data_18084 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18084 _Entry.Title ; SOLUTION NMR-DERIVED STRUCTURE OF CALMODULIN C-LOBE BOUND WITH ER ALPHA PEPTIDE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-11-15 _Entry.Accession_date 2011-11-15 _Entry.Last_release_date 2015-04-09 _Entry.Original_release_date 2015-04-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.77 _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 Yonghong Zhang . . . 18084 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' . 18084 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PROTEIN/PEPTIDE . 18084 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18084 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 129 18084 '15N chemical shifts' 67 18084 '1H chemical shifts' 254 18084 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 3 . . 2015-04-09 2011-11-15 update BMRB 'update ligand' 18084 2 . . 2013-02-15 2011-11-15 update BMRB 'update entry citation' 18084 1 . . 2012-01-30 2011-11-15 original author 'original release' 18084 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18082 'Calmodulin N-lobe' 18084 PDB 2LLQ 'BMRB Entry Tracking System' 18084 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18084 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22275375 _Citation.Full_citation . _Citation.Title ; Structural basis for Ca2+-induced activation and dimerization of estrogen receptor by calmodulin. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 287 _Citation.Journal_issue 12 _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 9336 _Citation.Page_last 9344 _Citation.Year 2012 _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 Yonghong Zhang . . . 18084 1 2 Zhigang Li . . . 18084 1 3 David Sacks . B. . 18084 1 4 James Ames . B. . 18084 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18084 _Assembly.ID 1 _Assembly.Name 'Calmodulin C-lobe bound with ER alpha peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 'Calmodulin C-Lobe' 1 $Cal_C A . yes native no no . . . 18084 1 2 'ER alpha peptide' 2 $ER_alpha_pep B . yes native no no . . . 18084 1 3 CA2_1 3 $entity_CA C . no native no no . . . 18084 1 4 CA2_2 3 $entity_CA D . no native no no . . . 18084 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cal_C _Entity.Sf_category entity _Entity.Sf_framecode Cal_C _Entity.Entry_ID 18084 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Calmodulin C-Lobe' _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 ; EEEIREAFRVFDKDGNGYIS AAELRHVMTNLGEKLTDEEV DEMIREADIDGDGQVNYEEF VQMMTAK ; _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 67 _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 7737.527 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 11440 . entity . . . . . 100.00 72 97.01 100.00 7.22e-38 . . . . 18084 1 2 no BMRB 16994 . cCaMF92E . . . . . 100.00 94 98.51 98.51 1.48e-37 . . . . 18084 1 3 no BMRB 17881 . isolcated_c_domain_of_calmodulin . . . . . 100.00 71 100.00 100.00 6.50e-39 . . . . 18084 1 4 no BMRB 17981 . isolcated_c_domain_of_calmodulin . . . . . 100.00 71 100.00 100.00 6.50e-39 . . . . 18084 1 5 no BMRB 17982 . isolcated_c_domain_of_calmodulin . . . . . 100.00 71 100.00 100.00 6.50e-39 . . . . 18084 1 6 no BMRB 17983 . isolcated_c_domain_of_calmodulin . . . . . 100.00 71 100.00 100.00 6.50e-39 . . . . 18084 1 7 no BMRB 18323 . entity . . . . . 100.00 71 100.00 100.00 6.50e-39 . . . . 18084 1 8 no BMRB 19376 . "Calmodulin, C-terminal domain" . . . . . 100.00 75 98.51 98.51 5.70e-38 . . . . 18084 1 9 no BMRB 25344 . CaM_E140Q_Tr2C . . . . . 100.00 73 98.51 100.00 1.44e-38 . . . . 18084 1 10 no PDB 1CMF . "Nmr Solution Structure Of Apo Calmodulin Carboxy-Terminal Domain" . . . . . 100.00 73 100.00 100.00 6.93e-39 . . . . 18084 1 11 no PDB 1CMG . "Nmr Solution Structure Of Calcium-Loaded Calmodulin Carboxy- Terminal Domain" . . . . . 100.00 73 100.00 100.00 6.93e-39 . . . . 18084 1 12 no PDB 1F71 . "Refined Solution Structure Of Calmodulin C-Terminal Domain" . . . . . 100.00 67 100.00 100.00 7.86e-39 . . . . 18084 1 13 no PDB 1FW4 . "Crystal Structure Of E. Coli Fragment Tr2c From Calmodulin To 1.7 A Resolution" . . . . . 100.00 71 100.00 100.00 6.50e-39 . . . . 18084 1 14 no PDB 1J7P . "Solution Structure Of Calcium Calmodulin C-Terminal Domain" . . . . . 100.00 67 100.00 100.00 7.86e-39 . . . . 18084 1 15 no PDB 1YRT . "Crystal Structure Analysis Of The Adenylyl Cyclaes Catalytic Domain Of Adenylyl Cyclase Toxin Of Bordetella Pertussis In Presen" . . . . . 100.00 74 100.00 100.00 6.81e-39 . . . . 18084 1 16 no PDB 1YRU . "Crystal Structure Analysis Of The Adenylyl Cyclaes Catalytic Domain Of Adenylyl Cyclase Toxin Of Bordetella Pertussis In Presen" . . . . . 100.00 74 100.00 100.00 6.81e-39 . . . . 18084 1 17 no PDB 1ZOT . "Crystal Structure Analysis Of The CyaaC-Cam With Pmeapp" . . . . . 98.51 69 100.00 100.00 4.61e-38 . . . . 18084 1 18 no PDB 2COL . "Crystal Structure Analysis Of CyaaC-Cam With Pyrophosphate" . . . . . 95.52 67 100.00 100.00 1.55e-36 . . . . 18084 1 19 no PDB 2K3S . "Haddock-Derived Structure Of The Ch-Domain Of The Smoothelin-Like 1 Complexed With The C-Domain Of Apocalmodulin" . . . . . 100.00 67 100.00 100.00 7.86e-39 . . . . 18084 1 20 no PDB 2KUH . "Halothane Binds To Druggable Sites In Calcium-calmodulin: Solution Structure Of Halothane-cam C-terminal Domain" . . . . . 100.00 67 100.00 100.00 7.86e-39 . . . . 18084 1 21 no PDB 2KZ2 . "Calmodulin, C-terminal Domain, F92e Mutant" . . . . . 100.00 94 98.51 98.51 1.48e-37 . . . . 18084 1 22 no PDB 2LLQ . "Solution Nmr-derived Structure Of Calmodulin C-lobe Bound With Er Alpha Peptide" . . . . . 100.00 67 100.00 100.00 7.86e-39 . . . . 18084 1 23 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" . . . . . 100.00 71 100.00 100.00 6.50e-39 . . . . 18084 1 24 no PDB 2RRT . "Solution Structure Of Magnesium-Bound Form Of Calmodulin C-Domain E104dE140D MUTANT" . . . . . 100.00 72 97.01 100.00 7.22e-38 . . . . 18084 1 25 no PDB 4BYA . "Calmodulin, C-terminal Domain, M144h Mutant" . . . . . 