data_6789 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6789 _Entry.Title ; Backbone 1H- and 15N-amide chemical shifts of apo-, (Ca2+)1- and (Ca2+)2-Eq04Q TR2C of bovine calmodulin, at 301K and pH 6.0. ; _Entry.Type macromolecule _Entry.Version_type new _Entry.Submission_date 2005-08-24 _Entry.Accession_date 2005-08-24 _Entry.Last_release_date 2013-02-15 _Entry.Original_release_date 2013-02-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Johan Evenas . . . 6789 2 Anders Malmendal . . . 6789 3 Eva Thulin . . . 6789 4 Goran Carlstrom . . . 6789 5 Sture Forsen . . . 6789 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6789 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 71 6789 '1H chemical shifts' 71 6789 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 1 . . 2013-02-15 2005-08-24 original author . 6789 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 7016 'Complex with 1 Ca ion' 6789 BMRB 7017 'Complex with 2 Ca ion' 6789 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6789 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9753463 _Citation.Full_citation . _Citation.Title 'Ca2+ binding and conformational changes in a calmodulin domain.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 37 _Citation.Journal_issue 39 _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 13744 _Citation.Page_last 13754 _Citation.Year 1998 _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 Johan Evenas . . . 6789 1 2 Anders Malmendal . . . 6789 1 3 Eva Thulin . . . 6789 1 4 Goran Carlstrom . . . 6789 1 5 Sture Forsen . . . 6789 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6789 _Assembly.ID 1 _Assembly.Name 'E104Q TR2C' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state unkown _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'E104Q mutant of C terminal domian of bovine calmodulin' _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 'E104Q TR2C' 1 $TR2C . . yes native no no . . . 6789 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TR2C _Entity.Sf_category entity _Entity.Sf_framecode TR2C _Entity.Entry_ID 6789 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TR2C _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKDTDSEEEIREAFRVFDKD GNGYISAAELRHVMTNLGEK LTDEEVDEMIREADIDGDGQ VNYEQFVQMMTAK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 73 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unkown _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 11440 . entity . . . . . 97.26 72 97.18 98.59 1.05e-40 . . . . 6789 1 2 no BMRB 16994 . cCaMF92E . . . . . 100.00 94 97.26 98.63 6.70e-42 . . . . 6789 1 3 no BMRB 17881 . isolcated_c_domain_of_calmodulin . . . . . 97.26 71 98.59 100.00 1.19e-41 . . . . 6789 1 4 no BMRB 17981 . isolcated_c_domain_of_calmodulin . . . . . 97.26 71 98.59 100.00 1.19e-41 . . . . 6789 1 5 no BMRB 17982 . isolcated_c_domain_of_calmodulin . . . . . 97.26 71 98.59 100.00 1.19e-41 . . . . 