data_6049 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6049 _Entry.Title ; Solution Structure of Human alpha-Parvalbumin (Minimized Average Structure) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-12-15 _Entry.Accession_date 2003-12-15 _Entry.Last_release_date 2004-07-30 _Entry.Original_release_date 2004-07-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 I. Baig . . . 6049 2 I. Bertini . . . 6049 3 C. 'Del Bianco' . . . 6049 4 Y. Gupta . K. . 6049 5 Y.-M. Lee . . . 6049 6 C. Luchinat . . . 6049 7 A. Quattrone . . . 6049 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6049 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 601 6049 '13C chemical shifts' 290 6049 '15N chemical shifts' 110 6049 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2004-07-30 2003-12-15 original author . 6049 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6049 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15122922 _Citation.Full_citation . _Citation.Title ; Paramagnetism-based Refinement Strategy for the Solution Structure of Human alpha-Parvalbumin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 43 _Citation.Journal_issue 18 _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 5562 _Citation.Page_last 5573 _Citation.Year 2004 _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 I. Baig . . . 6049 1 2 I. Bertini . . . 6049 1 3 C. 'Del Bianco' . . . 6049 1 4 Y. Gupta . K. . 6049 1 5 Y.-M. Lee . . . 6049 1 6 C. Luchinat . . . 6049 1 7 A. Quattrone . . . 6049 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID calcium 6049 1 parvalbumin 6049 1 EF-hand 6049 1 NMR 6049 1 lanthanide 6049 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Parvalbumin_alpha _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Parvalbumin_alpha _Assembly.Entry_ID 6049 _Assembly.ID 1 _Assembly.Name 'Parvalbumin alpha' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6049 1 stop_ 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 'Parvalbumin alpha' 1 $Parvalbumin_alpha . . . native . . . . . 6049 1 2 'CALCIUM ION' 2 $CA . . . native . . . . . 6049 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1RK9 . . . . . . 6049 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Parvalbumin alpha' system 6049 1 'Parvalbumin alpha' abbreviation 6049 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Parvalbumin_alpha _Entity.Sf_category entity _Entity.Sf_framecode Parvalbumin_alpha _Entity.Entry_ID 6049 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Parvalbumin alpha' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSMTDLLNAEDIKKAVGAFS ATDSFDHKKFFQMVGLKKKS ADDVKKVFHMLDKDKSGFIE EDELGFILKGFSPDARDLSA KETKMLMAAGDKDGDGKIGV DEFSTLVAES ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 110 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1RJV . "Solution Structure Of Human Alpha-Parvalbumin Refined With A Paramagnetism-Based Strategy" . . . . . 100.00 110 100.00 100.00 5.78e-68 . . . . 6049 1 2 no PDB 1RK9 . "Solution Structure Of Human Alpha-Parvalbumin (Minimized Average Structure)" . . . . . 100.00 110 100.00 100.00 5.78e-68 . . . . 6049 1 3 no DBJ BAG34774 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 5.78e-68 . . . . 6049 1 4 no EMBL CAA36924 . "parvalbumin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 5.78e-68 . . . . 6049 1 5 no EMBL CAA44792 . "parvalbumin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 5.78e-68 . . . . 6049 1 6 no EMBL CAA45134 . "parvalbumin [Homo sapiens]" . . . . . 100.00 108 98.18 98.18 2.13e-64 . . . . 6049 1 7 no EMBL CAG30438 . "PVALB [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 5.78e-68 . . . . 6049 1 8 no EMBL CAK54583 . "PVALB [synthetic construct]" . . . . . 100.00 110 100.00 100.00 5.78e-68 . . . . 6049 1 9 no GB AAH69300 . "Parvalbumin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 5.78e-68 . . . . 6049 1 10 no GB AAH96112 . "Parvalbumin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 5.78e-68 . . . . 6049 1 11 no GB AAH96113 . "Parvalbumin [Homo sapiens]" . . . . . 100.00 110 99.09 99.09 2.60e-67 . . . . 6049 1 12 no GB AAH96114 . "Parvalbumin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 5.78e-68 . . . . 6049 1 13 no GB AAH96115 . "Parvalbumin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 5.78e-68 . . . . 6049 1 14 no REF NP_002845 . "parvalbumin alpha [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 5.78e-68 . . . . 6049 1 15 no REF XP_002743782 . "PREDICTED: parvalbumin alpha isoform X1 [Callithrix jacchus]" . . . . . 100.00 110 97.27 98.18 9.72e-66 . . . . 6049 1 16 no REF XP_003264754 . "PREDICTED: parvalbumin alpha [Nomascus leucogenys]" . . . . . 100.00 110 98.18 99.09 1.44e-66 . . . . 6049 1 17 no REF XP_003932956 . "PREDICTED: parvalbumin alpha [Saimiri boliviensis boliviensis]" . . . . . 100.00 110 97.27 98.18 9.72e-66 . . . . 6049 1 18 no REF XP_004063462 . "PREDICTED: parvalbumin alpha [Gorilla gorilla gorilla]" . . . . . 100.00 110 99.09 100.00 2.21e-67 . . . . 6049 1 19 no SP P20472 . "RecName: Full=Parvalbumin alpha [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 5.78e-68 . . . . 6049 1 20 no SP P80050 . "RecName: Full=Parvalbumin alpha; AltName: Full=Parvalbumin, muscle [Macaca fuscata fuscata]" . . . . . 100.00 110 97.27 98.18 1.18e-65 . . . . 6049 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Parvalbumin alpha' common 6049 1 'Parvalbumin alpha' abbreviation 6049 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 . MET . 6049 1 2 . SER . 6049 1 3 . MET . 6049 1 4 . THR . 6049 1 5 . ASP . 6049 1 6 . LEU . 6049 1 7 . LEU . 6049 1 8 . ASN . 6049 1 9 . ALA . 6049 1 10 . GLU . 6049 1 11 . ASP . 6049 1 12 . ILE . 6049 1 13 . LYS . 6049 1 14 . LYS . 6049 1 15 . ALA . 6049 1 16 . VAL . 6049 1 17 . GLY . 6049 1 18 . ALA . 6049 1 19 . PHE . 6049 1 20 . SER . 6049 1 21 . ALA . 6049 1 22 . THR . 6049 1 23 . ASP . 6049 1 24 . SER . 6049 1 25 . PHE . 6049 1 26 . ASP . 6049 1 27 . HIS . 6049 1 28 . LYS . 6049 1 29 . LYS . 6049 1 30 . PHE . 6049 1 31 . PHE . 6049 1 32 . GLN . 6049 1 33 . MET . 6049 1 34 . VAL . 6049 1 35 . GLY . 6049 1 36 . LEU . 6049 1 37 . LYS . 6049 1 38 . LYS . 6049 1 39 . LYS . 6049 1 40 . SER . 6049 1 41 . ALA . 6049 1 42 . ASP . 6049 1 43 . ASP . 6049 1 44 . VAL . 6049 1 45 . LYS . 6049 1 46 . LYS . 6049 1 47 . VAL . 6049 1 48 . PHE . 6049 1 49 . HIS . 6049 1 50 . MET . 6049 1 51 . LEU . 6049 1 52 . ASP . 6049 1 53 . LYS . 6049 1 54 . ASP . 6049 1 55 . LYS . 6049 1 56 . SER . 6049 1 57 . GLY . 6049 1 58 . PHE . 6049 1 59 . ILE . 6049 1 60 . GLU . 6049 1 61 . GLU . 6049 1 62 . ASP . 6049 1 63 . GLU . 6049 1 64 . LEU . 6049 1 65 . GLY . 6049 1 66 . PHE . 6049 1 67 . ILE . 6049 1 68 . LEU . 6049 1 69 . LYS . 6049 1 70 . GLY . 6049 1 71 . PHE . 6049 1 72 . SER . 6049 1 73 . PRO . 6049 1 74 . ASP . 6049 1 75 . ALA . 6049 1 76 . ARG . 6049 1 77 . ASP . 6049 1 78 . LEU . 6049 1 79 . SER . 6049 1 80 . ALA . 6049 1 81 . LYS . 6049 1 82 . GLU . 6049 1 83 . THR . 6049 1 84 . LYS . 6049 1 85 . MET . 6049 1 86 . LEU . 6049 1 87 . MET . 6049 1 88 . ALA . 6049 1 89 . ALA . 6049 1 90 . GLY . 6049 1 91 . ASP . 6049 1 92 . LYS . 6049 1 93 . ASP . 6049 1 94 . GLY . 6049 1 95 . ASP . 6049 1 96 . GLY . 6049 1 97 . LYS . 6049 1 98 . ILE . 6049 1 99 . GLY . 6049 1 100 . VAL . 6049 1 101 . ASP . 6049 1 102 . GLU . 6049 1 103 . PHE . 6049 1 104 . SER . 6049 1 105 . THR . 6049 1 106 . LEU . 6049 1 107 . VAL . 6049 1 108 . ALA . 6049 1 109 . GLU . 6049 1 110 . SER . 6049 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 6049 1 . SER 2 2 6049 1 . MET 3 3 6049 1 . THR 4 4 6049 1 . ASP 5 5 6049 1 . LEU 6 6 6049 1 . LEU 7 7 6049 1 . ASN 8 8 6049 1 . ALA 9 9 6049 1 . GLU 10 10 6049 1 . ASP 11 11 6049 1 . ILE 12 12 6049 1 . LYS 13 13 6049 1 . LYS 14 14 6049 1 . ALA 15 15 6049 1 . VAL 16 16 6049 1 . GLY 17 17 6049 1 . ALA 18 18 6049 1 . PHE 19 19 6049 1 . SER 20 20 6049 1 . ALA 21 21 6049 1 . THR 22 22 6049 1 . ASP 23 23 6049 1 . SER 24 24 6049 1 . PHE 25 25 6049 1 . ASP 26 26 6049 1 . HIS 27 27 6049 1 . LYS 28 28 6049 1 . LYS 29 29 6049 1 . PHE 30 30 6049 1 . PHE 31 31 6049 1 . GLN 32 32 6049 1 . MET 33 33 6049 1 . VAL 34 34 6049 1 . GLY 35 35 6049 1 . LEU 36 36 6049 1 . LYS 37 37 6049 1 . LYS 38 38 6049 1 . LYS 39 39 6049 1 . SER 40 40 6049 1 . ALA 41 41 6049 1 . ASP 42 42 6049 1 . ASP 43 43 6049 1 . VAL 44 44 6049 1 . LYS 45 45 6049 1 . LYS 46 46 6049 1 . VAL 47 47 6049 1 . PHE 48 48 6049 1 . HIS 49 49 6049 1 . MET 50 50 6049 1 . LEU 51 51 6049 1 . ASP 52 52 6049 1 . LYS 53 53 6049 1 . ASP 54 54 6049 1 . LYS 55 55 6049 1 . SER 56 56 6049 1 . GLY 57 57 6049 1 . PHE 58 58 6049 1 . ILE 59 59 6049 1 . GLU 60 60 6049 1 . GLU 61 61 6049 1 . ASP 62 62 6049 1 . GLU 63 63 6049 1 . LEU 64 64 6049 1 . GLY 65 65 6049 1 . PHE 66 66 6049 1 . ILE 67 67 6049 1 . LEU 68 68 6049 1 . LYS 69 69 6049 1 . GLY 70 70 6049 1 . PHE 71 71 6049 1 . SER 72 72 6049 1 . PRO 73 73 6049 1 . ASP 74 74 6049 1 . ALA 75 75 6049 1 . ARG 76 76 6049 1 . ASP 77 77 6049 1 . LEU 78 78 6049 1 . SER 79 79 6049 1 . ALA 80 80 6049 1 . LYS 81 81 6049 1 . GLU 82 82 6049 1 . THR 83 83 6049 1 . LYS 84 84 6049 1 . MET 85 85 6049 1 . LEU 86 86 6049 1 . MET 87 87 6049 1 . ALA 88 88 6049 1 . ALA 89 89 6049 1 . GLY 90 90 6049 1 . ASP 91 91 6049 1 . LYS 92 92 6049 1 . ASP 93 93 6049 1 . GLY 94 94 6049 1 . ASP 95 95 6049 1 . GLY 96 96 6049 1 . LYS 97 97 6049 1 . ILE 98 98 6049 1 . GLY 99 99 6049 1 . VAL 100 100 6049 1 . ASP 101 101 6049 1 . GLU 102 102 6049 1 . PHE 103 103 6049 1 . SER 104 104 6049 1 . THR 105 105 6049 1 . LEU 106 106 6049 1 . VAL 107 107 6049 1 . ALA 108 108 6049 1 . GLU 109 109 6049 1 . SER 110 110 6049 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 6049 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . CA . 