.89 463 100.00 100.00 1.16e-48 . . . . 18205 1 25 no EMBL CAH90325 . "hypothetical protein [Pongo abelii]" . . . . . 75.89 462 97.65 100.00 1.28e-47 . . . . 18205 1 26 no GB AAG00571 . "PIST [Mus musculus]" . . . . . 75.89 455 100.00 100.00 1.09e-48 . . . . 18205 1 27 no GB AAG00572 . "PIST [Homo sapiens]" . . . . . 75.89 462 100.00 100.00 1.22e-48 . . . . 18205 1 28 no GB AAH09553 . "Golgi associated PDZ and coiled-coil motif containing [Homo sapiens]" . . . . . 75.89 454 100.00 100.00 1.14e-48 . . . . 18205 1 29 no GB AAH51171 . "Golgi associated PDZ and coiled-coil motif containing [Mus musculus]" . . . . . 75.89 455 100.00 100.00 1.09e-48 . . . . 18205 1 30 no GB AAI68160 . "Golgi associated PDZ and coiled-coil motif containing [Rattus norvegicus]" . . . . . 75.89 308 98.82 100.00 1.30e-49 . . . . 18205 1 31 no PRF 1611455A . "ros1 gene" . . . . . 75.89 310 100.00 100.00 2.77e-49 . . . . 18205 1 32 no REF NP_001017408 . "Golgi-associated PDZ and coiled-coil motif-containing protein isoform b [Homo sapiens]" . . . . . 75.89 454 100.00 100.00 1.14e-48 . . . . 18205 1 33 no REF NP_001101101 . "golgi-associated PDZ and coiled-coil motif-containing protein [Rattus norvegicus]" . . . . . 75.89 308 98.82 100.00 1.30e-49 . . . . 18205 1 34 no REF NP_001125151 . "Golgi-associated PDZ and coiled-coil motif-containing protein [Pongo abelii]" . . . . . 75.89 462 97.65 100.00 1.28e-47 . . . . 18205 1 35 no REF NP_001186201 . "Golgi-associated PDZ and coiled-coil motif-containing protein isoform a [Mus musculus]" . . . . . 75.89 463 100.00 100.00 1.16e-48 . . . . 18205 1 36 no REF NP_001193086 . "golgi-associated PDZ and coiled-coil motif-containing protein [Bos taurus]" . . . . . 75.89 463 100.00 100.00 7.82e-49 . . . . 18205 1 37 no SP Q5RD32 . "RecName: Full=Golgi-associated PDZ and coiled-coil motif-containing protein" . . . . . 75.89 462 97.65 100.00 1.28e-47 . . . . 18205 1 38 no SP Q8BH60 . "RecName: Full=Golgi-associated PDZ and coiled-coil motif-containing protein; AltName: Full=PDZ protein interacting specifically" . . . . . 75.89 463 100.00 100.00 1.16e-48 . . . . 18205 1 39 no SP Q9HD26 . "RecName: Full=Golgi-associated PDZ and coiled-coil motif-containing protein; AltName: Full=CFTR-associated ligand; AltName: Ful" . . . . . 75.89 462 100.00 100.00 1.22e-48 . . . . 18205 1 40 no TPG DAA26316 . "TPA: golgi associated PDZ and coiled-coil motif containing isoform 1 [Bos taurus]" . . . . . 75.89 463 100.00 100.00 7.82e-49 . . . . 18205 1 41 no TPG DAA26317 . "TPA: golgi associated PDZ and coiled-coil motif containing isoform 2 [Bos taurus]" . . . . . 75.89 455 100.00 100.00 6.02e-49 . . . . 18205 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 . HIS . 18205 1 2 . HIS . 18205 1 3 . HIS . 18205 1 4 . HIS . 18205 1 5 . HIS . 18205 1 6 . HIS . 18205 1 7 . HIS . 18205 1 8 . HIS . 18205 1 9 . HIS . 18205 1 10 . HIS . 18205 1 11 . SER . 18205 1 12 . SER . 18205 1 13 . GLY . 18205 1 14 . HIS . 18205 1 15 . ILE . 18205 1 16 . GLU . 18205 1 17 . GLY . 18205 1 18 . ARG . 18205 1 19 . HIS . 18205 1 20 . MET . 18205 1 21 . GLU . 18205 1 22 . ASN . 18205 1 23 . LEU . 18205 1 24 . TYR . 18205 1 25 . PHE . 18205 1 26 . GLN . 18205 1 27 . GLY . 18205 1 28 . ILE . 18205 1 29 . ARG . 18205 1 30 . LYS . 18205 1 31 . VAL . 18205 1 32 . LEU . 18205 1 33 . LEU . 18205 1 34 . LEU . 18205 1 35 . LYS . 18205 1 36 . GLU . 18205 1 37 . ASP . 18205 1 38 . HIS . 18205 1 39 . GLU . 18205 1 40 . GLY . 18205 1 41 . LEU . 18205 1 42 . GLY . 18205 1 43 . ILE . 18205 1 44 . SER . 18205 1 45 . ILE . 18205 1 46 . THR . 18205 1 47 . GLY . 18205 1 48 . GLY . 18205 1 49 . LYS . 18205 1 50 . GLU . 18205 1 51 . HIS . 18205 1 52 . GLY . 18205 1 53 . VAL . 18205 1 54 . PRO . 18205 1 55 . ILE . 18205 1 56 . LEU . 18205 1 57 . ILE . 18205 1 58 . SER . 18205 1 59 . GLU . 18205 1 60 . ILE . 18205 1 61 . HIS . 18205 1 62 . PRO . 18205 1 63 . GLY . 18205 1 64 . GLN . 18205 1 65 . PRO . 18205 1 66 . ALA . 18205 1 67 . ASP . 18205 1 68 . ARG . 18205 1 69 . CYS . 