6789 1 6 no BMRB 17983 . isolcated_c_domain_of_calmodulin . . . . . 97.26 71 98.59 100.00 1.19e-41 . . . . 6789 1 7 no BMRB 18084 . "Calmodulin C-Lobe" . . . . . 91.78 67 98.51 100.00 1.06e-38 . . . . 6789 1 8 no BMRB 18323 . entity . . . . . 97.26 71 98.59 100.00 1.19e-41 . . . . 6789 1 9 no BMRB 19376 . "Calmodulin, C-terminal domain" . . . . . 100.00 75 97.26 98.63 2.32e-42 . . . . 6789 1 10 no BMRB 25344 . CaM_E140Q_Tr2C . . . . . 100.00 73 100.00 100.00 7.44e-44 . . . . 6789 1 11 no BMRB 7016 . TR2C . . . . . 100.00 73 100.00 100.00 7.44e-44 . . . . 6789 1 12 no BMRB 7017 . TR2C . . . . . 100.00 73 100.00 100.00 7.44e-44 . . . . 6789 1 13 no BMRB 7190 . Calmodulin_sites_2_and_3 . . . . . 52.05 68 100.00 100.00 1.37e-17 . . . . 6789 1 14 no PDB 1CMF . "Nmr Solution Structure Of Apo Calmodulin Carboxy-Terminal Domain" . . . . . 100.00 73 98.63 100.00 3.57e-43 . . . . 6789 1 15 no PDB 1CMG . "Nmr Solution Structure Of Calcium-Loaded Calmodulin Carboxy- Terminal Domain" . . . . . 100.00 73 98.63 100.00 3.57e-43 . . . . 6789 1 16 no PDB 1F71 . "Refined Solution Structure Of Calmodulin C-Terminal Domain" . . . . . 91.78 67 98.51 100.00 1.06e-38 . . . . 6789 1 17 no PDB 1FW4 . "Crystal Structure Of E. Coli Fragment Tr2c From Calmodulin To 1.7 A Resolution" . . . . . 97.26 71 98.59 100.00 1.19e-41 . . . . 6789 1 18 no PDB 1J7P . "Solution Structure Of Calcium Calmodulin C-Terminal Domain" . . . . . 91.78 67 98.51 100.00 1.06e-38 . . . . 6789 1 19 no PDB 1YRT . "Crystal Structure Analysis Of The Adenylyl Cyclaes Catalytic Domain Of Adenylyl Cyclase Toxin Of Bordetella Pertussis In Presen" . . . . . 100.00 74 98.63 100.00 2.79e-43 . . . . 6789 1 20 no PDB 1YRU . "Crystal Structure Analysis Of The Adenylyl Cyclaes Catalytic Domain Of Adenylyl Cyclase Toxin Of Bordetella Pertussis In Presen" . . . . . 100.00 74 98.63 100.00 2.79e-43 . . . . 6789 1 21 no PDB 1ZOT . "Crystal Structure Analysis Of The CyaaC-Cam With Pmeapp" . . . . . 94.52 69 98.55 100.00 2.91e-40 . . . . 6789 1 22 no PDB 2COL . "Crystal Structure Analysis Of CyaaC-Cam With Pyrophosphate" . . . . . 91.78 67 98.51 100.00 1.05e-38 . . . . 6789 1 23 no PDB 2HF5 . "The Structure And Function Of A Novel Two-Site Calcium- Binding Fragment Of Calmodulin" . . . . . 52.05 68 100.00 100.00 1.37e-17 . . . . 6789 1 24 no PDB 2K3S . "Haddock-Derived Structure Of The Ch-Domain Of The Smoothelin-Like 1 Complexed With The C-Domain Of Apocalmodulin" . . . . . 91.78 67 98.51 100.00 1.06e-38 . . . . 6789 1 25 no PDB 2KUH . "Halothane Binds To Druggable Sites In Calcium-calmodulin: Solution Structure Of Halothane-cam C-terminal Domain" . . . . . 91.78 67 98.51 100.00 1.06e-38 . . . . 6789 1 26 no PDB 2KZ2 . "Calmodulin, C-terminal Domain, F92e Mutant" . . . . . 100.00 94 97.26 98.63 6.70e-42 . . . . 6789 1 27 no PDB 2LLQ . "Solution Nmr-derived Structure Of Calmodulin C-lobe Bound With Er Alpha Peptide" . . . . . 