6049 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6049 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Parvalbumin_alpha . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6049 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 6049 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Parvalbumin_alpha . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6049 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 6049 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 11:33:06 2011 ; _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 [Ca+2] SMILES ACDLabs 10.04 6049 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 6049 CA [Ca++] SMILES CACTVS 3.341 6049 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6049 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 6049 CA InChI=1S/Ca/q+2 InChI InChI 1.03 6049 CA BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 6049 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 6049 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6049 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 . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6049 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6049 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Parvalbumin alpha' '[U-15N; U-13C]' . . 1 $Parvalbumin_alpha . . 1.5 . . mM . . . . 6049 1 2 'CALCIUM (II) ION' . . . 2 $CA . . 3 . . mM . . . . 6049 1 3 NaCl . . . . . . . 100 . . mM . . . . 6049 1 4 H2O . . . . . . . 90 . . % . . . . 6049 1 5 D2O . . . . . . . 10 . . % . . . . 6049 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6049 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Parvalbumin alpha' [U-15N] . . 1 $Parvalbumin_alpha . . 0.6 . . mM . . . . 6049 2 2 'CALCIUM (II) ION' . . . 2 $CA . . 3 . . mM . . . . 6049 2 3 NaCl . . . . . . . 100 . . mM . . . . 6049 2 4 H2O . . . . . . . 90 . . % . . . . 6049 2 5 D2O . . . . . . . 10 . . % . . . . 6049 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6049 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Parvalbumin alpha' '[U-15N; U-13C]' . . 1 $Parvalbumin_alpha . . 1.5 . . mM . . . . 6049 3 2 'CALCIUM (II) ION' . . . 2 $CA . . 3 . . mM . . . . 6049 3 3 NaCl . . . . . . . 100 . . mM . . . . 6049 3 4 H2O . . . . . . . 90 . . % . . . . 6049 3 5 D2O . . . . . . . 10 . . % . . . . 6049 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6049 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . n/a 6049 1 temperature 298 . K 6049 1 'ionic strength' 100 . mM 6049 1 pressure 1 . atm 6049 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6049 _Software.ID 1 _Software.Name XWINNMR _Software.Version 3.1 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6049 1 processing 6049 1 stop_ save_ save_Xeasy _Software.Sf_category software _Software.Sf_framecode Xeasy _Software.Entry_ID 6049 _Software.ID 2 _Software.Name Xeasy _Software.Version 1.3 _Software.Details Guntert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6049 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6049 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details Guntert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6049 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 6049 _Software.ID 4 _Software.Name AMBER _Software.Version 5.0 _Software.Details Rearlman loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6049 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6049 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6049 _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 NMR_spectrometer Bruker AVANCE . 500 . . . 6049 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 6049 _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 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6049 1 2 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6049 1 3 '2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6049 1 4 '2D TOCSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6049 1 5 HNHA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6049 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6049 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6049 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6049 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6049 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6049 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6049 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6049 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6049 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6049 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6049 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6049 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 MET N N 15 122.512 0.000 . . . . . . . . . . 6049 1 2 . 1 1 1 1 MET H H 1 8.256 0.000 . . . . . . . . . . 6049 1 3 . 1 1 1 1 MET CA C 13 53.049 0.000 . . . . . . . . . . 6049 1 4 . 1 1 1 1 MET HA H 1 4.531 0.000 . . . . . . . . . . 6049 1 5 . 1 1 1 1 MET CB C 13 31.444 0.000 . . . . . . . . . . 6049 1 6 . 1 1 1 1 MET HB2 H 1 1.989 0.000 . . . . . . . . . . 6049 1 7 . 1 1 1 1 MET CG C 13 29.692 0.000 . . . . . . . . . . 6049 1 8 . 1 1 1 1 MET HG3 H 1 2.560 0.000 . . . . . . . . . . 6049 1 9 . 1 1 1 1 MET HG2 H 1 2.503 0.000 . . . . . . . . . . 6049 1 10 . 1 1 2 2 SER N N 15 118.541 0.000 . . . . . . . . . . 6049 1 11 . 1 1 2 2 SER H H 1 8.806 0.000 . . . . . . . . . . 6049 1 12 . 1 1 2 2 SER CA C 13 54.216 0.000 . . . . . . . . . . 6049 1 13 . 1 1 2 2 SER HA H 1 4.760 0.000 . . . . . . . . . . 6049 1 14 . 1 1 2 2 SER CB C 13 62.391 0.000 . . . . . . . . . . 6049 1 15 . 1 1 2 2 SER HB2 H 1 3.804 0.000 . . . . . . . . . . 6049 1 16 . 1 1 3 3 MET N N 15 125.159 0.000 . . . . . . . . . . 6049 1 17 . 1 1 3 3 MET H H 1 9.194 0.000 . . . . . . . . . . 6049 1 18 . 1 1 3 3 MET CA C 13 54.800 0.000 . . . . . . . . . . 6049 1 19 . 1 1 3 3 MET HA H 1 4.359 0.000 . . . . . . . . . . 6049 1 20 . 1 1 3 3 MET CB C 13 28.524 0.000 . . . . . . . . . . 6049 1 21 . 1 1 3 3 MET HB3 H 1 4.360 0.000 . . . . . . . . . . 6049 1 22 . 1 1 3 3 MET HB2 H 1 2.141 0.000 . . . . . . . . . . 6049 1 23 . 1 1 3 3 MET CG C 13 29.692 0.000 . . . . . . . . . . 6049 1 24 . 1 1 3 3 MET HG2 H 1 2.562 0.000 . . . . . . . . . . 6049 1 25 . 1 1 4 4 THR N N 15 105.835 0.000 . . . . . . . . . . 6049 1 26 . 1 1 4 4 THR H H 1 7.717 0.000 . . . . . . . . . . 6049 1 27 . 1 1 4 4 THR HA H 1 4.673 0.000 . . . . . . . . . . 6049 1 28 . 1 1 4 4 THR CB C 13 65.311 0.000 . . . . . . . . . . 6049 1 29 . 1 1 4 4 THR HB H 1 4.584 0.000 . . . . . . . . . . 6049 1 30 . 1 1 4 4 THR HG21 H 1 1.274 0.000 . . . . . . . . . . 6049 1 31 . 1 1 4 4 THR HG22 H 1 1.274 0.000 . . . . . . . . . . 6049 1 32 . 1 1 4 4 THR HG23 H 1 1.274 0.000 . . . . . . . . . . 6049 1 33 . 1 1 4 4 THR CG2 C 13 19.766 0.000 . . . . . . . . . . 6049 1 34 . 1 1 5 5 ASP N N 15 119.335 0.000 . . . . . . . . . . 6049 1 35 . 1 1 5 5 ASP H H 1 7.763 0.000 . . . . . . . . . . 6049 1 36 . 1 1 5 5 ASP CA C 13 52.465 0.000 . . . . . . . . . . 6049 1 37 . 1 1 5 5 ASP HA H 1 4.375 0.000 . . . . . . . . . . 6049 1 38 . 1 1 5 5 ASP CB C 13 39.619 0.000 . . . . . . . . . . 6049 1 39 . 1 1 5 5 ASP HB2 H 1 2.839 0.000 . . . . . . . . . . 6049 1 40 . 1 1 6 6 LEU N N 15 118.541 0.000 . . . . . . . . . . 6049 1 41 . 1 1 6 6 LEU H H 1 7.404 0.000 . . . . . . . . . . 6049 1 42 . 1 1 6 6 LEU CA C 13 53.049 0.000 . . . . . . . . . . 6049 1 43 . 1 1 6 6 LEU HA H 1 4.405 0.000 . . . . . . . . . . 6049 1 44 . 1 1 6 6 LEU CB C 13 42.538 0.000 . . . . . . . . . . 6049 1 45 . 1 1 6 6 LEU HB2 H 1 1.760 0.000 . . . . . . . . . . 6049 1 46 . 1 1 6 6 LEU HB3 H 1 1.349 0.000 . . . . . . . . . . 6049 1 47 . 1 1 6 6 LEU CG C 13 23.269 0.000 . . . . . . . . . . 6049 1 48 . 1 1 6 6 LEU HG H 1 1.123 0.000 . . . . . . . . . . 6049 1 49 . 1 1 6 6 LEU HD11 H 1 0.853 0.000 . . . . . . . . . . 6049 1 50 . 1 1 6 6 LEU HD12 H 1 0.853 0.000 . . . . . . . . . . 6049 1 51 . 1 1 6 6 LEU HD13 H 1 0.853 0.000 . . . . . . . . . . 6049 1 52 . 1 1 6 6 LEU CD1 C 13 21.517 0.000 . . . . . . . . . . 6049 1 53 . 1 1 7 7 LEU N N 15 117.747 0.000 . . . . . . . . . . 6049 1 54 . 1 1 7 7 LEU H H 1 7.985 0.000 . . . . . . . . . . 6049 1 55 . 1 1 7 7 LEU HA H 1 4.696 0.000 . . . . . . . . . . 6049 1 56 . 1 1 7 7 LEU CB C 13 41.370 0.000 . . . . . . . . . . 6049 1 57 . 1 1 7 7 LEU HB3 H 1 3.013 0.000 . . . . . . . . . . 6049 1 58 . 1 1 7 7 LEU HB2 H 1 1.591 0.000 . . . . . . . . . . 6049 1 59 . 1 1 7 7 LEU CG C 13 24.437 0.000 . . . . . . . . . . 6049 1 60 . 1 1 7 7 LEU HG H 1 1.175 0.000 . . . . . . . . . . 6049 1 61 . 1 1 7 7 LEU HD11 H 1 0.890 0.000 . . . . . . . . . . 6049 1 62 . 1 1 7 7 LEU HD12 H 1 0.890 0.000 . . . . . . . . . . 6049 1 63 . 1 1 7 7 LEU HD13 H 1 0.890 0.000 . . . . . . . . . . 6049 1 64 . 1 1 7 7 LEU CD1 C 13 20.933 0.000 . . . . . . . . . . 6049 1 65 . 1 1 8 8 ASN N N 15 117.482 0.000 . . . . . . . . . . 6049 1 66 . 1 1 8 8 ASN H H 1 8.486 0.000 . . . . . . . . . . 6049 1 67 . 1 1 8 8 ASN CA C 13 50.129 0.000 . . . . . . . . . . 6049 1 68 . 1 1 8 8 ASN HA H 1 4.427 0.000 . . . . . . . . . . 6049 1 69 . 1 1 8 8 ASN CB C 13 37.867 0.000 . . . . . . . . . . 6049 1 70 . 1 1 8 8 ASN HB2 H 1 2.851 0.000 . . . . . . . . . . 6049 1 71 . 1 1 8 8 ASN ND2 N 15 114.041 0.000 . . . . . . . . . . 6049 1 72 . 1 1 8 8 ASN HD21 H 1 7.723 0.000 . . . . . . . . . . 6049 1 73 . 1 1 8 8 ASN HD22 H 1 7.130 0.000 . . . . . . . . . . 6049 1 74 . 1 1 9 9 ALA N N 15 128.865 0.000 . . . . . . . . . . 