18205 1 70 . GLY . 18205 1 71 . GLY . 18205 1 72 . LEU . 18205 1 73 . HIS . 18205 1 74 . VAL . 18205 1 75 . GLY . 18205 1 76 . ASP . 18205 1 77 . ALA . 18205 1 78 . ILE . 18205 1 79 . LEU . 18205 1 80 . ALA . 18205 1 81 . VAL . 18205 1 82 . ASN . 18205 1 83 . GLY . 18205 1 84 . VAL . 18205 1 85 . ASN . 18205 1 86 . LEU . 18205 1 87 . ARG . 18205 1 88 . ASP . 18205 1 89 . THR . 18205 1 90 . LYS . 18205 1 91 . HIS . 18205 1 92 . LYS . 18205 1 93 . GLU . 18205 1 94 . ALA . 18205 1 95 . VAL . 18205 1 96 . THR . 18205 1 97 . ILE . 18205 1 98 . LEU . 18205 1 99 . SER . 18205 1 100 . GLN . 18205 1 101 . GLN . 18205 1 102 . ARG . 18205 1 103 . GLY . 18205 1 104 . GLU . 18205 1 105 . ILE . 18205 1 106 . GLU . 18205 1 107 . PHE . 18205 1 108 . GLU . 18205 1 109 . VAL . 18205 1 110 . VAL . 18205 1 111 . TYR . 18205 1 112 . VAL . 18205 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 . HIS 1 1 18205 1 . HIS 2 2 18205 1 . HIS 3 3 18205 1 . HIS 4 4 18205 1 . HIS 5 5 18205 1 . HIS 6 6 18205 1 . HIS 7 7 18205 1 . HIS 8 8 18205 1 . HIS 9 9 18205 1 . HIS 10 10 18205 1 . SER 11 11 18205 1 . SER 12 12 18205 1 . GLY 13 13 18205 1 . HIS 14 14 18205 1 . ILE 15 15 18205 1 . GLU 16 16 18205 1 . GLY 17 17 18205 1 . ARG 18 18 18205 1 . HIS 19 19 18205 1 . MET 20 20 18205 1 . GLU 21 21 18205 1 . ASN 22 22 18205 1 . LEU 23 23 18205 1 . TYR 24 24 18205 1 . PHE 25 25 18205 1 . GLN 26 26 18205 1 . GLY 27 27 18205 1 . ILE 28 28 18205 1 . ARG 29 29 18205 1 . LYS 30 30 18205 1 . VAL 31 31 18205 1 . LEU 32 32 18205 1 . LEU 33 33 18205 1 . LEU 34 34 18205 1 . LYS 35 35 18205 1 . GLU 36 36 18205 1 . ASP 37 37 18205 1 . HIS 38 38 18205 1 . GLU 39 39 18205 1 . GLY 40 40 18205 1 . LEU 41 41 18205 1 . GLY 42 42 18205 1 . ILE 43 43 18205 1 . SER 44 44 18205 1 . ILE 45 45 18205 1 . THR 46 46 18205 1 . GLY 47 47 18205 1 . GLY 48 48 18205 1 . LYS 49 49 18205 1 . GLU 50 50 18205 1 . HIS 51 51 18205 1 . GLY 52 52 18205 1 . VAL 53 53 18205 1 . PRO 54 54 18205 1 . ILE 55 55 18205 1 . LEU 56 56 18205 1 . ILE 57 57 18205 1 . SER 58 58 18205 1 . GLU 59 59 18205 1 . ILE 60 60 18205 1 . HIS 61 61 18205 1 . PRO 62 62 18205 1 . GLY 63 63 18205 1 . GLN 64 64 18205 1 . PRO 65 65 18205 1 . ALA 66 66 18205 1 . ASP 67 67 18205 1 . ARG 68 68 18205 1 . CYS 69 69 18205 1 . GLY 70 70 18205 1 . GLY 71 71 18205 1 . LEU 72 72 18205 1 . HIS 73 73 18205 1 . VAL 74 74 18205 1 . GLY 75 75 18205 1 . ASP 76 76 18205 1 . ALA 77 77 18205 1 . ILE 78 78 18205 1 . LEU 79 79 18205 1 . ALA 80 80 18205 1 . VAL 81 81 18205 1 . ASN 82 82 18205 1 . GLY 83 83 18205 1 . VAL 84 84 18205 1 . ASN 85 85 18205 1 . LEU 86 86 18205 1 . ARG 87 87 18205 1 . ASP 88 88 18205 1 . THR 89 89 18205 1 . LYS 90 90 18205 1 . HIS 91 91 18205 1 . LYS 92 92 18205 1 . GLU 93 93 18205 1 . ALA 94 94 18205 1 . VAL 95 95 18205 1 . THR 96 96 18205 1 . ILE 97 97 18205 1 . LEU 98 98 18205 1 . SER 99 99 18205 1 . GLN 100 100 18205 1 . GLN 101 101 18205 1 . ARG 102 102 18205 1 . GLY 103 103 18205 1 . GLU 104 104 18205 1 . ILE 105 105 18205 1 . GLU 106 106 18205 1 . PHE 107 107 18205 1 . GLU 108 108 18205 1 . VAL 109 109 18205 1 . VAL 110 110 18205 1 . TYR 111 111 18205 1 . VAL 112 112 18205 1 stop_ save_ save_C-term_CFTR _Entity.Sf_category entity _Entity.Sf_framecode C-term_CFTR _Entity.Entry_ID 18205 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'C-terminus of the CFTR' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EEVQDTRL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'residues 1-8 represent the C-terminus of the CFTR protein (residues 1473-1480 in the full-length sequence)' _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 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 990.055 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P13569-1 . CFTR_HUMAN . . . . . . . . . . . . . . 18205 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 . GLU . 18205 2 2 . GLU . 18205 2 3 . VAL . 18205 2 4 . GLN . 18205 2 5 . ASP . 18205 2 6 . THR . 18205 2 7 . ARG . 18205 2 8 . LEU . 