91.78 67 98.51 100.00 1.06e-38 . . . . 6789 1 28 no PDB 2LQP . "Nmr Solution Structure Of The Ca2+-Calmodulin C-Terminal Domain In A Complex With A Peptide (Nscate) From The L-Type Voltage-Ga" . . . . . 97.26 71 98.59 100.00 1.19e-41 . . . . 6789 1 29 no PDB 2RRT . "Solution Structure Of Magnesium-Bound Form Of Calmodulin C-Domain E104dE140D MUTANT" . . . . . 97.26 72 97.18 98.59 1.05e-40 . . . . 6789 1 30 no PDB 4BYA . "Calmodulin, C-terminal Domain, M144h Mutant" . . . . . 100.00 75 97.26 98.63 2.32e-42 . . . . 6789 1 31 no DBJ BAC39089 . "unnamed protein product [Mus musculus]" . . . . . 100.00 80 97.26 98.63 4.01e-42 . . . . 6789 1 32 no DBJ BAF45809 . "calmodulin, partial [Thunnus thynnus]" . . . . . 80.82 66 100.00 100.00 1.44e-32 . . . . 6789 1 33 no DBJ BAI66109 . "calmodulin [Oryzias latipes]" . . . . . 56.16 56 97.56 97.56 9.09e-19 . . . . 6789 1 34 no DBJ BAI66110 . "calmodulin [Oryzias latipes]" . . . . . 56.16 56 97.56 97.56 9.09e-19 . . . . 6789 1 35 no DBJ BAI66111 . "calmodulin [Oryzias latipes]" . . . . . 56.16 56 100.00 100.00 8.98e-20 . . . . 6789 1 36 no EMBL CAB51566 . "calmodulin [Drosophila melanogaster]" . . . . . 87.67 80 98.44 100.00 5.90e-36 . . . . 6789 1 37 no GB AAH10730 . "Calm2 protein, partial [Mus musculus]" . . . . . 100.00 97 98.63 100.00 6.53e-43 . . . . 6789 1 38 no GB AAO17827 . "calmodulin, partial [Paralichthys olivaceus]" . . . . . 89.04 65 98.46 100.00 1.57e-37 . . . . 6789 1 39 no GB AAQ14324 . "calmodulin 1, partial [Sus scrofa]" . . . . . 100.00 77 98.63 100.00 2.75e-43 . . . . 6789 1 40 no GB AAX61134 . "calmodulin [Oreochromis mossambicus]" . . . . . 58.90 43 97.67 100.00 1.57e-20 . . . . 6789 1 41 no GB AAY87961 . "calmodulin [Prochilodus rubrotaeniatus]" . . . . . 52.05 41 100.00 100.00 6.95e-18 . . . . 6789 1 42 no REF XP_001687795 . "Anopheles gambiae str. PEST AGAP012844-PA [Anopheles gambiae str. PEST]" . . . . . 87.67 98 98.44 100.00 4.20e-36 . . . . 6789 1 43 no REF XP_001869425 . "calmodulin [Culex quinquefasciatus]" . . . . . 87.67 66 98.44 100.00 4.13e-36 . . . . 6789 1 44 no REF XP_007442524 . "PREDICTED: calmodulin-like [Python bivittatus]" . . . . . 100.00 136 98.63 100.00 2.11e-42 . . . . 6789 1 45 no REF XP_010190430 . "PREDICTED: calmodulin-like, partial [Mesitornis unicolor]" . . . . . 100.00 89 98.63 100.00 4.52e-43 . . . . 6789 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 76 MET . 6789 1 2 77 LYS . 6789 1 3 78 ASP . 6789 1 4 79 THR . 6789 1 5 80 ASP . 6789 1 6 81 SER . 6789 1 7 82 GLU . 6789 1 8 83 GLU . 6789 1 9 84 GLU . 6789 1 10 85 ILE . 6789 1 11 86 ARG . 6789 1 12 87 GLU . 6789 1 13 88 ALA . 6789 1 14 89 PHE . 6789 1 15 90 ARG . 6789 1 16 91 VAL . 6789 1 17 92 PHE . 6789 1 18 93 ASP . 6789 1 19 94 LYS . 6789 1 20 95 ASP . 6789 1 21 96 GLY . 6789 1 22 97 ASN . 6789 1 23 98 GLY . 6789 1 24 99 TYR . 6789 1 25 100 ILE . 6789 1 26 101 SER . 6789 1 27 102 ALA . 6789 1 28 103 ALA . 