6049 1 75 . 1 1 9 9 ALA H H 1 9.279 0.000 . . . . . . . . . . 6049 1 76 . 1 1 9 9 ALA CA C 13 53.049 0.000 . . . . . . . . . . 6049 1 77 . 1 1 9 9 ALA HA H 1 3.935 0.000 . . . . . . . . . . 6049 1 78 . 1 1 9 9 ALA HB1 H 1 1.543 0.000 . . . . . . . . . . 6049 1 79 . 1 1 9 9 ALA HB2 H 1 1.543 0.000 . . . . . . . . . . 6049 1 80 . 1 1 9 9 ALA HB3 H 1 1.543 0.000 . . . . . . . . . . 6049 1 81 . 1 1 9 9 ALA CB C 13 16.262 0.000 . . . . . . . . . . 6049 1 82 . 1 1 10 10 GLU N N 15 117.217 0.000 . . . . . . . . . . 6049 1 83 . 1 1 10 10 GLU H H 1 8.634 0.000 . . . . . . . . . . 6049 1 84 . 1 1 10 10 GLU CA C 13 55.968 0.000 . . . . . . . . . . 6049 1 85 . 1 1 10 10 GLU HA H 1 4.071 0.000 . . . . . . . . . . 6049 1 86 . 1 1 10 10 GLU CB C 13 26.189 0.000 . . . . . . . . . . 6049 1 87 . 1 1 10 10 GLU HB2 H 1 2.046 0.000 . . . . . . . . . . 6049 1 88 . 1 1 10 10 GLU CG C 13 33.779 0.000 . . . . . . . . . . 6049 1 89 . 1 1 10 10 GLU HG2 H 1 2.309 0.000 . . . . . . . . . . 6049 1 90 . 1 1 11 11 ASP N N 15 120.923 0.000 . . . . . . . . . . 6049 1 91 . 1 1 11 11 ASP H H 1 7.559 0.000 . . . . . . . . . . 6049 1 92 . 1 1 11 11 ASP CA C 13 54.216 0.000 . . . . . . . . . . 6049 1 93 . 1 1 11 11 ASP HA H 1 4.434 0.000 . . . . . . . . . . 6049 1 94 . 1 1 11 11 ASP CB C 13 36.699 0.000 . . . . . . . . . . 6049 1 95 . 1 1 11 11 ASP HB2 H 1 2.905 0.000 . . . . . . . . . . 6049 1 96 . 1 1 11 11 ASP HB3 H 1 2.890 0.000 . . . . . . . . . . 6049 1 97 . 1 1 12 12 ILE N N 15 119.335 0.000 . . . . . . . . . . 6049 1 98 . 1 1 12 12 ILE H H 1 8.079 0.000 . . . . . . . . . . 6049 1 99 . 1 1 12 12 ILE CA C 13 63.559 0.000 . . . . . . . . . . 6049 1 100 . 1 1 12 12 ILE HA H 1 3.614 0.000 . . . . . . . . . . 6049 1 101 . 1 1 12 12 ILE CB C 13 35.531 0.000 . . . . . . . . . . 6049 1 102 . 1 1 12 12 ILE HB H 1 1.920 0.000 . . . . . . . . . . 6049 1 103 . 1 1 12 12 ILE HG21 H 1 1.147 0.000 . . . . . . . . . . 6049 1 104 . 1 1 12 12 ILE HG22 H 1 1.147 0.000 . . . . . . . . . . 6049 1 105 . 1 1 12 12 ILE HG23 H 1 1.147 0.000 . . . . . . . . . . 6049 1 106 . 1 1 12 12 ILE CG2 C 13 15.678 0.000 . . . . . . . . . . 6049 1 107 . 1 1 12 12 ILE CG1 C 13 26.773 0.000 . . . . . . . . . . 6049 1 108 . 1 1 12 12 ILE HG12 H 1 1.918 0.000 . . . . . . . . . . 6049 1 109 . 1 1 12 12 ILE HG13 H 1 0.888 0.000 . . . . . . . . . . 6049 1 110 . 1 1 12 12 ILE HD11 H 1 0.907 0.000 . . . . . . . . . . 6049 1 111 . 1 1 12 12 ILE HD12 H 1 0.907 0.000 . . . . . . . . . . 6049 1 112 . 1 1 12 12 ILE HD13 H 1 0.907 0.000 . . . . . . . . . . 6049 1 113 . 1 1 12 12 ILE CD1 C 13 11.591 0.000 . . . . . . . . . . 6049 1 114 . 1 1 13 13 LYS N N 15 118.276 0.000 . . . . . . . . . . 6049 1 115 . 1 1 13 13 LYS H H 1 7.898 0.000 . . . . . . . . . . 6049 1 116 . 1 1 13 13 LYS CA C 13 57.136 0.000 . . . . . . . . . . 6049 1 117 . 1 1 13 13 LYS HA H 1 3.941 0.000 . . . . . . . . . . 6049 1 118 . 1 1 13 13 LYS CB C 13 29.692 0.000 . . . . . . . . . . 6049 1 119 . 1 1 13 13 LYS HB2 H 1 1.870 0.000 . . . . . . . . . . 6049 1 120 . 1 1 13 13 LYS HB3 H 1 1.720 0.000 . . . . . . . . . . 6049 1 121 . 1 1 13 13 LYS CG C 13 22.101 0.000 . . . . . . . . . . 6049 1 122 . 1 1 13 13 LYS HG2 H 1 1.554 0.000 . . . . . . . . . . 6049 1 123 . 1 1 13 13 LYS HG3 H 1 1.321 0.000 . . . . . . . . . . 6049 1 124 . 1 1 13 13 LYS HD2 H 1 0.964 0.000 . . . . . . . . . . 6049 1 125 . 1 1 13 13 LYS CE C 13 39.035 0.000 . . . . . . . . . . 6049 1 126 . 1 1 13 13 LYS HE2 H 1 2.961 0.000 . . . . . . . . . . 6049 1 127 . 1 1 14 14 LYS N N 15 118.806 0.000 . . . . . . . . . . 6049 1 128 . 1 1 14 14 LYS H H 1 7.834 0.000 . . . . . . . . . . 6049 1 129 . 1 1 14 14 LYS CA C 13 57.136 0.000 . . . . . . . . . . 6049 1 130 . 1 1 14 14 LYS HA H 1 3.964 0.000 . . . . . . . . . . 6049 1 131 . 1 1 14 14 LYS CB C 13 29.692 0.000 . . . . . . . . . . 6049 1 132 . 1 1 14 14 LYS HB2 H 1 1.887 0.000 . . . . . . . . . . 6049 1 133 . 1 1 14 14 LYS HB3 H 1 1.788 0.000 . . . . . . . . . . 6049 1 134 . 1 1 14 14 LYS CG C 13 22.101 0.000 . . . . . . . . . . 6049 1 135 . 1 1 14 14 LYS HG2 H 1 1.328 0.000 . . . . . . . . . . 6049 1 136 . 1 1 14 14 LYS HG3 H 1 1.800 0.000 . . . . . . . . . . 6049 1 137 . 1 1 14 14 LYS CD C 13 24.437 0.000 . . . . . . . . . . 6049 1 138 . 1 1 14 14 LYS HD2 H 1 1.559 0.000 . . . . . . . . . . 6049 1 139 . 1 1 14 14 LYS HE2 H 1 2.959 0.000 . . . . . . . . . . 6049 1 140 . 1 1 15 15 ALA N N 15 121.718 0.000 . . . . . . . . . . 6049 1 141 . 1 1 15 15 ALA H H 1 8.346 0.000 . . . . . . . . . . 6049 1 142 . 1 1 15 15 ALA CA C 13 53.049 0.000 . . . . . . . . . . 6049 1 143 . 1 1 15 15 ALA HA H 1 4.237 0.000 . . . . . . . . . . 6049 1 144 . 1 1 15 15 ALA HB1 H 1 1.278 0.000 . . . . . . . . . . 6049 1 145 . 1 1 15 15 ALA HB2 H 1 1.278 0.000 . . . . . . . . . . 6049 1 146 . 1 1 15 15 ALA HB3 H 1 1.278 0.000 . . . . . . . . . . 6049 1 147 . 1 1 15 15 ALA CB C 13 17.430 0.000 . . . . . . . . . . 6049 1 148 . 1 1 16 16 VAL N N 15 112.188 0.000 . . . . . . . . . . 6049 1 149 . 1 1 16 16 VAL H H 1 8.814 0.000 . . . . . . . . . . 6049 1 150 . 1 1 16 16 VAL CA C 13 63.559 0.000 . . . . . . . . . . 6049 1 151 . 1 1 16 16 VAL HA H 1 3.973 0.000 . . . . . . . . . . 6049 1 152 . 1 1 16 16 VAL CB C 13 29.108 0.000 . . . . . . . . . . 6049 1 153 . 1 1 16 16 VAL HB H 1 2.293 0.000 . . . . . . . . . . 6049 1 154 . 1 1 16 16 VAL HG11 H 1 1.060 0.000 . . . . . . . . . . 6049 1 155 . 1 1 16 16 VAL HG12 H 1 1.060 0.000 . . . . . . . . . . 6049 1 156 . 1 1 16 16 VAL HG13 H 1 1.060 0.000 . . . . . . . . . . 6049 1 157 . 1 1 16 16 VAL HG21 H 1 1.230 0.000 . . . . . . . . . . 6049 1 158 . 1 1 16 16 VAL HG22 H 1 1.230 0.000 . . . . . . . . . . 6049 1 159 . 1 1 16 16 VAL HG23 H 1 1.230 0.000 . . . . . . . . . . 6049 1 160 . 1 1 16 16 VAL CG1 C 13 19.540 0.000 . . . . . . . . . . 6049 1 161 . 1 1 16 16 VAL CG2 C 13 19.600 0.000 . . . . . . . . . . 6049 1 162 . 1 1 17 17 GLY N N 15 106.629 0.000 . . . . . . . . . . 6049 1 163 . 1 1 17 17 GLY H H 1 7.859 0.000 . . . . . . . . . . 6049 1 164 . 1 1 17 17 GLY CA C 13 43.706 0.000 . . . . . . . . . . 6049 1 165 . 1 1 17 17 GLY HA2 H 1 3.808 0.000 . . . . . . . . . . 6049 1 166 . 1 1 17 17 GLY HA3 H 1 3.892 0.000 . . . . . . . . . . 6049 1 167 . 1 1 18 18 ALA N N 15 121.718 0.000 . . . . . . . . . . 6049 1 168 . 1 1 18 18 ALA H H 1 7.355 0.000 . . . . . . . . . . 6049 1 169 . 1 1 18 18 ALA CA C 13 50.713 0.000 . . . . . . . . . . 6049 1 170 . 1 1 18 18 ALA HA H 1 3.976 0.000 . . . . . . . . . . 6049 1 171 . 1 1 18 18 ALA HB1 H 1 0.874 0.000 . . . . . . . . . . 6049 1 172 . 1 1 18 18 ALA HB2 H 1 0.874 0.000 . . . . . . . . . . 6049 1 173 . 1 1 18 18 ALA HB3 H 1 0.874 0.000 . . . . . . . . . . 6049 1 174 . 1 1 18 18 ALA CB C 13 15.094 0.000 . . . . . . . . . . 6049 1 175 . 1 1 19 19 PHE N N 15 115.629 0.000 . . . . . . . . . . 6049 1 176 . 1 1 19 19 PHE H H 1 7.301 0.000 . . . . . . . . . . 6049 1 177 . 1 1 19 19 PHE CA C 13 53.632 0.000 . . . . . . . . . . 6049 1 178 . 1 1 19 19 PHE HA H 1 5.158 0.000 . . . . . . . . . . 6049 1 179 . 1 1 19 19 PHE CB C 13 36.115 0.000 . . . . . . . . . . 6049 1 180 . 1 1 19 19 PHE HB2 H 1 3.496 0.000 . . . . . . . . . . 6049 1 181 . 1 1 19 19 PHE HB3 H 1 2.600 0.000 . . . . . . . . . . 6049 1 182 . 1 1 19 19 PHE HZ H 1 6.059 0.000 . . . . . . . . . . 6049 1 183 . 1 1 19 19 PHE HD1 H 1 6.716 0.000 . . . . . . . . . . 6049 1 184 . 1 1 19 19 PHE HE1 H 1 6.440 0.000 . . . . . . . . . . 6049 1 185 . 1 1 20 20 SER N N 15 116.423 0.000 . . . . . . . . . . 6049 1 186 . 1 1 20 20 SER H H 1 7.530 0.000 . . . . . . . . . . 6049 1 187 . 1 1 20 20 SER CA C 13 58.304 0.000 . . . . . . . . . . 6049 1 188 . 1 1 20 20 SER HA H 1 4.164 0.000 . . . . . . . . . . 6049 1 189 . 1 1 20 20 SER CB C 13 60.639 0.000 . . . . . . . . . . 6049 1 190 . 1 1 20 20 SER HB2 H 1 3.937 0.000 . . . . . . . . . . 6049 1 191 . 1 1 21 21 ALA N N 15 122.776 0.000 . . . . . . . . . . 6049 1 192 . 1 1 21 21 ALA H H 1 8.232 0.000 . . . . . . . . . . 6049 1 193 . 1 1 21 21 ALA CA C 13 48.961 0.000 . . . . . . . . . . 6049 1 194 . 1 1 21 21 ALA HA H 1 4.399 0.000 . . . . . . . . . . 6049 1 195 . 1 1 21 21 ALA HB1 H 1 1.371 0.000 . . . . . . . . . . 6049 1 196 . 1 1 21 21 ALA HB2 H 1 1.371 0.000 . . . . . . . . . . 6049 1 197 . 1 1 21 21 ALA HB3 H 1 1.371 0.000 . . . . . . . . . . 6049 1 198 . 1 1 21 21 ALA CB C 13 16.262 0.000 . . . . . . . . . . 6049 1 199 . 1 1 22 22 THR N N 15 119.335 0.000 . . . . . . . . . . 6049 1 200 . 1 1 22 22 THR H H 1 8.615 0.000 . . . . . . . . . . 6049 1 201 . 1 1 22 22 THR CA C 13 61.807 0.000 . . . . . . . . . . 6049 1 202 . 1 1 22 22 THR HA H 1 4.418 0.000 . . . . . . . . . . 6049 1 203 . 1 1 22 22 THR CB C 13 65.895 0.000 . . . . . . . . . . 6049 1 204 . 1 1 22 22 THR HB H 1 3.969 0.000 . . . . . . . . . . 6049 1 205 . 1 1 22 22 THR HG21 H 1 1.325 0.000 . . . . . . . . . . 6049 1 206 . 1 1 22 22 THR HG22 H 1 1.325 0.000 . . . . . . . . . . 6049 1 207 . 1 1 22 22 THR HG23 H 1 1.325 0.000 . . . . . . . . . . 6049 1 208 . 1 1 22 22 THR CG2 C 13 19.182 0.000 . . . . . . . . . . 6049 1 209 . 1 1 23 23 ASP N N 15 120.394 0.000 . . . . . . . . . . 6049 1 210 . 1 1 23 23 ASP H H 1 8.218 0.000 . . . . . . . . . . 6049 1 211 . 1 1 23 23 ASP CA C 13 53.632 0.000 . . . . . . . . . . 6049 1 212 . 1 1 23 23 ASP HA H 1 4.429 0.000 . . . . . . . . . . 6049 1 213 . 1 1 23 23 ASP CB C 13 34.947 0.000 . . . . . . . . . . 6049 1 214 . 1 1 23 23 ASP HB2 H 1 2.891 0.000 . . . . . . . . . . 6049 1 215 . 1 1 24 24 SER N N 15 111.658 0.000 . . . . . . . . . . 6049 1 216 . 1 1 24 24 SER H H 1 7.668 0.000 . . . . . . . . . . 6049 1 217 . 1 1 24 24 SER CA C 13 56.552 0.000 . . . . . . . . . . 