18205 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 . GLU 1 1 18205 2 . GLU 2 2 18205 2 . VAL 3 3 18205 2 . GLN 4 4 18205 2 . ASP 5 5 18205 2 . THR 6 6 18205 2 . ARG 7 7 18205 2 . LEU 8 8 18205 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18205 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PDZ-dom_CAL . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 18205 1 2 2 $C-term_CFTR . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 18205 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 18205 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PDZ-dom_CAL . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pHCALP5 . . . 18205 1 2 2 $C-term_CFTR . 'chemical synthesis' 'Escherichia coli' . . . Escherichia coli . . . . . . none . . . 18205 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18205 _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 'PDZ Domain of CAL' '[U-100% 13C; U-100% 15N]' . . 1 $PDZ-dom_CAL . . 1.0 . . mM . . . . 18205 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18205 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18205 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18205 _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 'ionic strength' 1.0 . M 18205 1 pH 6.8 . pH 18205 1 pressure 1 . atm 18205 1 temperature 310 . K 18205 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18205 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18205 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18205 1 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 18205 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18205 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 18205 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 18205 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18205 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18205 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 18205 _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 . . . . . . . . . 18205 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18205 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18205 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 18205 _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' . . . 18205 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 15 15 ILE CA C 13 54.341 0 . . . . . . 15 ILE CA . 18205 1 2 . 1 1 15 15 ILE CG2 C 13 21.121 0.233 . . . . . . 15 ILE CG2 . 18205 1 3 . 1 1 23 23 LEU CA C 13 54.335 0.266 . . . . . . 23 LEU CA . 18205 1 4 . 1 1 23 23 LEU CB C 13 39.737 0.029 . . . . . . 23 LEU CB . 18205 1 5 . 1 1 24 24 TYR CA C 13 56.46 0 . . . . . . 24 TYR CA . 18205 1 6 . 1 1 24 24 TYR N N 15 118.865 0.104 . . . . . . 24 TYR N . 18205 1 7 . 1 1 27 27 GLY CA C 13 42.867 0.091 . . . . . A 27 GLY CA . 18205 1 8 . 1 1 28 28 ILE CA C 13 60.071 0.248 . . . . . A 28 ILE CA . 18205 1 9 . 1 1 28 28 ILE CB C 13 36.21 0 . . . . . A 28 ILE CB . 18205 1 10 . 1 1 28 28 ILE CG2 C 13 16.043 0.121 . . . . . A 28 ILE CG2 . 18205 1 11 . 1 1 28 28 ILE CD1 C 13 11.688 0.039 . . . . . A 28 ILE CD1 . 18205 1 12 . 1 1 28 28 ILE N N 15 121.959 0.039 . . . . . A 28 ILE N . 18205 1 13 . 1 1 29 29 ARG CA C 13 52.419 0.201 . . . . . A 29 ARG CA . 18205 1 14 . 1 1 29 29 ARG CB C 13 29.075 0 . . . . . A 29 ARG CB . 18205 1 15 . 1 1 29 29 ARG N N 15 127.24 0.103 . . . . . A 29 ARG N . 18205 1 16 . 1 1 30 30 LYS CA C 13 52.616 0.097 . . . . . A 30 LYS CA . 18205 1 17 . 1 1 30 30 LYS CB C 13 31.532 0.067 . . . . . A 30 LYS CB . 18205 1 18 . 1 1 30 30 LYS CG C 13 24.25 0 . . . . . A 30 LYS CG . 18205 1 19 . 1 1 30 30 LYS CD C 13 27.252 0.225 . . . . . A 30 LYS CD . 18205 1 20 . 1 1 30 30 LYS CE C 13 40.048 0.069 . . . . . A 30 LYS CE . 18205 1 21 . 1 1 30 30 LYS N N 15 120.323 0.034 . . . . . A 30 LYS N . 18205 1 22 . 1 1 31 31 VAL CA C 13 58.956 0.046 . . . . . A 31 VAL CA . 18205 1 23 . 1 1 31 31 VAL CB C 13 34.058 0.102 . . . . . A 31 VAL CB . 18205 1 24 . 1 1 31 31 VAL N N 15 125.472 0.042 . . . . . A 31 VAL N . 18205 1 25 . 1 1 32 32 LEU CA C 13 51.517 0.089 . . . . . A 32 LEU CA . 