data_18082 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18082 _Entry.Title ; SOLUTION NMR-DERIVED STRUCTURE OF CALMODULIN N-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 . . . 18082 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' . 18082 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PROTEIN/PEPTIDE . 18082 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18082 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 157 18082 '15N chemical shifts' 78 18082 '1H chemical shifts' 295 18082 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' 18082 2 . . 2013-02-15 2011-11-15 update BMRB 'update entry citation' 18082 1 . . 2012-01-30 2011-11-15 original author 'original release' 18082 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18084 'Calmodulin C-lobe' 18082 PDB 2LLO 'BMRB Entry Tracking System' 18082 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18082 _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 . . . 18082 1 2 Zhigang Li . . . 18082 1 3 David Sacks . B. . 18082 1 4 James Ames . B. . 18082 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18082 _Assembly.ID 1 _Assembly.Name 'Calmodulin N-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 N-Lobe' 1 $Cal_N A . yes native no no . . . 18082 1 2 'ER alpha peptide' 2 $ER_alpha_pep B . no native no no . . . 18082 1 3 CA2_1 3 $entity_CA C . no native no no . . . 18082 1 4 CA2_2 3 $entity_CA D . no native no no . . . 18082 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cal_N _Entity.Sf_category entity _Entity.Sf_framecode Cal_N _Entity.Entry_ID 18082 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Calmodulin N-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 ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD ; _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 80 _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 8914.874 _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 18302 . "CaM N-terminal domain" . . . . . 96.25 77 100.00 100.00 2.17e-46 . . . . 18082 1 2 no BMRB 4174 . "N-terminal domain of calmodulin" . . . . . 100.00 81 100.00 100.00 2.15e-48 . . . . 18082 1 3 no PDB 1AK8 . "Nmr Solution Structure Of Cerium-Loaded Calmodulin Amino- Terminal Domain (Ce2-Tr1c), 23 Structures" . . . . . 93.75 76 100.00 100.00 8.34e-45 . . . . 18082 1 4 no PDB 1F70 . "Refined Solution Structure Of Calmodulin N-Terminal Domain" . . . . . 95.00 76 100.00 100.00 1.26e-45 . . . . 18082 1 5 no PDB 1J7O . "Solution Structure Of Calcium-calmodulin N-terminal Domain" . . . . . 93.75 76 100.00 100.00 6.86e-45 . . . . 18082 1 6 no PDB 1SW8 . "Solution Structure Of The N-Terminal Domain Of Human N60d Calmodulin Refined With Paramagnetism Based Strategy" . . . . . 98.75 79 98.73 100.00 6.84e-47 . . . . 18082 1 7 no PDB 2KUG . "Halothane Binds To Druggable Sites In Calcium-calmodulin: Solution Structure Of Halothane-cam N-terminal Domain" . . . . . 95.00 76 100.00 100.00 1.26e-45 . . . . 18082 1 8 no PDB 2LLO . "Solution Nmr-derived Structure Of Calmodulin N-lobe Bound With Er Alpha Peptide" . . . . . 100.00 80 100.00 100.00 2.21e-48 . . . . 18082 1 9 no PDB 2LQC . "Nmr Solution Structure Of A Ca2+-Calmodulin With A Binding Motif (Nscate) Peptide From The N-Terminal Cytoplasmic Domain Of The" . . . . . 96.25 77 100.00 100.00 2.17e-46 . . . . 18082 1 10 no PDB 2PQ3 . "N-Terminal Calmodulin Zn-Trapped Intermediate" . . . . . 95.00 76 100.00 100.00 1.26e-45 . . . . 18082 1 11 no PDB 3B32 . "Crystal Structure Of Calcium-Saturated Calmodulin N-Terminal Domain Fragment, Residues 1-75" . . . . . 93.75 75 100.00 100.00 8.12e-45 . . . . 18082 1 12 no PDB 3IFK . "Crystal Structure Of Calcium-Saturated Calmodulin N-Terminal Domain Fragment, Residues 1-90" . . . . . 100.00 90 100.00 100.00 1.96e-48 . . . . 18082 1 13 no PDB 3UCT . "Structure Of Mn2+-Bound N-Terminal Domain Of Calmodulin In The Presence Of Zn2+" . . . . . 98.75 79 100.00 100.00 9.74e-48 . . . . 18082 1 14 no PDB 3UCW . "Structure Of Mg2+ Bound N-Terminal Domain Of Calmodulin" . . . . . 98.75 79 100.00 100.00 9.74e-48 . . . . 18082 1 15 no PDB 3UCY . "Structure Of Mg2+ Bound N-Terminal Domain Of Calmodulin In The Presence Of Zn2+" . . . . . 98.75 79 100.00 100.00 9.74e-48 . . . . 18082 1 16 no PDB 4Q57 . "Crystal Structure Of The Plectin 1a Actin-binding Domain/n-terminal Domain Of Calmodulin Complex" . . . . . 81.25 65 100.00 100.00 2.29e-37 . . . . 18082 1 17 no EMBL CAA29381 . "unnamed protein product [Drosophila melanogaster]" . . . . . 72.50 58 100.00 100.00 3.59e-31 . . . . 18082 1 18 no EMBL CAB65357 . "putative calmodulin [Phallusia mammillata]" . . . . . 62.50 71 100.00 100.00 2.67e-26 . . . . 18082 1 19 no EMBL CCD82979 . "putative calmodulin [Schistosoma mansoni]" . . . . . 100.00 154 100.00 100.00 7.10e-48 . . . . 18082 1 20 no EMBL CUA69889 . "Calmodulin [Rhizoctonia solani]" . . . . . 100.00 137 97.50 100.00 2.28e-47 . . . . 18082 1 21 no GB AAH53790 . "Cam protein, partial [Xenopus laevis]" . . . . . 100.00 143 100.00 100.00 2.73e-50 . . . . 18082 1 22 no GB ABY16748 . "calmodulin 1 [Crassostrea ariakensis]" . . . . . 65.00 52 100.00 100.00 1.29e-27 . . . . 18082 1 23 no GB ABY16749 . "calmodulin 2 [Crassostrea gigas]" . . . . . 65.00 52 98.08 100.00 2.29e-27 . . . . 18082 1 24 no GB ABY16752 . "calmodulin 1 [Crassostrea sikamea]" . . . . . 65.00 52 100.00 100.00 1.29e-27 . . . . 18082 1 25 no GB ACH46202 . "putative calmodulin variant 1 [Taeniopygia guttata]" . . . . . 100.00 84 100.00 100.00 1.55e-48 . . . . 18082 1 26 no REF XP_001869424 . "calmodulin [Culex quinquefasciatus]" . . . . . 73.75 110 100.00 100.00 1.02e-31 . . . . 18082 1 27 no REF XP_001995129 . "GH22800 [Drosophila grimshawi]" . . . . . 100.00 122 100.00 100.00 4.14e-48 . . . . 18082 1 28 no REF XP_002772218 . "calmodulin, putative [Perkinsus marinus ATCC 50983]" . . . . . 76.25 85 100.00 100.00 3.62e-34 . . . . 18082 1 29 no REF XP_006032607 . "PREDICTED: probable calcium-binding protein CML28 [Alligator sinensis]" . . . . . 60.00 144 97.92 100.00 1.06e-23 . . . . 18082 1 30 no REF XP_006137175 . "PREDICTED: neo-calmodulin-like, partial [Pelodiscus sinensis]" . . . . . 86.25 80 100.00 100.00 9.84e-41 . . . . 18082 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 . ALA . 18082 1 2 . ASP . 18082 1 3 . GLN . 18082 1 4 . LEU . 18082 1 5 . THR . 18082 1 6 . GLU . 18082 1 7 . GLU . 18082 1 8 . GLN . 18082 1 9 . ILE . 18082 1 10 . ALA . 18082 1 11 . GLU . 18082 1 12 . PHE . 18082 1 13 . LYS . 