6049 1 218 . 1 1 24 24 SER HA H 1 4.403 0.000 . . . . . . . . . . 6049 1 219 . 1 1 24 24 SER CB C 13 61.807 0.000 . . . . . . . . . . 6049 1 220 . 1 1 24 24 SER HB2 H 1 4.234 0.000 . . . . . . . . . . 6049 1 221 . 1 1 25 25 PHE N N 15 123.835 0.000 . . . . . . . . . . 6049 1 222 . 1 1 25 25 PHE H H 1 9.562 0.000 . . . . . . . . . . 6049 1 223 . 1 1 25 25 PHE CA C 13 58.888 0.000 . . . . . . . . . . 6049 1 224 . 1 1 25 25 PHE HA H 1 3.574 0.000 . . . . . . . . . . 6049 1 225 . 1 1 25 25 PHE CB C 13 36.699 0.000 . . . . . . . . . . 6049 1 226 . 1 1 25 25 PHE HB2 H 1 2.657 0.000 . . . . . . . . . . 6049 1 227 . 1 1 25 25 PHE HZ H 1 6.071 0.000 . . . . . . . . . . 6049 1 228 . 1 1 25 25 PHE HD1 H 1 6.702 0.000 . . . . . . . . . . 6049 1 229 . 1 1 25 25 PHE HE1 H 1 6.413 0.000 . . . . . . . . . . 6049 1 230 . 1 1 26 26 ASP N N 15 109.805 0.000 . . . . . . . . . . 6049 1 231 . 1 1 26 26 ASP H H 1 8.344 0.000 . . . . . . . . . . 6049 1 232 . 1 1 26 26 ASP CA C 13 50.129 0.000 . . . . . . . . . . 6049 1 233 . 1 1 26 26 ASP HA H 1 4.444 0.000 . . . . . . . . . . 6049 1 234 . 1 1 26 26 ASP CB C 13 40.202 0.000 . . . . . . . . . . 6049 1 235 . 1 1 26 26 ASP HB2 H 1 2.505 0.000 . . . . . . . . . . 6049 1 236 . 1 1 27 27 HIS N N 15 122.247 0.000 . . . . . . . . . . 6049 1 237 . 1 1 27 27 HIS H H 1 8.350 0.000 . . . . . . . . . . 6049 1 238 . 1 1 27 27 HIS CA C 13 56.552 0.000 . . . . . . . . . . 6049 1 239 . 1 1 27 27 HIS HA H 1 4.433 0.000 . . . . . . . . . . 6049 1 240 . 1 1 27 27 HIS CB C 13 26.189 0.000 . . . . . . . . . . 6049 1 241 . 1 1 27 27 HIS HB2 H 1 1.880 0.000 . . . . . . . . . . 6049 1 242 . 1 1 27 27 HIS HB3 H 1 1.586 0.000 . . . . . . . . . . 6049 1 243 . 1 1 28 28 LYS N N 15 120.923 0.000 . . . . . . . . . . 6049 1 244 . 1 1 28 28 LYS H H 1 6.891 0.000 . . . . . . . . . . 6049 1 245 . 1 1 28 28 LYS CA C 13 56.552 0.000 . . . . . . . . . . 6049 1 246 . 1 1 28 28 LYS HA H 1 4.012 0.000 . . . . . . . . . . 6049 1 247 . 1 1 28 28 LYS CB C 13 28.524 0.000 . . . . . . . . . . 6049 1 248 . 1 1 28 28 LYS HB2 H 1 1.620 0.000 . . . . . . . . . . 6049 1 249 . 1 1 28 28 LYS CG C 13 22.101 0.000 . . . . . . . . . . 6049 1 250 . 1 1 28 28 LYS HG2 H 1 1.139 0.000 . . . . . . . . . . 6049 1 251 . 1 1 28 28 LYS HG3 H 1 0.738 0.000 . . . . . . . . . . 6049 1 252 . 1 1 28 28 LYS CD C 13 26.773 0.000 . . . . . . . . . . 6049 1 253 . 1 1 28 28 LYS HD2 H 1 1.750 0.000 . . . . . . . . . . 6049 1 254 . 1 1 28 28 LYS CE C 13 39.035 0.000 . . . . . . . . . . 6049 1 255 . 1 1 28 28 LYS HE2 H 1 3.101 0.000 . . . . . . . . . . 6049 1 256 . 1 1 29 29 LYS N N 15 117.217 0.000 . . . . . . . . . . 6049 1 257 . 1 1 29 29 LYS H H 1 6.974 0.000 . . . . . . . . . . 6049 1 258 . 1 1 29 29 LYS CA C 13 54.216 0.000 . . . . . . . . . . 6049 1 259 . 1 1 29 29 LYS HA H 1 4.349 0.000 . . . . . . . . . . 6049 1 260 . 1 1 29 29 LYS CB C 13 29.108 0.000 . . . . . . . . . . 6049 1 261 . 1 1 29 29 LYS HB2 H 1 1.989 0.000 . . . . . . . . . . 6049 1 262 . 1 1 29 29 LYS HB3 H 1 1.777 0.000 . . . . . . . . . . 6049 1 263 . 1 1 29 29 LYS HG2 H 1 0.938 0.000 . . . . . . . . . . 6049 1 264 . 1 1 29 29 LYS HD2 H 1 1.299 0.000 . . . . . . . . . . 6049 1 265 . 1 1 29 29 LYS HE2 H 1 2.952 0.000 . . . . . . . . . . 6049 1 266 . 1 1 30 30 PHE N N 15 118.276 0.000 . . . . . . . . . . 6049 1 267 . 1 1 30 30 PHE H H 1 8.185 0.000 . . . . . . . . . . 6049 1 268 . 1 1 30 30 PHE CA C 13 60.055 0.000 . . . . . . . . . . 6049 1 269 . 1 1 30 30 PHE HA H 1 4.015 0.000 . . . . . . . . . . 6049 1 270 . 1 1 30 30 PHE CB C 13 36.699 0.000 . . . . . . . . . . 6049 1 271 . 1 1 30 30 PHE HB2 H 1 2.496 0.000 . . . . . . . . . . 6049 1 272 . 1 1 30 30 PHE HZ H 1 5.841 0.000 . . . . . . . . . . 6049 1 273 . 1 1 30 30 PHE HD1 H 1 6.757 0.000 . . . . . . . . . . 6049 1 274 . 1 1 30 30 PHE HE1 H 1 6.553 0.000 . . . . . . . . . . 6049 1 275 . 1 1 31 31 PHE N N 15 116.159 0.000 . . . . . . . . . . 6049 1 276 . 1 1 31 31 PHE H H 1 8.661 0.000 . . . . . . . . . . 6049 1 277 . 1 1 31 31 PHE CA C 13 55.968 0.000 . . . . . . . . . . 6049 1 278 . 1 1 31 31 PHE HA H 1 4.284 0.000 . . . . . . . . . . 6049 1 279 . 1 1 31 31 PHE CB C 13 34.363 0.000 . . . . . . . . . . 6049 1 280 . 1 1 31 31 PHE HB2 H 1 3.377 0.000 . . . . . . . . . . 6049 1 281 . 1 1 31 31 PHE HB3 H 1 2.951 0.000 . . . . . . . . . . 6049 1 282 . 1 1 31 31 PHE HD1 H 1 7.353 0.000 . . . . . . . . . . 6049 1 283 . 1 1 31 31 PHE HE1 H 1 6.951 0.000 . . . . . . . . . . 6049 1 284 . 1 1 32 32 GLN N N 15 118.012 0.000 . . . . . . . . . . 6049 1 285 . 1 1 32 32 GLN H H 1 7.807 0.000 . . . . . . . . . . 6049 1 286 . 1 1 32 32 GLN CA C 13 57.136 0.000 . . . . . . . . . . 6049 1 287 . 1 1 32 32 GLN HA H 1 3.965 0.000 . . . . . . . . . . 6049 1 288 . 1 1 32 32 GLN CB C 13 25.021 0.000 . . . . . . . . . . 6049 1 289 . 1 1 32 32 GLN HB2 H 1 2.220 0.000 . . . . . . . . . . 6049 1 290 . 1 1 32 32 GLN CG C 13 30.860 0.000 . . . . . . . . . . 6049 1 291 . 1 1 32 32 GLN HG2 H 1 2.481 0.000 . . . . . . . . . . 6049 1 292 . 1 1 32 32 GLN NE2 N 15 111.658 0.000 . . . . . . . . . . 6049 1 293 . 1 1 32 32 GLN HE21 H 1 7.775 0.000 . . . . . . . . . . 6049 1 294 . 1 1 32 32 GLN HE22 H 1 6.675 0.000 . . . . . . . . . . 6049 1 295 . 1 1 33 33 MET N N 15 119.070 0.000 . . . . . . . . . . 6049 1 296 . 1 1 33 33 MET H H 1 8.643 0.000 . . . . . . . . . . 6049 1 297 . 1 1 33 33 MET CA C 13 57.136 0.000 . . . . . . . . . . 6049 1 298 . 1 1 33 33 MET HA H 1 3.913 0.000 . . . . . . . . . . 6049 1 299 . 1 1 33 33 MET CB C 13 32.028 0.000 . . . . . . . . . . 6049 1 300 . 1 1 33 33 MET HB2 H 1 1.969 0.000 . . . . . . . . . . 6049 1 301 . 1 1 33 33 MET CG C 13 30.276 0.000 . . . . . . . . . . 6049 1 302 . 1 1 33 33 MET HG2 H 1 2.869 0.000 . . . . . . . . . . 6049 1 303 . 1 1 33 33 MET HG3 H 1 2.426 0.000 . . . . . . . . . . 6049 1 304 . 1 1 34 34 VAL N N 15 114.570 0.000 . . . . . . . . . . 6049 1 305 . 1 1 34 34 VAL H H 1 8.235 0.000 . . . . . . . . . . 6049 1 306 . 1 1 34 34 VAL CA C 13 60.055 0.000 . . . . . . . . . . 6049 1 307 . 1 1 34 34 VAL HA H 1 3.741 0.000 . . . . . . . . . . 6049 1 308 . 1 1 34 34 VAL CB C 13 28.524 0.000 . . . . . . . . . . 6049 1 309 . 1 1 34 34 VAL HB H 1 1.326 0.000 . . . . . . . . . . 6049 1 310 . 1 1 34 34 VAL HG21 H 1 0.611 0.000 . . . . . . . . . . 6049 1 311 . 1 1 34 34 VAL HG22 H 1 0.611 0.000 . . . . . . . . . . 6049 1 312 . 1 1 34 34 VAL HG23 H 1 0.611 0.000 . . . . . . . . . . 6049 1 313 . 1 1 34 34 VAL HG11 H 1 0.867 0.000 . . . . . . . . . . 6049 1 314 . 1 1 34 34 VAL HG12 H 1 0.867 0.000 . . . . . . . . . . 6049 1 315 . 1 1 34 34 VAL HG13 H 1 0.867 0.000 . . . . . . . . . . 6049 1 316 . 1 1 34 34 VAL CG1 C 13 20.350 0.000 . . . . . . . . . . 6049 1 317 . 1 1 34 34 VAL CG2 C 13 18.598 0.000 . . . . . . . . . . 6049 1 318 . 1 1 35 35 GLY N N 15 104.776 0.000 . . . . . . . . . . 6049 1 319 . 1 1 35 35 GLY H H 1 7.153 0.000 . . . . . . . . . . 6049 1 320 . 1 1 35 35 GLY CA C 13 43.706 0.000 . . . . . . . . . . 6049 1 321 . 1 1 35 35 GLY HA2 H 1 3.905 0.000 . . . . . . . . . . 6049 1 322 . 1 1 35 35 GLY HA3 H 1 4.280 0.000 . . . . . . . . . . 6049 1 323 . 1 1 36 36 LEU N N 15 119.335 0.000 . . . . . . . . . . 6049 1 324 . 1 1 36 36 LEU H H 1 7.284 0.000 . . . . . . . . . . 6049 1 325 . 1 1 36 36 LEU CA C 13 55.384 0.000 . . . . . . . . . . 6049 1 326 . 1 1 36 36 LEU HA H 1 3.970 0.000 . . . . . . . . . . 6049 1 327 . 1 1 36 36 LEU CB C 13 39.619 0.000 . . . . . . . . . . 6049 1 328 . 1 1 36 36 LEU HB2 H 1 1.666 0.000 . . . . . . . . . . 6049 1 329 . 1 1 36 36 LEU CG C 13 26.189 0.000 . . . . . . . . . . 6049 1 330 . 1 1 36 36 LEU HG H 1 1.589 0.000 . . . . . . . . . . 6049 1 331 . 1 1 36 36 LEU HD21 H 1 1.432 0.000 . . . . . . . . . . 6049 1 332 . 1 1 36 36 LEU HD22 H 1 1.432 0.000 . . . . . . . . . . 6049 1 333 . 1 1 36 36 LEU HD23 H 1 1.432 0.000 . . . . . . . . . . 6049 1 334 . 1 1 36 36 LEU CD2 C 13 23.269 0.000 . . . . . . . . . . 6049 1 335 . 1 1 37 37 LYS N N 15 115.364 0.000 . . . . . . . . . . 6049 1 336 . 1 1 37 37 LYS H H 1 8.052 0.000 . . . . . . . . . . 6049 1 337 . 1 1 37 37 LYS CA C 13 54.800 0.000 . . . . . . . . . . 6049 1 338 . 1 1 37 37 LYS HA H 1 3.893 0.000 . . . . . . . . . . 6049 1 339 . 1 1 37 37 LYS CB C 13 26.773 0.000 . . . . . . . . . . 6049 1 340 . 1 1 37 37 LYS HB3 H 1 1.657 0.000 . . . . . . . . . . 6049 1 341 . 1 1 37 37 LYS HB2 H 1 1.870 0.000 . . . . . . . . . . 6049 1 342 . 1 1 37 37 LYS CG C 13 21.517 0.000 . . . . . . . . . . 6049 1 343 . 1 1 37 37 LYS HG2 H 1 1.374 0.000 . . . . . . . . . . 6049 1 344 . 1 1 37 37 LYS HD2 H 1 1.670 0.000 . . . . . . . . . . 6049 1 345 . 1 1 37 37 LYS HE2 H 1 2.956 0.000 . . . . . . . . . . 6049 1 346 . 1 1 38 38 LYS N N 15 114.041 0.000 . . . . . . . . . . 6049 1 347 . 1 1 38 38 LYS H H 1 7.015 0.000 . . . . . . . . . . 6049 1 348 . 1 1 38 38 LYS CA C 13 53.049 0.000 . . . . . . . . . . 6049 1 349 . 1 1 38 38 LYS HA H 1 4.330 0.000 . . . . . . . . . . 6049 1 350 . 1 1 38 38 LYS CB C 13 30.276 0.000 . . . . . . . . . . 6049 1 351 . 1 1 38 38 LYS HB2 H 1 1.992 0.000 . . . . . . . . . . 6049 1 352 . 1 1 38 38 LYS HB3 H 1 1.703 0.000 . . . . . . . . . . 6049 1 353 . 1 1 38 38 LYS CG C 13 22.101 0.000 . . . . . . . . . . 6049 1 354 . 1 1 38 38 LYS HG2 H 1 1.356 0.000 . . . . . . . . . . 6049 1 355 . 1 1 38 38 LYS CD C 13 26.189 0.000 . . . . . . . . . . 6049 1 356 . 1 1 38 38 LYS HD2 H 1 1.673 0.000 . . . . . . . . . . 6049 1 357 . 1 1 38 38 LYS CE C 13 39.619 0.000 . . . . . . . . . . 6049 1 358 . 1 1 38 38 LYS HE2 H 1 2.830 0.000 . . . . . . . . . . 6049 1 359 . 1 1 39 39 LYS N N 15 118.012 0.000 . . . . . . . . . . 6049 1 360 . 