18205 1 26 . 1 1 32 32 LEU CB C 13 41.46 0.028 . . . . . A 32 LEU CB . 18205 1 27 . 1 1 32 32 LEU CD1 C 13 22.194 0 . . . . . A 32 LEU CD1 . 18205 1 28 . 1 1 32 32 LEU CD2 C 13 22.194 0 . . . . . A 32 LEU CD2 . 18205 1 29 . 1 1 32 32 LEU N N 15 128.344 0.057 . . . . . A 32 LEU N . 18205 1 30 . 1 1 33 33 LEU CA C 13 52.288 0.167 . . . . . A 33 LEU CA . 18205 1 31 . 1 1 33 33 LEU CB C 13 43.19 0.079 . . . . . A 33 LEU CB . 18205 1 32 . 1 1 33 33 LEU CG C 13 23.924 0 . . . . . A 33 LEU CG . 18205 1 33 . 1 1 33 33 LEU CD1 C 13 24.142 0.007 . . . . . A 33 LEU CD1 . 18205 1 34 . 1 1 33 33 LEU CD2 C 13 24.071 0 . . . . . A 33 LEU CD2 . 18205 1 35 . 1 1 33 33 LEU N N 15 127.285 0.03 . . . . . A 33 LEU N . 18205 1 36 . 1 1 34 34 LEU CA C 13 51.585 0.062 . . . . . A 34 LEU CA . 18205 1 37 . 1 1 34 34 LEU CB C 13 41.323 0.108 . . . . . A 34 LEU CB . 18205 1 38 . 1 1 34 34 LEU CD1 C 13 22.333 0 . . . . . A 34 LEU CD1 . 18205 1 39 . 1 1 34 34 LEU CD2 C 13 22.333 0 . . . . . A 34 LEU CD2 . 18205 1 40 . 1 1 34 34 LEU N N 15 125.28 0.041 . . . . . A 34 LEU N . 18205 1 41 . 1 1 35 35 LYS CA C 13 52.071 0.084 . . . . . A 35 LYS CA . 18205 1 42 . 1 1 35 35 LYS CB C 13 33.892 0.125 . . . . . A 35 LYS CB . 18205 1 43 . 1 1 35 35 LYS CD C 13 27.128 0 . . . . . A 35 LYS CD . 18205 1 44 . 1 1 35 35 LYS CE C 13 39.892 0 . . . . . A 35 LYS CE . 18205 1 45 . 1 1 35 35 LYS N N 15 123.438 0.101 . . . . . A 35 LYS N . 18205 1 46 . 1 1 36 36 GLU CA C 13 53.582 0 . . . . . A 36 GLU CA . 18205 1 47 . 1 1 36 36 GLU N N 15 125.677 0.053 . . . . . A 36 GLU N . 18205 1 48 . 1 1 38 38 HIS CA C 13 53.922 0.124 . . . . . A 38 HIS CA . 18205 1 49 . 1 1 38 38 HIS CB C 13 28.061 0 . . . . . A 38 HIS CB . 18205 1 50 . 1 1 39 39 GLU CA C 13 52.726 0.063 . . . . . A 39 GLU CA . 18205 1 51 . 1 1 39 39 GLU CB C 13 30.445 0.04 . . . . . A 39 GLU CB . 18205 1 52 . 1 1 39 39 GLU N N 15 120.209 0.067 . . . . . A 39 GLU N . 18205 1 53 . 1 1 40 40 GLY CA C 13 41.51 0 . . . . . A 40 GLY CA . 18205 1 54 . 1 1 40 40 GLY N N 15 108.547 0.078 . . . . . A 40 GLY N . 18205 1 55 . 1 1 41 41 LEU CA C 13 55.039 0 . . . . . A 41 LEU CA . 18205 1 56 . 1 1 41 41 LEU CB C 13 41.972 0.03 . . . . . A 41 LEU CB . 18205 1 57 . 1 1 41 41 LEU CD1 C 13 23.268 0 . . . . . A 41 LEU CD1 . 18205 1 58 . 1 1 41 41 LEU CD2 C 13 24.509 0.04 . . . . . A 41 LEU CD2 . 18205 1 59 . 1 1 43 43 ILE CA C 13 56.373 0.134 . . . . . A 43 ILE CA . 18205 1 60 . 1 1 43 43 ILE CB C 13 40.222 0 . . . . . A 43 ILE CB . 18205 1 61 . 1 1 43 43 ILE CG2 C 13 16.358 0.102 . . . . . A 43 ILE CG2 . 18205 1 62 . 1 1 43 43 ILE CD1 C 13 11.2 0.122 . . . . . A 43 ILE CD1 . 18205 1 63 . 1 1 44 44 SER CA C 13 55.141 0.066 . . . . . A 44 SER CA . 18205 1 64 . 1 1 44 44 SER N N 15 117.527 0.087 . . . . . A 44 SER N . 18205 1 65 . 1 1 45 45 ILE CA C 13 56.487 0.06 . . . . . A 45 ILE CA . 18205 1 66 . 1 1 45 45 ILE CB C 13 40.757 0.031 . . . . . A 45 ILE CB . 18205 1 67 . 1 1 45 45 ILE CG2 C 13 17.02 0 . . . . . A 45 ILE CG2 . 18205 1 68 . 1 1 45 45 ILE CD1 C 13 12.419 0.313 . . . . . A 45 ILE CD1 . 18205 1 69 . 1 1 45 45 ILE N N 15 116.121 0.026 . . . . . A 45 ILE N . 18205 1 70 . 1 1 46 46 THR CA C 13 56.999 0.093 . . . . . A 46 THR CA . 18205 1 71 . 1 1 46 46 THR CB C 13 69.003 0.266 . . . . . A 46 THR CB . 18205 1 72 . 1 1 46 46 THR CG2 C 13 17.593 0 . . . . . A 46 THR CG2 . 18205 1 73 . 1 1 46 46 THR N N 15 115.974 0.007 . . . . . A 46 THR N . 18205 1 74 . 1 1 47 47 GLY CA C 13 42.89 0.093 . . . . . A 47 GLY CA . 18205 1 75 . 1 1 47 47 GLY N N 15 107.491 0.073 . . . . . A 47 GLY N . 18205 1 76 . 1 1 48 48 GLY CA C 13 41.819 0.06 . . . . . A 48 GLY CA . 18205 1 77 . 1 1 48 48 GLY N N 15 106.552 0.052 . . . . . A 48 GLY N . 18205 1 78 . 1 1 49 49 LYS CA C 13 57.163 0.073 . . . . . A 49 LYS CA . 18205 1 79 . 1 1 49 49 LYS CB C 13 31.166 0.187 . . . . . A 49 LYS CB . 18205 1 80 . 1 1 49 49 LYS CE C 13 40.005 0 . . . . . A 49 LYS CE . 18205 1 81 . 1 1 49 49 LYS N N 15 120.57 0.082 . . . . . A 49 LYS N . 18205 1 82 . 