100.00 75 98.51 98.51 5.70e-38 . . . . 18084 1 26 no PDB 4RJD . "Tfp Bound In Alternate Orientations To Calcium-saturated Calmodulin C- Domains" . . . . . 98.51 66 100.00 100.00 5.19e-38 . . . . 18084 1 27 no DBJ BAC39089 . "unnamed protein product [Mus musculus]" . . . . . 100.00 80 98.51 98.51 6.25e-38 . . . . 18084 1 28 no DBJ BAF45809 . "calmodulin, partial [Thunnus thynnus]" . . . . . 79.10 66 100.00 100.00 6.68e-28 . . . . 18084 1 29 no DBJ BAI66109 . "calmodulin [Oryzias latipes]" . . . . . 52.24 56 97.14 97.14 4.17e-14 . . . . 18084 1 30 no DBJ BAI66110 . "calmodulin [Oryzias latipes]" . . . . . 52.24 56 97.14 97.14 4.17e-14 . . . . 18084 1 31 no DBJ BAI66111 . "calmodulin [Oryzias latipes]" . . . . . 52.24 56 100.00 100.00 4.50e-15 . . . . 18084 1 32 no EMBL CAB51566 . "calmodulin [Drosophila melanogaster]" . . . . . 86.57 80 98.28 100.00 3.36e-31 . . . . 18084 1 33 no GB AAB25484 . "calmodulin=low affinity vasoactive intestinal polypeptide binding protein [swine, liver, Peptide Partial, 34 aa]" . . . . . 50.75 34 97.06 97.06 5.70e-13 . . . . 18084 1 34 no GB AAH10730 . "Calm2 protein, partial [Mus musculus]" . . . . . 100.00 97 100.00 100.00 1.63e-38 . . . . 18084 1 35 no GB AAO17827 . "calmodulin, partial [Paralichthys olivaceus]" . . . . . 97.01 65 100.00 100.00 1.08e-37 . . . . 18084 1 36 no GB AAQ14324 . "calmodulin 1, partial [Sus scrofa]" . . . . . 100.00 77 100.00 100.00 6.34e-39 . . . . 18084 1 37 no GB AAX61134 . "calmodulin [Oreochromis mossambicus]" . . . . . 64.18 43 100.00 100.00 7.91e-21 . . . . 18084 1 38 no REF XP_001687795 . "Anopheles gambiae str. PEST AGAP012844-PA [Anopheles gambiae str. PEST]" . . . . . 86.57 98 98.28 100.00 2.31e-31 . . . . 18084 1 39 no REF XP_001869425 . "calmodulin [Culex quinquefasciatus]" . . . . . 86.57 66 98.28 100.00 2.56e-31 . . . . 18084 1 40 no REF XP_007442524 . "PREDICTED: calmodulin-like [Python bivittatus]" . . . . . 100.00 136 100.00 100.00 4.82e-38 . . . . 18084 1 41 no REF XP_009577260 . "PREDICTED: calmodulin, partial [Fulmarus glacialis]" . . . . . 86.57 100 100.00 100.00 3.75e-32 . . . . 18084 1 42 no REF XP_010190430 . "PREDICTED: calmodulin-like, partial [Mesitornis unicolor]" . . . . . 100.00 89 100.00 100.00 9.94e-39 . . . . 18084 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 . GLU . 18084 1 2 . GLU . 18084 1 3 . GLU . 18084 1 4 . ILE . 18084 1 5 . ARG . 18084 1 6 . GLU . 18084 1 7 . ALA . 18084 1 8 . PHE . 18084 1 9 . ARG . 18084 1 10 . VAL . 18084 1 11 . PHE . 18084 1 12 . ASP . 18084 1 13 . LYS . 18084 1 14 . ASP . 18084 1 15 . GLY . 18084 1 16 . ASN . 18084 1 17 . GLY . 18084 1 18 . TYR . 18084 1 19 . ILE . 18084 1 20 . SER . 18084 1 21 . ALA . 18084 1 22 . ALA . 18084 1 23 . GLU . 18084 1 24 . LEU . 18084 1 25 . ARG . 18084 1 26 . HIS . 18084 1 27 . VAL . 18084 1 28 . MET . 18084 1 29 . THR . 18084 1 30 . ASN . 18084 1 31 . LEU . 18084 1 32 . GLY . 18084 1 33 . GLU . 18084 1 34 . LYS . 18084 1 35 . LEU . 18084 1 36 . THR . 18084 1 37 . ASP . 18084 1 38 . GLU . 18084 1 39 . GLU . 18084 1 40 . VAL . 18084 1 41 . ASP . 18084 1 42 . GLU . 18084 1 43 . MET . 18084 1 44 . ILE . 18084 1 45 . ARG . 18084 1 46 . GLU . 18084 1 47 . ALA . 18084 1 48 . ASP . 18084 1 49 . ILE . 18084 1 50 . ASP . 18084 1 51 . GLY . 18084 1 52 . ASP . 18084 1 53 . GLY . 18084 1 54 . GLN . 18084 1 55 . VAL . 18084 1 56 . ASN . 18084 1 57 . TYR . 18084 1 58 . GLU . 18084 1 59 . GLU . 18084 1 60 . PHE . 18084 1 61 . VAL . 18084 1 62 . GLN . 18084 1 63 . MET . 18084 1 64 . MET . 18084 1 65 . THR . 18084 1 66 . ALA . 18084 1 67 . LYS . 18084 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 . GLU 1 1 18084 1 . GLU 2 2 18084 1 . GLU 3 3 18084 1 . ILE 4 4 18084 1 . ARG 5 5 18084 1 . GLU 6 6 18084 1 . ALA 7 7 18084 1 . PHE 8 8 18084 1 . ARG 9 9 18084 1 . VAL 10 10 18084 1 . PHE 11 11 18084 1 . ASP 12 12 18084 1 . LYS 13 13 18084 1 . ASP 14 14 18084 1 . GLY 15 15 18084 1 . ASN 16 16 18084 1 . GLY 17 17 18084 1 . TYR 18 18 18084 1 . ILE 19 19 18084 1 . SER 20 20 18084 1 . ALA 21 21 18084 1 . ALA 22 22 18084 1 . GLU 23 23 18084 1 . LEU 24 24 18084 1 . ARG 25 25 18084 1 . HIS 26 26 18084 1 . VAL 27 27 18084 1 . MET 28 28 18084 1 . THR 29 29 18084 1 . ASN 30 30 18084 1 . LEU 31 31 18084 1 . GLY 32 32 18084 1 . GLU 33 33 18084 1 . LYS 34 34 18084 1 . LEU 35 35 18084 1 . THR 36 36 18084 1 . ASP 37 37 18084 1 . GLU 38 38 18084 1 . GLU 39 39 18084 1 . VAL 40 40 18084 1 . ASP 41 41 18084 1 . GLU 42 42 18084 1 . MET 43 43 18084 1 . ILE 44 44 18084 1 . ARG 45 45 18084 1 . GLU 46 46 18084 1 . ALA 47 47 18084 1 . ASP 48 48 18084 1 . ILE 49 49 18084 1 . ASP 50 50 18084 1 . GLY 51 51 18084 1 . ASP 52 52 18084 1 . GLY 53 53 18084 1 . GLN 54 54 18084 1 . VAL 55 55 18084 1 . ASN 56 56 18084 1 . TYR 57 57 18084 1 . GLU 58 58 18084 1 . GLU 59 59 18084 1 . PHE 60 60 18084 1 . VAL 61 61 18084 1 . GLN 62 62 18084 1 . MET 63 63 18084 1 . MET 64 64 18084 1 . THR 65 65 18084 1 . ALA 66 66 18084 1 . LYS 67 67 18084 1 stop_ save_ save_ER_alpha_pep _Entity.Sf_category entity _Entity.Sf_framecode ER_alpha_pep _Entity.Entry_ID 18084 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'ER alpha peptide' _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 ; RAANLWPSPLMIKRSKKNS ; _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 19 _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 2202.663 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . ARG . 18084 2 2 . ALA . 18084 2 3 . ALA . 18084 2 4 . ASN . 18084 2 5 . LEU . 18084 2 6 . TRP . 18084 2 7 . PRO . 18084 2 8 . SER . 18084 2 9 . PRO . 18084 2 10 . LEU . 18084 2 11 . MET . 18084 2 12 . ILE . 18084 2 13 . LYS . 18084 2 14 . ARG . 18084 2 15 . SER . 18084 2 16 . LYS . 18084 2 17 . LYS . 18084 2 18 . ASN . 18084 2 19 . SER . 