18082 1 14 . GLU . 18082 1 15 . ALA . 18082 1 16 . PHE . 18082 1 17 . SER . 18082 1 18 . LEU . 18082 1 19 . PHE . 18082 1 20 . ASP . 18082 1 21 . LYS . 18082 1 22 . ASP . 18082 1 23 . GLY . 18082 1 24 . ASP . 18082 1 25 . GLY . 18082 1 26 . THR . 18082 1 27 . ILE . 18082 1 28 . THR . 18082 1 29 . THR . 18082 1 30 . LYS . 18082 1 31 . GLU . 18082 1 32 . LEU . 18082 1 33 . GLY . 18082 1 34 . THR . 18082 1 35 . VAL . 18082 1 36 . MET . 18082 1 37 . ARG . 18082 1 38 . SER . 18082 1 39 . LEU . 18082 1 40 . GLY . 18082 1 41 . GLN . 18082 1 42 . ASN . 18082 1 43 . PRO . 18082 1 44 . THR . 18082 1 45 . GLU . 18082 1 46 . ALA . 18082 1 47 . GLU . 18082 1 48 . LEU . 18082 1 49 . GLN . 18082 1 50 . ASP . 18082 1 51 . MET . 18082 1 52 . ILE . 18082 1 53 . ASN . 18082 1 54 . GLU . 18082 1 55 . VAL . 18082 1 56 . ASP . 18082 1 57 . ALA . 18082 1 58 . ASP . 18082 1 59 . GLY . 18082 1 60 . ASN . 18082 1 61 . GLY . 18082 1 62 . THR . 18082 1 63 . ILE . 18082 1 64 . ASP . 18082 1 65 . PHE . 18082 1 66 . PRO . 18082 1 67 . GLU . 18082 1 68 . PHE . 18082 1 69 . LEU . 18082 1 70 . THR . 18082 1 71 . MET . 18082 1 72 . MET . 18082 1 73 . ALA . 18082 1 74 . ARG . 18082 1 75 . LYS . 18082 1 76 . MET . 18082 1 77 . LYS . 18082 1 78 . ASP . 18082 1 79 . THR . 18082 1 80 . ASP . 18082 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 . ALA 1 1 18082 1 . ASP 2 2 18082 1 . GLN 3 3 18082 1 . LEU 4 4 18082 1 . THR 5 5 18082 1 . GLU 6 6 18082 1 . GLU 7 7 18082 1 . GLN 8 8 18082 1 . ILE 9 9 18082 1 . ALA 10 10 18082 1 . GLU 11 11 18082 1 . PHE 12 12 18082 1 . LYS 13 13 18082 1 . GLU 14 14 18082 1 . ALA 15 15 18082 1 . PHE 16 16 18082 1 . SER 17 17 18082 1 . LEU 18 18 18082 1 . PHE 19 19 18082 1 . ASP 20 20 18082 1 . LYS 21 21 18082 1 . ASP 22 22 18082 1 . GLY 23 23 18082 1 . ASP 24 24 18082 1 . GLY 25 25 18082 1 . THR 26 26 18082 1 . ILE 27 27 18082 1 . THR 28 28 18082 1 . THR 29 29 18082 1 . LYS 30 30 18082 1 . GLU 31 31 18082 1 . LEU 32 32 18082 1 . GLY 33 33 18082 1 . THR 34 34 18082 1 . VAL 35 35 18082 1 . MET 36 36 18082 1 . ARG 37 37 18082 1 . SER 38 38 18082 1 . LEU 39 39 18082 1 . GLY 40 40 18082 1 . GLN 41 41 18082 1 . ASN 42 42 18082 1 . PRO 43 43 18082 1 . THR 44 44 18082 1 . GLU 45 45 18082 1 . ALA 46 46 18082 1 . GLU 47 47 18082 1 . LEU 48 48 18082 1 . GLN 49 49 18082 1 . ASP 50 50 18082 1 . MET 51 51 18082 1 . ILE 52 52 18082 1 . ASN 53 53 18082 1 . GLU 54 54 18082 1 . VAL 55 55 18082 1 . ASP 56 56 18082 1 . ALA 57 57 18082 1 . ASP 58 58 18082 1 . GLY 59 59 18082 1 . ASN 60 60 18082 1 . GLY 61 61 18082 1 . THR 62 62 18082 1 . ILE 63 63 18082 1 . ASP 64 64 18082 1 . PHE 65 65 18082 1 . PRO 66 66 18082 1 . GLU 67 67 18082 1 . PHE 68 68 18082 1 . LEU 69 69 18082 1 . THR 70 70 18082 1 . MET 71 71 18082 1 . MET 72 72 18082 1 . ALA 73 73 18082 1 . ARG 74 74 18082 1 . LYS 75 75 18082 1 . MET 76 76 18082 1 . LYS 77 77 18082 1 . ASP 78 78 18082 1 . THR 79 79 18082 1 . ASP 80 80 18082 1 stop_ save_ save_ER_alpha_pep _Entity.Sf_category entity _Entity.Sf_framecode ER_alpha_pep _Entity.Entry_ID 18082 _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 . 18082 2 2 . ALA . 18082 2 3 . ALA . 18082 2 4 . ASN . 18082 2 5 . LEU . 18082 2 6 . TRP . 18082 2 7 . PRO . 18082 2 8 . SER . 18082 2 9 . PRO . 18082 2 10 . LEU . 18082 2 11 . MET . 18082 2 12 . ILE . 18082 2 13 . LYS . 18082 2 14 . ARG . 18082 2 15 . SER . 18082 2 16 . LYS . 18082 2 17 . LYS . 18082 2 18 . ASN . 18082 2 19 . SER . 18082 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 18082 2 . ALA 2 2 18082 2 . ALA 3 3 18082 2 . ASN 4 4 18082 2 . LEU 5 5 18082 2 . TRP 6 6 18082 2 . PRO 7 7 18082 2 . SER 8 8 18082 2 . PRO 9 9 18082 2 . LEU 10 10 18082 2 . MET 11 11 18082 2 . ILE 12 12 18082 2 . LYS 13 13 18082 2 . ARG 14 14 18082 2 . SER 15 15 18082 2 . LYS 16 16 18082 2 . LYS 17 17 18082 2 . ASN 18 18 18082 2 . SER 19 19 18082 2 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 18082 _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 18082 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 18082 3 CA 'Three letter code' 18082 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 18082 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 18082 _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_N . 8355 organism . 'Xenopus laevis' 'African clawed frog' . . Eukaryota Metazoa Xenopus laevis . . . . . . . . . . . . . 18082 1 2 2 $ER_alpha_pep . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 18082 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 18082 _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_N . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET15b . . . 18082 1 2 2 $ER_alpha_pep . 'chemical synthesis' . . . . . . . . . . . . . . . . 18082 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 18082 _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 18082 CA InChI=1S/Ca/q+2 InChI InChI 1.03 18082 CA [Ca++] SMILES CACTVS 3.341 18082 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 18082 CA [Ca+2] SMILES ACDLabs 10.04 18082 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 18082 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18082 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 18082 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18082 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 . 18082 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18082 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Cal_N '[U-100% 13C; U-100% 15N]' . . 1 $Cal_N . . 1 . . mM . . . . 18082 1 2 H20 'natural abundance' . . . . . . 90 . . % . . . . 18082 1 3 D20 'natural abundance' . . . . . . 10 . . % . . . . 18082 1 4 Tris-d11 'natural abundance' . . . . . . 20 . . mM . . . . 18082 1 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18082 1 6 CaCl2 'natural abundance' . . . . . . 5 . . mM . . . . 18082 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 18082 _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 18082 1 pH 7.0 . pH 18082 1 pressure 1 . atm 18082 1 temperature 310 . K 18082 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18082 _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' . . 18082 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18082 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18082 _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 . . 18082 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18082 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 18082 _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 18082 _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 . . . 