1 1 50 50 GLU CA C 13 56.742 0.221 . . . . . A 50 GLU CA . 18205 1 83 . 1 1 50 50 GLU CB C 13 25.707 0.108 . . . . . A 50 GLU CB . 18205 1 84 . 1 1 51 51 HIS CA C 13 53.198 0.089 . . . . . A 51 HIS CA . 18205 1 85 . 1 1 51 51 HIS CB C 13 30.349 0 . . . . . A 51 HIS CB . 18205 1 86 . 1 1 51 51 HIS N N 15 118.188 0.033 . . . . . A 51 HIS N . 18205 1 87 . 1 1 52 52 GLY CA C 13 43.849 0.066 . . . . . A 52 GLY CA . 18205 1 88 . 1 1 52 52 GLY N N 15 107.553 0.077 . . . . . A 52 GLY N . 18205 1 89 . 1 1 53 53 VAL CA C 13 56.056 0.116 . . . . . A 53 VAL CA . 18205 1 90 . 1 1 53 53 VAL CB C 13 32.061 0 . . . . . A 53 VAL CB . 18205 1 91 . 1 1 53 53 VAL CG1 C 13 17.2 0 . . . . . A 53 VAL CG1 . 18205 1 92 . 1 1 53 53 VAL CG2 C 13 19.719 0 . . . . . A 53 VAL CG2 . 18205 1 93 . 1 1 53 53 VAL N N 15 112.183 0.046 . . . . . A 53 VAL N . 18205 1 94 . 1 1 54 54 PRO CA C 13 59.991 0.023 . . . . . A 54 PRO CA . 18205 1 95 . 1 1 54 54 PRO CB C 13 30.505 0 . . . . . A 54 PRO CB . 18205 1 96 . 1 1 54 54 PRO CD C 13 48.685 0.103 . . . . . A 54 PRO CD . 18205 1 97 . 1 1 55 55 ILE CA C 13 56.84 0.081 . . . . . A 55 ILE CA . 18205 1 98 . 1 1 55 55 ILE CB C 13 32.341 0.186 . . . . . A 55 ILE CB . 18205 1 99 . 1 1 55 55 ILE CG2 C 13 16.793 0.03 . . . . . A 55 ILE CG2 . 18205 1 100 . 1 1 55 55 ILE CD1 C 13 7.101 0.064 . . . . . A 55 ILE CD1 . 18205 1 101 . 1 1 55 55 ILE N N 15 118.06 0.069 . . . . . A 55 ILE N . 18205 1 102 . 1 1 56 56 LEU CA C 13 50.633 0.164 . . . . . A 56 LEU CA . 18205 1 103 . 1 1 56 56 LEU CB C 13 43.818 0.078 . . . . . A 56 LEU CB . 18205 1 104 . 1 1 56 56 LEU CD1 C 13 22.055 0.038 . . . . . A 56 LEU CD1 . 18205 1 105 . 1 1 56 56 LEU CD2 C 13 23.709 0.034 . . . . . A 56 LEU CD2 . 18205 1 106 . 1 1 56 56 LEU N N 15 128.674 0.051 . . . . . A 56 LEU N . 18205 1 107 . 1 1 57 57 ILE CA C 13 60.895 0.061 . . . . . A 57 ILE CA . 18205 1 108 . 1 1 57 57 ILE CB C 13 34.806 0.012 . . . . . A 57 ILE CB . 18205 1 109 . 1 1 57 57 ILE CG2 C 13 16.002 0.009 . . . . . A 57 ILE CG2 . 18205 1 110 . 1 1 57 57 ILE CD1 C 13 11.871 0.002 . . . . . A 57 ILE CD1 . 18205 1 111 . 1 1 57 57 ILE N N 15 119.781 0.061 . . . . . A 57 ILE N . 18205 1 112 . 1 1 58 58 SER CA C 13 56.128 0.089 . . . . . A 58 SER CA . 18205 1 113 . 1 1 58 58 SER CB C 13 62.471 0.042 . . . . . A 58 SER CB . 18205 1 114 . 1 1 58 58 SER N N 15 125.216 0.092 . . . . . A 58 SER N . 18205 1 115 . 1 1 59 59 GLU CA C 13 54.405 0.194 . . . . . A 59 GLU CA . 18205 1 116 . 1 1 59 59 GLU CB C 13 32.308 0.102 . . . . . A 59 GLU CB . 18205 1 117 . 1 1 59 59 GLU CG C 13 34.14 0 . . . . . A 59 GLU CG . 18205 1 118 . 1 1 59 59 GLU N N 15 119.507 0.144 . . . . . A 59 GLU N . 18205 1 119 . 1 1 60 60 ILE CA C 13 56.995 0.054 . . . . . A 60 ILE CA . 18205 1 120 . 1 1 60 60 ILE CB C 13 36.345 0.01 . . . . . A 60 ILE CB . 18205 1 121 . 1 1 60 60 ILE CG2 C 13 15.058 0 . . . . . A 60 ILE CG2 . 18205 1 122 . 1 1 60 60 ILE CD1 C 13 10.645 0.082 . . . . . A 60 ILE CD1 . 18205 1 123 . 1 1 60 60 ILE N N 15 123.253 0.079 . . . . . A 60 ILE N . 18205 1 124 . 1 1 61 61 HIS CA C 13 51.619 0.001 . . . . . A 61 HIS CA . 18205 1 125 . 1 1 61 61 HIS CB C 13 28.154 0 . . . . . A 61 HIS CB . 18205 1 126 . 1 1 61 61 HIS N N 15 127.96 0.059 . . . . . A 61 HIS N . 18205 1 127 . 1 1 62 62 PRO CA C 13 61.825 0.112 . . . . . A 62 PRO CA . 18205 1 128 . 1 1 62 62 PRO CB C 13 29.757 0.013 . . . . . A 62 PRO CB . 18205 1 129 . 1 1 62 62 PRO CG C 13 25.68 0 . . . . . A 62 PRO CG . 18205 1 130 . 1 1 62 62 PRO CD C 13 49.523 0 . . . . . A 62 PRO CD . 18205 1 131 . 1 1 63 63 GLY CA C 13 43.396 0.123 . . . . . A 63 GLY CA . 18205 1 132 . 1 1 63 63 GLY N N 15 113 0.046 . . . . . A 63 GLY N . 18205 1 133 . 1 1 64 64 GLN CA C 13 53.359 0.109 . . . . . A 64 GLN CA . 18205 1 134 . 1 1 64 64 GLN N N 15 120.18 0.04 . . . . . A 64 GLN N . 18205 1 135 . 1 1 64 64 GLN NE2 N 15 112.379 0 . . . . . A 64 GLN NE2 . 18205 1 136 . 1 1 65 65 PRO CA C 13 66.193 0.127 . . . . . A 65 PRO CA . 18205 1 137 . 1 1 65 65 PRO CB C 13 29.663 0.098 . . . . . A 65 PRO CB . 