18084 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 . ARG 1 1 18084 2 . ALA 2 2 18084 2 . ALA 3 3 18084 2 . ASN 4 4 18084 2 . LEU 5 5 18084 2 . TRP 6 6 18084 2 . PRO 7 7 18084 2 . SER 8 8 18084 2 . PRO 9 9 18084 2 . LEU 10 10 18084 2 . MET 11 11 18084 2 . ILE 12 12 18084 2 . LYS 13 13 18084 2 . ARG 14 14 18084 2 . SER 15 15 18084 2 . LYS 16 16 18084 2 . LYS 17 17 18084 2 . ASN 18 18 18084 2 . SER 19 19 18084 2 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 18084 _Entity.ID 3 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 18084 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 18084 3 CA 'Three letter code' 18084 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CA $chem_comp_CA 18084 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18084 _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 $Cal_C . 8355 organism . 'Xenopus laevis' 'African clawed frog' . . Eukaryota Metazoa Xenopus laevis . . . . . . . . . . . . . 18084 1 2 2 $ER_alpha_pep . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 18084 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 18084 _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 $Cal_C . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET3a . . . 18084 1 2 2 $ER_alpha_pep . 'chemical synthesis' . . . . . . . . . . . . . . . . 18084 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 18084 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 18084 CA InChI=1S/Ca/q+2 InChI InChI 1.03 18084 CA [Ca++] SMILES CACTVS 3.341 18084 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 18084 CA [Ca+2] SMILES ACDLabs 10.04 18084 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 18084 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18084 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 18084 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18084 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 18084 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18084 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 Cal_C '[U-100% 13C; U-100% 15N]' . . 1 $Cal_C . . 1 . . mM . . . . 18084 1 2 H2O 'natural abundance' . . . . . . 93 . . % . . . . 18084 1 3 D2O 'natural abundance' . . . . . . 7 . . % . . . . 18084 1 4 Tris-d11 'natural abundance' . . . . . . 20 . . mM . . . . 18084 1 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18084 1 6 CaCl2 'natural abundance' . . . . . . 5 . . mM . . . . 18084 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 18084 _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' 0.02 . M 18084 1 pH 7.0 . pH 18084 1 pressure 1 . atm 18084 1 temperature 310 . K 18084 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18084 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18084 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18084 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18084 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18084 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18084 2 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 18084 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 18084 _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 . 800 . . . 18084 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 18084 _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 . . . . . . . . . . . . . . . . 18084 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18084 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18084 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 18084 _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 . . . . . . . . . 18084 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18084 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18084 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 18084 _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' . . . 18084 1 2 '3D CBCA(CO)NH' . . . 18084 1 3 '3D HNCACB' . . . 18084 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLU HA H 1 4.136 0.012 . 1 . . . A 82 GLU HA . 18084 1 2 . 1 1 1 1 GLU HB2 H 1 2.136 0.007 . 1 . . . A 82 GLU HB2 . 18084 1 3 . 1 1 1 1 GLU HB3 H 1 2.136 0.007 . 1 . . . A 82 GLU HB3 . 18084 1 4 . 1 1 1 1 GLU H H 1 8.455 0.003 . 1 . . . A 82 GLU H1 . 18084 1 5 . 1 1 1 1 GLU CA C 13 58.965 0.023 . 1 . . . A 82 GLU CA . 18084 1 6 . 1 1 1 1 GLU CB C 13 29.538 0.103 . 1 . . . A 82 GLU CB . 18084 1 7 . 1 1 1 1 GLU N N 15 122.865 0.042 . 1 . . . A 82 GLU N . 18084 1 8 . 1 1 2 2 GLU H H 1 8.307 0.004 . 1 . . . A 83 GLU H . 18084 1 9 . 1 1 2 2 GLU HA H 1 4.059 0.014 . 1 . . . A 83 GLU HA . 18084 1 10 . 1 1 2 2 GLU HB2 H 1 2.046 0.063 . 1 . . . A 83 GLU HB2 . 18084 1 11 . 1 1 2 2 GLU HB3 H 1 2.046 0.063 . 1 . . . A 83 GLU HB3 . 18084 1 12 . 1 1 2 2 GLU CA C 13 59.784 0.162 . 1 . . . A 83 GLU CA . 18084 1 13 . 1 1 2 2 GLU CB C 13 29.191 0.154 . 1 . . . A 83 GLU CB . 18084 1 14 . 1 1 2 2 GLU N N 15 119.694 0.044 . 1 . . . A 83 GLU N . 18084 1 15 . 1 1 3 3 GLU H H 1 7.675 0.003 . 1 . . . A 84 GLU H . 18084 1 16 . 1 1 3 3 GLU HA H 1 4.064 0.099 . 1 . . . A 84 GLU HA . 18084 1 17 . 1 1 3 3 GLU HB2 H 1 2.229 0.050 . 2 . . . A 84 GLU HB2 . 18084 1 18 . 1 1 3 3 GLU HB3 H 1 1.831 0.050 . 2 . . . A 84 GLU HB3 . 18084 1 19 . 1 1 3 3 GLU CA C 13 59.505 0.080 . 1 . . . A 84 GLU CA . 18084 1 20 . 1 1 3 3 GLU CB C 13 30.028 0.401 . 1 . . . A 84 GLU CB . 18084 1 21 . 1 1 3 3 GLU N N 15 120.715 0.041 . 1 . . . A 84 GLU N . 18084 1 22 . 1 1 4 4 ILE H H 1 7.940 0.006 . 1 . . . A 85 ILE H . 18084 1 23 . 1 1 4 4 ILE HA H 1 3.866 0.013 . 1 . . . A 85 ILE HA . 18084 1 24 . 1 1 4 4 ILE HB H 1 2.218 0.007 . 1 . . . A 85 ILE HB . 18084 1 25 . 1 1 4 4 ILE CA C 13 65.483 0.030 . 1 . . . A 85 ILE CA . 18084 1 26 . 1 1 4 4 ILE CB C 13 37.465 0.014 . 1 . . . A 85 ILE CB . 18084 1 27 . 1 1 4 4 ILE N N 15 121.349 0.054 . 1 . . . A 85 ILE N . 18084 1 28 . 1 1 5 5 ARG H H 1 8.535 0.010 . 1 . . . A 86 ARG H . 18084 1 29 . 1 1 5 5 ARG HA H 1 4.223 0.009 . 1 . . . A 86 ARG HA . 18084 1 30 . 1 1 5 5 ARG HB2 H 1 2.002 0.077 . 1 . . . A 86 ARG HB2 . 18084 1 31 . 1 1 5 5 ARG HB3 H 1 2.002 0.077 . 1 . . . A 86 ARG HB3 . 18084 1 32 . 1 1 5 5 ARG CA C 13 60.172 0.028 . 1 . . . A 86 ARG CA . 18084 1 33 . 1 1 5 5 ARG CB C 13 29.624 0.224 . 1 . . . A 86 ARG CB . 18084 1 34 . 1 1 5 5 ARG N N 15 122.126 0.045 . 1 . . . A 86 ARG N . 18084 1 35 . 1 1 6 6 GLU H H 1 8.232 0.038 . 