1 1 39 39 LYS H H 1 6.991 0.000 . . . . . . . . . . 6049 1 361 . 1 1 39 39 LYS CA C 13 50.129 0.000 . . . . . . . . . . 6049 1 362 . 1 1 39 39 LYS HA H 1 3.987 0.000 . . . . . . . . . . 6049 1 363 . 1 1 39 39 LYS CB C 13 29.692 0.000 . . . . . . . . . . 6049 1 364 . 1 1 39 39 LYS HB2 H 1 2.033 0.000 . . . . . . . . . . 6049 1 365 . 1 1 39 39 LYS HB3 H 1 2.164 0.000 . . . . . . . . . . 6049 1 366 . 1 1 39 39 LYS CG C 13 21.517 0.000 . . . . . . . . . . 6049 1 367 . 1 1 39 39 LYS HG2 H 1 1.744 0.000 . . . . . . . . . . 6049 1 368 . 1 1 39 39 LYS CD C 13 24.437 0.000 . . . . . . . . . . 6049 1 369 . 1 1 39 39 LYS HD2 H 1 1.136 0.000 . . . . . . . . . . 6049 1 370 . 1 1 39 39 LYS HE2 H 1 2.519 0.000 . . . . . . . . . . 6049 1 371 . 1 1 40 40 SER N N 15 117.482 0.000 . . . . . . . . . . 6049 1 372 . 1 1 40 40 SER H H 1 9.235 0.000 . . . . . . . . . . 6049 1 373 . 1 1 40 40 SER CA C 13 54.800 0.000 . . . . . . . . . . 6049 1 374 . 1 1 40 40 SER HA H 1 4.350 0.000 . . . . . . . . . . 6049 1 375 . 1 1 40 40 SER CB C 13 63.559 0.000 . . . . . . . . . . 6049 1 376 . 1 1 40 40 SER HB2 H 1 4.067 0.000 . . . . . . . . . . 6049 1 377 . 1 1 41 41 ALA N N 15 123.306 0.000 . . . . . . . . . . 6049 1 378 . 1 1 41 41 ALA H H 1 8.826 0.000 . . . . . . . . . . 6049 1 379 . 1 1 41 41 ALA CA C 13 52.465 0.000 . . . . . . . . . . 6049 1 380 . 1 1 41 41 ALA HA H 1 4.051 0.000 . . . . . . . . . . 6049 1 381 . 1 1 41 41 ALA HB1 H 1 1.425 0.000 . . . . . . . . . . 6049 1 382 . 1 1 41 41 ALA HB2 H 1 1.425 0.000 . . . . . . . . . . 6049 1 383 . 1 1 41 41 ALA HB3 H 1 1.425 0.000 . . . . . . . . . . 6049 1 384 . 1 1 41 41 ALA CB C 13 15.094 0.000 . . . . . . . . . . 6049 1 385 . 1 1 42 42 ASP N N 15 115.894 0.000 . . . . . . . . . . 6049 1 386 . 1 1 42 42 ASP H H 1 8.277 0.000 . . . . . . . . . . 6049 1 387 . 1 1 42 42 ASP CA C 13 54.800 0.000 . . . . . . . . . . 6049 1 388 . 1 1 42 42 ASP HA H 1 4.316 0.000 . . . . . . . . . . 6049 1 389 . 1 1 42 42 ASP CB C 13 37.867 0.000 . . . . . . . . . . 6049 1 390 . 1 1 42 42 ASP HB2 H 1 2.530 0.000 . . . . . . . . . . 6049 1 391 . 1 1 43 43 ASP N N 15 122.247 0.000 . . . . . . . . . . 6049 1 392 . 1 1 43 43 ASP H H 1 7.778 0.000 . . . . . . . . . . 6049 1 393 . 1 1 43 43 ASP CA C 13 54.800 0.000 . . . . . . . . . . 6049 1 394 . 1 1 43 43 ASP HA H 1 4.515 0.000 . . . . . . . . . . 6049 1 395 . 1 1 43 43 ASP CB C 13 37.867 0.000 . . . . . . . . . . 6049 1 396 . 1 1 43 43 ASP HB2 H 1 2.320 0.000 . . . . . . . . . . 6049 1 397 . 1 1 43 43 ASP HB3 H 1 2.980 0.000 . . . . . . . . . . 6049 1 398 . 1 1 44 44 VAL N N 15 121.188 0.000 . . . . . . . . . . 6049 1 399 . 1 1 44 44 VAL H H 1 8.278 0.000 . . . . . . . . . . 6049 1 400 . 1 1 44 44 VAL CA C 13 65.311 0.000 . . . . . . . . . . 6049 1 401 . 1 1 44 44 VAL HA H 1 3.430 0.000 . . . . . . . . . . 6049 1 402 . 1 1 44 44 VAL CB C 13 28.524 0.000 . . . . . . . . . . 6049 1 403 . 1 1 44 44 VAL HB H 1 2.206 0.000 . . . . . . . . . . 6049 1 404 . 1 1 44 44 VAL HG11 H 1 0.913 0.000 . . . . . . . . . . 6049 1 405 . 1 1 44 44 VAL HG12 H 1 0.913 0.000 . . . . . . . . . . 6049 1 406 . 1 1 44 44 VAL HG13 H 1 0.913 0.000 . . . . . . . . . . 6049 1 407 . 1 1 44 44 VAL HG21 H 1 0.919 0.000 . . . . . . . . . . 6049 1 408 . 1 1 44 44 VAL HG22 H 1 0.919 0.000 . . . . . . . . . . 6049 1 409 . 1 1 44 44 VAL HG23 H 1 0.919 0.000 . . . . . . . . . . 6049 1 410 . 1 1 44 44 VAL CG1 C 13 20.933 0.000 . . . . . . . . . . 6049 1 411 . 1 1 45 45 LYS N N 15 118.012 0.000 . . . . . . . . . . 6049 1 412 . 1 1 45 45 LYS H H 1 7.700 0.000 . . . . . . . . . . 6049 1 413 . 1 1 45 45 LYS CA C 13 56.552 0.000 . . . . . . . . . . 6049 1 414 . 1 1 45 45 LYS HA H 1 3.910 0.000 . . . . . . . . . . 6049 1 415 . 1 1 45 45 LYS CB C 13 28.524 0.000 . . . . . . . . . . 6049 1 416 . 1 1 45 45 LYS HB2 H 1 1.923 0.000 . . . . . . . . . . 6049 1 417 . 1 1 45 45 LYS HB3 H 1 1.635 0.000 . . . . . . . . . . 6049 1 418 . 1 1 45 45 LYS CG C 13 22.101 0.000 . . . . . . . . . . 6049 1 419 . 1 1 45 45 LYS HG2 H 1 1.178 0.000 . . . . . . . . . . 6049 1 420 . 1 1 45 45 LYS HG3 H 1 1.320 0.000 . . . . . . . . . . 6049 1 421 . 1 1 45 45 LYS HD2 H 1 1.693 0.000 . . . . . . . . . . 6049 1 422 . 1 1 45 45 LYS HE2 H 1 2.964 0.000 . . . . . . . . . . 6049 1 423 . 1 1 46 46 LYS N N 15 118.276 0.000 . . . . . . . . . . 6049 1 424 . 1 1 46 46 LYS H H 1 7.582 0.000 . . . . . . . . . . 6049 1 425 . 1 1 46 46 LYS CA C 13 57.720 0.000 . . . . . . . . . . 6049 1 426 . 1 1 46 46 LYS HA H 1 4.068 0.000 . . . . . . . . . . 6049 1 427 . 1 1 46 46 LYS CB C 13 29.692 0.000 . . . . . . . . . . 6049 1 428 . 1 1 46 46 LYS HB2 H 1 2.180 0.000 . . . . . . . . . . 6049 1 429 . 1 1 46 46 LYS HB3 H 1 1.828 0.000 . . . . . . . . . . 6049 1 430 . 1 1 46 46 LYS CG C 13 22.101 0.000 . . . . . . . . . . 6049 1 431 . 1 1 46 46 LYS HG2 H 1 1.650 0.000 . . . . . . . . . . 6049 1 432 . 1 1 46 46 LYS HG3 H 1 1.451 0.000 . . . . . . . . . . 6049 1 433 . 1 1 46 46 LYS CD C 13 25.605 0.000 . . . . . . . . . . 6049 1 434 . 1 1 46 46 LYS HD2 H 1 1.371 0.000 . . . . . . . . . . 6049 1 435 . 1 1 46 46 LYS CE C 13 39.619 0.000 . . . . . . . . . . 6049 1 436 . 1 1 46 46 LYS HE2 H 1 2.906 0.000 . . . . . . . . . . 6049 1 437 . 1 1 47 47 VAL N N 15 120.129 0.000 . . . . . . . . . . 6049 1 438 . 1 1 47 47 VAL H H 1 7.748 0.000 . . . . . . . . . . 6049 1 439 . 1 1 47 47 VAL CA C 13 64.143 0.000 . . . . . . . . . . 6049 1 440 . 1 1 47 47 VAL HA H 1 3.419 0.000 . . . . . . . . . . 6049 1 441 . 1 1 47 47 VAL CB C 13 28.524 0.000 . . . . . . . . . . 6049 1 442 . 1 1 47 47 VAL HB H 1 2.570 0.000 . . . . . . . . . . 6049 1 443 . 1 1 47 47 VAL HG11 H 1 0.927 0.000 . . . . . . . . . . 6049 1 444 . 1 1 47 47 VAL HG12 H 1 0.927 0.000 . . . . . . . . . . 6049 1 445 . 1 1 47 47 VAL HG13 H 1 0.927 0.000 . . . . . . . . . . 6049 1 446 . 1 1 47 47 VAL HG21 H 1 1.109 0.000 . . . . . . . . . . 6049 1 447 . 1 1 47 47 VAL HG22 H 1 1.109 0.000 . . . . . . . . . . 6049 1 448 . 1 1 47 47 VAL HG23 H 1 1.109 0.000 . . . . . . . . . . 6049 1 449 . 1 1 47 47 VAL CG1 C 13 20.350 0.000 . . . . . . . . . . 6049 1 450 . 1 1 47 47 VAL CG2 C 13 18.598 0.000 . . . . . . . . . . 6049 1 451 . 1 1 48 48 PHE N N 15 119.335 0.000 . . . . . . . . . . 6049 1 452 . 1 1 48 48 PHE H H 1 8.001 0.000 . . . . . . . . . . 6049 1 453 . 1 1 48 48 PHE CA C 13 59.472 0.000 . . . . . . . . . . 6049 1 454 . 1 1 48 48 PHE HA H 1 3.942 0.000 . . . . . . . . . . 6049 1 455 . 1 1 48 48 PHE CB C 13 34.947 0.000 . . . . . . . . . . 6049 1 456 . 1 1 48 48 PHE HB2 H 1 3.165 0.000 . . . . . . . . . . 6049 1 457 . 1 1 48 48 PHE HZ H 1 6.160 0.000 . . . . . . . . . . 6049 1 458 . 1 1 48 48 PHE HD1 H 1 7.081 0.000 . . . . . . . . . . 6049 1 459 . 1 1 48 48 PHE HE1 H 1 6.845 0.000 . . . . . . . . . . 6049 1 460 . 1 1 49 49 HIS N N 15 117.217 0.000 . . . . . . . . . . 6049 1 461 . 1 1 49 49 HIS H H 1 8.762 0.000 . . . . . . . . . . 6049 1 462 . 1 1 49 49 HIS HA H 1 3.504 0.000 . . . . . . . . . . 6049 1 463 . 1 1 49 49 HIS HB2 H 1 2.518 0.000 . . . . . . . . . . 6049 1 464 . 1 1 50 50 MET N N 15 121.453 0.000 . . . . . . . . . . 6049 1 465 . 1 1 50 50 MET H H 1 8.200 0.000 . . . . . . . . . . 6049 1 466 . 1 1 50 50 MET HA H 1 3.922 0.000 . . . . . . . . . . 6049 1 467 . 1 1 50 50 MET HB2 H 1 1.899 0.000 . . . . . . . . . . 6049 1 468 . 1 1 50 50 MET HB3 H 1 1.496 0.000 . . . . . . . . . . 6049 1 469 . 1 1 50 50 MET HG2 H 1 1.000 0.000 . . . . . . . . . . 6049 1 470 . 1 1 51 51 LEU N N 15 118.012 0.000 . . . . . . . . . . 6049 1 471 . 1 1 51 51 LEU H H 1 7.260 0.000 . . . . . . . . . . 6049 1 472 . 1 1 51 51 LEU CA C 13 52.465 0.000 . . . . . . . . . . 6049 1 473 . 1 1 51 51 LEU HA H 1 3.889 0.000 . . . . . . . . . . 6049 1 474 . 1 1 51 51 LEU CB C 13 39.035 0.000 . . . . . . . . . . 6049 1 475 . 1 1 51 51 LEU HB2 H 1 1.387 0.000 . . . . . . . . . . 6049 1 476 . 1 1 51 51 LEU HB3 H 1 1.037 0.000 . . . . . . . . . . 6049 1 477 . 1 1 51 51 LEU CG C 13 23.269 0.000 . . . . . . . . . . 6049 1 478 . 1 1 51 51 LEU HG H 1 1.642 0.000 . . . . . . . . . . 6049 1 479 . 1 1 51 51 LEU CD1 C 13 19.182 0.000 . . . . . . . . . . 6049 1 480 . 1 1 51 51 LEU HD11 H 1 0.669 0.000 . . . . . . . . . . 6049 1 481 . 1 1 51 51 LEU HD12 H 1 0.669 0.000 . . . . . . . . . . 6049 1 482 . 1 1 51 51 LEU HD13 H 1 0.669 0.000 . . . . . . . . . . 6049 1 483 . 1 1 52 52 ASP N N 15 118.012 0.000 . . . . . . . . . . 6049 1 484 . 1 1 52 52 ASP H H 1 6.921 0.000 . . . . . . . . . . 6049 1 485 . 1 1 52 52 ASP CA C 13 48.961 0.000 . . . . . . . . . . 6049 1 486 . 1 1 52 52 ASP HA H 1 4.328 0.000 . . . . . . . . . . 6049 1 487 . 1 1 52 52 ASP CB C 13 35.531 0.000 . . . . . . . . . . 6049 1 488 . 1 1 52 52 ASP HB2 H 1 2.499 0.000 . . . . . . . . . . 6049 1 489 . 1 1 53 53 LYS N N 15 125.424 0.000 . . . . . . . . . . 6049 1 490 . 1 1 53 53 LYS H H 1 7.027 0.000 . . . . . . . . . . 6049 1 491 . 1 1 53 53 LYS CA C 13 56.552 0.000 . . . . . . . . . . 6049 1 492 . 1 1 53 53 LYS HA H 1 3.759 0.000 . . . . . . . . . . 6049 1 493 . 1 1 53 53 LYS CB C 13 29.108 0.000 . . . . . . . . . . 6049 1 494 . 1 1 53 53 LYS HB2 H 1 1.840 0.000 . . . . . . . . . . 6049 1 495 . 1 1 53 53 LYS HB3 H 1 1.636 0.000 . . . . . . . . . . 6049 1 496 . 1 1 53 53 LYS CG C 13 22.101 0.000 . . . . . . . . . . 6049 1 497 . 1 1 53 53 LYS HG2 H 1 1.460 0.000 . . . . . . . . . . 6049 1 498 . 1 1 53 53 LYS HG3 H 1 1.332 0.000 . . . . . . . . . . 6049 1 499 . 1 1 53 53 LYS CD C 13 26.189 0.000 . . . . . . . . . . 6049 1 500 . 1 1 53 53 LYS HD2 H 1 1.680 0.000 . . . . . . . . . . 6049 1 501 . 1 1 53 53 LYS HD3 H 1 1.630 0.000 . . . . . . . . . . 6049 1 502 . 1 1 53 53 LYS HE2 H 1 2.553 0.000 . . . . . . . . . . 