18205 1 138 . 1 1 66 66 ALA CA C 13 53 0.321 . . . . . A 66 ALA CA . 18205 1 139 . 1 1 66 66 ALA CB C 13 16.724 0.054 . . . . . A 66 ALA CB . 18205 1 140 . 1 1 66 66 ALA N N 15 118.252 0.081 . . . . . A 66 ALA N . 18205 1 141 . 1 1 67 67 ASP CA C 13 54.295 0.189 . . . . . A 67 ASP CA . 18205 1 142 . 1 1 67 67 ASP CB C 13 40.741 0.129 . . . . . A 67 ASP CB . 18205 1 143 . 1 1 67 67 ASP N N 15 122.174 0.04 . . . . . A 67 ASP N . 18205 1 144 . 1 1 68 68 ARG CA C 13 57.101 0.034 . . . . . A 68 ARG CA . 18205 1 145 . 1 1 68 68 ARG CB C 13 28.636 0.241 . . . . . A 68 ARG CB . 18205 1 146 . 1 1 68 68 ARG N N 15 114.787 0.059 . . . . . A 68 ARG N . 18205 1 147 . 1 1 69 69 CYS CA C 13 57.52 0.088 . . . . . A 69 CYS CA . 18205 1 148 . 1 1 69 69 CYS CB C 13 25.385 0 . . . . . A 69 CYS CB . 18205 1 149 . 1 1 69 69 CYS N N 15 113.352 0.058 . . . . . A 69 CYS N . 18205 1 150 . 1 1 70 70 GLY CA C 13 44.152 0.141 . . . . . A 70 GLY CA . 18205 1 151 . 1 1 70 70 GLY N N 15 108.658 0.062 . . . . . A 70 GLY N . 18205 1 152 . 1 1 71 71 GLY CA C 13 42.611 0.037 . . . . . A 71 GLY CA . 18205 1 153 . 1 1 71 71 GLY N N 15 105.7 0.047 . . . . . A 71 GLY N . 18205 1 154 . 1 1 72 72 LEU CA C 13 50.572 0.125 . . . . . A 72 LEU CA . 18205 1 155 . 1 1 72 72 LEU CB C 13 43.132 0.134 . . . . . A 72 LEU CB . 18205 1 156 . 1 1 72 72 LEU CD1 C 13 21.993 0 . . . . . A 72 LEU CD1 . 18205 1 157 . 1 1 72 72 LEU CD2 C 13 23.339 0.146 . . . . . A 72 LEU CD2 . 18205 1 158 . 1 1 72 72 LEU N N 15 118.948 0.133 . . . . . A 72 LEU N . 18205 1 159 . 1 1 73 73 HIS CA C 13 52.157 0.035 . . . . . A 73 HIS CA . 18205 1 160 . 1 1 73 73 HIS CB C 13 30.667 0.038 . . . . . A 73 HIS CB . 18205 1 161 . 1 1 73 73 HIS N N 15 120.035 0.041 . . . . . A 73 HIS N . 18205 1 162 . 1 1 74 74 VAL CA C 13 63.204 0.075 . . . . . A 74 VAL CA . 18205 1 163 . 1 1 74 74 VAL CB C 13 28.886 0.052 . . . . . A 74 VAL CB . 18205 1 164 . 1 1 74 74 VAL CG1 C 13 20.741 0 . . . . . A 74 VAL CG1 . 18205 1 165 . 1 1 74 74 VAL CG2 C 13 18.977 0 . . . . . A 74 VAL CG2 . 18205 1 166 . 1 1 74 74 VAL N N 15 121.892 0.021 . . . . . A 74 VAL N . 18205 1 167 . 1 1 75 75 GLY CA C 13 42.4 0.14 . . . . . A 75 GLY CA . 18205 1 168 . 1 1 75 75 GLY N N 15 116.308 0.009 . . . . . A 75 GLY N . 18205 1 169 . 1 1 76 76 ASP CA C 13 53.443 0.023 . . . . . A 76 ASP CA . 18205 1 170 . 1 1 76 76 ASP CB C 13 39.744 0.071 . . . . . A 76 ASP CB . 18205 1 171 . 1 1 76 76 ASP N N 15 119.933 0.081 . . . . . A 76 ASP N . 18205 1 172 . 1 1 77 77 ALA CA C 13 47.525 0.022 . . . . . A 77 ALA CA . 18205 1 173 . 1 1 77 77 ALA CB C 13 17.679 0 . . . . . A 77 ALA CB . 18205 1 174 . 1 1 77 77 ALA N N 15 122.682 0.165 . . . . . A 77 ALA N . 18205 1 175 . 1 1 78 78 ILE CA C 13 58.888 0.049 . . . . . A 78 ILE CA . 18205 1 176 . 1 1 78 78 ILE CB C 13 35.712 0.163 . . . . . A 78 ILE CB . 18205 1 177 . 1 1 78 78 ILE CG2 C 13 17.872 0 . . . . . A 78 ILE CG2 . 18205 1 178 . 1 1 78 78 ILE CD1 C 13 13.519 0.166 . . . . . A 78 ILE CD1 . 18205 1 179 . 1 1 78 78 ILE N N 15 119.564 0.081 . . . . . A 78 ILE N . 18205 1 180 . 1 1 79 79 LEU CA C 13 53.417 0.08 . . . . . A 79 LEU CA . 18205 1 181 . 1 1 79 79 LEU CB C 13 39.43 0.062 . . . . . A 79 LEU CB . 18205 1 182 . 1 1 79 79 LEU N N 15 126.215 0.134 . . . . . A 79 LEU N . 18205 1 183 . 1 1 80 80 ALA CA C 13 49.619 0.088 . . . . . A 80 ALA CA . 18205 1 184 . 1 1 80 80 ALA CB C 13 20.198 0.062 . . . . . A 80 ALA CB . 18205 1 185 . 1 1 80 80 ALA N N 15 116.961 0.068 . . . . . A 80 ALA N . 18205 1 186 . 1 1 81 81 VAL CA C 13 56.15 0.077 . . . . . A 81 VAL CA . 18205 1 187 . 1 1 81 81 VAL CB C 13 32.135 0.018 . . . . . A 81 VAL CB . 18205 1 188 . 1 1 81 81 VAL CG1 C 13 20.165 0.01 . . . . . A 81 VAL CG1 . 18205 1 189 . 1 1 81 81 VAL CG2 C 13 18.052 0 . . . . . A 81 VAL CG2 . 18205 1 190 . 1 1 81 81 VAL N N 15 115.533 0.028 . . . . . A 81 VAL N . 18205 1 191 . 1 1 82 82 ASN CA C 13 51.274 0.083 . . . . . A 82 ASN CA . 18205 1 192 . 1 1 82 82 ASN CB C 13 35.078 0 . . . . . A 82 ASN CB . 18205 1 193 . 