1 . . . A 87 GLU H . 18084 1 36 . 1 1 6 6 GLU HA H 1 4.067 0.017 . 1 . . . A 87 GLU HA . 18084 1 37 . 1 1 6 6 GLU HB2 H 1 2.202 0.041 . 1 . . . A 87 GLU HB2 . 18084 1 38 . 1 1 6 6 GLU HB3 H 1 2.202 0.041 . 1 . . . A 87 GLU HB3 . 18084 1 39 . 1 1 6 6 GLU CA C 13 59.261 0.189 . 1 . . . A 87 GLU CA . 18084 1 40 . 1 1 6 6 GLU CB C 13 29.515 0.063 . 1 . . . A 87 GLU CB . 18084 1 41 . 1 1 6 6 GLU N N 15 118.362 0.049 . 1 . . . A 87 GLU N . 18084 1 42 . 1 1 7 7 ALA H H 1 8.011 0.003 . 1 . . . A 88 ALA H . 18084 1 43 . 1 1 7 7 ALA HA H 1 4.205 0.050 . 1 . . . A 88 ALA HA . 18084 1 44 . 1 1 7 7 ALA HB1 H 1 1.950 0.004 . 1 . . . A 88 ALA HB1 . 18084 1 45 . 1 1 7 7 ALA HB2 H 1 1.950 0.004 . 1 . . . A 88 ALA HB2 . 18084 1 46 . 1 1 7 7 ALA HB3 H 1 1.950 0.004 . 1 . . . A 88 ALA HB3 . 18084 1 47 . 1 1 7 7 ALA CA C 13 55.505 0.015 . 1 . . . A 88 ALA CA . 18084 1 48 . 1 1 7 7 ALA CB C 13 17.919 0.044 . 1 . . . A 88 ALA CB . 18084 1 49 . 1 1 7 7 ALA N N 15 121.569 0.056 . 1 . . . A 88 ALA N . 18084 1 50 . 1 1 8 8 PHE H H 1 8.682 0.007 . 1 . . . A 89 PHE H . 18084 1 51 . 1 1 8 8 PHE HA H 1 3.295 0.014 . 1 . . . A 89 PHE HA . 18084 1 52 . 1 1 8 8 PHE HB2 H 1 3.114 0.050 . 1 . . . A 89 PHE HB2 . 18084 1 53 . 1 1 8 8 PHE HB3 H 1 3.114 0.050 . 1 . . . A 89 PHE HB3 . 18084 1 54 . 1 1 8 8 PHE CA C 13 62.428 0.115 . 1 . . . A 89 PHE CA . 18084 1 55 . 1 1 8 8 PHE CB C 13 39.058 0.161 . 1 . . . A 89 PHE CB . 18084 1 56 . 1 1 8 8 PHE N N 15 119.066 0.044 . 1 . . . A 89 PHE N . 18084 1 57 . 1 1 9 9 ARG H H 1 7.803 0.006 . 1 . . . A 90 ARG H . 18084 1 58 . 1 1 9 9 ARG HA H 1 3.894 0.010 . 1 . . . A 90 ARG HA . 18084 1 59 . 1 1 9 9 ARG HB2 H 1 1.986 0.015 . 1 . . . A 90 ARG HB2 . 18084 1 60 . 1 1 9 9 ARG HB3 H 1 1.986 0.015 . 1 . . . A 90 ARG HB3 . 18084 1 61 . 1 1 9 9 ARG CA C 13 58.779 0.048 . 1 . . . A 90 ARG CA . 18084 1 62 . 1 1 9 9 ARG CB C 13 30.526 0.146 . 1 . . . A 90 ARG CB . 18084 1 63 . 1 1 9 9 ARG N N 15 115.506 0.041 . 1 . . . A 90 ARG N . 18084 1 64 . 1 1 10 10 VAL H H 1 7.457 0.006 . 1 . . . A 91 VAL H . 18084 1 65 . 1 1 10 10 VAL HA H 1 3.498 0.013 . 1 . . . A 91 VAL HA . 18084 1 66 . 1 1 10 10 VAL HB H 1 2.174 0.011 . 1 . . . A 91 VAL HB . 18084 1 67 . 1 1 10 10 VAL CA C 13 65.886 0.083 . 1 . . . A 91 VAL CA . 18084 1 68 . 1 1 10 10 VAL CB C 13 31.135 0.098 . 1 . . . A 91 VAL CB . 18084 1 69 . 1 1 10 10 VAL N N 15 118.528 0.043 . 1 . . . A 91 VAL N . 18084 1 70 . 1 1 11 11 PHE H H 1 7.119 0.004 . 1 . . . A 92 PHE H . 18084 1 71 . 1 1 11 11 PHE HA H 1 4.182 0.004 . 1 . . . A 92 PHE HA . 18084 1 72 . 1 1 11 11 PHE HB2 H 1 2.731 0.001 . 1 . . . A 92 PHE HB2 . 18084 1 73 . 1 1 11 11 PHE HB3 H 1 2.731 0.001 . 1 . . . A 92 PHE HB3 . 18084 1 74 . 1 1 11 11 PHE CA C 13 60.728 0.065 . 1 . . . A 92 PHE CA . 18084 1 75 . 1 1 11 11 PHE CB C 13 41.596 0.017 . 1 . . . A 92 PHE CB . 18084 1 76 . 1 1 11 11 PHE N N 15 114.999 0.063 . 1 . . . A 92 PHE N . 18084 1 77 . 1 1 12 12 ASP H H 1 7.966 0.006 . 1 . . . A 93 ASP H . 18084 1 78 . 1 1 12 12 ASP HA H 1 4.609 0.010 . 1 . . . A 93 ASP HA . 18084 1 79 . 1 1 12 12 ASP HB2 H 1 2.247 0.002 . 2 . . . A 93 ASP HB2 . 18084 1 80 . 1 1 12 12 ASP HB3 H 1 1.342 0.006 . 2 . . . A 93 ASP HB3 . 18084 1 81 . 1 1 12 12 ASP CA C 13 52.575 0.039 . 1 . . . A 93 ASP CA . 18084 1 82 . 1 1 12 12 ASP CB C 13 38.699 0.022 . 1 . . . A 93 ASP CB . 18084 1 83 . 1 1 12 12 ASP N N 15 116.105 0.096 . 1 . . . A 93 ASP N . 18084 1 84 . 1 1 13 13 LYS H H 1 7.912 0.005 . 1 . . . A 94 LYS H . 18084 1 85 . 1 1 13 13 LYS HA H 1 3.956 0.009 . 1 . . . A 94 LYS HA . 18084 1 86 . 1 1 13 13 LYS HB2 H 1 1.845 0.029 . 1 . . . A 94 LYS HB2 . 18084 1 87 . 1 1 13 13 LYS HB3 H 1 1.845 0.029 . 1 . . . A 94 LYS HB3 . 18084 1 88 . 1 1 13 13 LYS CA C 13 59.124 0.081 . 1 . . . A 94 LYS CA . 18084 1 89 . 1 1 13 13 LYS CB C 13 32.783 0.012 . 1 . . . A 94 LYS CB . 18084 1 90 . 1 1 13 13 LYS N N 15 126.306 0.053 . 1 . . . A 94 LYS N . 18084 1 91 . 1 1 14 14 ASP H H 1 8.210 0.008 . 1 . . . A 95 ASP H . 18084 1 92 . 1 1 14 14 ASP HA H 1 4.574 0.005 . 1 . . . A 95 ASP HA . 18084 1 93 . 1 1 14 14 ASP HB2 H 1 3.107 0.012 . 2 . . . A 95 ASP HB2 . 18084 1 94 . 1 1 14 14 ASP HB3 H 1 2.664 0.002 . 2 . . . A 95 ASP HB3 . 18084 1 95 . 1 1 14 14 ASP CA C 13 53.094 0.098 . 1 . . . A 95 ASP CA . 18084 1 96 . 1 1 14 14 ASP CB C 13 39.625 0.062 . 1 . . . A 95 ASP CB . 18084 1 97 . 1 1 14 14 ASP N N 15 114.408 0.030 . 1 . . . A 95 ASP N . 18084 1 98 . 1 1 15 15 GLY H H 1 7.789 0.004 . 1 . . . A 96 GLY H . 18084 1 99 . 1 1 15 15 GLY HA2 H 1 3.848 0.010 . 1 . . . A 96 GLY HA2 . 18084 1 100 . 1 1 15 15 GLY HA3 H 1 3.848 0.010 . 1 . . . A 96 GLY HA3 . 18084 1 101 . 1 1 15 15 GLY CA C 13 47.204 0.017 . 1 . . . A 96 GLY CA . 18084 1 102 . 1 1 15 15 GLY N N 15 109.216 0.050 . 1 . . . A 96 GLY N . 18084 1 103 . 1 1 16 16 ASN H H 1 8.376 0.005 . 1 . . . A 97 ASN H . 18084 1 104 . 1 1 16 16 ASN HA H 1 4.670 0.009 . 1 . . . A 97 ASN HA . 18084 1 105 . 1 1 16 16 ASN HB2 H 1 3.432 0.005 . 2 . . . A 97 ASN HB2 . 18084 1 106 . 1 1 16 16 ASN HB3 H 1 2.694 0.008 . 2 . . . A 97 ASN HB3 . 18084 1 107 . 1 1 16 16 ASN CA C 13 52.817 0.044 . 1 . . . A 97 ASN CA . 18084 1 108 . 1 1 16 16 ASN CB C 13 38.260 0.027 . 1 . . . A 97 ASN CB . 18084 1 109 . 1 1 16 16 ASN N N 15 119.756 0.040 . 1 . . . A 97 ASN N . 18084 1 110 . 1 1 17 17 GLY H H 1 10.652 0.003 . 1 . . . A 98 GLY H . 18084 1 111 . 1 1 17 17 GLY HA2 H 1 4.097 0.050 . 2 . . . A 98 GLY HA2 . 18084 1 112 . 1 1 17 17 GLY HA3 H 1 3.479 0.005 . 2 . . . A 98 GLY HA3 . 18084 1 113 . 1 1 17 17 GLY CA C 13 45.075 0.036 . 1 . . . A 98 GLY CA . 18084 1 114 . 1 1 17 17 GLY N N 15 112.788 0.048 . 1 . . . A 98 GLY N . 18084 1 115 . 1 1 18 18 TYR H H 1 7.674 0.005 . 1 . . . A 99 TYR H . 18084 1 116 . 1 1 18 18 TYR HA H 1 5.061 0.009 . 1 . . . A 99 TYR HA . 18084 1 117 . 1 1 18 18 TYR HB2 H 1 2.556 0.006 . 1 . . . A 99 TYR HB2 . 18084 1 118 . 1 1 18 18 TYR HB3 H 1 2.556 0.006 . 1 . . . A 99 TYR HB3 . 18084 1 119 . 1 1 18 18 TYR CA C 13 56.262 0.061 . 1 . . . A 99 TYR CA . 18084 1 120 . 1 1 18 18 TYR CB C 13 43.007 0.078 . 1 . . . A 99 TYR CB . 