6049 1 503 . 1 1 54 54 ASP N N 15 114.306 0.000 . . . . . . . . . . 6049 1 504 . 1 1 54 54 ASP H H 1 8.268 0.000 . . . . . . . . . . 6049 1 505 . 1 1 54 54 ASP CA C 13 50.129 0.000 . . . . . . . . . . 6049 1 506 . 1 1 54 54 ASP HA H 1 4.520 0.000 . . . . . . . . . . 6049 1 507 . 1 1 54 54 ASP CB C 13 36.699 0.000 . . . . . . . . . . 6049 1 508 . 1 1 54 54 ASP HB2 H 1 3.020 0.000 . . . . . . . . . . 6049 1 509 . 1 1 54 54 ASP HB3 H 1 2.659 0.000 . . . . . . . . . . 6049 1 510 . 1 1 55 55 LYS N N 15 115.100 0.000 . . . . . . . . . . 6049 1 511 . 1 1 55 55 LYS H H 1 7.764 0.000 . . . . . . . . . . 6049 1 512 . 1 1 55 55 LYS CA C 13 54.216 0.000 . . . . . . . . . . 6049 1 513 . 1 1 55 55 LYS HA H 1 3.841 0.000 . . . . . . . . . . 6049 1 514 . 1 1 55 55 LYS CB C 13 25.605 0.000 . . . . . . . . . . 6049 1 515 . 1 1 55 55 LYS HB2 H 1 1.928 0.000 . . . . . . . . . . 6049 1 516 . 1 1 55 55 LYS CG C 13 22.101 0.000 . . . . . . . . . . 6049 1 517 . 1 1 55 55 LYS HG2 H 1 1.312 0.000 . . . . . . . . . . 6049 1 518 . 1 1 55 55 LYS CD C 13 28.524 0.000 . . . . . . . . . . 6049 1 519 . 1 1 55 55 LYS HD2 H 1 1.662 0.000 . . . . . . . . . . 6049 1 520 . 1 1 55 55 LYS CE C 13 39.035 0.000 . . . . . . . . . . 6049 1 521 . 1 1 55 55 LYS HE2 H 1 3.020 0.000 . . . . . . . . . . 6049 1 522 . 1 1 56 56 SER N N 15 115.629 0.000 . . . . . . . . . . 6049 1 523 . 1 1 56 56 SER H H 1 8.722 0.000 . . . . . . . . . . 6049 1 524 . 1 1 56 56 SER CA C 13 56.552 0.000 . . . . . . . . . . 6049 1 525 . 1 1 56 56 SER HA H 1 4.273 0.000 . . . . . . . . . . 6049 1 526 . 1 1 56 56 SER CB C 13 61.807 0.000 . . . . . . . . . . 6049 1 527 . 1 1 56 56 SER HB2 H 1 4.112 0.000 . . . . . . . . . . 6049 1 528 . 1 1 57 57 GLY N N 15 114.306 0.000 . . . . . . . . . . 6049 1 529 . 1 1 57 57 GLY H H 1 10.530 0.000 . . . . . . . . . . 6049 1 530 . 1 1 57 57 GLY CA C 13 41.954 0.000 . . . . . . . . . . 6049 1 531 . 1 1 57 57 GLY HA2 H 1 3.344 0.000 . . . . . . . . . . 6049 1 532 . 1 1 57 57 GLY HA3 H 1 4.100 0.000 . . . . . . . . . . 6049 1 533 . 1 1 58 58 PHE N N 15 113.776 0.000 . . . . . . . . . . 6049 1 534 . 1 1 58 58 PHE H H 1 7.979 0.000 . . . . . . . . . . 6049 1 535 . 1 1 58 58 PHE CA C 13 53.049 0.000 . . . . . . . . . . 6049 1 536 . 1 1 58 58 PHE HA H 1 5.175 0.000 . . . . . . . . . . 6049 1 537 . 1 1 58 58 PHE CB C 13 41.370 0.000 . . . . . . . . . . 6049 1 538 . 1 1 58 58 PHE HB2 H 1 2.812 0.000 . . . . . . . . . . 6049 1 539 . 1 1 58 58 PHE HB3 H 1 2.466 0.000 . . . . . . . . . . 6049 1 540 . 1 1 58 58 PHE HD1 H 1 6.947 0.000 . . . . . . . . . . 6049 1 541 . 1 1 59 59 ILE N N 15 126.218 0.000 . . . . . . . . . . 6049 1 542 . 1 1 59 59 ILE H H 1 9.984 0.000 . . . . . . . . . . 6049 1 543 . 1 1 59 59 ILE CA C 13 57.720 0.000 . . . . . . . . . . 6049 1 544 . 1 1 59 59 ILE HA H 1 4.847 0.000 . . . . . . . . . . 6049 1 545 . 1 1 59 59 ILE CB C 13 34.947 0.000 . . . . . . . . . . 6049 1 546 . 1 1 59 59 ILE HB H 1 1.729 0.000 . . . . . . . . . . 6049 1 547 . 1 1 59 59 ILE HG21 H 1 0.767 0.000 . . . . . . . . . . 6049 1 548 . 1 1 59 59 ILE HG22 H 1 0.767 0.000 . . . . . . . . . . 6049 1 549 . 1 1 59 59 ILE HG23 H 1 0.767 0.000 . . . . . . . . . . 6049 1 550 . 1 1 59 59 ILE CG2 C 13 15.678 0.000 . . . . . . . . . . 6049 1 551 . 1 1 59 59 ILE CG1 C 13 23.853 0.000 . . . . . . . . . . 6049 1 552 . 1 1 59 59 ILE HG12 H 1 1.048 0.000 . . . . . . . . . . 6049 1 553 . 1 1 59 59 ILE HD11 H 1 0.244 0.000 . . . . . . . . . . 6049 1 554 . 1 1 59 59 ILE HD12 H 1 0.244 0.000 . . . . . . . . . . 6049 1 555 . 1 1 59 59 ILE HD13 H 1 0.244 0.000 . . . . . . . . . . 6049 1 556 . 1 1 59 59 ILE CD1 C 13 11.591 0.000 . . . . . . . . . . 6049 1 557 . 1 1 60 60 GLU N N 15 126.218 0.000 . . . . . . . . . . 6049 1 558 . 1 1 60 60 GLU H H 1 7.507 0.000 . . . . . . . . . . 6049 1 559 . 1 1 60 60 GLU CA C 13 54.800 0.000 . . . . . . . . . . 6049 1 560 . 1 1 60 60 GLU HA H 1 4.386 0.000 . . . . . . . . . . 6049 1 561 . 1 1 60 60 GLU CB C 13 26.773 0.000 . . . . . . . . . . 6049 1 562 . 1 1 60 60 GLU HB2 H 1 1.861 0.000 . . . . . . . . . . 6049 1 563 . 1 1 60 60 GLU CG C 13 29.692 0.000 . . . . . . . . . . 6049 1 564 . 1 1 60 60 GLU HG2 H 1 2.503 0.000 . . . . . . . . . . 6049 1 565 . 1 1 61 61 GLU N N 15 121.453 0.000 . . . . . . . . . . 6049 1 566 . 1 1 61 61 GLU H H 1 9.303 0.000 . . . . . . . . . . 6049 1 567 . 1 1 61 61 GLU CA C 13 58.304 0.000 . . . . . . . . . . 6049 1 568 . 1 1 61 61 GLU HA H 1 3.506 0.000 . . . . . . . . . . 6049 1 569 . 1 1 61 61 GLU CB C 13 27.356 0.000 . . . . . . . . . . 6049 1 570 . 1 1 61 61 GLU HB2 H 1 1.991 0.000 . . . . . . . . . . 6049 1 571 . 1 1 61 61 GLU CG C 13 33.779 0.000 . . . . . . . . . . 6049 1 572 . 1 1 61 61 GLU HG2 H 1 1.833 0.000 . . . . . . . . . . 6049 1 573 . 1 1 61 61 GLU HG3 H 1 2.166 0.000 . . . . . . . . . . 6049 1 574 . 1 1 62 62 ASP N N 15 115.094 0.000 . . . . . . . . . . 6049 1 575 . 1 1 62 62 ASP H H 1 8.570 0.000 . . . . . . . . . . 6049 1 576 . 1 1 62 62 ASP CA C 13 53.632 0.000 . . . . . . . . . . 6049 1 577 . 1 1 62 62 ASP HA H 1 4.099 0.000 . . . . . . . . . . 6049 1 578 . 1 1 62 62 ASP CB C 13 36.115 0.000 . . . . . . . . . . 6049 1 579 . 1 1 62 62 ASP HB2 H 1 2.620 0.000 . . . . . . . . . . 6049 1 580 . 1 1 62 62 ASP HB3 H 1 2.570 0.000 . . . . . . . . . . 6049 1 581 . 1 1 63 63 GLU N N 15 119.335 0.000 . . . . . . . . . . 6049 1 582 . 1 1 63 63 GLU H H 1 7.366 0.000 . . . . . . . . . . 6049 1 583 . 1 1 63 63 GLU CA C 13 54.800 0.000 . . . . . . . . . . 6049 1 584 . 1 1 63 63 GLU HA H 1 4.023 0.000 . . . . . . . . . . 6049 1 585 . 1 1 63 63 GLU CB C 13 28.524 0.000 . . . . . . . . . . 6049 1 586 . 1 1 63 63 GLU HB2 H 1 2.563 0.000 . . . . . . . . . . 6049 1 587 . 1 1 63 63 GLU HB3 H 1 1.947 0.000 . . . . . . . . . . 6049 1 588 . 1 1 63 63 GLU CG C 13 33.779 0.000 . . . . . . . . . . 6049 1 589 . 1 1 63 63 GLU HG2 H 1 2.210 0.000 . . . . . . . . . . 6049 1 590 . 1 1 64 64 LEU N N 15 121.718 0.000 . . . . . . . . . . 6049 1 591 . 1 1 64 64 LEU H H 1 8.173 0.000 . . . . . . . . . . 6049 1 592 . 1 1 64 64 LEU CA C 13 54.216 0.000 . . . . . . . . . . 6049 1 593 . 1 1 64 64 LEU HA H 1 3.838 0.000 . . . . . . . . . . 6049 1 594 . 1 1 64 64 LEU CB C 13 39.035 0.000 . . . . . . . . . . 6049 1 595 . 1 1 64 64 LEU HB2 H 1 1.770 0.000 . . . . . . . . . . 6049 1 596 . 1 1 64 64 LEU CG C 13 22.101 0.000 . . . . . . . . . . 6049 1 597 . 1 1 64 64 LEU HG H 1 1.446 0.000 . . . . . . . . . . 6049 1 598 . 1 1 64 64 LEU HD11 H 1 0.801 0.000 . . . . . . . . . . 6049 1 599 . 1 1 64 64 LEU HD12 H 1 0.801 0.000 . . . . . . . . . . 6049 1 600 . 1 1 64 64 LEU HD13 H 1 0.801 0.000 . . . . . . . . . . 6049 1 601 . 1 1 64 64 LEU HD21 H 1 1.054 0.000 . . . . . . . . . . 6049 1 602 . 1 1 64 64 LEU HD22 H 1 1.054 0.000 . . . . . . . . . . 6049 1 603 . 1 1 64 64 LEU HD23 H 1 1.054 0.000 . . . . . . . . . . 6049 1 604 . 1 1 64 64 LEU CD1 C 13 25.605 0.000 . . . . . . . . . . 6049 1 605 . 1 1 65 65 GLY N N 15 102.923 0.000 . . . . . . . . . . 6049 1 606 . 1 1 65 65 GLY H H 1 7.601 0.000 . . . . . . . . . . 6049 1 607 . 1 1 65 65 GLY CA C 13 43.706 0.000 . . . . . . . . . . 6049 1 608 . 1 1 65 65 GLY HA2 H 1 3.793 0.000 . . . . . . . . . . 6049 1 609 . 1 1 65 65 GLY HA3 H 1 3.741 0.000 . . . . . . . . . . 6049 1 610 . 1 1 66 66 PHE N N 15 117.217 0.000 . . . . . . . . . . 6049 1 611 . 1 1 66 66 PHE H H 1 7.040 0.000 . . . . . . . . . . 6049 1 612 . 1 1 66 66 PHE CA C 13 53.049 0.000 . . . . . . . . . . 6049 1 613 . 1 1 66 66 PHE HA H 1 5.024 0.000 . . . . . . . . . . 6049 1 614 . 1 1 66 66 PHE CB C 13 36.115 0.000 . . . . . . . . . . 6049 1 615 . 1 1 66 66 PHE HB2 H 1 3.568 0.000 . . . . . . . . . . 6049 1 616 . 1 1 66 66 PHE HD1 H 1 6.848 0.000 . . . . . . . . . . 6049 1 617 . 1 1 67 67 ILE N N 15 120.659 0.000 . . . . . . . . . . 6049 1 618 . 1 1 67 67 ILE H H 1 7.655 0.000 . . . . . . . . . . 6049 1 619 . 1 1 67 67 ILE CA C 13 63.559 0.000 . . . . . . . . . . 6049 1 620 . 1 1 67 67 ILE HA H 1 4.010 0.000 . . . . . . . . . . 6049 1 621 . 1 1 67 67 ILE CB C 13 34.947 0.000 . . . . . . . . . . 6049 1 622 . 1 1 67 67 ILE HB H 1 2.120 0.000 . . . . . . . . . . 6049 1 623 . 1 1 67 67 ILE CG2 C 13 13.927 0.000 . . . . . . . . . . 6049 1 624 . 1 1 67 67 ILE CG1 C 13 26.773 0.000 . . . . . . . . . . 6049 1 625 . 1 1 67 67 ILE HG21 H 1 0.636 0.000 . . . . . . . . . . 6049 1 626 . 1 1 67 67 ILE HG22 H 1 0.636 0.000 . . . . . . . . . . 6049 1 627 . 1 1 67 67 ILE HG23 H 1 0.636 0.000 . . . . . . . . . . 6049 1 628 . 1 1 67 67 ILE HG12 H 1 1.829 0.000 . . . . . . . . . . 6049 1 629 . 1 1 67 67 ILE HD11 H 1 1.167 0.000 . . . . . . . . . . 6049 1 630 . 1 1 67 67 ILE HD12 H 1 1.167 0.000 . . . . . . . . . . 6049 1 631 . 1 1 67 67 ILE HD13 H 1 1.167 0.000 . . . . . . . . . . 6049 1 632 . 1 1 67 67 ILE CD1 C 13 10.423 0.000 . . . . . . . . . . 6049 1 633 . 1 1 68 68 LEU N N 15 118.806 0.000 . . . . . . . . . . 6049 1 634 . 1 1 68 68 LEU H H 1 8.292 0.000 . . . . . . . . . . 6049 1 635 . 1 1 68 68 LEU CA C 13 55.968 0.000 . . . . . . . . . . 6049 1 636 . 1 1 68 68 LEU HA H 1 3.980 0.000 . . . . . . . . . . 6049 1 637 . 1 1 68 68 LEU CB C 13 38.451 0.000 . . . . . . . . . . 6049 1 638 . 1 1 68 68 LEU HB2 H 1 1.099 0.000 . . . . . . . . . . 6049 1 639 . 1 1 68 68 LEU HB3 H 1 1.913 0.000 . . . . . . . . . . 6049 1 640 . 1 1 68 68 LEU CG C 13 22.685 0.000 . . . . . . . . . . 6049 1 641 . 1 1 68 68 LEU HG H 1 0.690 0.000 . . . . . . . . . . 6049 1 642 . 1 1 68 68 LEU HD11 H 1 0.018 0.000 . . . . . . . . . . 6049 1 643 . 1 1 68 68 LEU HD12 H 1 0.018 0.000 . . . . . . . . . . 6049 1 644 . 1 1 68 68 LEU HD13 H 1 0.018 0.000 . . . . . . . . . . 