18082 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 18082 _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 . . . . . . . . . . . . . . . . 18082 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18082 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18082 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 18082 _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 . . . . . . . . . 18082 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18082 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18082 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 18082 _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' . . . 18082 1 2 '3D CBCA(CO)NH' . . . 18082 1 3 '3D HNCACB' . . . 18082 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 ALA HA H 1 4.186 0.050 . 1 . . . A 1 ALA HA . 18082 1 2 . 1 1 1 1 ALA HB1 H 1 1.345 0.014 . 1 . . . A 1 ALA HB1 . 18082 1 3 . 1 1 1 1 ALA HB2 H 1 1.345 0.014 . 1 . . . A 1 ALA HB2 . 18082 1 4 . 1 1 1 1 ALA HB3 H 1 1.345 0.014 . 1 . . . A 1 ALA HB3 . 18082 1 5 . 1 1 1 1 ALA H H 1 8.303 0.097 . 1 . . . A 1 ALA H1 . 18082 1 6 . 1 1 1 1 ALA CA C 13 53.208 0.168 . 1 . . . A 1 ALA CA . 18082 1 7 . 1 1 1 1 ALA CB C 13 19.032 0.038 . 1 . . . A 1 ALA CB . 18082 1 8 . 1 1 1 1 ALA N N 15 123.752 0.183 . 1 . . . A 1 ALA N . 18082 1 9 . 1 1 2 2 ASP H H 1 8.039 0.050 . 1 . . . A 2 ASP H . 18082 1 10 . 1 1 2 2 ASP HA H 1 4.521 0.050 . 1 . . . A 2 ASP HA . 18082 1 11 . 1 1 2 2 ASP HB2 H 1 2.655 0.050 . 1 . . . A 2 ASP HB2 . 18082 1 12 . 1 1 2 2 ASP HB3 H 1 2.655 0.050 . 1 . . . A 2 ASP HB3 . 18082 1 13 . 1 1 2 2 ASP CA C 13 55.014 0.032 . 1 . . . A 2 ASP CA . 18082 1 14 . 1 1 2 2 ASP CB C 13 40.955 0.010 . 1 . . . A 2 ASP CB . 18082 1 15 . 1 1 2 2 ASP N N 15 117.390 0.014 . 1 . . . A 2 ASP N . 18082 1 16 . 1 1 3 3 GLN H H 1 7.949 0.050 . 1 . . . A 3 GLN H . 18082 1 17 . 1 1 3 3 GLN HA H 1 4.357 0.050 . 1 . . . A 3 GLN HA . 18082 1 18 . 1 1 3 3 GLN HB2 H 1 2.059 0.050 . 1 . . . A 3 GLN HB2 . 18082 1 19 . 1 1 3 3 GLN HB3 H 1 2.059 0.050 . 1 . . . A 3 GLN HB3 . 18082 1 20 . 1 1 3 3 GLN CA C 13 55.636 0.065 . 1 . . . A 3 GLN CA . 18082 1 21 . 1 1 3 3 GLN CB C 13 29.695 0.014 . 1 . . . A 3 GLN CB . 18082 1 22 . 1 1 3 3 GLN N N 15 118.072 0.022 . 1 . . . A 3 GLN N . 18082 1 23 . 1 1 4 4 LEU H H 1 7.841 0.050 . 1 . . . A 4 LEU H . 18082 1 24 . 1 1 4 4 LEU HA H 1 4.692 0.008 . 1 . . . A 4 LEU HA . 18082 1 25 . 1 1 4 4 LEU HB2 H 1 1.755 0.008 . 2 . . . A 4 LEU HB2 . 18082 1 26 . 1 1 4 4 LEU HB3 H 1 1.509 0.007 . 2 . . . A 4 LEU HB3 . 18082 1 27 . 1 1 4 4 LEU CA C 13 54.358 0.065 . 1 . . . A 4 LEU CA . 18082 1 28 . 1 1 4 4 LEU CB C 13 43.712 0.014 . 1 . . . A 4 LEU CB . 18082 1 29 . 1 1 4 4 LEU N N 15 121.793 0.015 . 1 . . . A 4 LEU N . 18082 1 30 . 1 1 5 5 THR H H 1 8.625 0.050 . 1 . . . A 5 THR H . 18082 1 31 . 1 1 5 5 THR HA H 1 4.772 0.050 . 1 . . . A 5 THR HA . 18082 1 32 . 1 1 5 5 THR HB H 1 4.467 0.050 . 1 . . . A 5 THR HB . 18082 1 33 . 1 1 5 5 THR CA C 13 60.388 0.100 . 1 . . . A 5 THR CA . 18082 1 34 . 1 1 5 5 THR CB C 13 71.243 0.049 . 1 . . . A 5 THR CB . 18082 1 35 . 1 1 5 5 THR N N 15 112.587 0.017 . 1 . . . A 5 THR N . 18082 1 36 . 1 1 6 6 GLU H H 1 8.995 0.001 . 1 . . . A 6 GLU H . 18082 1 37 . 1 1 6 6 GLU HA H 1 3.976 0.050 . 1 . . . A 6 GLU HA . 18082 1 38 . 1 1 6 6 GLU HB2 H 1 2.058 0.050 . 1 . . . A 6 GLU HB2 . 18082 1 39 . 1 1 6 6 GLU HB3 H 1 2.058 0.050 . 1 . . . A 6 GLU HB3 . 18082 1 40 . 1 1 6 6 GLU CA C 13 60.180 0.001 . 1 . . . A 6 GLU CA . 18082 1 41 . 1 1 6 6 GLU CB C 13 29.285 0.015 . 1 . . . A 6 GLU CB . 18082 1 42 . 1 1 6 6 GLU N N 15 120.574 0.018 . 1 . . . A 6 GLU N . 18082 1 43 . 1 1 7 7 GLU H H 1 8.678 0.001 . 1 . . . A 7 GLU H . 18082 1 44 . 1 1 7 7 GLU HA H 1 4.063 0.050 . 1 . . . A 7 GLU HA . 18082 1 45 . 1 1 7 7 GLU HB2 H 1 2.015 0.050 . 1 . . . A 7 GLU HB2 . 18082 1 46 . 1 1 7 7 GLU HB3 H 1 2.015 0.050 . 1 . . . A 7 GLU HB3 . 18082 1 47 . 1 1 7 7 GLU CA C 13 60.062 0.055 . 1 . . . A 7 GLU CA . 18082 1 48 . 1 1 7 7 GLU CB C 13 29.198 0.100 . 1 . . . A 7 GLU CB . 18082 1 49 . 1 1 7 7 GLU N N 15 119.338 0.013 . 1 . . . A 7 GLU N . 18082 1 50 . 1 1 8 8 GLN H H 1 7.684 0.001 . 1 . . . A 8 GLN H . 18082 1 51 . 1 1 8 8 GLN HA H 1 3.874 0.050 . 1 . . . A 8 GLN HA . 18082 1 52 . 1 1 8 8 GLN HB2 H 1 2.373 0.050 . 2 . . . A 8 GLN HB2 . 18082 1 53 . 1 1 8 8 GLN HB3 H 1 1.603 0.050 . 2 . . . A 8 GLN HB3 . 18082 1 54 . 1 1 8 8 GLN CA C 13 58.626 0.045 . 1 . . . A 8 GLN CA . 18082 1 55 . 1 1 8 8 GLN CB C 13 29.201 0.007 . 1 . . . A 8 GLN CB . 18082 1 56 . 1 1 8 8 GLN N N 15 120.308 0.012 . 1 . . . A 8 GLN N . 18082 1 57 . 1 1 9 9 ILE H H 1 8.339 0.050 . 1 . . . A 9 ILE H . 18082 1 58 . 1 1 9 9 ILE HA H 1 3.675 0.003 . 1 . . . A 9 ILE HA . 18082 1 59 . 1 1 9 9 ILE HB H 1 1.973 0.050 . 1 . . . A 9 ILE HB . 18082 1 60 . 1 1 9 9 ILE CA C 13 66.241 0.018 . 1 . . . A 9 ILE CA . 18082 1 61 . 1 1 9 9 ILE CB C 13 37.702 0.018 . 1 . . . A 9 ILE CB . 18082 1 62 . 1 1 9 9 ILE N N 15 119.371 0.015 . 1 . . . A 9 ILE N . 18082 1 63 . 1 1 10 10 ALA H H 1 8.048 0.002 . 1 . . . A 10 ALA H . 18082 1 64 . 1 1 10 10 ALA HA H 1 4.118 0.050 . 1 . . . A 10 ALA HA . 18082 1 65 . 1 1 10 10 ALA HB1 H 1 1.521 0.013 . 1 . . . A 10 ALA HB1 . 18082 1 66 . 1 1 10 10 ALA HB2 H 1 1.521 0.013 . 1 . . . A 10 ALA HB2 . 18082 1 67 . 1 1 10 10 ALA HB3 H 1 1.521 0.013 . 1 . . . A 10 ALA HB3 . 18082 1 68 . 1 1 10 10 ALA CA C 13 55.648 0.040 . 1 . . . A 10 ALA CA . 18082 1 69 . 1 1 10 10 ALA CB C 13 17.908 0.019 . 1 . . . A 10 ALA CB . 18082 1 70 . 1 1 10 10 ALA N N 15 121.339 0.037 . 1 . . . A 10 ALA N . 18082 1 71 . 1 1 11 11 GLU H H 1 7.792 0.004 . 1 . . . A 11 GLU H . 18082 1 72 . 1 1 11 11 GLU HA H 1 4.187 0.050 . 1 . . . A 11 GLU HA . 18082 1 73 . 1 1 11 11 GLU HB2 H 1 2.024 0.050 . 1 . . . A 11 GLU HB2 . 18082 1 74 . 1 1 11 11 GLU HB3 H 1 2.024 0.050 . 1 . . . A 11 GLU HB3 . 18082 1 75 . 1 1 11 11 GLU CA C 13 59.577 0.002 . 1 . . . A 11 GLU CA . 18082 1 76 . 1 1 11 11 GLU CB C 13 29.306 0.009 . 1 . . . A 11 GLU CB . 18082 1 77 . 1 1 11 11 GLU CG C 13 36.554 0.100 . 1 . . . A 11 GLU CG . 18082 1 78 . 1 1 11 11 GLU N N 15 119.886 0.042 . 1 . . . A 11 GLU N . 18082 1 79 . 1 1 12 12 PHE H H 1 8.527 0.002 . 1 . . . A 12 PHE H . 18082 1 80 . 1 1 12 12 PHE HA H 1 5.011 0.004 . 1 . . . A 12 PHE HA . 18082 1 81 . 1 1 12 12 PHE HB2 H 1 3.478 0.050 . 1 . . . A 12 PHE HB2 . 18082 1 82 . 1 1 12 12 PHE HB3 H 1 3.478 0.050 . 