6789 1 29 104 GLU . 6789 1 30 105 LEU . 6789 1 31 106 ARG . 6789 1 32 107 HIS . 6789 1 33 108 VAL . 6789 1 34 109 MET . 6789 1 35 110 THR . 6789 1 36 111 ASN . 6789 1 37 112 LEU . 6789 1 38 113 GLY . 6789 1 39 114 GLU . 6789 1 40 115 LYS . 6789 1 41 116 LEU . 6789 1 42 117 THR . 6789 1 43 118 ASP . 6789 1 44 119 GLU . 6789 1 45 120 GLU . 6789 1 46 121 VAL . 6789 1 47 122 ASP . 6789 1 48 123 GLU . 6789 1 49 124 MET . 6789 1 50 125 ILE . 6789 1 51 126 ARG . 6789 1 52 127 GLU . 6789 1 53 128 ALA . 6789 1 54 129 ASP . 6789 1 55 130 ILE . 6789 1 56 131 ASP . 6789 1 57 132 GLY . 6789 1 58 133 ASP . 6789 1 59 134 GLY . 6789 1 60 135 GLN . 6789 1 61 136 VAL . 6789 1 62 137 ASN . 6789 1 63 138 TYR . 6789 1 64 139 GLU . 6789 1 65 140 GLN . 6789 1 66 141 PHE . 6789 1 67 142 VAL . 6789 1 68 143 GLN . 6789 1 69 144 MET . 6789 1 70 145 MET . 6789 1 71 146 THR . 6789 1 72 147 ALA . 6789 1 73 148 LYS . 6789 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 . MET 1 1 6789 1 . LYS 2 2 6789 1 . ASP 3 3 6789 1 . THR 4 4 6789 1 . ASP 5 5 6789 1 . SER 6 6 6789 1 . GLU 7 7 6789 1 . GLU 8 8 6789 1 . GLU 9 9 6789 1 . ILE 10 10 6789 1 . ARG 11 11 6789 1 . GLU 12 12 6789 1 . ALA 13 13 6789 1 . PHE 14 14 6789 1 . ARG 15 15 6789 1 . VAL 16 16 6789 1 . PHE 17 17 6789 1 . ASP 18 18 6789 1 . LYS 19 19 6789 1 . ASP 20 20 6789 1 . GLY 21 21 6789 1 . ASN 22 22 6789 1 . GLY 23 23 6789 1 . TYR 24 24 6789 1 . ILE 25 25 6789 1 . SER 26 26 6789 1 . ALA 27 27 6789 1 . ALA 28 28 6789 1 . GLU 29 29 6789 1 . LEU 30 30 6789 1 . ARG 31 31 6789 1 . HIS 32 32 6789 1 . VAL 33 33 6789 1 . MET 34 34 6789 1 . THR 35 35 6789 1 . ASN 36 36 6789 1 . LEU 37 37 6789 1 . GLY 38 38 6789 1 . GLU 39 39 6789 1 . LYS 40 40 6789 1 . LEU 41 41 6789 1 . THR 42 42 6789 1 . ASP 43 43 6789 1 . GLU 44 44 6789 1 . GLU 45 45 6789 1 . VAL 46 46 6789 1 . ASP 47 47 6789 1 . GLU 48 48 6789 1 . MET 49 49 6789 1 . ILE 50 50 6789 1 . ARG 51 51 6789 1 . GLU 52 52 6789 1 . ALA 53 53 6789 1 . ASP 54 54 6789 1 . ILE 55 55 6789 1 . ASP 56 56 6789 1 . GLY 57 57 6789 1 . ASP 58 58 6789 1 . GLY 59 59 6789 1 . GLN 60 60 6789 1 . VAL 61 61 6789 1 . ASN 62 62 6789 1 . TYR 63 63 6789 1 . GLU 64 64 6789 1 . GLN 65 65 6789 1 . PHE 66 66 6789 1 . VAL 67 67 6789 1 . GLN 68 68 6789 1 . MET 69 69 6789 1 . MET 70 70 6789 1 . THR 71 71 6789 1 . ALA 72 72 6789 1 . LYS 73 73 6789 1 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 6789 _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 $TR2C . 9913 . no . Bovine . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . . . . . . . . . 6789 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 6789 _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 $TR2C . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6789 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6789 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 TR2C [U-15N] . . 1 $TR2C . . 1.16 . . mM . . . . 6789 1 2 NaN3 . . . . . . . 