6049 1 645 . 1 1 68 68 LEU CD1 C 13 20.350 0.000 . . . . . . . . . . 6049 1 646 . 1 1 69 69 LYS N N 15 118.276 0.000 . . . . . . . . . . 6049 1 647 . 1 1 69 69 LYS H H 1 7.314 0.000 . . . . . . . . . . 6049 1 648 . 1 1 69 69 LYS CA C 13 54.216 0.000 . . . . . . . . . . 6049 1 649 . 1 1 69 69 LYS HA H 1 3.860 0.000 . . . . . . . . . . 6049 1 650 . 1 1 69 69 LYS CB C 13 38.451 0.000 . . . . . . . . . . 6049 1 651 . 1 1 69 69 LYS HB2 H 1 1.919 0.000 . . . . . . . . . . 6049 1 652 . 1 1 69 69 LYS CG C 13 23.269 0.000 . . . . . . . . . . 6049 1 653 . 1 1 69 69 LYS HG2 H 1 1.744 0.000 . . . . . . . . . . 6049 1 654 . 1 1 69 69 LYS HD2 H 1 1.327 0.000 . . . . . . . . . . 6049 1 655 . 1 1 70 70 GLY N N 15 105.570 0.000 . . . . . . . . . . 6049 1 656 . 1 1 70 70 GLY H H 1 7.872 0.000 . . . . . . . . . . 6049 1 657 . 1 1 70 70 GLY CA C 13 43.706 0.000 . . . . . . . . . . 6049 1 658 . 1 1 70 70 GLY HA2 H 1 3.235 0.000 . . . . . . . . . . 6049 1 659 . 1 1 70 70 GLY HA3 H 1 3.303 0.000 . . . . . . . . . . 6049 1 660 . 1 1 71 71 PHE N N 15 116.953 0.000 . . . . . . . . . . 6049 1 661 . 1 1 71 71 PHE H H 1 7.601 0.000 . . . . . . . . . . 6049 1 662 . 1 1 71 71 PHE CA C 13 57.136 0.000 . . . . . . . . . . 6049 1 663 . 1 1 71 71 PHE HA H 1 4.299 0.000 . . . . . . . . . . 6049 1 664 . 1 1 71 71 PHE CB C 13 36.699 0.000 . . . . . . . . . . 6049 1 665 . 1 1 71 71 PHE HB2 H 1 3.278 0.000 . . . . . . . . . . 6049 1 666 . 1 1 71 71 PHE HB3 H 1 3.017 0.000 . . . . . . . . . . 6049 1 667 . 1 1 71 71 PHE HD1 H 1 7.667 0.000 . . . . . . . . . . 6049 1 668 . 1 1 72 72 SER N N 15 112.717 0.000 . . . . . . . . . . 6049 1 669 . 1 1 72 72 SER H H 1 8.227 0.000 . . . . . . . . . . 6049 1 670 . 1 1 72 72 SER CA C 13 62.391 0.000 . . . . . . . . . . 6049 1 671 . 1 1 72 72 SER HA H 1 4.941 0.000 . . . . . . . . . . 6049 1 672 . 1 1 72 72 SER CB C 13 52.465 0.000 . . . . . . . . . . 6049 1 673 . 1 1 72 72 SER HB2 H 1 3.790 0.000 . . . . . . . . . . 6049 1 674 . 1 1 73 73 PRO CA C 13 62.391 0.000 . . . . . . . . . . 6049 1 675 . 1 1 73 73 PRO HA H 1 4.669 0.000 . . . . . . . . . . 6049 1 676 . 1 1 73 73 PRO CB C 13 29.692 0.000 . . . . . . . . . . 6049 1 677 . 1 1 73 73 PRO HB3 H 1 2.021 0.000 . . . . . . . . . . 6049 1 678 . 1 1 73 73 PRO HB2 H 1 2.292 0.000 . . . . . . . . . . 6049 1 679 . 1 1 73 73 PRO CG C 13 24.437 0.000 . . . . . . . . . . 6049 1 680 . 1 1 73 73 PRO HG2 H 1 2.048 0.000 . . . . . . . . . . 6049 1 681 . 1 1 73 73 PRO HD3 H 1 3.745 0.000 . . . . . . . . . . 6049 1 682 . 1 1 73 73 PRO HD2 H 1 3.910 0.000 . . . . . . . . . . 6049 1 683 . 1 1 74 74 ASP N N 15 115.100 0.000 . . . . . . . . . . 6049 1 684 . 1 1 74 74 ASP H H 1 7.928 0.000 . . . . . . . . . . 6049 1 685 . 1 1 74 74 ASP CA C 13 50.129 0.000 . . . . . . . . . . 6049 1 686 . 1 1 74 74 ASP HA H 1 4.546 0.000 . . . . . . . . . . 6049 1 687 . 1 1 74 74 ASP CB C 13 37.867 0.000 . . . . . . . . . . 6049 1 688 . 1 1 74 74 ASP HB2 H 1 2.603 0.000 . . . . . . . . . . 6049 1 689 . 1 1 75 75 ALA N N 15 123.041 0.000 . . . . . . . . . . 6049 1 690 . 1 1 75 75 ALA H H 1 7.819 0.000 . . . . . . . . . . 6049 1 691 . 1 1 75 75 ALA CA C 13 48.961 0.000 . . . . . . . . . . 6049 1 692 . 1 1 75 75 ALA HA H 1 4.193 0.000 . . . . . . . . . . 6049 1 693 . 1 1 75 75 ALA HB1 H 1 1.355 0.000 . . . . . . . . . . 6049 1 694 . 1 1 75 75 ALA HB2 H 1 1.355 0.000 . . . . . . . . . . 6049 1 695 . 1 1 75 75 ALA HB3 H 1 1.355 0.000 . . . . . . . . . . 6049 1 696 . 1 1 75 75 ALA CB C 13 19.182 0.000 . . . . . . . . . . 6049 1 697 . 1 1 76 76 ARG N N 15 115.629 0.000 . . . . . . . . . . 6049 1 698 . 1 1 76 76 ARG H H 1 7.979 0.000 . . . . . . . . . . 6049 1 699 . 1 1 76 76 ARG CA C 13 51.881 0.000 . . . . . . . . . . 6049 1 700 . 1 1 76 76 ARG HA H 1 4.335 0.000 . . . . . . . . . . 6049 1 701 . 1 1 76 76 ARG CB C 13 27.940 0.000 . . . . . . . . . . 6049 1 702 . 1 1 76 76 ARG HB3 H 1 1.768 0.000 . . . . . . . . . . 6049 1 703 . 1 1 76 76 ARG HB2 H 1 1.951 0.000 . . . . . . . . . . 6049 1 704 . 1 1 76 76 ARG CG C 13 23.853 0.000 . . . . . . . . . . 6049 1 705 . 1 1 76 76 ARG HG2 H 1 1.454 0.000 . . . . . . . . . . 6049 1 706 . 1 1 76 76 ARG HG3 H 1 1.129 0.000 . . . . . . . . . . 6049 1 707 . 1 1 76 76 ARG CD C 13 40.786 0.000 . . . . . . . . . . 6049 1 708 . 1 1 76 76 ARG HD2 H 1 0.577 0.000 . . . . . . . . . . 6049 1 709 . 1 1 77 77 ASP N N 15 117.747 0.000 . . . . . . . . . . 6049 1 710 . 1 1 77 77 ASP H H 1 8.164 0.000 . . . . . . . . . . 6049 1 711 . 1 1 77 77 ASP CA C 13 51.881 0.000 . . . . . . . . . . 6049 1 712 . 1 1 77 77 ASP HA H 1 4.567 0.000 . . . . . . . . . . 6049 1 713 . 1 1 77 77 ASP CB C 13 37.867 0.000 . . . . . . . . . . 6049 1 714 . 1 1 77 77 ASP HB2 H 1 2.595 0.000 . . . . . . . . . . 6049 1 715 . 1 1 77 77 ASP HB3 H 1 2.306 0.000 . . . . . . . . . . 6049 1 716 . 1 1 78 78 LEU N N 15 120.923 0.000 . . . . . . . . . . 6049 1 717 . 1 1 78 78 LEU H H 1 8.422 0.000 . . . . . . . . . . 6049 1 718 . 1 1 78 78 LEU CA C 13 51.881 0.000 . . . . . . . . . . 6049 1 719 . 1 1 78 78 LEU HA H 1 4.299 0.000 . . . . . . . . . . 6049 1 720 . 1 1 78 78 LEU CB C 13 39.035 0.000 . . . . . . . . . . 6049 1 721 . 1 1 78 78 LEU HB2 H 1 1.808 0.000 . . . . . . . . . . 6049 1 722 . 1 1 78 78 LEU HB3 H 1 1.487 0.000 . . . . . . . . . . 6049 1 723 . 1 1 78 78 LEU CG C 13 23.269 0.000 . . . . . . . . . . 6049 1 724 . 1 1 78 78 LEU HG H 1 0.307 0.000 . . . . . . . . . . 6049 1 725 . 1 1 78 78 LEU HD11 H 1 0.021 0.000 . . . . . . . . . . 6049 1 726 . 1 1 78 78 LEU HD12 H 1 0.021 0.000 . . . . . . . . . . 6049 1 727 . 1 1 78 78 LEU HD13 H 1 0.021 0.000 . . . . . . . . . . 6049 1 728 . 1 1 78 78 LEU CD1 C 13 18.598 0.000 . . . . . . . . . . 6049 1 729 . 1 1 79 79 SER N N 15 119.335 0.000 . . . . . . . . . . 6049 1 730 . 1 1 79 79 SER H H 1 10.160 0.000 . . . . . . . . . . 6049 1 731 . 1 1 79 79 SER CA C 13 54.216 0.000 . . . . . . . . . . 6049 1 732 . 1 1 79 79 SER HA H 1 4.468 0.000 . . . . . . . . . . 6049 1 733 . 1 1 79 79 SER CB C 13 63.559 0.000 . . . . . . . . . . 6049 1 734 . 1 1 79 79 SER HB2 H 1 4.040 0.000 . . . . . . . . . . 6049 1 735 . 1 1 80 80 ALA N N 15 125.424 0.000 . . . . . . . . . . 6049 1 736 . 1 1 80 80 ALA H H 1 9.051 0.000 . . . . . . . . . . 6049 1 737 . 1 1 80 80 ALA CA C 13 53.049 0.000 . . . . . . . . . . 6049 1 738 . 1 1 80 80 ALA HA H 1 4.120 0.000 . . . . . . . . . . 6049 1 739 . 1 1 80 80 ALA HB1 H 1 1.430 0.000 . . . . . . . . . . 6049 1 740 . 1 1 80 80 ALA HB2 H 1 1.430 0.000 . . . . . . . . . . 6049 1 741 . 1 1 80 80 ALA HB3 H 1 1.430 0.000 . . . . . . . . . . 6049 1 742 . 1 1 80 80 ALA CB C 13 15.094 0.000 . . . . . . . . . . 6049 1 743 . 1 1 81 81 LYS N N 15 118.541 0.000 . . . . . . . . . . 6049 1 744 . 1 1 81 81 LYS H H 1 8.333 0.000 . . . . . . . . . . 6049 1 745 . 1 1 81 81 LYS CA C 13 56.552 0.000 . . . . . . . . . . 6049 1 746 . 1 1 81 81 LYS HA H 1 3.949 0.000 . . . . . . . . . . 6049 1 747 . 1 1 81 81 LYS CB C 13 29.692 0.000 . . . . . . . . . . 6049 1 748 . 1 1 81 81 LYS HB2 H 1 1.862 0.000 . . . . . . . . . . 6049 1 749 . 1 1 81 81 LYS HB3 H 1 1.687 0.000 . . . . . . . . . . 6049 1 750 . 1 1 81 81 LYS CG C 13 21.517 0.000 . . . . . . . . . . 6049 1 751 . 1 1 81 81 LYS HG2 H 1 1.439 0.000 . . . . . . . . . . 6049 1 752 . 1 1 81 81 LYS HG3 H 1 1.570 0.000 . . . . . . . . . . 6049 1 753 . 1 1 81 81 LYS CD C 13 25.605 0.000 . . . . . . . . . . 6049 1 754 . 1 1 81 81 LYS HD2 H 1 1.620 0.000 . . . . . . . . . . 6049 1 755 . 1 1 81 81 LYS HE2 H 1 2.961 0.000 . . . . . . . . . . 6049 1 756 . 1 1 82 82 GLU H H 1 7.992 0.000 . . . . . . . . . . 6049 1 757 . 1 1 82 82 GLU CA C 13 55.968 0.000 . . . . . . . . . . 6049 1 758 . 1 1 82 82 GLU HA H 1 3.980 0.000 . . . . . . . . . . 6049 1 759 . 1 1 82 82 GLU CB C 13 29.108 0.000 . . . . . . . . . . 6049 1 760 . 1 1 82 82 GLU HB2 H 1 2.678 0.000 . . . . . . . . . . 6049 1 761 . 1 1 82 82 GLU CG C 13 35.531 0.000 . . . . . . . . . . 6049 1 762 . 1 1 82 82 GLU HG2 H 1 2.498 0.000 . . . . . . . . . . 6049 1 763 . 1 1 83 83 THR N N 15 118.806 0.000 . . . . . . . . . . 6049 1 764 . 1 1 84 84 LYS N N 15 121.718 0.000 . . . . . . . . . . 6049 1 765 . 1 1 84 84 LYS H H 1 8.174 0.000 . . . . . . . . . . 6049 1 766 . 1 1 84 84 LYS HA H 1 3.483 0.000 . . . . . . . . . . 6049 1 767 . 1 1 84 84 LYS HB2 H 1 2.508 0.000 . . . . . . . . . . 6049 1 768 . 1 1 84 84 LYS HG2 H 1 2.187 0.000 . . . . . . . . . . 6049 1 769 . 1 1 84 84 LYS HG3 H 1 1.754 0.000 . . . . . . . . . . 6049 1 770 . 1 1 84 84 LYS HD2 H 1 0.801 0.000 . . . . . . . . . . 6049 1 771 . 1 1 85 85 MET N N 15 118.541 0.000 . . . . . . . . . . 6049 1 772 . 1 1 85 85 MET H H 1 8.011 0.000 . . . . . . . . . . 6049 1 773 . 1 1 85 85 MET CA C 13 55.968 0.000 . . . . . . . . . . 6049 1 774 . 1 1 85 85 MET HA H 1 4.179 0.000 . . . . . . . . . . 6049 1 775 . 1 1 85 85 MET CB C 13 27.356 0.000 . . . . . . . . . . 6049 1 776 . 1 1 85 85 MET HB2 H 1 2.192 0.000 . . . . . . . . . . 6049 1 777 . 1 1 85 85 MET HG2 H 1 2.748 0.000 . . . . . . . . . . 6049 1 778 . 1 1 86 86 LEU N N 15 122.512 0.000 . . . . . . . . . . 6049 1 779 . 1 1 86 86 LEU H H 1 7.926 0.000 . . . . . . . . . . 6049 1 780 . 1 1 86 86 LEU CA C 13 54.800 0.000 . . . . . . . . . . 6049 1 781 . 1 1 86 86 LEU HA H 1 4.092 0.000 . . . . . . . . . . 6049 1 782 . 1 1 86 86 LEU CB C 13 39.035 0.000 . . . . . . . . . . 6049 1 783 . 1 1 86 86 LEU HB2 H 1 1.855 0.000 . . . . . . . . . . 6049 1 784 . 1 1 86 86 LEU HB3 H 1 1.578 0.000 . . . . . . . . . . 6049 1 785 . 1 1 86 86 LEU CG C 13 23.853 0.000 . . . . . . . . . . 6049 1 786 . 1 1 86 86 LEU HG H 1 0.810 0.000 . . . . . . . . . . 6049 1 787 . 