18084 1 121 . 1 1 18 18 TYR N N 15 116.107 0.039 . 1 . . . A 99 TYR N . 18084 1 122 . 1 1 19 19 ILE H H 1 10.172 0.004 . 1 . . . A 100 ILE H . 18084 1 123 . 1 1 19 19 ILE HA H 1 4.720 0.005 . 1 . . . A 100 ILE HA . 18084 1 124 . 1 1 19 19 ILE HB H 1 1.976 0.003 . 1 . . . A 100 ILE HB . 18084 1 125 . 1 1 19 19 ILE CA C 13 61.231 0.069 . 1 . . . A 100 ILE CA . 18084 1 126 . 1 1 19 19 ILE CB C 13 39.342 0.033 . 1 . . . A 100 ILE CB . 18084 1 127 . 1 1 19 19 ILE N N 15 127.280 0.042 . 1 . . . A 100 ILE N . 18084 1 128 . 1 1 20 20 SER H H 1 8.978 0.009 . 1 . . . A 101 SER H . 18084 1 129 . 1 1 20 20 SER HA H 1 4.959 0.009 . 1 . . . A 101 SER HA . 18084 1 130 . 1 1 20 20 SER HB2 H 1 4.451 0.003 . 2 . . . A 101 SER HB2 . 18084 1 131 . 1 1 20 20 SER HB3 H 1 4.008 0.004 . 2 . . . A 101 SER HB3 . 18084 1 132 . 1 1 20 20 SER CA C 13 55.629 0.164 . 1 . . . A 101 SER CA . 18084 1 133 . 1 1 20 20 SER CB C 13 66.984 0.036 . 1 . . . A 101 SER CB . 18084 1 134 . 1 1 20 20 SER N N 15 123.721 0.072 . 1 . . . A 101 SER N . 18084 1 135 . 1 1 21 21 ALA H H 1 9.212 0.004 . 1 . . . A 102 ALA H . 18084 1 136 . 1 1 21 21 ALA HA H 1 3.920 0.002 . 1 . . . A 102 ALA HA . 18084 1 137 . 1 1 21 21 ALA HB1 H 1 1.496 0.008 . 1 . . . A 102 ALA HB1 . 18084 1 138 . 1 1 21 21 ALA HB2 H 1 1.496 0.008 . 1 . . . A 102 ALA HB2 . 18084 1 139 . 1 1 21 21 ALA HB3 H 1 1.496 0.008 . 1 . . . A 102 ALA HB3 . 18084 1 140 . 1 1 21 21 ALA CA C 13 55.987 0.110 . 1 . . . A 102 ALA CA . 18084 1 141 . 1 1 21 21 ALA CB C 13 18.036 0.058 . 1 . . . A 102 ALA CB . 18084 1 142 . 1 1 21 21 ALA N N 15 123.086 0.042 . 1 . . . A 102 ALA N . 18084 1 143 . 1 1 22 22 ALA H H 1 8.234 0.003 . 1 . . . A 103 ALA H . 18084 1 144 . 1 1 22 22 ALA HA H 1 4.066 0.050 . 1 . . . A 103 ALA HA . 18084 1 145 . 1 1 22 22 ALA HB1 H 1 1.442 0.006 . 1 . . . A 103 ALA HB1 . 18084 1 146 . 1 1 22 22 ALA HB2 H 1 1.442 0.006 . 1 . . . A 103 ALA HB2 . 18084 1 147 . 1 1 22 22 ALA HB3 H 1 1.442 0.006 . 1 . . . A 103 ALA HB3 . 18084 1 148 . 1 1 22 22 ALA CA C 13 55.277 0.143 . 1 . . . A 103 ALA CA . 18084 1 149 . 1 1 22 22 ALA CB C 13 18.403 0.055 . 1 . . . A 103 ALA CB . 18084 1 150 . 1 1 22 22 ALA N N 15 118.515 0.024 . 1 . . . A 103 ALA N . 18084 1 151 . 1 1 23 23 GLU H H 1 7.863 0.004 . 1 . . . A 104 GLU H . 18084 1 152 . 1 1 23 23 GLU HA H 1 4.052 0.017 . 1 . . . A 104 GLU HA . 18084 1 153 . 1 1 23 23 GLU HB2 H 1 2.580 0.003 . 1 . . . A 104 GLU HB2 . 18084 1 154 . 1 1 23 23 GLU HB3 H 1 2.580 0.003 . 1 . . . A 104 GLU HB3 . 18084 1 155 . 1 1 23 23 GLU CA C 13 59.617 0.067 . 1 . . . A 104 GLU CA . 18084 1 156 . 1 1 23 23 GLU CB C 13 29.263 0.121 . 1 . . . A 104 GLU CB . 18084 1 157 . 1 1 23 23 GLU N N 15 120.368 0.035 . 1 . . . A 104 GLU N . 18084 1 158 . 1 1 24 24 LEU H H 1 8.502 0.005 . 1 . . . A 105 LEU H . 18084 1 159 . 1 1 24 24 LEU HA H 1 4.187 0.010 . 1 . . . A 105 LEU HA . 18084 1 160 . 1 1 24 24 LEU HB2 H 1 1.912 0.005 . 2 . . . A 105 LEU HB2 . 18084 1 161 . 1 1 24 24 LEU HB3 H 1 1.373 0.025 . 2 . . . A 105 LEU HB3 . 18084 1 162 . 1 1 24 24 LEU CA C 13 58.561 0.026 . 1 . . . A 105 LEU CA . 18084 1 163 . 1 1 24 24 LEU CB C 13 42.122 0.018 . 1 . . . A 105 LEU CB . 18084 1 164 . 1 1 24 24 LEU N N 15 121.416 0.105 . 1 . . . A 105 LEU N . 18084 1 165 . 1 1 25 25 ARG H H 1 8.691 0.006 . 1 . . . A 106 ARG H . 18084 1 166 . 1 1 25 25 ARG HA H 1 3.710 0.007 . 1 . . . A 106 ARG HA . 18084 1 167 . 1 1 25 25 ARG HB2 H 1 1.989 0.010 . 1 . . . A 106 ARG HB2 . 18084 1 168 . 1 1 25 25 ARG HB3 H 1 1.989 0.010 . 1 . . . A 106 ARG HB3 . 18084 1 169 . 1 1 25 25 ARG CA C 13 60.063 0.129 . 1 . . . A 106 ARG CA . 18084 1 170 . 1 1 25 25 ARG CB C 13 30.399 0.008 . 1 . . . A 106 ARG CB . 18084 1 171 . 1 1 25 25 ARG N N 15 118.344 0.020 . 1 . . . A 106 ARG N . 18084 1 172 . 1 1 26 26 HIS H H 1 7.960 0.002 . 1 . . . A 107 HIS H . 18084 1 173 . 1 1 26 26 HIS HA H 1 4.307 0.050 . 1 . . . A 107 HIS HA . 18084 1 174 . 1 1 26 26 HIS HB2 H 1 3.336 0.050 . 1 . . . A 107 HIS HB2 . 18084 1 175 . 1 1 26 26 HIS HB3 H 1 3.336 0.050 . 1 . . . A 107 HIS HB3 . 18084 1 176 . 1 1 26 26 HIS CA C 13 60.105 0.100 . 1 . . . A 107 HIS CA . 18084 1 177 . 1 1 26 26 HIS CB C 13 30.761 0.100 . 1 . . . A 107 HIS CB . 18084 1 178 . 1 1 26 26 HIS N N 15 119.487 0.070 . 1 . . . A 107 HIS N . 18084 1 179 . 1 1 27 27 VAL H H 1 7.896 0.030 . 1 . . . A 108 VAL H . 18084 1 180 . 1 1 27 27 VAL HA H 1 3.513 0.011 . 1 . . . A 108 VAL HA . 18084 1 181 . 1 1 27 27 VAL HB H 1 1.974 0.050 . 1 . . . A 108 VAL HB . 18084 1 182 . 1 1 27 27 VAL CA C 13 66.746 0.054 . 1 . . . A 108 VAL CA . 18084 1 183 . 1 1 27 27 VAL CB C 13 31.783 0.029 . 1 . . . A 108 VAL CB . 18084 1 184 . 1 1 27 27 VAL N N 15 119.546 0.413 . 1 . . . A 108 VAL N . 18084 1 185 . 1 1 28 28 MET H H 1 8.348 0.005 . 1 . . . A 109 MET H . 18084 1 186 . 1 1 28 28 MET HA H 1 4.359 0.004 . 1 . . . A 109 MET HA . 18084 1 187 . 1 1 28 28 MET HB2 H 1 2.075 0.025 . 1 . . . A 109 MET HB2 . 18084 1 188 . 1 1 28 28 MET HB3 H 1 2.075 0.025 . 1 . . . A 109 MET HB3 . 18084 1 189 . 1 1 28 28 MET CA C 13 57.020 0.013 . 1 . . . A 109 MET CA . 18084 1 190 . 1 1 28 28 MET CB C 13 29.108 0.185 . 1 . . . A 109 MET CB . 18084 1 191 . 1 1 28 28 MET N N 15 115.613 0.064 . 1 . . . A 109 MET N . 18084 1 192 . 1 1 29 29 THR H H 1 8.318 0.003 . 1 . . . A 110 THR H . 18084 1 193 . 1 1 29 29 THR HA H 1 4.115 0.050 . 1 . . . A 110 THR HA . 18084 1 194 . 1 1 29 29 THR CA C 13 66.511 0.084 . 1 . . . A 110 THR CA . 18084 1 195 . 1 1 29 29 THR CB C 13 68.667 0.059 . 1 . . . A 110 THR CB . 18084 1 196 . 1 1 29 29 THR N N 15 116.414 0.027 . 1 . . . A 110 THR N . 18084 1 197 . 1 1 30 30 ASN H H 1 7.792 0.006 . 1 . . . A 111 ASN H . 18084 1 198 . 1 1 30 30 ASN HA H 1 4.476 0.003 . 1 . . . A 111 ASN HA . 18084 1 199 . 1 1 30 30 ASN HB2 H 1 2.838 0.007 . 1 . . . A 111 ASN HB2 . 18084 1 200 . 1 1 30 30 ASN HB3 H 1 2.838 0.007 . 1 . . . A 111 ASN HB3 . 18084 1 201 . 1 1 30 30 ASN CA C 13 55.892 0.021 . 1 . . . A 111 ASN CA . 18084 1 202 . 1 1 30 30 ASN CB C 13 38.279 0.090 . 1 . . . A 111 ASN CB . 18084 1 203 . 1 1 30 30 ASN N N 15 123.002 0.052 . 