0.1 . . mM . . . . 6789 1 3 KOH . . . . . . . 0.1 . . mM . . . . 6789 1 4 HCl . . . . . . . 0.1 . . mM . . . . 6789 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6789 _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 6.0 0.05 pH 6789 1 temperature 301 0 K 6789 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 6789 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'UNITY PLUS' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6789 _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 '1H COSY DQ' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6789 1 2 '1H TOCSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6789 1 3 '1H NOESY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6789 1 4 '2D 15N HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6789 1 5 '1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6789 1 stop_ save_ save_1H_COSY_DQ _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H_COSY_DQ _NMR_spec_expt.Entry_ID 6789 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H COSY DQ' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_1H_TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H_TOCSY _NMR_spec_expt.Entry_ID 6789 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_1H_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H_NOESY _NMR_spec_expt.Entry_ID 6789 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_2D_15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_15N_HSQC _NMR_spec_expt.Entry_ID 6789 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_1H-15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H-15N_HSQC _NMR_spec_expt.Entry_ID 6789 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6789 _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 H 1 H2O protons . . . . ppm 4.725 direct external 1.0 . . . . . . . . . 6789 1 N 15 H2O protons . . . . ppm 4.725 indirect external 0.101329118 . . . . . . . . . 6789 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_TR2C_chem_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode TR2C_chem_shift _Assigned_chem_shift_list.Entry_ID 6789 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 $sample_1 isotropic 6789 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 3 3 ASP H H 1 8.55 0.01 . . . . . . 78 ASP H . 6789 1 2 . 1 1 3 3 ASP N N 15 121.5 0.1 . . . . . . 78 ASP N . 6789 1 3 . 1 1 4 4 THR H H 1 8.00 0.01 . . . . . . 79 THR H . 6789 1 4 . 1 1 4 4 THR N N 15 112.6 0.1 . . . . . . 79 THR N . 6789 1 5 . 1 1 5 5 ASP H H 1 8.27 0.01 . . . . . . 80 ASP H . 6789 1 6 . 1 1 5 5 ASP N N 15 122.3 0.1 . . . . . . 80 ASP N . 6789 1 7 . 1 1 6 6 SER H H 1 8.30 0.01 . . . . . . 81 SER H . 6789 1 8 . 1 1 6 6 SER N N 15 116.1 0.1 . . . . . . 81 SER N . 6789 1 9 . 1 1 7 7 GLU H H 1 8.48 0.01 . . . . . . 82 GLU H . 6789 1 10 . 1 1 7 7 GLU N N 15 122.0 0.1 . . . . . . 82 GLU N . 6789 1 11 . 1 1 8 8 GLU H H 1 8.21 0.01 . . . . . . 83 GLU H . 