1 . . . A 12 PHE HB3 . 18082 1 83 . 1 1 12 12 PHE CA C 13 59.173 0.041 . 1 . . . A 12 PHE CA . 18082 1 84 . 1 1 12 12 PHE CB C 13 37.617 0.001 . 1 . . . A 12 PHE CB . 18082 1 85 . 1 1 12 12 PHE N N 15 119.957 0.028 . 1 . . . A 12 PHE N . 18082 1 86 . 1 1 13 13 LYS H H 1 9.246 0.050 . 1 . . . A 13 LYS H . 18082 1 87 . 1 1 13 13 LYS HA H 1 4.015 0.050 . 1 . . . A 13 LYS HA . 18082 1 88 . 1 1 13 13 LYS HB2 H 1 1.930 0.050 . 1 . . . A 13 LYS HB2 . 18082 1 89 . 1 1 13 13 LYS HB3 H 1 1.930 0.050 . 1 . . . A 13 LYS HB3 . 18082 1 90 . 1 1 13 13 LYS CA C 13 60.169 0.047 . 1 . . . A 13 LYS CA . 18082 1 91 . 1 1 13 13 LYS CB C 13 31.986 0.007 . 1 . . . A 13 LYS CB . 18082 1 92 . 1 1 13 13 LYS N N 15 123.937 0.028 . 1 . . . A 13 LYS N . 18082 1 93 . 1 1 14 14 GLU H H 1 7.956 0.003 . 1 . . . A 14 GLU H . 18082 1 94 . 1 1 14 14 GLU HA H 1 4.130 0.050 . 1 . . . A 14 GLU HA . 18082 1 95 . 1 1 14 14 GLU HB2 H 1 2.241 0.015 . 1 . . . A 14 GLU HB2 . 18082 1 96 . 1 1 14 14 GLU HB3 H 1 2.241 0.015 . 1 . . . A 14 GLU HB3 . 18082 1 97 . 1 1 14 14 GLU CA C 13 59.653 0.028 . 1 . . . A 14 GLU CA . 18082 1 98 . 1 1 14 14 GLU CB C 13 29.125 0.133 . 1 . . . A 14 GLU CB . 18082 1 99 . 1 1 14 14 GLU CG C 13 36.345 0.072 . 1 . . . A 14 GLU CG . 18082 1 100 . 1 1 14 14 GLU N N 15 120.885 0.026 . 1 . . . A 14 GLU N . 18082 1 101 . 1 1 15 15 ALA H H 1 8.129 0.002 . 1 . . . A 15 ALA H . 18082 1 102 . 1 1 15 15 ALA HA H 1 4.257 0.050 . 1 . . . A 15 ALA HA . 18082 1 103 . 1 1 15 15 ALA HB1 H 1 2.045 0.004 . 1 . . . A 15 ALA HB1 . 18082 1 104 . 1 1 15 15 ALA HB2 H 1 2.045 0.004 . 1 . . . A 15 ALA HB2 . 18082 1 105 . 1 1 15 15 ALA HB3 H 1 2.045 0.004 . 1 . . . A 15 ALA HB3 . 18082 1 106 . 1 1 15 15 ALA CA C 13 55.565 0.015 . 1 . . . A 15 ALA CA . 18082 1 107 . 1 1 15 15 ALA CB C 13 18.237 0.039 . 1 . . . A 15 ALA CB . 18082 1 108 . 1 1 15 15 ALA N N 15 121.878 0.023 . 1 . . . A 15 ALA N . 18082 1 109 . 1 1 16 16 PHE H H 1 8.800 0.001 . 1 . . . A 16 PHE H . 18082 1 110 . 1 1 16 16 PHE HA H 1 3.326 0.050 . 1 . . . A 16 PHE HA . 18082 1 111 . 1 1 16 16 PHE HB2 H 1 3.006 0.050 . 1 . . . A 16 PHE HB2 . 18082 1 112 . 1 1 16 16 PHE HB3 H 1 3.006 0.050 . 1 . . . A 16 PHE HB3 . 18082 1 113 . 1 1 16 16 PHE CA C 13 62.270 0.047 . 1 . . . A 16 PHE CA . 18082 1 114 . 1 1 16 16 PHE CB C 13 39.695 0.056 . 1 . . . A 16 PHE CB . 18082 1 115 . 1 1 16 16 PHE N N 15 118.993 0.023 . 1 . . . A 16 PHE N . 18082 1 116 . 1 1 17 17 SER H H 1 8.062 0.001 . 1 . . . A 17 SER H . 18082 1 117 . 1 1 17 17 SER HA H 1 4.166 0.050 . 1 . . . A 17 SER HA . 18082 1 118 . 1 1 17 17 SER HB2 H 1 4.038 0.050 . 1 . . . A 17 SER HB2 . 18082 1 119 . 1 1 17 17 SER HB3 H 1 4.038 0.050 . 1 . . . A 17 SER HB3 . 18082 1 120 . 1 1 17 17 SER CA C 13 61.564 0.043 . 1 . . . A 17 SER CA . 18082 1 121 . 1 1 17 17 SER CB C 13 63.457 0.012 . 1 . . . A 17 SER CB . 18082 1 122 . 1 1 17 17 SER N N 15 113.609 0.027 . 1 . . . A 17 SER N . 18082 1 123 . 1 1 18 18 LEU H H 1 7.452 0.001 . 1 . . . A 18 LEU H . 18082 1 124 . 1 1 18 18 LEU HA H 1 4.005 0.004 . 1 . . . A 18 LEU HA . 18082 1 125 . 1 1 18 18 LEU HB2 H 1 1.824 0.001 . 2 . . . A 18 LEU HB2 . 18082 1 126 . 1 1 18 18 LEU HB3 H 1 1.416 0.050 . 2 . . . A 18 LEU HB3 . 18082 1 127 . 1 1 18 18 LEU CA C 13 57.028 0.097 . 1 . . . A 18 LEU CA . 18082 1 128 . 1 1 18 18 LEU CB C 13 41.523 0.051 . 1 . . . A 18 LEU CB . 18082 1 129 . 1 1 18 18 LEU N N 15 120.325 0.014 . 1 . . . A 18 LEU N . 18082 1 130 . 1 1 19 19 PHE H H 1 7.187 0.001 . 1 . . . A 19 PHE H . 18082 1 131 . 1 1 19 19 PHE HA H 1 4.245 0.050 . 1 . . . A 19 PHE HA . 18082 1 132 . 1 1 19 19 PHE HB2 H 1 2.760 0.050 . 1 . . . A 19 PHE HB2 . 18082 1 133 . 1 1 19 19 PHE HB3 H 1 2.760 0.050 . 1 . . . A 19 PHE HB3 . 18082 1 134 . 1 1 19 19 PHE CA C 13 59.530 0.020 . 1 . . . A 19 PHE CA . 18082 1 135 . 1 1 19 19 PHE CB C 13 41.928 0.015 . 1 . . . A 19 PHE CB . 18082 1 136 . 1 1 19 19 PHE N N 15 113.738 0.039 . 1 . . . A 19 PHE N . 18082 1 137 . 1 1 20 20 ASP H H 1 7.733 0.001 . 1 . . . A 20 ASP H . 18082 1 138 . 1 1 20 20 ASP HA H 1 4.565 0.050 . 1 . . . A 20 ASP HA . 18082 1 139 . 1 1 20 20 ASP HB2 H 1 2.329 0.005 . 2 . . . A 20 ASP HB2 . 18082 1 140 . 1 1 20 20 ASP HB3 H 1 1.501 0.005 . 2 . . . A 20 ASP HB3 . 18082 1 141 . 1 1 20 20 ASP CA C 13 52.488 0.038 . 1 . . . A 20 ASP CA . 18082 1 142 . 1 1 20 20 ASP CB C 13 39.280 0.011 . 1 . . . A 20 ASP CB . 18082 1 143 . 1 1 20 20 ASP N N 15 116.566 0.017 . 1 . . . A 20 ASP N . 18082 1 144 . 1 1 21 21 LYS H H 1 7.668 0.050 . 1 . . . A 21 LYS H . 18082 1 145 . 1 1 21 21 LYS HA H 1 3.987 0.050 . 1 . . . A 21 LYS HA . 18082 1 146 . 1 1 21 21 LYS HB2 H 1 1.917 0.050 . 1 . . . A 21 LYS HB2 . 18082 1 147 . 1 1 21 21 LYS HB3 H 1 1.917 0.050 . 1 . . . A 21 LYS HB3 . 18082 1 148 . 1 1 21 21 LYS CA C 13 58.353 0.004 . 1 . . . A 21 LYS CA . 18082 1 149 . 1 1 21 21 LYS CB C 13 32.514 0.007 . 1 . . . A 21 LYS CB . 18082 1 150 . 1 1 21 21 LYS N N 15 124.387 0.024 . 1 . . . A 21 LYS N . 18082 1 151 . 1 1 22 22 ASP H H 1 8.135 0.050 . 1 . . . A 22 ASP H . 18082 1 152 . 1 1 22 22 ASP HA H 1 4.594 0.050 . 1 . . . A 22 ASP HA . 18082 1 153 . 1 1 22 22 ASP HB2 H 1 3.074 0.050 . 2 . . . A 22 ASP HB2 . 18082 1 154 . 1 1 22 22 ASP HB3 H 1 2.613 0.050 . 2 . . . A 22 ASP HB3 . 18082 1 155 . 1 1 22 22 ASP CA C 13 52.934 0.016 . 1 . . . A 22 ASP CA . 18082 1 156 . 1 1 22 22 ASP CB C 13 39.645 0.014 . 1 . . . A 22 ASP CB . 18082 1 157 . 1 1 22 22 ASP N N 15 114.142 0.025 . 1 . . . A 22 ASP N . 18082 1 158 . 1 1 23 23 GLY H H 1 7.683 0.001 . 1 . . . A 23 GLY H . 18082 1 159 . 1 1 23 23 GLY HA2 H 1 3.891 0.050 . 1 . . . A 23 GLY HA2 . 18082 1 160 . 1 1 23 23 GLY HA3 H 1 3.891 0.050 . 1 . . . A 23 GLY HA3 . 18082 1 161 . 1 1 23 23 GLY CA C 13 47.308 0.006 . 1 . . . A 23 GLY CA . 18082 1 162 . 1 1 23 23 GLY N N 15 109.286 0.026 . 1 . . . A 23 GLY N . 18082 1 163 . 1 1 24 24 ASP H H 1 8.477 0.050 . 1 . . . A 24 ASP H . 18082 1 164 . 1 1 24 24 ASP HA H 1 4.525 0.050 . 1 . . . A 24 ASP HA . 18082 1 165 . 1 1 24 24 ASP HB2 H 1 3.047 0.050 . 2 . . . A 24 ASP HB2 . 18082 1 166 . 1 1 24 24 ASP HB3 H 1 2.478 0.050 . 2 . . . A 24 ASP HB3 . 18082 1 167 . 1 1 24 24 ASP CA C 13 53.891 0.049 . 1 . . . A 24 ASP CA . 18082 1 168 . 1 1 24 24 ASP CB C 13 40.513 0.100 . 1 . . . A 24 ASP CB . 18082 1 169 . 1 1 24 24 ASP N N 15 120.949 0.025 . 1 . . . A 24 ASP N . 18082 1 170 . 1 1 25 25 GLY H H 1 10.567 0.050 . 1 . . . A 25 GLY H . 18082 1 171 . 1 1 25 25 GLY HA2 H 1 4.412 0.050 . 2 . . . A 25 GLY HA2 . 18082 1 172 . 