1 . . . A 111 ASN N . 18084 1 204 . 1 1 31 31 LEU H H 1 7.788 0.005 . 1 . . . A 112 LEU H . 18084 1 205 . 1 1 31 31 LEU HA H 1 4.331 0.010 . 1 . . . A 112 LEU HA . 18084 1 206 . 1 1 31 31 LEU HB2 H 1 1.930 0.050 . 2 . . . A 112 LEU HB2 . 18084 1 207 . 1 1 31 31 LEU HB3 H 1 1.766 0.002 . 2 . . . A 112 LEU HB3 . 18084 1 208 . 1 1 31 31 LEU CA C 13 55.619 0.021 . 1 . . . A 112 LEU CA . 18084 1 209 . 1 1 31 31 LEU CB C 13 42.190 0.035 . 1 . . . A 112 LEU CB . 18084 1 210 . 1 1 31 31 LEU N N 15 119.010 0.047 . 1 . . . A 112 LEU N . 18084 1 211 . 1 1 32 32 GLY H H 1 7.816 0.002 . 1 . . . A 113 GLY H . 18084 1 212 . 1 1 32 32 GLY HA2 H 1 4.271 0.050 . 2 . . . A 113 GLY HA2 . 18084 1 213 . 1 1 32 32 GLY HA3 H 1 3.715 0.005 . 2 . . . A 113 GLY HA3 . 18084 1 214 . 1 1 32 32 GLY CA C 13 45.330 0.009 . 1 . . . A 113 GLY CA . 18084 1 215 . 1 1 32 32 GLY N N 15 106.844 0.032 . 1 . . . A 113 GLY N . 18084 1 216 . 1 1 33 33 GLU H H 1 7.888 0.009 . 1 . . . A 114 GLU H . 18084 1 217 . 1 1 33 33 GLU HA H 1 4.454 0.050 . 1 . . . A 114 GLU HA . 18084 1 218 . 1 1 33 33 GLU HB2 H 1 1.879 0.050 . 2 . . . A 114 GLU HB2 . 18084 1 219 . 1 1 33 33 GLU HB3 H 1 1.618 0.050 . 2 . . . A 114 GLU HB3 . 18084 1 220 . 1 1 33 33 GLU CA C 13 55.014 0.044 . 1 . . . A 114 GLU CA . 18084 1 221 . 1 1 33 33 GLU CB C 13 30.494 0.036 . 1 . . . A 114 GLU CB . 18084 1 222 . 1 1 33 33 GLU N N 15 120.325 0.043 . 1 . . . A 114 GLU N . 18084 1 223 . 1 1 34 34 LYS H H 1 8.576 0.006 . 1 . . . A 115 LYS H . 18084 1 224 . 1 1 34 34 LYS HA H 1 4.401 0.009 . 1 . . . A 115 LYS HA . 18084 1 225 . 1 1 34 34 LYS HB2 H 1 1.719 0.004 . 1 . . . A 115 LYS HB2 . 18084 1 226 . 1 1 34 34 LYS HB3 H 1 1.719 0.004 . 1 . . . A 115 LYS HB3 . 18084 1 227 . 1 1 34 34 LYS CA C 13 55.500 0.143 . 1 . . . A 115 LYS CA . 18084 1 228 . 1 1 34 34 LYS CB C 13 31.970 0.032 . 1 . . . A 115 LYS CB . 18084 1 229 . 1 1 34 34 LYS N N 15 125.103 0.026 . 1 . . . A 115 LYS N . 18084 1 230 . 1 1 35 35 LEU H H 1 8.002 0.003 . 1 . . . A 116 LEU H . 18084 1 231 . 1 1 35 35 LEU HA H 1 4.759 0.004 . 1 . . . A 116 LEU HA . 18084 1 232 . 1 1 35 35 LEU HB2 H 1 1.502 0.004 . 1 . . . A 116 LEU HB2 . 18084 1 233 . 1 1 35 35 LEU HB3 H 1 1.502 0.004 . 1 . . . A 116 LEU HB3 . 18084 1 234 . 1 1 35 35 LEU CA C 13 54.130 0.035 . 1 . . . A 116 LEU CA . 18084 1 235 . 1 1 35 35 LEU CB C 13 44.629 0.057 . 1 . . . A 116 LEU CB . 18084 1 236 . 1 1 35 35 LEU N N 15 124.861 0.042 . 1 . . . A 116 LEU N . 18084 1 237 . 1 1 36 36 THR H H 1 9.238 0.003 . 1 . . . A 117 THR H . 18084 1 238 . 1 1 36 36 THR HA H 1 4.601 0.141 . 1 . . . A 117 THR HA . 18084 1 239 . 1 1 36 36 THR HB H 1 4.457 0.050 . 1 . . . A 117 THR HB . 18084 1 240 . 1 1 36 36 THR CA C 13 60.777 0.004 . 1 . . . A 117 THR CA . 18084 1 241 . 1 1 36 36 THR CB C 13 71.180 0.032 . 1 . . . A 117 THR CB . 18084 1 242 . 1 1 36 36 THR N N 15 114.594 0.053 . 1 . . . A 117 THR N . 18084 1 243 . 1 1 37 37 ASP H H 1 8.854 0.002 . 1 . . . A 118 ASP H . 18084 1 244 . 1 1 37 37 ASP HA H 1 4.216 0.008 . 1 . . . A 118 ASP HA . 18084 1 245 . 1 1 37 37 ASP HB2 H 1 2.654 0.081 . 1 . . . A 118 ASP HB2 . 18084 1 246 . 1 1 37 37 ASP HB3 H 1 2.654 0.081 . 1 . . . A 118 ASP HB3 . 18084 1 247 . 1 1 37 37 ASP CA C 13 58.138 0.068 . 1 . . . A 118 ASP CA . 18084 1 248 . 1 1 37 37 ASP CB C 13 39.658 0.101 . 1 . . . A 118 ASP CB . 18084 1 249 . 1 1 37 37 ASP N N 15 121.017 0.061 . 1 . . . A 118 ASP N . 18084 1 250 . 1 1 38 38 GLU H H 1 8.629 0.006 . 1 . . . A 119 GLU H . 18084 1 251 . 1 1 38 38 GLU HA H 1 4.113 0.009 . 1 . . . A 119 GLU HA . 18084 1 252 . 1 1 38 38 GLU HB2 H 1 2.058 0.019 . 1 . . . A 119 GLU HB2 . 18084 1 253 . 1 1 38 38 GLU HB3 H 1 2.058 0.019 . 1 . . . A 119 GLU HB3 . 18084 1 254 . 1 1 38 38 GLU CA C 13 59.919 0.061 . 1 . . . A 119 GLU CA . 18084 1 255 . 1 1 38 38 GLU CB C 13 29.132 0.051 . 1 . . . A 119 GLU CB . 18084 1 256 . 1 1 38 38 GLU N N 15 119.262 0.064 . 1 . . . A 119 GLU N . 18084 1 257 . 1 1 39 39 GLU H H 1 8.097 0.003 . 1 . . . A 120 GLU H . 18084 1 258 . 1 1 39 39 GLU HA H 1 4.074 0.149 . 1 . . . A 120 GLU HA . 18084 1 259 . 1 1 39 39 GLU HB2 H 1 2.073 0.224 . 1 . . . A 120 GLU HB2 . 18084 1 260 . 1 1 39 39 GLU HB3 H 1 2.073 0.224 . 1 . . . A 120 GLU HB3 . 18084 1 261 . 1 1 39 39 GLU CA C 13 59.391 0.150 . 1 . . . A 120 GLU CA . 18084 1 262 . 1 1 39 39 GLU CB C 13 30.211 0.431 . 1 . . . A 120 GLU CB . 18084 1 263 . 1 1 39 39 GLU N N 15 118.567 0.041 . 1 . . . A 120 GLU N . 18084 1 264 . 1 1 40 40 VAL H H 1 7.969 0.004 . 1 . . . A 121 VAL H . 18084 1 265 . 1 1 40 40 VAL HA H 1 3.465 0.005 . 1 . . . A 121 VAL HA . 18084 1 266 . 1 1 40 40 VAL HB H 1 2.193 0.016 . 1 . . . A 121 VAL HB . 18084 1 267 . 1 1 40 40 VAL CA C 13 66.809 0.086 . 1 . . . A 121 VAL CA . 18084 1 268 . 1 1 40 40 VAL CB C 13 31.587 0.100 . 1 . . . A 121 VAL CB . 18084 1 269 . 1 1 40 40 VAL N N 15 120.686 0.050 . 1 . . . A 121 VAL N . 18084 1 270 . 1 1 41 41 ASP H H 1 7.972 0.005 . 1 . . . A 122 ASP H . 18084 1 271 . 1 1 41 41 ASP HA H 1 4.348 0.050 . 1 . . . A 122 ASP HA . 18084 1 272 . 1 1 41 41 ASP HB2 H 1 2.737 0.050 . 1 . . . A 122 ASP HB2 . 18084 1 273 . 1 1 41 41 ASP HB3 H 1 2.737 0.050 . 1 . . . A 122 ASP HB3 . 18084 1 274 . 1 1 41 41 ASP CA C 13 57.868 0.085 . 1 . . . A 122 ASP CA . 18084 1 275 . 1 1 41 41 ASP CB C 13 40.541 0.095 . 1 . . . A 122 ASP CB . 18084 1 276 . 1 1 41 41 ASP N N 15 119.330 0.045 . 1 . . . A 122 ASP N . 18084 1 277 . 1 1 42 42 GLU H H 1 8.016 0.021 . 1 . . . A 123 GLU H . 18084 1 278 . 1 1 42 42 GLU HA H 1 3.975 0.050 . 1 . . . A 123 GLU HA . 18084 1 279 . 1 1 42 42 GLU HB2 H 1 2.153 0.050 . 1 . . . A 123 GLU HB2 . 18084 1 280 . 1 1 42 42 GLU HB3 H 1 2.153 0.050 . 1 . . . A 123 GLU HB3 . 18084 1 281 . 1 1 42 42 GLU CA C 13 59.521 0.007 . 1 . . . A 123 GLU CA . 18084 1 282 . 1 1 42 42 GLU CB C 13 29.566 0.090 . 1 . . . A 123 GLU CB . 18084 1 283 . 1 1 42 42 GLU N N 15 119.682 0.105 . 1 . . . A 123 GLU N . 18084 1 284 . 1 1 43 43 MET H H 1 7.825 0.007 . 1 . . . A 124 MET H . 18084 1 285 . 1 1 43 43 MET HA H 1 4.123 0.050 . 1 . . . A 124 MET HA . 18084 1 286 . 