1 1 82 82 ASN N N 15 126.719 0.04 . . . . . A 82 ASN N . 18205 1 194 . 1 1 83 83 GLY CA C 13 43.097 0.039 . . . . . A 83 GLY CA . 18205 1 195 . 1 1 83 83 GLY N N 15 102.614 0.074 . . . . . A 83 GLY N . 18205 1 196 . 1 1 84 84 VAL CA C 13 60.305 0.139 . . . . . A 84 VAL CA . 18205 1 197 . 1 1 84 84 VAL CB C 13 28.838 0.073 . . . . . A 84 VAL CB . 18205 1 198 . 1 1 84 84 VAL N N 15 124.896 0.041 . . . . . A 84 VAL N . 18205 1 199 . 1 1 85 85 ASN CA C 13 51.954 0.046 . . . . . A 85 ASN CA . 18205 1 200 . 1 1 85 85 ASN CB C 13 36.594 0.064 . . . . . A 85 ASN CB . 18205 1 201 . 1 1 85 85 ASN N N 15 125.676 0.064 . . . . . A 85 ASN N . 18205 1 202 . 1 1 86 86 LEU CA C 13 51.655 0.065 . . . . . A 86 LEU CA . 18205 1 203 . 1 1 86 86 LEU CB C 13 41.02 0.108 . . . . . A 86 LEU CB . 18205 1 204 . 1 1 86 86 LEU CD1 C 13 23.902 0.044 . . . . . A 86 LEU CD1 . 18205 1 205 . 1 1 86 86 LEU N N 15 126.803 0.124 . . . . . A 86 LEU N . 18205 1 206 . 1 1 87 87 ARG CA C 13 56.596 0.038 . . . . . A 87 ARG CA . 18205 1 207 . 1 1 87 87 ARG N N 15 122.878 0.085 . . . . . A 87 ARG N . 18205 1 208 . 1 1 88 88 ASP CA C 13 51.537 0.087 . . . . . A 88 ASP CA . 18205 1 209 . 1 1 88 88 ASP CB C 13 39.076 0 . . . . . A 88 ASP CB . 18205 1 210 . 1 1 88 88 ASP N N 15 117.719 0 . . . . . A 88 ASP N . 18205 1 211 . 1 1 89 89 THR CA C 13 59.675 0.062 . . . . . A 89 THR CA . 18205 1 212 . 1 1 89 89 THR CB C 13 68.534 0 . . . . . A 89 THR CB . 18205 1 213 . 1 1 89 89 THR CG2 C 13 20.513 0 . . . . . A 89 THR CG2 . 18205 1 214 . 1 1 89 89 THR N N 15 110.895 0.093 . . . . . A 89 THR N . 18205 1 215 . 1 1 90 90 LYS CA C 13 54.57 0.086 . . . . . A 90 LYS CA . 18205 1 216 . 1 1 90 90 LYS CD C 13 27.124 0 . . . . . A 90 LYS CD . 18205 1 217 . 1 1 90 90 LYS N N 15 124.873 0.084 . . . . . A 90 LYS N . 18205 1 218 . 1 1 91 91 HIS CA C 13 60.761 0.1 . . . . . A 91 HIS CA . 18205 1 219 . 1 1 91 91 HIS CB C 13 28.36 0.028 . . . . . A 91 HIS CB . 18205 1 220 . 1 1 91 91 HIS N N 15 124.719 0.029 . . . . . A 91 HIS N . 18205 1 221 . 1 1 92 92 LYS CA C 13 57.157 0.026 . . . . . A 92 LYS CA . 18205 1 222 . 1 1 92 92 LYS CB C 13 29.783 0.13 . . . . . A 92 LYS CB . 18205 1 223 . 1 1 92 92 LYS CD C 13 26.983 0.108 . . . . . A 92 LYS CD . 18205 1 224 . 1 1 92 92 LYS CE C 13 39.876 0.081 . . . . . A 92 LYS CE . 18205 1 225 . 1 1 92 92 LYS N N 15 115.079 0.171 . . . . . A 92 LYS N . 18205 1 226 . 1 1 93 93 GLU CA C 13 56.419 0.018 . . . . . A 93 GLU CA . 18205 1 227 . 1 1 93 93 GLU CB C 13 27.474 0 . . . . . A 93 GLU CB . 18205 1 228 . 1 1 93 93 GLU N N 15 118.333 0.019 . . . . . A 93 GLU N . 18205 1 229 . 1 1 94 94 ALA CA C 13 53.239 0.169 . . . . . A 94 ALA CA . 18205 1 230 . 1 1 94 94 ALA CB C 13 16.104 0 . . . . . A 94 ALA CB . 18205 1 231 . 1 1 94 94 ALA N N 15 122.048 0.103 . . . . . A 94 ALA N . 18205 1 232 . 1 1 95 95 VAL CA C 13 64.981 0.101 . . . . . A 95 VAL CA . 18205 1 233 . 1 1 95 95 VAL CB C 13 29.339 0.021 . . . . . A 95 VAL CB . 18205 1 234 . 1 1 95 95 VAL CG1 C 13 18.972 0 . . . . . A 95 VAL CG1 . 18205 1 235 . 1 1 95 95 VAL CG2 C 13 21.112 0.149 . . . . . A 95 VAL CG2 . 18205 1 236 . 1 1 95 95 VAL N N 15 117.243 0.073 . . . . . A 95 VAL N . 18205 1 237 . 1 1 96 96 THR CA C 13 64.797 0.055 . . . . . A 96 THR CA . 18205 1 238 . 1 1 96 96 THR CB C 13 66.627 0.337 . . . . . A 96 THR CB . 18205 1 239 . 1 1 96 96 THR CG2 C 13 19.534 0 . . . . . A 96 THR CG2 . 18205 1 240 . 1 1 96 96 THR N N 15 117.301 0.118 . . . . . A 96 THR N . 18205 1 241 . 1 1 97 97 ILE CA C 13 63.24 0.027 . . . . . A 97 ILE CA . 18205 1 242 . 1 1 97 97 ILE CB C 13 36.45 0 . . . . . A 97 ILE CB . 18205 1 243 . 1 1 97 97 ILE CG2 C 13 15.357 0.074 . . . . . A 97 ILE CG2 . 18205 1 244 . 1 1 97 97 ILE CD1 C 13 10.85 0.287 . . . . . A 97 ILE CD1 . 18205 1 245 . 1 1 97 97 ILE N N 15 122.42 0.103 . . . . . A 97 ILE N . 18205 1 246 . 1 1 98 98 LEU CA C 13 56.789 0.032 . . . . . A 98 LEU CA . 18205 1 247 . 1 1 98 98 LEU CB C 13 39.013 0.064 . . . . . A 98 LEU CB . 18205 1 248 . 1 1 98 98 LEU CD1 C 13 23.874 0.026 . . . . . A 98 LEU CD1 . 