1 1 25 25 GLY HA3 H 1 3.738 0.050 . 2 . . . A 25 GLY HA3 . 18082 1 173 . 1 1 25 25 GLY CA C 13 45.496 0.001 . 1 . . . A 25 GLY CA . 18082 1 174 . 1 1 25 25 GLY N N 15 112.905 0.015 . 1 . . . A 25 GLY N . 18082 1 175 . 1 1 26 26 THR H H 1 8.238 0.050 . 1 . . . A 26 THR H . 18082 1 176 . 1 1 26 26 THR HA H 1 5.421 0.001 . 1 . . . A 26 THR HA . 18082 1 177 . 1 1 26 26 THR HB H 1 3.878 0.050 . 1 . . . A 26 THR HB . 18082 1 178 . 1 1 26 26 THR CA C 13 59.692 0.009 . 1 . . . A 26 THR CA . 18082 1 179 . 1 1 26 26 THR CB C 13 72.792 0.028 . 1 . . . A 26 THR CB . 18082 1 180 . 1 1 26 26 THR N N 15 112.165 0.023 . 1 . . . A 26 THR N . 18082 1 181 . 1 1 27 27 ILE H H 1 9.970 0.001 . 1 . . . A 27 ILE H . 18082 1 182 . 1 1 27 27 ILE HA H 1 4.846 0.003 . 1 . . . A 27 ILE HA . 18082 1 183 . 1 1 27 27 ILE HB H 1 1.856 0.004 . 1 . . . A 27 ILE HB . 18082 1 184 . 1 1 27 27 ILE CA C 13 61.302 0.026 . 1 . . . A 27 ILE CA . 18082 1 185 . 1 1 27 27 ILE CB C 13 40.312 0.043 . 1 . . . A 27 ILE CB . 18082 1 186 . 1 1 27 27 ILE N N 15 126.801 0.032 . 1 . . . A 27 ILE N . 18082 1 187 . 1 1 28 28 THR H H 1 8.356 0.050 . 1 . . . A 28 THR H . 18082 1 188 . 1 1 28 28 THR HA H 1 4.921 0.034 . 1 . . . A 28 THR HA . 18082 1 189 . 1 1 28 28 THR HB H 1 4.818 0.002 . 1 . . . A 28 THR HB . 18082 1 190 . 1 1 28 28 THR CA C 13 59.359 0.034 . 1 . . . A 28 THR CA . 18082 1 191 . 1 1 28 28 THR CB C 13 72.614 0.036 . 1 . . . A 28 THR CB . 18082 1 192 . 1 1 28 28 THR N N 15 116.315 0.019 . 1 . . . A 28 THR N . 18082 1 193 . 1 1 29 29 THR H H 1 9.115 0.001 . 1 . . . A 29 THR H . 18082 1 194 . 1 1 29 29 THR HA H 1 3.748 0.002 . 1 . . . A 29 THR HA . 18082 1 195 . 1 1 29 29 THR HB H 1 4.184 0.050 . 1 . . . A 29 THR HB . 18082 1 196 . 1 1 29 29 THR CA C 13 66.445 0.021 . 1 . . . A 29 THR CA . 18082 1 197 . 1 1 29 29 THR CB C 13 68.069 0.026 . 1 . . . A 29 THR CB . 18082 1 198 . 1 1 29 29 THR N N 15 113.124 0.017 . 1 . . . A 29 THR N . 18082 1 199 . 1 1 30 30 LYS H H 1 7.639 0.050 . 1 . . . A 30 LYS H . 18082 1 200 . 1 1 30 30 LYS HA H 1 4.106 0.050 . 1 . . . A 30 LYS HA . 18082 1 201 . 1 1 30 30 LYS HB2 H 1 1.834 0.050 . 1 . . . A 30 LYS HB2 . 18082 1 202 . 1 1 30 30 LYS HB3 H 1 1.834 0.050 . 1 . . . A 30 LYS HB3 . 18082 1 203 . 1 1 30 30 LYS CA C 13 59.216 0.022 . 1 . . . A 30 LYS CA . 18082 1 204 . 1 1 30 30 LYS CB C 13 32.546 0.001 . 1 . . . A 30 LYS CB . 18082 1 205 . 1 1 30 30 LYS N N 15 120.485 0.026 . 1 . . . A 30 LYS N . 18082 1 206 . 1 1 31 31 GLU H H 1 7.693 0.050 . 1 . . . A 31 GLU H . 18082 1 207 . 1 1 31 31 GLU HA H 1 4.003 0.050 . 1 . . . A 31 GLU HA . 18082 1 208 . 1 1 31 31 GLU HB2 H 1 2.766 0.050 . 2 . . . A 31 GLU HB2 . 18082 1 209 . 1 1 31 31 GLU HB3 H 1 2.402 0.050 . 2 . . . A 31 GLU HB3 . 18082 1 210 . 1 1 31 31 GLU CA C 13 59.642 0.036 . 1 . . . A 31 GLU CA . 18082 1 211 . 1 1 31 31 GLU CB C 13 29.605 0.033 . 1 . . . A 31 GLU CB . 18082 1 212 . 1 1 31 31 GLU N N 15 121.786 0.016 . 1 . . . A 31 GLU N . 18082 1 213 . 1 1 32 32 LEU H H 1 8.585 0.001 . 1 . . . A 32 LEU H . 18082 1 214 . 1 1 32 32 LEU HA H 1 4.093 0.003 . 1 . . . A 32 LEU HA . 18082 1 215 . 1 1 32 32 LEU HB2 H 1 1.812 0.001 . 2 . . . A 32 LEU HB2 . 18082 1 216 . 1 1 32 32 LEU HB3 H 1 1.239 0.008 . 2 . . . A 32 LEU HB3 . 18082 1 217 . 1 1 32 32 LEU CA C 13 58.340 0.057 . 1 . . . A 32 LEU CA . 18082 1 218 . 1 1 32 32 LEU CB C 13 42.173 0.017 . 1 . . . A 32 LEU CB . 18082 1 219 . 1 1 32 32 LEU N N 15 120.699 0.016 . 1 . . . A 32 LEU N . 18082 1 220 . 1 1 33 33 GLY H H 1 8.715 0.001 . 1 . . . A 33 GLY H . 18082 1 221 . 1 1 33 33 GLY HA2 H 1 3.936 0.050 . 2 . . . A 33 GLY HA2 . 18082 1 222 . 1 1 33 33 GLY HA3 H 1 3.498 0.050 . 2 . . . A 33 GLY HA3 . 18082 1 223 . 1 1 33 33 GLY CA C 13 48.681 0.045 . 1 . . . A 33 GLY CA . 18082 1 224 . 1 1 33 33 GLY N N 15 106.061 0.021 . 1 . . . A 33 GLY N . 18082 1 225 . 1 1 34 34 THR H H 1 7.947 0.050 . 1 . . . A 34 THR H . 18082 1 226 . 1 1 34 34 THR HA H 1 3.929 0.003 . 1 . . . A 34 THR HA . 18082 1 227 . 1 1 34 34 THR HB H 1 4.362 0.003 . 1 . . . A 34 THR HB . 18082 1 228 . 1 1 34 34 THR CA C 13 66.961 0.102 . 1 . . . A 34 THR CA . 18082 1 229 . 1 1 34 34 THR CB C 13 68.764 0.027 . 1 . . . A 34 THR CB . 18082 1 230 . 1 1 34 34 THR N N 15 118.195 0.011 . 1 . . . A 34 THR N . 18082 1 231 . 1 1 35 35 VAL H H 1 7.760 0.006 . 1 . . . A 35 VAL H . 18082 1 232 . 1 1 35 35 VAL HA H 1 3.609 0.006 . 1 . . . A 35 VAL HA . 18082 1 233 . 1 1 35 35 VAL HB H 1 2.056 0.050 . 1 . . . A 35 VAL HB . 18082 1 234 . 1 1 35 35 VAL CA C 13 66.554 0.033 . 1 . . . A 35 VAL CA . 18082 1 235 . 1 1 35 35 VAL CB C 13 31.479 0.016 . 1 . . . A 35 VAL CB . 18082 1 236 . 1 1 35 35 VAL N N 15 122.412 0.041 . 1 . . . A 35 VAL N . 18082 1 237 . 1 1 36 36 MET H H 1 8.583 0.001 . 1 . . . A 36 MET H . 18082 1 238 . 1 1 36 36 MET HA H 1 4.104 0.001 . 1 . . . A 36 MET HA . 18082 1 239 . 1 1 36 36 MET HB2 H 1 2.026 0.050 . 1 . . . A 36 MET HB2 . 18082 1 240 . 1 1 36 36 MET HB3 H 1 2.026 0.050 . 1 . . . A 36 MET HB3 . 18082 1 241 . 1 1 36 36 MET CA C 13 58.532 0.027 . 1 . . . A 36 MET CA . 18082 1 242 . 1 1 36 36 MET CB C 13 30.782 0.054 . 1 . . . A 36 MET CB . 18082 1 243 . 1 1 36 36 MET N N 15 118.407 0.024 . 1 . . . A 36 MET N . 18082 1 244 . 1 1 37 37 ARG H H 1 8.499 0.001 . 1 . . . A 37 ARG H . 18082 1 245 . 1 1 37 37 ARG HA H 1 4.789 0.050 . 1 . . . A 37 ARG HA . 18082 1 246 . 1 1 37 37 ARG HB2 H 1 1.947 0.050 . 1 . . . A 37 ARG HB2 . 18082 1 247 . 1 1 37 37 ARG HB3 H 1 1.947 0.050 . 1 . . . A 37 ARG HB3 . 18082 1 248 . 1 1 37 37 ARG CA C 13 59.141 0.100 . 1 . . . A 37 ARG CA . 18082 1 249 . 1 1 37 37 ARG CB C 13 30.019 0.098 . 1 . . . A 37 ARG CB . 18082 1 250 . 1 1 37 37 ARG N N 15 119.070 0.032 . 1 . . . A 37 ARG N . 18082 1 251 . 1 1 38 38 SER H H 1 7.965 0.001 . 1 . . . A 38 SER H . 18082 1 252 . 1 1 38 38 SER HA H 1 4.417 0.050 . 1 . . . A 38 SER HA . 18082 1 253 . 1 1 38 38 SER HB2 H 1 4.082 0.050 . 1 . . . A 38 SER HB2 . 18082 1 254 . 1 1 38 38 SER HB3 H 1 4.082 0.050 . 1 . . . A 38 SER HB3 . 18082 1 255 . 1 1 38 38 SER CA C 13 61.450 0.021 . 1 . . . A 38 SER CA . 18082 1 256 . 1 1 38 38 SER CB C 13 62.846 0.105 . 1 . . . A 38 SER CB . 18082 1 257 . 1 1 38 38 SER N N 15 118.897 0.018 . 1 . . . A 38 SER N . 18082 1 258 . 1 1 39 39 LEU H H 1 7.387 0.050 . 1 . . . A 39 LEU H . 18082 1 259 . 1 1 39 39 LEU HA H 1 4.489 0.005 . 1 . . . A 39 LEU HA . 18082 1 260 . 1 1 39 39 LEU HB2 H 1 1.876 0.014 . 1 . . . A 39 LEU HB2 . 18082 1 261 . 1 1 39 39 LEU HB3 H 1 1.876 0.014 . 1 . . . A 39 LEU HB3 . 18082 1 262 . 