6789 1 12 . 1 1 8 8 GLU N N 15 118.1 0.1 . . . . . . 83 GLU N . 6789 1 13 . 1 1 9 9 GLU H H 1 7.92 0.01 . . . . . . 84 GLU H . 6789 1 14 . 1 1 9 9 GLU N N 15 119.0 0.1 . . . . . . 84 GLU N . 6789 1 15 . 1 1 10 10 ILE H H 1 7.93 0.01 . . . . . . 85 ILE H . 6789 1 16 . 1 1 10 10 ILE N N 15 120.1 0.1 . . . . . . 85 ILE N . 6789 1 17 . 1 1 11 11 ARG H H 1 8.31 0.01 . . . . . . 86 ARG H . 6789 1 18 . 1 1 11 11 ARG N N 15 119.1 0.1 . . . . . . 86 ARG N . 6789 1 19 . 1 1 12 12 GLU H H 1 8.27 0.01 . . . . . . 87 GLU H . 6789 1 20 . 1 1 12 12 GLU N N 15 116.6 0.1 . . . . . . 87 GLU N . 6789 1 21 . 1 1 13 13 ALA H H 1 7.52 0.01 . . . . . . 88 ALA H . 6789 1 22 . 1 1 13 13 ALA N N 15 121.4 0.1 . . . . . . 88 ALA N . 6789 1 23 . 1 1 14 14 PHE H H 1 7.52 0.01 . . . . . . 89 PHE H . 6789 1 24 . 1 1 14 14 PHE N N 15 114.3 0.1 . . . . . . 89 PHE N . 6789 1 25 . 1 1 15 15 ARG H H 1 8.13 0.01 . . . . . . 90 ARG H . 6789 1 26 . 1 1 15 15 ARG N N 15 117.8 0.1 . . . . . . 90 ARG N . 6789 1 27 . 1 1 16 16 VAL H H 1 7.13 0.01 . . . . . . 91 VAL H . 6789 1 28 . 1 1 16 16 VAL N N 15 116.7 0.1 . . . . . . 91 VAL N . 6789 1 29 . 1 1 17 17 PHE H H 1 7.31 0.01 . . . . . . 92 PHE H . 6789 1 30 . 1 1 17 17 PHE N N 15 115.9 0.1 . . . . . . 92 PHE N . 6789 1 31 . 1 1 18 18 ASP H H 1 7.80 0.01 . . . . . . 93 ASP H . 6789 1 32 . 1 1 18 18 ASP N N 15 121.2 0.1 . . . . . . 93 ASP N . 6789 1 33 . 1 1 19 19 LYS H H 1 8.25 0.01 . . . . . . 94 LYS H . 6789 1 34 . 1 1 19 19 LYS N N 15 124.5 0.1 . . . . . . 94 LYS N . 6789 1 35 . 1 1 20 20 ASP H H 1 8.59 0.01 . . . . . . 95 ASP H . 6789 1 36 . 1 1 20 20 ASP N N 15 116.6 0.1 . . . . . . 95 ASP N . 6789 1 37 . 1 1 21 21 GLY H H 1 8.01 0.01 . . . . . . 96 GLY H . 6789 1 38 . 1 1 21 21 GLY N N 15 109.8 0.1 . . . . . . 96 GLY N . 6789 1 39 . 1 1 22 22 ASN H H 1 9.03 0.01 . . . . . . 97 ASN H . 6789 1 40 . 1 1 22 22 ASN N N 15 118.6 0.1 . . . . . . 97 ASN N . 6789 1 41 . 1 1 23 23 GLY H H 1 9.93 0.01 . . . . . . 98 GLY H . 6789 1 42 . 1 1 23 23 GLY N N 15 109.8 0.1 . . . . . . 98 GLY N . 6789 1 43 . 1 1 24 24 TYR H H 1 7.69 0.01 . . . . . . 99 TYR H . 6789 1 44 . 1 1 24 24 TYR N N 15 117.8 0.1 . . . . . . 99 TYR N . 6789 1 45 . 1 1 25 25 ILE H H 1 8.63 0.01 . . . . . . 100 ILE H . 6789 1 46 . 1 1 25 25 ILE N N 15 113.5 0.1 . . . . . . 100 ILE N . 6789 1 47 . 1 1 26 26 SER H H 1 8.66 0.01 . . . . . . 101 SER H . 6789 1 48 . 1 1 26 26 SER N N 15 117.3 0.1 . . . . . . 101 SER N . 6789 1 49 . 1 1 27 27 ALA H H 1 8.88 0.01 . . . . . . 102 ALA H . 6789 1 50 . 1 1 27 27 ALA N N 15 125.3 0.1 . . . . . . 102 ALA N . 6789 1 51 . 1 1 28 28 ALA H H 1 8.28 0.01 . . . . . . 103 ALA H . 6789 1 52 . 1 1 28 28 ALA N N 15 118.5 0.1 . . . . . . 103 ALA N . 6789 1 53 . 1 1 29 29 GLU H H 1 7.71 0.01 . . . . . . 104 GLU H . 6789 1 54 . 1 1 29 29 GLU N N 15 118.5 0.1 . . . . . . 104 GLU N . 6789 1 55 . 1 1 30 30 LEU H H 1 8.21 0.01 . . . . . . 105 LEU H . 6789 1 56 . 