18205 1 249 . 1 1 98 98 LEU CD2 C 13 23.874 0.026 . . . . . A 98 LEU CD2 . 18205 1 250 . 1 1 98 98 LEU N N 15 120.107 0.061 . . . . . A 98 LEU N . 18205 1 251 . 1 1 99 99 SER CA C 13 58.819 0.093 . . . . . A 99 SER CA . 18205 1 252 . 1 1 99 99 SER CB C 13 61.198 0 . . . . . A 99 SER CB . 18205 1 253 . 1 1 99 99 SER N N 15 112.88 0.067 . . . . . A 99 SER N . 18205 1 254 . 1 1 100 100 GLN CA C 13 53.348 0.127 . . . . . A 100 GLN CA . 18205 1 255 . 1 1 100 100 GLN CB C 13 27.032 0.044 . . . . . A 100 GLN CB . 18205 1 256 . 1 1 100 100 GLN N N 15 117.981 0.066 . . . . . A 100 GLN N . 18205 1 257 . 1 1 101 101 GLN CA C 13 52.015 0.218 . . . . . A 101 GLN CA . 18205 1 258 . 1 1 101 101 GLN CB C 13 25.793 0 . . . . . A 101 GLN CB . 18205 1 259 . 1 1 101 101 GLN N N 15 115.893 0.066 . . . . . A 101 GLN N . 18205 1 260 . 1 1 101 101 GLN NE2 N 15 114.393 0.026 . . . . . A 101 GLN NE2 . 18205 1 261 . 1 1 102 102 ARG CA C 13 52.901 0.041 . . . . . A 102 ARG CA . 18205 1 262 . 1 1 102 102 ARG CB C 13 31.633 0.043 . . . . . A 102 ARG CB . 18205 1 263 . 1 1 102 102 ARG N N 15 121.538 0.095 . . . . . A 102 ARG N . 18205 1 264 . 1 1 103 103 GLY CA C 13 44.295 0.013 . . . . . A 103 GLY CA . 18205 1 265 . 1 1 103 103 GLY N N 15 109.723 0.026 . . . . . A 103 GLY N . 18205 1 266 . 1 1 104 104 GLU CA C 13 53.839 0.053 . . . . . A 104 GLU CA . 18205 1 267 . 1 1 104 104 GLU CB C 13 27.639 0 . . . . . A 104 GLU CB . 18205 1 268 . 1 1 104 104 GLU N N 15 125.678 0.08 . . . . . A 104 GLU N . 18205 1 269 . 1 1 105 105 ILE CA C 13 58.409 0.08 . . . . . A 105 ILE CA . 18205 1 270 . 1 1 105 105 ILE CB C 13 38.443 0.054 . . . . . A 105 ILE CB . 18205 1 271 . 1 1 105 105 ILE CG1 C 13 22.3 0 . . . . . A 105 ILE CG1 . 18205 1 272 . 1 1 105 105 ILE CG2 C 13 17.25 0.13 . . . . . A 105 ILE CG2 . 18205 1 273 . 1 1 105 105 ILE CD1 C 13 11.5 0 . . . . . A 105 ILE CD1 . 18205 1 274 . 1 1 105 105 ILE N N 15 128.616 0.151 . . . . . A 105 ILE N . 18205 1 275 . 1 1 106 106 GLU CA C 13 52.656 0.052 . . . . . A 106 GLU CA . 18205 1 276 . 1 1 106 106 GLU CB C 13 30.054 0.005 . . . . . A 106 GLU CB . 18205 1 277 . 1 1 106 106 GLU N N 15 126.992 0.136 . . . . . A 106 GLU N . 18205 1 278 . 1 1 107 107 PHE CA C 13 54.576 0.142 . . . . . A 107 PHE CA . 18205 1 279 . 1 1 107 107 PHE CB C 13 40.088 0.093 . . . . . A 107 PHE CB . 18205 1 280 . 1 1 107 107 PHE N N 15 127.766 0.057 . . . . . A 107 PHE N . 18205 1 281 . 1 1 108 108 GLU CA C 13 53.586 0.06 . . . . . A 108 GLU CA . 18205 1 282 . 1 1 108 108 GLU CB C 13 29.43 0 . . . . . A 108 GLU CB . 18205 1 283 . 1 1 108 108 GLU N N 15 122.925 0.066 . . . . . A 108 GLU N . 18205 1 284 . 1 1 109 109 VAL CA C 13 55.905 0.039 . . . . . A 109 VAL CA . 18205 1 285 . 1 1 109 109 VAL CB C 13 34.864 0.016 . . . . . A 109 VAL CB . 18205 1 286 . 1 1 109 109 VAL CG1 C 13 16.216 0.192 . . . . . A 109 VAL CG1 . 18205 1 287 . 1 1 109 109 VAL CG2 C 13 20.677 0 . . . . . A 109 VAL CG2 . 18205 1 288 . 1 1 109 109 VAL N N 15 117.483 0.051 . . . . . A 109 VAL N . 18205 1 289 . 1 1 110 110 VAL CA C 13 57.952 0.059 . . . . . A 110 VAL CA . 18205 1 290 . 1 1 110 110 VAL CB C 13 33.326 0.125 . . . . . A 110 VAL CB . 18205 1 291 . 1 1 110 110 VAL CG1 C 13 17.816 0.074 . . . . . A 110 VAL CG1 . 18205 1 292 . 1 1 110 110 VAL CG2 C 13 19.123 0 . . . . . A 110 VAL CG2 . 18205 1 293 . 1 1 110 110 VAL N N 15 116.769 0.019 . . . . . A 110 VAL N . 18205 1 294 . 1 1 111 111 TYR CA C 13 56.831 0.098 . . . . . A 111 TYR CA . 18205 1 295 . 1 1 111 111 TYR CB C 13 36.472 0 . . . . . A 111 TYR CB . 18205 1 296 . 1 1 111 111 TYR N N 15 129.843 0.067 . . . . . A 111 TYR N . 18205 1 297 . 1 1 112 112 VAL CA C 13 61.759 0.001 . . . . . A 112 VAL CA . 18205 1 298 . 1 1 112 112 VAL CB C 13 30.848 0.103 . . . . . A 112 VAL CB . 18205 1 299 . 1 1 112 112 VAL CG1 C 13 19.565 0 . . . . . A 112 VAL CG1 . 18205 1 300 . 1 1 112 112 VAL CG2 C 13 20.181 0 . . . . . A 112 VAL CG2 . 18205 1 301 . 1 1 112 112 VAL N N 15 128.619 0.049 . . . . . A 112 VAL N . 18205 1 stop_ save_