1 1 39 39 LEU CA C 13 54.576 0.030 . 1 . . . A 39 LEU CA . 18082 1 263 . 1 1 39 39 LEU CB C 13 41.963 0.024 . 1 . . . A 39 LEU CB . 18082 1 264 . 1 1 39 39 LEU N N 15 120.765 0.015 . 1 . . . A 39 LEU N . 18082 1 265 . 1 1 40 40 GLY H H 1 7.889 0.050 . 1 . . . A 40 GLY H . 18082 1 266 . 1 1 40 40 GLY HA2 H 1 4.253 0.050 . 2 . . . A 40 GLY HA2 . 18082 1 267 . 1 1 40 40 GLY HA3 H 1 3.796 0.050 . 2 . . . A 40 GLY HA3 . 18082 1 268 . 1 1 40 40 GLY CA C 13 45.637 0.020 . 1 . . . A 40 GLY CA . 18082 1 269 . 1 1 40 40 GLY N N 15 107.022 0.030 . 1 . . . A 40 GLY N . 18082 1 270 . 1 1 41 41 GLN H H 1 7.747 0.001 . 1 . . . A 41 GLN H . 18082 1 271 . 1 1 41 41 GLN HA H 1 4.495 0.050 . 1 . . . A 41 GLN HA . 18082 1 272 . 1 1 41 41 GLN HB2 H 1 2.126 0.050 . 2 . . . A 41 GLN HB2 . 18082 1 273 . 1 1 41 41 GLN HB3 H 1 1.604 0.050 . 2 . . . A 41 GLN HB3 . 18082 1 274 . 1 1 41 41 GLN CA C 13 54.440 0.066 . 1 . . . A 41 GLN CA . 18082 1 275 . 1 1 41 41 GLN CB C 13 30.703 0.023 . 1 . . . A 41 GLN CB . 18082 1 276 . 1 1 41 41 GLN N N 15 118.231 0.008 . 1 . . . A 41 GLN N . 18082 1 277 . 1 1 42 42 ASN H H 1 8.663 0.050 . 1 . . . A 42 ASN H . 18082 1 278 . 1 1 42 42 ASN CA C 13 51.308 0.100 . 1 . . . A 42 ASN CA . 18082 1 279 . 1 1 42 42 ASN CB C 13 39.272 0.100 . 1 . . . A 42 ASN CB . 18082 1 280 . 1 1 42 42 ASN N N 15 116.416 0.014 . 1 . . . A 42 ASN N . 18082 1 281 . 1 1 43 43 PRO HA H 1 4.742 0.050 . 1 . . . A 43 PRO HA . 18082 1 282 . 1 1 43 43 PRO HB2 H 1 2.119 0.050 . 2 . . . A 43 PRO HB2 . 18082 1 283 . 1 1 43 43 PRO HB3 H 1 1.933 0.050 . 2 . . . A 43 PRO HB3 . 18082 1 284 . 1 1 43 43 PRO CA C 13 62.393 0.100 . 1 . . . A 43 PRO CA . 18082 1 285 . 1 1 43 43 PRO CB C 13 31.969 0.100 . 1 . . . A 43 PRO CB . 18082 1 286 . 1 1 44 44 THR H H 1 8.790 0.002 . 1 . . . A 44 THR H . 18082 1 287 . 1 1 44 44 THR HA H 1 4.723 0.050 . 1 . . . A 44 THR HA . 18082 1 288 . 1 1 44 44 THR HB H 1 4.414 0.050 . 1 . . . A 44 THR HB . 18082 1 289 . 1 1 44 44 THR CA C 13 60.656 0.024 . 1 . . . A 44 THR CA . 18082 1 290 . 1 1 44 44 THR CB C 13 71.220 0.036 . 1 . . . A 44 THR CB . 18082 1 291 . 1 1 44 44 THR N N 15 112.768 0.034 . 1 . . . A 44 THR N . 18082 1 292 . 1 1 45 45 GLU H H 1 8.771 0.002 . 1 . . . A 45 GLU H . 18082 1 293 . 1 1 45 45 GLU HA H 1 3.970 0.050 . 1 . . . A 45 GLU HA . 18082 1 294 . 1 1 45 45 GLU HB2 H 1 2.052 0.050 . 1 . . . A 45 GLU HB2 . 18082 1 295 . 1 1 45 45 GLU HB3 H 1 2.052 0.050 . 1 . . . A 45 GLU HB3 . 18082 1 296 . 1 1 45 45 GLU CA C 13 60.178 0.014 . 1 . . . A 45 GLU CA . 18082 1 297 . 1 1 45 45 GLU CB C 13 29.056 0.023 . 1 . . . A 45 GLU CB . 18082 1 298 . 1 1 45 45 GLU N N 15 120.454 0.029 . 1 . . . A 45 GLU N . 18082 1 299 . 1 1 46 46 ALA H H 1 8.187 0.050 . 1 . . . A 46 ALA H . 18082 1 300 . 1 1 46 46 ALA HA H 1 4.105 0.050 . 1 . . . A 46 ALA HA . 18082 1 301 . 1 1 46 46 ALA HB1 H 1 1.391 0.004 . 1 . . . A 46 ALA HB1 . 18082 1 302 . 1 1 46 46 ALA HB2 H 1 1.391 0.004 . 1 . . . A 46 ALA HB2 . 18082 1 303 . 1 1 46 46 ALA HB3 H 1 1.391 0.004 . 1 . . . A 46 ALA HB3 . 18082 1 304 . 1 1 46 46 ALA CA C 13 55.119 0.014 . 1 . . . A 46 ALA CA . 18082 1 305 . 1 1 46 46 ALA CB C 13 18.275 0.027 . 1 . . . A 46 ALA CB . 18082 1 306 . 1 1 46 46 ALA N N 15 120.779 0.017 . 1 . . . A 46 ALA N . 18082 1 307 . 1 1 47 47 GLU H H 1 7.628 0.050 . 1 . . . A 47 GLU H . 18082 1 308 . 1 1 47 47 GLU HA H 1 3.988 0.050 . 1 . . . A 47 GLU HA . 18082 1 309 . 1 1 47 47 GLU HB2 H 1 2.321 0.050 . 2 . . . A 47 GLU HB2 . 18082 1 310 . 1 1 47 47 GLU HB3 H 1 1.823 0.050 . 2 . . . A 47 GLU HB3 . 18082 1 311 . 1 1 47 47 GLU CA C 13 59.179 0.025 . 1 . . . A 47 GLU CA . 18082 1 312 . 1 1 47 47 GLU CB C 13 29.871 0.002 . 1 . . . A 47 GLU CB . 18082 1 313 . 1 1 47 47 GLU N N 15 118.876 0.015 . 1 . . . A 47 GLU N . 18082 1 314 . 1 1 48 48 LEU H H 1 8.104 0.001 . 1 . . . A 48 LEU H . 18082 1 315 . 1 1 48 48 LEU HA H 1 3.952 0.008 . 1 . . . A 48 LEU HA . 18082 1 316 . 1 1 48 48 LEU HB2 H 1 2.037 0.006 . 2 . . . A 48 LEU HB2 . 18082 1 317 . 1 1 48 48 LEU HB3 H 1 1.167 0.004 . 2 . . . A 48 LEU HB3 . 18082 1 318 . 1 1 48 48 LEU CA C 13 57.831 0.047 . 1 . . . A 48 LEU CA . 18082 1 319 . 1 1 48 48 LEU CB C 13 42.435 0.028 . 1 . . . A 48 LEU CB . 18082 1 320 . 1 1 48 48 LEU N N 15 119.668 0.017 . 1 . . . A 48 LEU N . 18082 1 321 . 1 1 49 49 GLN H H 1 8.168 0.001 . 1 . . . A 49 GLN H . 18082 1 322 . 1 1 49 49 GLN HA H 1 3.851 0.050 . 1 . . . A 49 GLN HA . 18082 1 323 . 1 1 49 49 GLN HB2 H 1 2.217 0.050 . 2 . . . A 49 GLN HB2 . 18082 1 324 . 1 1 49 49 GLN HB3 H 1 2.170 0.050 . 1 . . . A 49 GLN HB3 . 18082 1 325 . 1 1 49 49 GLN CA C 13 58.616 0.081 . 1 . . . A 49 GLN CA . 18082 1 326 . 1 1 49 49 GLN CB C 13 28.202 0.031 . 1 . . . A 49 GLN CB . 18082 1 327 . 1 1 49 49 GLN N N 15 118.133 0.035 . 1 . . . A 49 GLN N . 18082 1 328 . 1 1 50 50 ASP H H 1 8.053 0.050 . 1 . . . A 50 ASP H . 18082 1 329 . 1 1 50 50 ASP HA H 1 4.459 0.003 . 1 . . . A 50 ASP HA . 18082 1 330 . 1 1 50 50 ASP HB2 H 1 2.831 0.050 . 2 . . . A 50 ASP HB2 . 18082 1 331 . 1 1 50 50 ASP HB3 H 1 2.728 0.050 . 2 . . . A 50 ASP HB3 . 18082 1 332 . 1 1 50 50 ASP CA C 13 57.787 0.060 . 1 . . . A 50 ASP CA . 18082 1 333 . 1 1 50 50 ASP CB C 13 40.475 0.007 . 1 . . . A 50 ASP CB . 18082 1 334 . 1 1 50 50 ASP N N 15 120.259 0.013 . 1 . . . A 50 ASP N . 18082 1 335 . 1 1 51 51 MET H H 1 7.948 0.002 . 1 . . . A 51 MET H . 18082 1 336 . 1 1 51 51 MET HA H 1 4.095 0.050 . 1 . . . A 51 MET HA . 18082 1 337 . 1 1 51 51 MET HB2 H 1 2.134 0.050 . 1 . . . A 51 MET HB2 . 18082 1 338 . 1 1 51 51 MET HB3 H 1 2.134 0.050 . 1 . . . A 51 MET HB3 . 18082 1 339 . 1 1 51 51 MET CA C 13 60.031 0.076 . 1 . . . A 51 MET CA . 18082 1 340 . 1 1 51 51 MET CB C 13 33.629 0.056 . 1 . . . A 51 MET CB . 18082 1 341 . 1 1 51 51 MET N N 15 119.290 0.034 . 1 . . . A 51 MET N . 18082 1 342 . 1 1 52 52 ILE H H 1 7.793 0.001 . 1 . . . A 52 ILE H . 18082 1 343 . 1 1 52 52 ILE HA H 1 3.942 0.009 . 1 . . . A 52 ILE HA . 18082 1 344 . 1 1 52 52 ILE HB H 1 2.130 0.050 . 1 . . . A 52 ILE HB . 18082 1 345 . 1 1 52 52 ILE CA C 13 63.568 0.022 . 1 . . . A 52 ILE CA . 18082 1 346 . 1 1 52 52 ILE CB C 13 36.623 0.023 . 1 . . . A 52 ILE CB . 18082 1 347 . 1 1 52 52 ILE N N 15 119.018 0.024 . 1 . . . A 52 ILE N . 18082 1 348 . 1 1 53 53 ASN H H 1 8.853 0.001 . 1 . . . A 53 ASN H . 18082 1 349 . 1 1 53 53 ASN HA H 1 4.427 0.050 . 1 . . . A 53 ASN HA . 18082 1 350 . 1 1 53 53 ASN HB2 H 1 2.985 0.050 . 1 . . . A 53 ASN HB2 . 18082 1 351 . 1 1 53 53 ASN HB3 H 1 2.985 0.050 . 1 . . . A 53 ASN HB3 . 