1 1 30 30 LEU N N 15 121.3 0.1 . . . . . . 105 LEU N . 6789 1 57 . 1 1 31 31 ARG H H 1 8.12 0.01 . . . . . . 106 ARG H . 6789 1 58 . 1 1 31 31 ARG N N 15 117.2 0.1 . . . . . . 106 ARG N . 6789 1 59 . 1 1 32 32 HIS H H 1 7.64 0.01 . . . . . . 107 HIS H . 6789 1 60 . 1 1 32 32 HIS N N 15 117.7 0.1 . . . . . . 107 HIS N . 6789 1 61 . 1 1 33 33 VAL H H 1 8.08 0.01 . . . . . . 108 VAL H . 6789 1 62 . 1 1 33 33 VAL N N 15 119.8 0.1 . . . . . . 108 VAL N . 6789 1 63 . 1 1 34 34 MET H H 1 8.09 0.01 . . . . . . 109 MET H . 6789 1 64 . 1 1 34 34 MET N N 15 115.5 0.1 . . . . . . 109 MET N . 6789 1 65 . 1 1 35 35 THR H H 1 7.88 0.01 . . . . . . 110 THR H . 6789 1 66 . 1 1 35 35 THR N N 15 111.8 0.1 . . . . . . 110 THR N . 6789 1 67 . 1 1 36 36 ASN H H 1 7.77 0.01 . . . . . . 111 ASN H . 6789 1 68 . 1 1 36 36 ASN N N 15 120.5 0.1 . . . . . . 111 ASN N . 6789 1 69 . 1 1 37 37 LEU H H 1 7.75 0.01 . . . . . . 112 LEU H . 6789 1 70 . 1 1 37 37 LEU N N 15 119.3 0.1 . . . . . . 112 LEU N . 6789 1 71 . 1 1 38 38 GLY H H 1 8.13 0.01 . . . . . . 113 GLY H . 6789 1 72 . 1 1 38 38 GLY N N 15 107.8 0.1 . . . . . . 113 GLY N . 6789 1 73 . 1 1 39 39 GLU H H 1 8.00 0.01 . . . . . . 114 GLU H . 6789 1 74 . 1 1 39 39 GLU N N 15 119.3 0.1 . . . . . . 114 GLU N . 6789 1 75 . 1 1 40 40 LYS H H 1 8.35 0.01 . . . . . . 115 LYS H . 6789 1 76 . 1 1 40 40 LYS N N 15 121.0 0.1 . . . . . . 115 LYS N . 6789 1 77 . 1 1 41 41 LEU H H 1 7.68 0.01 . . . . . . 116 LEU H . 6789 1 78 . 1 1 41 41 LEU N N 15 121.6 0.1 . . . . . . 116 LEU N . 6789 1 79 . 1 1 42 42 THR H H 1 8.81 0.01 . . . . . . 117 THR H . 6789 1 80 . 1 1 42 42 THR N N 15 113.4 0.1 . . . . . . 117 THR N . 6789 1 81 . 1 1 43 43 ASP H H 1 8.80 0.01 . . . . . . 118 ASP H . 6789 1 82 . 1 1 43 43 ASP N N 15 120.9 0.1 . . . . . . 118 ASP N . 6789 1 83 . 1 1 44 44 GLU H H 1 8.54 0.01 . . . . . . 119 GLU H . 6789 1 84 . 1 1 44 44 GLU N N 15 117.9 0.1 . . . . . . 119 GLU N . 6789 1 85 . 1 1 45 45 GLU H H 1 7.76 0.01 . . . . . . 120 GLU H . 6789 1 86 . 1 1 45 45 GLU N N 15 120.5 0.1 . . . . . . 120 GLU N . 6789 1 87 . 1 1 46 46 VAL H H 1 8.21 0.01 . . . . . . 121 VAL H . 6789 1 88 . 1 1 46 46 VAL N N 15 120.5 0.1 . . . . . . 121 VAL N . 6789 1 89 . 1 1 47 47 ASP H H 1 8.37 0.01 . . . . . . 122 ASP H . 6789 1 90 . 1 1 47 47 ASP N N 15 119.1 0.1 . . . . . . 122 ASP N . 6789 1 91 . 1 1 48 48 GLU H H 1 7.84 0.01 . . . . . . 123 GLU H . 6789 1 92 . 1 1 48 48 GLU N N 15 119.3 0.1 . . . . . . 123 GLU N . 6789 1 93 . 1 1 49 49 MET H H 1 7.92 0.01 . . . . . . 124 MET H . 6789 1 94 . 1 1 49 49 MET N N 15 119.2 0.1 . . . . . . 124 MET N . 6789 1 95 . 1 1 50 50 ILE H H 1 8.36 0.01 . . . . . . 125 ILE H . 6789 1 96 . 1 1 50 50 ILE N N 15 118.5 0.1 . . . . . . 125 ILE N . 6789 1 97 . 1 1 51 51 ARG H H 1 7.86 0.01 . . . . . . 126 ARG H . 6789 1 98 . 1 1 51 51 ARG N N 15 118.9 0.1 . . . . . . 126 ARG N . 6789 1 99 . 1 1 52 52 GLU H H 1 7.81 0.01 . . . . . . 127 GLU H . 6789 1 100 . 