1 1 43 43 MET HB2 H 1 2.131 0.011 . 1 . . . A 124 MET HB2 . 18084 1 287 . 1 1 43 43 MET HB3 H 1 2.131 0.011 . 1 . . . A 124 MET HB3 . 18084 1 288 . 1 1 43 43 MET CA C 13 60.111 0.100 . 1 . . . A 124 MET CA . 18084 1 289 . 1 1 43 43 MET CB C 13 33.358 0.100 . 1 . . . A 124 MET CB . 18084 1 290 . 1 1 43 43 MET N N 15 119.466 0.061 . 1 . . . A 124 MET N . 18084 1 291 . 1 1 44 44 ILE H H 1 7.952 0.006 . 1 . . . A 125 ILE H . 18084 1 292 . 1 1 44 44 ILE HA H 1 3.821 0.011 . 1 . . . A 125 ILE HA . 18084 1 293 . 1 1 44 44 ILE HB H 1 2.309 0.004 . 1 . . . A 125 ILE HB . 18084 1 294 . 1 1 44 44 ILE CA C 13 63.732 0.042 . 1 . . . A 125 ILE CA . 18084 1 295 . 1 1 44 44 ILE CB C 13 36.277 0.088 . 1 . . . A 125 ILE CB . 18084 1 296 . 1 1 44 44 ILE N N 15 119.195 0.022 . 1 . . . A 125 ILE N . 18084 1 297 . 1 1 45 45 ARG H H 1 8.492 0.006 . 1 . . . A 126 ARG H . 18084 1 298 . 1 1 45 45 ARG HA H 1 4.063 0.023 . 1 . . . A 126 ARG HA . 18084 1 299 . 1 1 45 45 ARG HB2 H 1 1.928 0.001 . 1 . . . A 126 ARG HB2 . 18084 1 300 . 1 1 45 45 ARG HB3 H 1 1.928 0.001 . 1 . . . A 126 ARG HB3 . 18084 1 301 . 1 1 45 45 ARG CA C 13 59.825 0.035 . 1 . . . A 126 ARG CA . 18084 1 302 . 1 1 45 45 ARG CB C 13 30.427 0.087 . 1 . . . A 126 ARG CB . 18084 1 303 . 1 1 45 45 ARG N N 15 118.673 0.080 . 1 . . . A 126 ARG N . 18084 1 304 . 1 1 46 46 GLU H H 1 7.944 0.005 . 1 . . . A 127 GLU H . 18084 1 305 . 1 1 46 46 GLU HA H 1 4.036 0.007 . 1 . . . A 127 GLU HA . 18084 1 306 . 1 1 46 46 GLU HB2 H 1 2.229 0.015 . 1 . . . A 127 GLU HB2 . 18084 1 307 . 1 1 46 46 GLU HB3 H 1 2.229 0.015 . 1 . . . A 127 GLU HB3 . 18084 1 308 . 1 1 46 46 GLU CA C 13 58.676 0.013 . 1 . . . A 127 GLU CA . 18084 1 309 . 1 1 46 46 GLU CB C 13 29.842 0.034 . 1 . . . A 127 GLU CB . 18084 1 310 . 1 1 46 46 GLU N N 15 116.432 0.044 . 1 . . . A 127 GLU N . 18084 1 311 . 1 1 47 47 ALA H H 1 7.195 0.002 . 1 . . . A 128 ALA H . 18084 1 312 . 1 1 47 47 ALA HA H 1 4.466 0.050 . 1 . . . A 128 ALA HA . 18084 1 313 . 1 1 47 47 ALA HB1 H 1 1.290 0.003 . 1 . . . A 128 ALA HB1 . 18084 1 314 . 1 1 47 47 ALA HB2 H 1 1.290 0.003 . 1 . . . A 128 ALA HB2 . 18084 1 315 . 1 1 47 47 ALA HB3 H 1 1.290 0.003 . 1 . . . A 128 ALA HB3 . 18084 1 316 . 1 1 47 47 ALA CA C 13 51.798 0.022 . 1 . . . A 128 ALA CA . 18084 1 317 . 1 1 47 47 ALA CB C 13 22.115 0.035 . 1 . . . A 128 ALA CB . 18084 1 318 . 1 1 47 47 ALA N N 15 118.021 0.055 . 1 . . . A 128 ALA N . 18084 1 319 . 1 1 48 48 ASP H H 1 8.024 0.003 . 1 . . . A 129 ASP H . 18084 1 320 . 1 1 48 48 ASP HA H 1 4.494 0.050 . 1 . . . A 129 ASP HA . 18084 1 321 . 1 1 48 48 ASP HB2 H 1 2.856 0.050 . 2 . . . A 129 ASP HB2 . 18084 1 322 . 1 1 48 48 ASP HB3 H 1 2.518 0.050 . 2 . . . A 129 ASP HB3 . 18084 1 323 . 1 1 48 48 ASP CA C 13 54.472 0.027 . 1 . . . A 129 ASP CA . 18084 1 324 . 1 1 48 48 ASP CB C 13 40.753 0.019 . 1 . . . A 129 ASP CB . 18084 1 325 . 1 1 48 48 ASP N N 15 117.984 0.043 . 1 . . . A 129 ASP N . 18084 1 326 . 1 1 49 49 ILE H H 1 8.302 0.009 . 1 . . . A 130 ILE H . 18084 1 327 . 1 1 49 49 ILE HA H 1 3.918 0.014 . 1 . . . A 130 ILE HA . 18084 1 328 . 1 1 49 49 ILE HB H 1 1.987 0.008 . 1 . . . A 130 ILE HB . 18084 1 329 . 1 1 49 49 ILE CA C 13 63.240 0.100 . 1 . . . A 130 ILE CA . 18084 1 330 . 1 1 49 49 ILE CB C 13 38.809 0.100 . 1 . . . A 130 ILE CB . 18084 1 331 . 1 1 49 49 ILE N N 15 127.861 0.047 . 1 . . . A 130 ILE N . 18084 1 332 . 1 1 50 50 ASP H H 1 8.350 0.005 . 1 . . . A 131 ASP H . 18084 1 333 . 1 1 50 50 ASP HA H 1 4.541 0.050 . 1 . . . A 131 ASP HA . 18084 1 334 . 1 1 50 50 ASP HB2 H 1 3.103 0.050 . 2 . . . A 131 ASP HB2 . 18084 1 335 . 1 1 50 50 ASP HB3 H 1 2.657 0.050 . 2 . . . A 131 ASP HB3 . 18084 1 336 . 1 1 50 50 ASP CA C 13 54.045 0.004 . 1 . . . A 131 ASP CA . 18084 1 337 . 1 1 50 50 ASP CB C 13 39.947 0.003 . 1 . . . A 131 ASP CB . 18084 1 338 . 1 1 50 50 ASP N N 15 116.838 0.068 . 1 . . . A 131 ASP N . 18084 1 339 . 1 1 51 51 GLY H H 1 7.634 0.004 . 1 . . . A 132 GLY H . 18084 1 340 . 1 1 51 51 GLY HA2 H 1 4.001 0.050 . 2 . . . A 132 GLY HA2 . 18084 1 341 . 1 1 51 51 GLY HA3 H 1 3.827 0.050 . 2 . . . A 132 GLY HA3 . 18084 1 342 . 1 1 51 51 GLY CA C 13 47.528 0.023 . 1 . . . A 132 GLY CA . 18084 1 343 . 1 1 51 51 GLY N N 15 108.737 0.070 . 1 . . . A 132 GLY N . 18084 1 344 . 1 1 52 52 ASP H H 1 8.390 0.005 . 1 . . . A 133 ASP H . 18084 1 345 . 1 1 52 52 ASP HA H 1 4.486 0.002 . 1 . . . A 133 ASP HA . 18084 1 346 . 1 1 52 52 ASP HB2 H 1 2.981 0.012 . 2 . . . A 133 ASP HB2 . 18084 1 347 . 1 1 52 52 ASP HB3 H 1 2.530 0.001 . 2 . . . A 133 ASP HB3 . 18084 1 348 . 1 1 52 52 ASP CA C 13 53.799 0.011 . 1 . . . A 133 ASP CA . 18084 1 349 . 1 1 52 52 ASP CB C 13 40.223 0.030 . 1 . . . A 133 ASP CB . 18084 1 350 . 1 1 52 52 ASP N N 15 120.912 0.042 . 1 . . . A 133 ASP N . 18084 1 351 . 1 1 53 53 GLY H H 1 10.276 0.003 . 1 . . . A 134 GLY H . 18084 1 352 . 1 1 53 53 GLY HA2 H 1 4.077 0.050 . 2 . . . A 134 GLY HA2 . 18084 1 353 . 1 1 53 53 GLY HA3 H 1 3.453 0.009 . 2 . . . A 134 GLY HA3 . 18084 1 354 . 1 1 53 53 GLY CA C 13 45.957 0.033 . 1 . . . A 134 GLY CA . 18084 1 355 . 1 1 53 53 GLY N N 15 112.792 0.045 . 1 . . . A 134 GLY N . 18084 1 356 . 1 1 54 54 GLN H H 1 7.993 0.004 . 1 . . . A 135 GLN H . 18084 1 357 . 1 1 54 54 GLN HA H 1 4.960 0.002 . 1 . . . A 135 GLN HA . 18084 1 358 . 1 1 54 54 GLN HB2 H 1 2.035 0.050 . 2 . . . A 135 GLN HB2 . 18084 1 359 . 1 1 54 54 GLN HB3 H 1 1.762 0.050 . 2 . . . A 135 GLN HB3 . 18084 1 360 . 1 1 54 54 GLN CA C 13 53.311 0.016 . 1 . . . A 135 GLN CA . 18084 1 361 . 1 1 54 54 GLN CB C 13 32.662 0.099 . 1 . . . A 135 GLN CB . 18084 1 362 . 1 1 54 54 GLN N N 15 115.190 0.027 . 1 . . . A 135 GLN N . 18084 1 363 . 1 1 55 55 VAL H H 1 9.081 0.006 . 1 . . . A 136 VAL H . 18084 1 364 . 1 1 55 55 VAL HA H 1 5.230 0.011 . 1 . . . A 136 VAL HA . 18084 1 365 . 1 1 55 55 VAL HB H 1 2.372 0.002 . 1 . . . A 136 VAL HB . 18084 1 366 . 1 1 55 55 VAL CA C 13 61.782 0.093 . 1 . . . A 136 VAL CA . 18084 1 367 . 1 1 55 55 VAL CB C 13 33.899 0.045 . 1 . . . A 136 VAL CB . 18084 1 368 . 1 1 55 55 VAL N N 15 125.623 0.039 . 