18082 1 352 . 1 1 53 53 ASN CA C 13 56.145 0.007 . 1 . . . A 53 ASN CA . 18082 1 353 . 1 1 53 53 ASN CB C 13 38.100 0.001 . 1 . . . A 53 ASN CB . 18082 1 354 . 1 1 53 53 ASN N N 15 118.406 0.013 . 1 . . . A 53 ASN N . 18082 1 355 . 1 1 54 54 GLU H H 1 7.723 0.001 . 1 . . . A 54 GLU H . 18082 1 356 . 1 1 54 54 GLU HA H 1 4.064 0.001 . 1 . . . A 54 GLU HA . 18082 1 357 . 1 1 54 54 GLU HB2 H 1 2.165 0.006 . 1 . . . A 54 GLU HB2 . 18082 1 358 . 1 1 54 54 GLU HB3 H 1 2.165 0.006 . 1 . . . A 54 GLU HB3 . 18082 1 359 . 1 1 54 54 GLU CA C 13 59.025 0.010 . 1 . . . A 54 GLU CA . 18082 1 360 . 1 1 54 54 GLU CB C 13 30.347 0.018 . 1 . . . A 54 GLU CB . 18082 1 361 . 1 1 54 54 GLU N N 15 116.393 0.022 . 1 . . . A 54 GLU N . 18082 1 362 . 1 1 55 55 VAL H H 1 7.154 0.002 . 1 . . . A 55 VAL H . 18082 1 363 . 1 1 55 55 VAL HA H 1 4.206 0.050 . 1 . . . A 55 VAL HA . 18082 1 364 . 1 1 55 55 VAL HB H 1 2.084 0.050 . 1 . . . A 55 VAL HB . 18082 1 365 . 1 1 55 55 VAL CA C 13 60.952 0.007 . 1 . . . A 55 VAL CA . 18082 1 366 . 1 1 55 55 VAL CB C 13 33.117 0.024 . 1 . . . A 55 VAL CB . 18082 1 367 . 1 1 55 55 VAL N N 15 112.052 0.018 . 1 . . . A 55 VAL N . 18082 1 368 . 1 1 56 56 ASP H H 1 7.652 0.001 . 1 . . . A 56 ASP H . 18082 1 369 . 1 1 56 56 ASP HA H 1 4.483 0.050 . 1 . . . A 56 ASP HA . 18082 1 370 . 1 1 56 56 ASP HB2 H 1 2.786 0.050 . 2 . . . A 56 ASP HB2 . 18082 1 371 . 1 1 56 56 ASP HB3 H 1 2.583 0.050 . 2 . . . A 56 ASP HB3 . 18082 1 372 . 1 1 56 56 ASP CA C 13 53.871 0.030 . 1 . . . A 56 ASP CA . 18082 1 373 . 1 1 56 56 ASP CB C 13 40.414 0.002 . 1 . . . A 56 ASP CB . 18082 1 374 . 1 1 56 56 ASP N N 15 121.462 0.028 . 1 . . . A 56 ASP N . 18082 1 375 . 1 1 57 57 ALA H H 1 8.067 0.001 . 1 . . . A 57 ALA H . 18082 1 376 . 1 1 57 57 ALA HA H 1 4.216 0.050 . 1 . . . A 57 ALA HA . 18082 1 377 . 1 1 57 57 ALA HB1 H 1 1.527 0.012 . 1 . . . A 57 ALA HB1 . 18082 1 378 . 1 1 57 57 ALA HB2 H 1 1.527 0.012 . 1 . . . A 57 ALA HB2 . 18082 1 379 . 1 1 57 57 ALA HB3 H 1 1.527 0.012 . 1 . . . A 57 ALA HB3 . 18082 1 380 . 1 1 57 57 ALA CA C 13 54.533 0.084 . 1 . . . A 57 ALA CA . 18082 1 381 . 1 1 57 57 ALA CB C 13 19.810 0.020 . 1 . . . A 57 ALA CB . 18082 1 382 . 1 1 57 57 ALA N N 15 131.294 0.017 . 1 . . . A 57 ALA N . 18082 1 383 . 1 1 58 58 ASP H H 1 8.236 0.050 . 1 . . . A 58 ASP H . 18082 1 384 . 1 1 58 58 ASP HA H 1 4.652 0.050 . 1 . . . A 58 ASP HA . 18082 1 385 . 1 1 58 58 ASP HB2 H 1 3.055 0.050 . 2 . . . A 58 ASP HB2 . 18082 1 386 . 1 1 58 58 ASP HB3 H 1 2.687 0.050 . 2 . . . A 58 ASP HB3 . 18082 1 387 . 1 1 58 58 ASP CA C 13 52.885 0.005 . 1 . . . A 58 ASP CA . 18082 1 388 . 1 1 58 58 ASP CB C 13 39.916 0.003 . 1 . . . A 58 ASP CB . 18082 1 389 . 1 1 58 58 ASP N N 15 113.873 0.019 . 1 . . . A 58 ASP N . 18082 1 390 . 1 1 59 59 GLY H H 1 7.574 0.050 . 1 . . . A 59 GLY H . 18082 1 391 . 1 1 59 59 GLY HA2 H 1 3.848 0.050 . 1 . . . A 59 GLY HA2 . 18082 1 392 . 1 1 59 59 GLY HA3 H 1 3.848 0.050 . 1 . . . A 59 GLY HA3 . 18082 1 393 . 1 1 59 59 GLY CA C 13 47.252 0.005 . 1 . . . A 59 GLY CA . 18082 1 394 . 1 1 59 59 GLY N N 15 108.338 0.030 . 1 . . . A 59 GLY N . 18082 1 395 . 1 1 60 60 ASN H H 1 8.167 0.050 . 1 . . . A 60 ASN H . 18082 1 396 . 1 1 60 60 ASN HA H 1 4.628 0.050 . 1 . . . A 60 ASN HA . 18082 1 397 . 1 1 60 60 ASN HB2 H 1 3.329 0.050 . 2 . . . A 60 ASN HB2 . 18082 1 398 . 1 1 60 60 ASN HB3 H 1 2.654 0.050 . 2 . . . A 60 ASN HB3 . 18082 1 399 . 1 1 60 60 ASN CA C 13 52.889 0.001 . 1 . . . A 60 ASN CA . 18082 1 400 . 1 1 60 60 ASN CB C 13 37.683 0.009 . 1 . . . A 60 ASN CB . 18082 1 401 . 1 1 60 60 ASN N N 15 118.885 0.014 . 1 . . . A 60 ASN N . 18082 1 402 . 1 1 61 61 GLY H H 1 10.620 0.001 . 1 . . . A 61 GLY H . 18082 1 403 . 1 1 61 61 GLY HA2 H 1 4.305 0.050 . 2 . . . A 61 GLY HA2 . 18082 1 404 . 1 1 61 61 GLY HA3 H 1 3.506 0.050 . 2 . . . A 61 GLY HA3 . 18082 1 405 . 1 1 61 61 GLY CA C 13 45.648 0.003 . 1 . . . A 61 GLY CA . 18082 1 406 . 1 1 61 61 GLY N N 15 113.590 0.019 . 1 . . . A 61 GLY N . 18082 1 407 . 1 1 62 62 THR H H 1 7.671 0.050 . 1 . . . A 62 THR H . 18082 1 408 . 1 1 62 62 THR HA H 1 4.822 0.050 . 1 . . . A 62 THR HA . 18082 1 409 . 1 1 62 62 THR HB H 1 4.046 0.004 . 1 . . . A 62 THR HB . 18082 1 410 . 1 1 62 62 THR CA C 13 59.531 0.024 . 1 . . . A 62 THR CA . 18082 1 411 . 1 1 62 62 THR CB C 13 72.479 0.024 . 1 . . . A 62 THR CB . 18082 1 412 . 1 1 62 62 THR N N 15 108.235 0.020 . 1 . . . A 62 THR N . 18082 1 413 . 1 1 63 63 ILE H H 1 8.816 0.003 . 1 . . . A 63 ILE H . 18082 1 414 . 1 1 63 63 ILE HA H 1 5.357 0.008 . 1 . . . A 63 ILE HA . 18082 1 415 . 1 1 63 63 ILE HB H 1 2.333 0.050 . 1 . . . A 63 ILE HB . 18082 1 416 . 1 1 63 63 ILE CA C 13 58.123 0.005 . 1 . . . A 63 ILE CA . 18082 1 417 . 1 1 63 63 ILE CB C 13 38.406 0.062 . 1 . . . A 63 ILE CB . 18082 1 418 . 1 1 63 63 ILE N N 15 124.438 0.021 . 1 . . . A 63 ILE N . 18082 1 419 . 1 1 64 64 ASP H H 1 8.811 0.001 . 1 . . . A 64 ASP H . 18082 1 420 . 1 1 64 64 ASP HA H 1 5.455 0.050 . 1 . . . A 64 ASP HA . 18082 1 421 . 1 1 64 64 ASP HB2 H 1 3.201 0.050 . 2 . . . A 64 ASP HB2 . 18082 1 422 . 1 1 64 64 ASP HB3 H 1 2.835 0.050 . 2 . . . A 64 ASP HB3 . 18082 1 423 . 1 1 64 64 ASP CA C 13 51.924 0.010 . 1 . . . A 64 ASP CA . 18082 1 424 . 1 1 64 64 ASP CB C 13 42.237 0.009 . 1 . . . A 64 ASP CB . 18082 1 425 . 1 1 64 64 ASP N N 15 128.393 0.046 . 1 . . . A 64 ASP N . 18082 1 426 . 1 1 65 65 PHE H H 1 8.926 0.002 . 1 . . . A 65 PHE H . 18082 1 427 . 1 1 65 65 PHE HA H 1 3.993 0.050 . 1 . . . A 65 PHE HA . 18082 1 428 . 1 1 65 65 PHE HB2 H 1 2.819 0.050 . 2 . . . A 65 PHE HB2 . 18082 1 429 . 1 1 65 65 PHE HB3 H 1 2.036 0.050 . 2 . . . A 65 PHE HB3 . 18082 1 430 . 1 1 65 65 PHE CA C 13 63.050 0.100 . 1 . . . A 65 PHE CA . 18082 1 431 . 1 1 65 65 PHE CB C 13 35.932 0.100 . 1 . . . A 65 PHE CB . 18082 1 432 . 1 1 65 65 PHE N N 15 118.159 0.088 . 1 . . . A 65 PHE N . 18082 1 433 . 1 1 66 66 PRO HA H 1 3.827 0.001 . 1 . . . A 66 PRO HA . 18082 1 434 . 1 1 66 66 PRO HB2 H 1 2.141 0.050 . 2 . . . A 66 PRO HB2 . 18082 1 435 . 1 1 66 66 PRO HB3 H 1 1.926 0.050 . 2 . . . A 66 PRO HB3 . 18082 1 436 . 1 1 66 66 PRO CA C 13 66.950 0.020 . 1 . . . A 66 PRO CA . 18082 1 437 . 1 1 66 66 PRO CB C 13 30.758 0.100 . 1 . . . A 66 PRO CB . 18082 1 438 . 1 1 67 67 GLU H H 1 8.267 0.002 . 1 . . . A 67 GLU H . 18082 1 439 . 1 1 67 67 GLU HA H 1 3.988 0.050 . 1 . . . A 67 GLU HA . 18082 1 440 . 1 1 67 67 GLU HB2 H 1 2.601 0.050 . 2 . . . A 67 GLU HB2 . 18082 1 441 . 1 1 67 67 GLU HB3 H 1 2.070 0.050 . 