1 1 52 52 GLU N N 15 116.6 0.1 . . . . . . 127 GLU N . 6789 1 101 . 1 1 53 53 ALA H H 1 7.64 0.01 . . . . . . 128 ALA H . 6789 1 102 . 1 1 53 53 ALA N N 15 121.4 0.1 . . . . . . 128 ALA N . 6789 1 103 . 1 1 54 54 ASP H H 1 8.19 0.01 . . . . . . 129 ASP H . 6789 1 104 . 1 1 54 54 ASP N N 15 119.1 0.1 . . . . . . 129 ASP N . 6789 1 105 . 1 1 55 55 ILE H H 1 7.85 0.01 . . . . . . 130 ILE H . 6789 1 106 . 1 1 55 55 ILE N N 15 120.5 0.1 . . . . . . 130 ILE N . 6789 1 107 . 1 1 56 56 ASP H H 1 8.54 0.01 . . . . . . 131 ASP H . 6789 1 108 . 1 1 56 56 ASP N N 15 122.9 0.1 . . . . . . 131 ASP N . 6789 1 109 . 1 1 57 57 GLY H H 1 8.27 0.01 . . . . . . 132 GLY H . 6789 1 110 . 1 1 57 57 GLY N N 15 108.0 0.1 . . . . . . 132 GLY N . 6789 1 111 . 1 1 58 58 ASP H H 1 8.29 0.01 . . . . . . 133 ASP H . 6789 1 112 . 1 1 58 58 ASP N N 15 119.2 0.1 . . . . . . 133 ASP N . 6789 1 113 . 1 1 59 59 GLY H H 1 8.60 0.01 . . . . . . 134 GLY H . 6789 1 114 . 1 1 59 59 GLY N N 15 109.6 0.1 . . . . . . 134 GLY N . 6789 1 115 . 1 1 60 60 GLN H H 1 8.23 0.01 . . . . . . 135 GLN H . 6789 1 116 . 1 1 60 60 GLN N N 15 119.5 0.1 . . . . . . 135 GLN N . 6789 1 117 . 1 1 61 61 VAL H H 1 9.26 0.01 . . . . . . 136 VAL H . 6789 1 118 . 1 1 61 61 VAL N N 15 119.6 0.1 . . . . . . 136 VAL N . 6789 1 119 . 1 1 62 62 ASN H H 1 8.62 0.01 . . . . . . 137 ASN H . 6789 1 120 . 1 1 62 62 ASN N N 15 124.9 0.1 . . . . . . 137 ASN N . 6789 1 121 . 1 1 63 63 TYR H H 1 7.64 0.01 . . . . . . 138 TYR H . 6789 1 122 . 1 1 63 63 TYR N N 15 122.9 0.1 . . . . . . 138 TYR N . 6789 1 123 . 1 1 64 64 GLU H H 1 8.10 0.01 . . . . . . 139 GLU H . 6789 1 124 . 1 1 64 64 GLU N N 15 125.3 0.1 . . . . . . 139 GLU N . 6789 1 125 . 1 1 65 65 GLN H H 1 7.77 0.01 . . . . . . 140 GLN H . 6789 1 126 . 1 1 65 65 GLN N N 15 117.7 0.1 . . . . . . 140 GLN N . 6789 1 127 . 1 1 66 66 PHE H H 1 7.59 0.01 . . . . . . 141 PHE H . 6789 1 128 . 1 1 66 66 PHE N N 15 119.4 0.1 . . . . . . 141 PHE N . 6789 1 129 . 1 1 67 67 VAL H H 1 8.26 0.01 . . . . . . 142 VAL H . 6789 1 130 . 1 1 67 67 VAL N N 15 119.2 0.1 . . . . . . 142 VAL N . 6789 1 131 . 1 1 68 68 GLN H H 1 7.82 0.01 . . . . . . 143 GLN H . 6789 1 132 . 1 1 68 68 GLN N N 15 117.9 0.1 . . . . . . 143 GLN N . 6789 1 133 . 1 1 69 69 MET H H 1 7.78 0.01 . . . . . . 144 MET H . 6789 1 134 . 1 1 69 69 MET N N 15 118.1 0.1 . . . . . . 144 MET N . 6789 1 135 . 1 1 70 70 MET H H 1 7.94 0.01 . . . . . . 145 MET H . 6789 1 136 . 1 1 70 70 MET N N 15 116.4 0.1 . . . . . . 145 MET N . 6789 1 137 . 1 1 71 71 THR H H 1 7.66 0.01 . . . . . . 146 THR H . 6789 1 138 . 1 1 71 71 THR N N 15 110.3 0.1 . . . . . . 146 THR N . 6789 1 139 . 1 1 72 72 ALA H H 1 7.58 0.01 . . . . . . 147 ALA H . 6789 1 140 . 1 1 72 72 ALA N N 15 125.4 0.1 . . . . . . 147 ALA N . 6789 1 141 . 1 1 73 73 LYS H H 1 7.63 0.01 . . . . . . 148 LYS H . 6789 1 142 . 1 1 73 73 LYS N N 15 125.0 0.1 . . . . . . 148 LYS N . 6789 1 stop_ save_