1 . . . A 136 VAL N . 18084 1 369 . 1 1 56 56 ASN H H 1 9.602 0.010 . 1 . . . A 137 ASN H . 18084 1 370 . 1 1 56 56 ASN HA H 1 5.331 0.007 . 1 . . . A 137 ASN HA . 18084 1 371 . 1 1 56 56 ASN HB2 H 1 3.229 0.050 . 2 . . . A 137 ASN HB2 . 18084 1 372 . 1 1 56 56 ASN HB3 H 1 3.137 0.050 . 2 . . . A 137 ASN HB3 . 18084 1 373 . 1 1 56 56 ASN CA C 13 51.131 0.093 . 1 . . . A 137 ASN CA . 18084 1 374 . 1 1 56 56 ASN CB C 13 38.423 0.028 . 1 . . . A 137 ASN CB . 18084 1 375 . 1 1 56 56 ASN N N 15 129.390 0.071 . 1 . . . A 137 ASN N . 18084 1 376 . 1 1 57 57 TYR H H 1 8.361 0.003 . 1 . . . A 138 TYR H . 18084 1 377 . 1 1 57 57 TYR HA H 1 3.400 0.009 . 1 . . . A 138 TYR HA . 18084 1 378 . 1 1 57 57 TYR HB2 H 1 2.399 0.050 . 1 . . . A 138 TYR HB2 . 18084 1 379 . 1 1 57 57 TYR HB3 H 1 2.399 0.050 . 1 . . . A 138 TYR HB3 . 18084 1 380 . 1 1 57 57 TYR CA C 13 62.542 0.033 . 1 . . . A 138 TYR CA . 18084 1 381 . 1 1 57 57 TYR CB C 13 37.957 0.191 . 1 . . . A 138 TYR CB . 18084 1 382 . 1 1 57 57 TYR N N 15 118.471 0.053 . 1 . . . A 138 TYR N . 18084 1 383 . 1 1 58 58 GLU H H 1 8.061 0.004 . 1 . . . A 139 GLU H . 18084 1 384 . 1 1 58 58 GLU HA H 1 3.634 0.007 . 1 . . . A 139 GLU HA . 18084 1 385 . 1 1 58 58 GLU HB2 H 1 2.069 0.050 . 2 . . . A 139 GLU HB2 . 18084 1 386 . 1 1 58 58 GLU HB3 H 1 1.951 0.050 . 2 . . . A 139 GLU HB3 . 18084 1 387 . 1 1 58 58 GLU CA C 13 60.285 0.017 . 1 . . . A 139 GLU CA . 18084 1 388 . 1 1 58 58 GLU CB C 13 28.798 0.074 . 1 . . . A 139 GLU CB . 18084 1 389 . 1 1 58 58 GLU N N 15 118.571 0.026 . 1 . . . A 139 GLU N . 18084 1 390 . 1 1 59 59 GLU H H 1 8.699 0.002 . 1 . . . A 140 GLU H . 18084 1 391 . 1 1 59 59 GLU HA H 1 3.882 0.050 . 1 . . . A 140 GLU HA . 18084 1 392 . 1 1 59 59 GLU HB2 H 1 2.506 0.050 . 2 . . . A 140 GLU HB2 . 18084 1 393 . 1 1 59 59 GLU HB3 H 1 2.248 0.050 . 2 . . . A 140 GLU HB3 . 18084 1 394 . 1 1 59 59 GLU CA C 13 58.783 0.203 . 1 . . . A 140 GLU CA . 18084 1 395 . 1 1 59 59 GLU CB C 13 29.693 0.097 . 1 . . . A 140 GLU CB . 18084 1 396 . 1 1 59 59 GLU N N 15 119.901 0.075 . 1 . . . A 140 GLU N . 18084 1 397 . 1 1 60 60 PHE H H 1 8.604 0.005 . 1 . . . A 141 PHE H . 18084 1 398 . 1 1 60 60 PHE HA H 1 3.555 0.050 . 1 . . . A 141 PHE HA . 18084 1 399 . 1 1 60 60 PHE HB2 H 1 3.267 0.050 . 1 . . . A 141 PHE HB2 . 18084 1 400 . 1 1 60 60 PHE HB3 H 1 3.267 0.050 . 1 . . . A 141 PHE HB3 . 18084 1 401 . 1 1 60 60 PHE CA C 13 61.934 0.100 . 1 . . . A 141 PHE CA . 18084 1 402 . 1 1 60 60 PHE CB C 13 40.046 0.100 . 1 . . . A 141 PHE CB . 18084 1 403 . 1 1 60 60 PHE N N 15 123.530 0.047 . 1 . . . A 141 PHE N . 18084 1 404 . 1 1 61 61 VAL H H 1 8.728 0.006 . 1 . . . A 142 VAL H . 18084 1 405 . 1 1 61 61 VAL HA H 1 3.039 0.008 . 1 . . . A 142 VAL HA . 18084 1 406 . 1 1 61 61 VAL HB H 1 1.776 0.010 . 1 . . . A 142 VAL HB . 18084 1 407 . 1 1 61 61 VAL CA C 13 67.003 0.083 . 1 . . . A 142 VAL CA . 18084 1 408 . 1 1 61 61 VAL CB C 13 31.519 0.088 . 1 . . . A 142 VAL CB . 18084 1 409 . 1 1 61 61 VAL N N 15 119.574 0.020 . 1 . . . A 142 VAL N . 18084 1 410 . 1 1 62 62 GLN H H 1 7.528 0.008 . 1 . . . A 143 GLN H . 18084 1 411 . 1 1 62 62 GLN HA H 1 3.836 0.050 . 1 . . . A 143 GLN HA . 18084 1 412 . 1 1 62 62 GLN HB2 H 1 2.048 0.050 . 1 . . . A 143 GLN HB2 . 18084 1 413 . 1 1 62 62 GLN HB3 H 1 2.048 0.050 . 1 . . . A 143 GLN HB3 . 18084 1 414 . 1 1 62 62 GLN CA C 13 58.888 0.100 . 1 . . . A 143 GLN CA . 18084 1 415 . 1 1 62 62 GLN CB C 13 28.024 0.023 . 1 . . . A 143 GLN CB . 18084 1 416 . 1 1 62 62 GLN N N 15 118.463 0.037 . 1 . . . A 143 GLN N . 18084 1 417 . 1 1 63 63 MET H H 1 7.299 0.007 . 1 . . . A 144 MET H . 18084 1 418 . 1 1 63 63 MET HA H 1 4.188 0.008 . 1 . . . A 144 MET HA . 18084 1 419 . 1 1 63 63 MET HB2 H 1 1.611 0.050 . 1 . . . A 144 MET HB2 . 18084 1 420 . 1 1 63 63 MET HB3 H 1 1.611 0.050 . 1 . . . A 144 MET HB3 . 18084 1 421 . 1 1 63 63 MET CA C 13 56.830 0.165 . 1 . . . A 144 MET CA . 18084 1 422 . 1 1 63 63 MET CB C 13 31.919 0.133 . 1 . . . A 144 MET CB . 18084 1 423 . 1 1 63 63 MET N N 15 117.042 0.056 . 1 . . . A 144 MET N . 18084 1 424 . 1 1 64 64 MET H H 1 7.727 0.007 . 1 . . . A 145 MET H . 18084 1 425 . 1 1 64 64 MET HA H 1 4.297 0.017 . 1 . . . A 145 MET HA . 18084 1 426 . 1 1 64 64 MET HB2 H 1 1.752 0.020 . 1 . . . A 145 MET HB2 . 18084 1 427 . 1 1 64 64 MET HB3 H 1 1.752 0.020 . 1 . . . A 145 MET HB3 . 18084 1 428 . 1 1 64 64 MET CA C 13 55.443 0.033 . 1 . . . A 145 MET CA . 18084 1 429 . 1 1 64 64 MET CB C 13 33.556 0.041 . 1 . . . A 145 MET CB . 18084 1 430 . 1 1 64 64 MET N N 15 115.614 0.031 . 1 . . . A 145 MET N . 18084 1 431 . 1 1 65 65 THR H H 1 7.591 0.003 . 1 . . . A 146 THR H . 18084 1 432 . 1 1 65 65 THR HA H 1 4.283 0.019 . 1 . . . A 146 THR HA . 18084 1 433 . 1 1 65 65 THR CA C 13 62.323 0.076 . 1 . . . A 146 THR CA . 18084 1 434 . 1 1 65 65 THR CB C 13 70.214 0.022 . 1 . . . A 146 THR CB . 18084 1 435 . 1 1 65 65 THR N N 15 110.331 0.124 . 1 . . . A 146 THR N . 18084 1 436 . 1 1 66 66 ALA H H 1 7.564 0.003 . 1 . . . A 147 ALA H . 18084 1 437 . 1 1 66 66 ALA HA H 1 4.319 0.008 . 1 . . . A 147 ALA HA . 18084 1 438 . 1 1 66 66 ALA HB1 H 1 1.422 0.007 . 1 . . . A 147 ALA HB1 . 18084 1 439 . 1 1 66 66 ALA HB2 H 1 1.422 0.007 . 1 . . . A 147 ALA HB2 . 18084 1 440 . 1 1 66 66 ALA HB3 H 1 1.422 0.007 . 1 . . . A 147 ALA HB3 . 18084 1 441 . 1 1 66 66 ALA CA C 13 52.896 0.076 . 1 . . . A 147 ALA CA . 18084 1 442 . 1 1 66 66 ALA CB C 13 19.066 0.035 . 1 . . . A 147 ALA CB . 18084 1 443 . 1 1 66 66 ALA N N 15 126.381 0.078 . 1 . . . A 147 ALA N . 18084 1 444 . 1 1 67 67 LYS H H 1 7.710 0.003 . 1 . . . A 148 LYS H . 18084 1 445 . 1 1 67 67 LYS HA H 1 4.165 0.050 . 1 . . . A 148 LYS HA . 18084 1 446 . 1 1 67 67 LYS HB2 H 1 1.795 0.050 . 1 . . . A 148 LYS HB2 . 18084 1 447 . 1 1 67 67 LYS HB3 H 1 1.795 0.050 . 1 . . . A 148 LYS HB3 . 18084 1 448 . 1 1 67 67 LYS CA C 13 57.475 0.100 . 1 . . . A 148 LYS CA . 18084 1 449 . 1 1 67 67 LYS CB C 13 33.767 0.100 . 1 . . . A 148 LYS CB . 18084 1 450 . 1 1 67 67 LYS N N 15 125.684 0.054 . 1 . . . A 148 LYS N . 18084 1 stop_ save_