2 . . . A 67 GLU HB3 . 18082 1 442 . 1 1 67 67 GLU CA C 13 59.100 0.020 . 1 . . . A 67 GLU CA . 18082 1 443 . 1 1 67 67 GLU CB C 13 29.855 0.016 . 1 . . . A 67 GLU CB . 18082 1 444 . 1 1 67 67 GLU CG C 13 37.603 0.100 . 1 . . . A 67 GLU CG . 18082 1 445 . 1 1 67 67 GLU N N 15 117.916 0.016 . 1 . . . A 67 GLU N . 18082 1 446 . 1 1 68 68 PHE H H 1 8.631 0.001 . 1 . . . A 68 PHE H . 18082 1 447 . 1 1 68 68 PHE HA H 1 3.632 0.050 . 1 . . . A 68 PHE HA . 18082 1 448 . 1 1 68 68 PHE HB2 H 1 3.381 0.050 . 2 . . . A 68 PHE HB2 . 18082 1 449 . 1 1 68 68 PHE HB3 H 1 3.048 0.050 . 2 . . . A 68 PHE HB3 . 18082 1 450 . 1 1 68 68 PHE CA C 13 61.413 0.026 . 1 . . . A 68 PHE CA . 18082 1 451 . 1 1 68 68 PHE CB C 13 40.628 0.003 . 1 . . . A 68 PHE CB . 18082 1 452 . 1 1 68 68 PHE N N 15 123.365 0.030 . 1 . . . A 68 PHE N . 18082 1 453 . 1 1 69 69 LEU H H 1 9.006 0.001 . 1 . . . A 69 LEU H . 18082 1 454 . 1 1 69 69 LEU HA H 1 3.304 0.004 . 1 . . . A 69 LEU HA . 18082 1 455 . 1 1 69 69 LEU HB2 H 1 1.221 0.050 . 2 . . . A 69 LEU HB2 . 18082 1 456 . 1 1 69 69 LEU HB3 H 1 1.094 0.050 . 2 . . . A 69 LEU HB3 . 18082 1 457 . 1 1 69 69 LEU CA C 13 57.940 0.034 . 1 . . . A 69 LEU CA . 18082 1 458 . 1 1 69 69 LEU CB C 13 41.342 0.114 . 1 . . . A 69 LEU CB . 18082 1 459 . 1 1 69 69 LEU N N 15 120.250 0.016 . 1 . . . A 69 LEU N . 18082 1 460 . 1 1 70 70 THR H H 1 7.671 0.001 . 1 . . . A 70 THR H . 18082 1 461 . 1 1 70 70 THR HA H 1 3.640 0.002 . 1 . . . A 70 THR HA . 18082 1 462 . 1 1 70 70 THR HB H 1 4.101 0.001 . 1 . . . A 70 THR HB . 18082 1 463 . 1 1 70 70 THR CA C 13 66.819 0.050 . 1 . . . A 70 THR CA . 18082 1 464 . 1 1 70 70 THR CB C 13 68.615 0.039 . 1 . . . A 70 THR CB . 18082 1 465 . 1 1 70 70 THR N N 15 114.585 0.022 . 1 . . . A 70 THR N . 18082 1 466 . 1 1 71 71 MET H H 1 7.095 0.004 . 1 . . . A 71 MET H . 18082 1 467 . 1 1 71 71 MET HA H 1 3.825 0.050 . 1 . . . A 71 MET HA . 18082 1 468 . 1 1 71 71 MET CA C 13 58.513 0.033 . 1 . . . A 71 MET CA . 18082 1 469 . 1 1 71 71 MET CB C 13 30.796 0.065 . 1 . . . A 71 MET CB . 18082 1 470 . 1 1 71 71 MET N N 15 120.319 0.019 . 1 . . . A 71 MET N . 18082 1 471 . 1 1 72 72 MET H H 1 8.004 0.001 . 1 . . . A 72 MET H . 18082 1 472 . 1 1 72 72 MET HA H 1 3.802 0.004 . 1 . . . A 72 MET HA . 18082 1 473 . 1 1 72 72 MET HB2 H 1 1.075 0.002 . 2 . . . A 72 MET HB2 . 18082 1 474 . 1 1 72 72 MET HB3 H 1 0.775 0.019 . 2 . . . A 72 MET HB3 . 18082 1 475 . 1 1 72 72 MET CA C 13 56.247 0.044 . 1 . . . A 72 MET CA . 18082 1 476 . 1 1 72 72 MET CB C 13 30.368 0.094 . 1 . . . A 72 MET CB . 18082 1 477 . 1 1 72 72 MET N N 15 118.715 0.036 . 1 . . . A 72 MET N . 18082 1 478 . 1 1 73 73 ALA H H 1 8.298 0.001 . 1 . . . A 73 ALA H . 18082 1 479 . 1 1 73 73 ALA HA H 1 4.028 0.050 . 1 . . . A 73 ALA HA . 18082 1 480 . 1 1 73 73 ALA HB1 H 1 1.361 0.001 . 1 . . . A 73 ALA HB1 . 18082 1 481 . 1 1 73 73 ALA HB2 H 1 1.361 0.001 . 1 . . . A 73 ALA HB2 . 18082 1 482 . 1 1 73 73 ALA HB3 H 1 1.361 0.001 . 1 . . . A 73 ALA HB3 . 18082 1 483 . 1 1 73 73 ALA CA C 13 54.594 0.024 . 1 . . . A 73 ALA CA . 18082 1 484 . 1 1 73 73 ALA CB C 13 18.233 0.031 . 1 . . . A 73 ALA CB . 18082 1 485 . 1 1 73 73 ALA N N 15 121.244 0.014 . 1 . . . A 73 ALA N . 18082 1 486 . 1 1 74 74 ARG H H 1 7.378 0.050 . 1 . . . A 74 ARG H . 18082 1 487 . 1 1 74 74 ARG HA H 1 4.086 0.050 . 1 . . . A 74 ARG HA . 18082 1 488 . 1 1 74 74 ARG HB2 H 1 1.895 0.050 . 1 . . . A 74 ARG HB2 . 18082 1 489 . 1 1 74 74 ARG HB3 H 1 1.895 0.050 . 1 . . . A 74 ARG HB3 . 18082 1 490 . 1 1 74 74 ARG CA C 13 58.442 0.025 . 1 . . . A 74 ARG CA . 18082 1 491 . 1 1 74 74 ARG CB C 13 30.239 0.007 . 1 . . . A 74 ARG CB . 18082 1 492 . 1 1 74 74 ARG N N 15 116.638 0.027 . 1 . . . A 74 ARG N . 18082 1 493 . 1 1 75 75 LYS H H 1 7.779 0.004 . 1 . . . A 75 LYS H . 18082 1 494 . 1 1 75 75 LYS HA H 1 4.208 0.050 . 1 . . . A 75 LYS HA . 18082 1 495 . 1 1 75 75 LYS HB2 H 1 1.839 0.050 . 1 . . . A 75 LYS HB2 . 18082 1 496 . 1 1 75 75 LYS HB3 H 1 1.839 0.050 . 1 . . . A 75 LYS HB3 . 18082 1 497 . 1 1 75 75 LYS CA C 13 57.508 0.030 . 1 . . . A 75 LYS CA . 18082 1 498 . 1 1 75 75 LYS CB C 13 32.532 0.002 . 1 . . . A 75 LYS CB . 18082 1 499 . 1 1 75 75 LYS N N 15 118.910 0.069 . 1 . . . A 75 LYS N . 18082 1 500 . 1 1 76 76 MET H H 1 7.789 0.050 . 1 . . . A 76 MET H . 18082 1 501 . 1 1 76 76 MET HA H 1 4.353 0.050 . 1 . . . A 76 MET HA . 18082 1 502 . 1 1 76 76 MET HB2 H 1 2.158 0.050 . 1 . . . A 76 MET HB2 . 18082 1 503 . 1 1 76 76 MET HB3 H 1 2.158 0.050 . 1 . . . A 76 MET HB3 . 18082 1 504 . 1 1 76 76 MET CA C 13 56.880 0.021 . 1 . . . A 76 MET CA . 18082 1 505 . 1 1 76 76 MET CB C 13 32.784 0.012 . 1 . . . A 76 MET CB . 18082 1 506 . 1 1 76 76 MET N N 15 117.825 0.022 . 1 . . . A 76 MET N . 18082 1 507 . 1 1 77 77 LYS H H 1 7.711 0.002 . 1 . . . A 77 LYS H . 18082 1 508 . 1 1 77 77 LYS HA H 1 4.355 0.050 . 1 . . . A 77 LYS HA . 18082 1 509 . 1 1 77 77 LYS HB2 H 1 1.908 0.050 . 1 . . . A 77 LYS HB2 . 18082 1 510 . 1 1 77 77 LYS HB3 H 1 1.908 0.050 . 1 . . . A 77 LYS HB3 . 18082 1 511 . 1 1 77 77 LYS CA C 13 56.490 0.102 . 1 . . . A 77 LYS CA . 18082 1 512 . 1 1 77 77 LYS CB C 13 33.115 0.027 . 1 . . . A 77 LYS CB . 18082 1 513 . 1 1 77 77 LYS N N 15 119.283 0.017 . 1 . . . A 77 LYS N . 18082 1 514 . 1 1 78 78 ASP H H 1 8.089 0.002 . 1 . . . A 78 ASP H . 18082 1 515 . 1 1 78 78 ASP HA H 1 4.695 0.050 . 1 . . . A 78 ASP HA . 18082 1 516 . 1 1 78 78 ASP HB2 H 1 2.734 0.050 . 1 . . . A 78 ASP HB2 . 18082 1 517 . 1 1 78 78 ASP HB3 H 1 2.734 0.050 . 1 . . . A 78 ASP HB3 . 18082 1 518 . 1 1 78 78 ASP CA C 13 54.680 0.006 . 1 . . . A 78 ASP CA . 18082 1 519 . 1 1 78 78 ASP CB C 13 41.207 0.054 . 1 . . . A 78 ASP CB . 18082 1 520 . 1 1 78 78 ASP N N 15 121.107 0.018 . 1 . . . A 78 ASP N . 18082 1 521 . 1 1 79 79 THR H H 1 7.935 0.001 . 1 . . . A 79 THR H . 18082 1 522 . 1 1 79 79 THR HA H 1 4.390 0.050 . 1 . . . A 79 THR HA . 18082 1 523 . 1 1 79 79 THR HB H 1 4.317 0.010 . 1 . . . A 79 THR HB . 18082 1 524 . 1 1 79 79 THR CA C 13 61.469 0.039 . 1 . . . A 79 THR CA . 18082 1 525 . 1 1 79 79 THR CB C 13 70.178 0.012 . 1 . . . A 79 THR CB . 18082 1 526 . 1 1 79 79 THR N N 15 112.761 0.026 . 1 . . . A 79 THR N . 18082 1 527 . 1 1 80 80 ASP H H 1 7.967 0.002 . 1 . . . A 80 ASP H . 18082 1 528 . 1 1 80 80 ASP CA C 13 56.143 0.100 . 1 . . . A 80 ASP CA . 18082 1 529 . 1 1 80 80 ASP CB C 13 42.284 0.100 . 1 . . . A 80 ASP CB . 18082 1 530 . 1 1 80 80 ASP N N 15 127.809 0.037 . 1 . . . A 80 ASP N . 18082 1 stop_ save_