1 1 86 86 LEU HD11 H 1 0.832 0.000 . . . . . . . . . . 6049 1 788 . 1 1 86 86 LEU HD12 H 1 0.832 0.000 . . . . . . . . . . 6049 1 789 . 1 1 86 86 LEU HD13 H 1 0.832 0.000 . . . . . . . . . . 6049 1 790 . 1 1 86 86 LEU CD1 C 13 21.517 0.000 . . . . . . . . . . 6049 1 791 . 1 1 87 87 MET N N 15 119.335 0.000 . . . . . . . . . . 6049 1 792 . 1 1 87 87 MET H H 1 8.597 0.000 . . . . . . . . . . 6049 1 793 . 1 1 87 87 MET CA C 13 54.216 0.000 . . . . . . . . . . 6049 1 794 . 1 1 87 87 MET HA H 1 4.197 0.000 . . . . . . . . . . 6049 1 795 . 1 1 87 87 MET CB C 13 27.356 0.000 . . . . . . . . . . 6049 1 796 . 1 1 87 87 MET HB2 H 1 2.093 0.000 . . . . . . . . . . 6049 1 797 . 1 1 87 87 MET CG C 13 33.779 0.000 . . . . . . . . . . 6049 1 798 . 1 1 87 87 MET HG2 H 1 2.484 0.000 . . . . . . . . . . 6049 1 799 . 1 1 88 88 ALA N N 15 119.070 0.000 . . . . . . . . . . 6049 1 800 . 1 1 88 88 ALA H H 1 7.967 0.000 . . . . . . . . . . 6049 1 801 . 1 1 88 88 ALA CA C 13 51.881 0.000 . . . . . . . . . . 6049 1 802 . 1 1 88 88 ALA HA H 1 4.131 0.000 . . . . . . . . . . 6049 1 803 . 1 1 88 88 ALA HB1 H 1 1.409 0.000 . . . . . . . . . . 6049 1 804 . 1 1 88 88 ALA HB2 H 1 1.409 0.000 . . . . . . . . . . 6049 1 805 . 1 1 88 88 ALA HB3 H 1 1.409 0.000 . . . . . . . . . . 6049 1 806 . 1 1 88 88 ALA CB C 13 15.094 0.000 . . . . . . . . . . 6049 1 807 . 1 1 89 89 ALA N N 15 117.482 0.000 . . . . . . . . . . 6049 1 808 . 1 1 89 89 ALA H H 1 7.473 0.000 . . . . . . . . . . 6049 1 809 . 1 1 89 89 ALA CA C 13 50.713 0.000 . . . . . . . . . . 6049 1 810 . 1 1 89 89 ALA HA H 1 4.148 0.000 . . . . . . . . . . 6049 1 811 . 1 1 89 89 ALA HB1 H 1 1.372 0.000 . . . . . . . . . . 6049 1 812 . 1 1 89 89 ALA HB2 H 1 1.372 0.000 . . . . . . . . . . 6049 1 813 . 1 1 89 89 ALA HB3 H 1 1.372 0.000 . . . . . . . . . . 6049 1 814 . 1 1 89 89 ALA CB C 13 16.262 0.000 . . . . . . . . . . 6049 1 815 . 1 1 90 90 GLY N N 15 101.599 0.000 . . . . . . . . . . 6049 1 816 . 1 1 90 90 GLY H H 1 8.160 0.000 . . . . . . . . . . 6049 1 817 . 1 1 90 90 GLY CA C 13 43.122 0.000 . . . . . . . . . . 6049 1 818 . 1 1 90 90 GLY HA3 H 1 4.119 0.000 . . . . . . . . . . 6049 1 819 . 1 1 90 90 GLY HA2 H 1 3.237 0.000 . . . . . . . . . . 6049 1 820 . 1 1 91 91 ASP N N 15 120.659 0.000 . . . . . . . . . . 6049 1 821 . 1 1 91 91 ASP H H 1 8.728 0.000 . . . . . . . . . . 6049 1 822 . 1 1 91 91 ASP CA C 13 51.881 0.000 . . . . . . . . . . 6049 1 823 . 1 1 91 91 ASP HA H 1 4.705 0.000 . . . . . . . . . . 6049 1 824 . 1 1 91 91 ASP CB C 13 36.699 0.000 . . . . . . . . . . 6049 1 825 . 1 1 91 91 ASP HB2 H 1 2.832 0.000 . . . . . . . . . . 6049 1 826 . 1 1 91 91 ASP HB3 H 1 2.363 0.000 . . . . . . . . . . 6049 1 827 . 1 1 92 92 LYS N N 15 127.012 0.000 . . . . . . . . . . 6049 1 828 . 1 1 92 92 LYS H H 1 8.273 0.000 . . . . . . . . . . 6049 1 829 . 1 1 92 92 LYS CA C 13 55.968 0.000 . . . . . . . . . . 6049 1 830 . 1 1 92 92 LYS HA H 1 4.182 0.000 . . . . . . . . . . 6049 1 831 . 1 1 92 92 LYS CB C 13 29.692 0.000 . . . . . . . . . . 6049 1 832 . 1 1 92 92 LYS HB2 H 1 1.910 0.000 . . . . . . . . . . 6049 1 833 . 1 1 92 92 LYS HB3 H 1 1.460 0.000 . . . . . . . . . . 6049 1 834 . 1 1 92 92 LYS CG C 13 21.517 0.000 . . . . . . . . . . 6049 1 835 . 1 1 92 92 LYS HG2 H 1 1.400 0.000 . . . . . . . . . . 6049 1 836 . 1 1 92 92 LYS CD C 13 26.189 0.000 . . . . . . . . . . 6049 1 837 . 1 1 92 92 LYS HD2 H 1 1.635 0.000 . . . . . . . . . . 6049 1 838 . 1 1 92 92 LYS HE2 H 1 2.719 0.000 . . . . . . . . . . 6049 1 839 . 1 1 93 93 ASP N N 15 115.629 0.000 . . . . . . . . . . 6049 1 840 . 1 1 93 93 ASP H H 1 8.417 0.000 . . . . . . . . . . 6049 1 841 . 1 1 93 93 ASP CA C 13 49.545 0.000 . . . . . . . . . . 6049 1 842 . 1 1 93 93 ASP HA H 1 4.624 0.000 . . . . . . . . . . 6049 1 843 . 1 1 93 93 ASP CB C 13 37.283 0.000 . . . . . . . . . . 6049 1 844 . 1 1 93 93 ASP HB2 H 1 3.035 0.000 . . . . . . . . . . 6049 1 845 . 1 1 94 94 GLY N N 15 108.482 0.000 . . . . . . . . . . 6049 1 846 . 1 1 94 94 GLY H H 1 7.546 0.000 . . . . . . . . . . 6049 1 847 . 1 1 94 94 GLY CA C 13 43.706 0.000 . . . . . . . . . . 6049 1 848 . 1 1 94 94 GLY HA2 H 1 3.757 0.000 . . . . . . . . . . 6049 1 849 . 1 1 94 94 GLY HA3 H 1 3.848 0.000 . . . . . . . . . . 6049 1 850 . 1 1 95 95 ASP N N 15 120.659 0.000 . . . . . . . . . . 6049 1 851 . 1 1 95 95 ASP H H 1 8.340 0.000 . . . . . . . . . . 6049 1 852 . 1 1 95 95 ASP CA C 13 49.545 0.000 . . . . . . . . . . 6049 1 853 . 1 1 95 95 ASP HA H 1 4.436 0.000 . . . . . . . . . . 6049 1 854 . 1 1 95 95 ASP CB C 13 37.283 0.000 . . . . . . . . . . 6049 1 855 . 1 1 95 95 ASP HB2 H 1 2.811 0.000 . . . . . . . . . . 6049 1 856 . 1 1 95 95 ASP HB3 H 1 2.399 0.000 . . . . . . . . . . 6049 1 857 . 1 1 96 96 GLY N N 15 112.188 0.000 . . . . . . . . . . 6049 1 858 . 1 1 96 96 GLY H H 1 10.124 0.000 . . . . . . . . . . 6049 1 859 . 1 1 96 96 GLY CA C 13 43.122 0.000 . . . . . . . . . . 6049 1 860 . 1 1 96 96 GLY HA2 H 1 3.461 0.000 . . . . . . . . . . 6049 1 861 . 1 1 96 96 GLY HA3 H 1 3.941 0.000 . . . . . . . . . . 6049 1 862 . 1 1 97 97 LYS N N 15 115.894 0.000 . . . . . . . . . . 6049 1 863 . 1 1 97 97 LYS H H 1 7.791 0.000 . . . . . . . . . . 6049 1 864 . 1 1 97 97 LYS CA C 13 51.881 0.000 . . . . . . . . . . 6049 1 865 . 1 1 97 97 LYS HA H 1 4.703 0.000 . . . . . . . . . . 6049 1 866 . 1 1 97 97 LYS CB C 13 39.035 0.000 . . . . . . . . . . 6049 1 867 . 1 1 97 97 LYS HB2 H 1 1.612 0.000 . . . . . . . . . . 6049 1 868 . 1 1 97 97 LYS HB3 H 1 1.471 0.000 . . . . . . . . . . 6049 1 869 . 1 1 97 97 LYS CG C 13 20.350 0.000 . . . . . . . . . . 6049 1 870 . 1 1 97 97 LYS HG3 H 1 0.870 0.000 . . . . . . . . . . 6049 1 871 . 1 1 97 97 LYS HG2 H 1 1.000 0.000 . . . . . . . . . . 6049 1 872 . 1 1 97 97 LYS CD C 13 26.773 0.000 . . . . . . . . . . 6049 1 873 . 1 1 97 97 LYS HD2 H 1 0.832 0.000 . . . . . . . . . . 6049 1 874 . 1 1 97 97 LYS HD3 H 1 1.016 0.000 . . . . . . . . . . 6049 1 875 . 1 1 97 97 LYS CE C 13 33.779 0.000 . . . . . . . . . . 6049 1 876 . 1 1 97 97 LYS HE2 H 1 1.919 0.000 . . . . . . . . . . 6049 1 877 . 1 1 98 98 ILE N N 15 123.306 0.000 . . . . . . . . . . 6049 1 878 . 1 1 98 98 ILE H H 1 8.703 0.000 . . . . . . . . . . 6049 1 879 . 1 1 98 98 ILE CA C 13 57.136 0.000 . . . . . . . . . . 6049 1 880 . 1 1 98 98 ILE HA H 1 5.095 0.000 . . . . . . . . . . 6049 1 881 . 1 1 98 98 ILE CB C 13 37.283 0.000 . . . . . . . . . . 6049 1 882 . 1 1 98 98 ILE HB H 1 2.045 0.000 . . . . . . . . . . 6049 1 883 . 1 1 98 98 ILE HG21 H 1 1.183 0.000 . . . . . . . . . . 6049 1 884 . 1 1 98 98 ILE HG22 H 1 1.183 0.000 . . . . . . . . . . 6049 1 885 . 1 1 98 98 ILE HG23 H 1 1.183 0.000 . . . . . . . . . . 6049 1 886 . 1 1 98 98 ILE CG2 C 13 15.094 0.000 . . . . . . . . . . 6049 1 887 . 1 1 98 98 ILE CG1 C 13 25.605 0.000 . . . . . . . . . . 6049 1 888 . 1 1 98 98 ILE HG13 H 1 0.944 0.000 . . . . . . . . . . 6049 1 889 . 1 1 98 98 ILE HG12 H 1 1.683 0.000 . . . . . . . . . . 6049 1 890 . 1 1 98 98 ILE HD11 H 1 0.817 0.000 . . . . . . . . . . 6049 1 891 . 1 1 98 98 ILE HD12 H 1 0.817 0.000 . . . . . . . . . . 6049 1 892 . 1 1 98 98 ILE HD13 H 1 0.817 0.000 . . . . . . . . . . 6049 1 893 . 1 1 98 98 ILE CD1 C 13 10.423 0.000 . . . . . . . . . . 6049 1 894 . 1 1 99 99 GLY N N 15 116.953 0.000 . . . . . . . . . . 6049 1 895 . 1 1 99 99 GLY H H 1 9.778 0.000 . . . . . . . . . . 6049 1 896 . 1 1 99 99 GLY CA C 13 41.954 0.000 . . . . . . . . . . 6049 1 897 . 1 1 99 99 GLY HA2 H 1 4.042 0.000 . . . . . . . . . . 6049 1 898 . 1 1 99 99 GLY HA3 H 1 4.731 0.000 . . . . . . . . . . 6049 1 899 . 1 1 100 100 VAL N N 15 120.923 0.000 . . . . . . . . . . 6049 1 900 . 1 1 100 100 VAL H H 1 8.290 0.000 . . . . . . . . . . 6049 1 901 . 1 1 100 100 VAL CA C 13 62.975 0.000 . . . . . . . . . . 6049 1 902 . 1 1 100 100 VAL HA H 1 2.150 0.000 . . . . . . . . . . 6049 1 903 . 1 1 100 100 VAL CB C 13 27.940 0.000 . . . . . . . . . . 6049 1 904 . 1 1 100 100 VAL HB H 1 1.156 0.000 . . . . . . . . . . 6049 1 905 . 1 1 100 100 VAL HG11 H 1 0.360 0.000 . . . . . . . . . . 6049 1 906 . 1 1 100 100 VAL HG12 H 1 0.360 0.000 . . . . . . . . . . 6049 1 907 . 1 1 100 100 VAL HG13 H 1 0.360 0.000 . . . . . . . . . . 6049 1 908 . 1 1 100 100 VAL HG21 H 1 0.590 0.000 . . . . . . . . . . 6049 1 909 . 1 1 100 100 VAL HG22 H 1 0.590 0.000 . . . . . . . . . . 6049 1 910 . 1 1 100 100 VAL HG23 H 1 0.590 0.000 . . . . . . . . . . 6049 1 911 . 1 1 100 100 VAL CG1 C 13 19.182 0.000 . . . . . . . . . . 6049 1 912 . 1 1 100 100 VAL CG2 C 13 16.262 0.000 . . . . . . . . . . 6049 1 913 . 1 1 101 101 ASP N N 15 121.718 0.000 . . . . . . . . . . 6049 1 914 . 1 1 101 101 ASP H H 1 7.998 0.000 . . . . . . . . . . 6049 1 915 . 1 1 101 101 ASP CA C 13 53.632 0.000 . . . . . . . . . . 6049 1 916 . 1 1 101 101 ASP HA H 1 4.411 0.000 . . . . . . . . . . 6049 1 917 . 1 1 101 101 ASP CB C 13 37.283 0.000 . . . . . . . . . . 6049 1 918 . 1 1 101 101 ASP HB2 H 1 2.669 0.000 . . . . . . . . . . 6049 1 919 . 1 1 101 101 ASP HB3 H 1 2.713 0.000 . . . . . . . . . . 6049 1 920 . 1 1 102 102 GLU N N 15 121.982 0.000 . . . . . . . . . . 6049 1 921 . 1 1 102 102 GLU H H 1 7.682 0.000 . . . . . . . . . . 6049 1 922 . 1 1 102 102 GLU CA C 13 55.384 0.000 . . . . . . . . . . 6049 1 923 . 1 1 102 102 GLU HA H 1 4.056 0.000 . . . . . . . . . . 6049 1 924 . 1 1 102 102 GLU CB C 13 27.356 0.000 . . . . . . . . . . 6049 1 925 . 1 1 102 102 GLU HB2 H 1 2.580 0.000 . . . . . . . . . . 6049 1 926 . 1 1 102 102 GLU CG C 13 33.779 0.000 . . . . . . . . . . 6049 1 927 . 1 1 102 102 GLU HG2 H 1 2.330 0.000 . . . . . . . . . . 6049 1 928 . 1 1 103 103 PHE N N 15 122.247 0.000 . . . . . . . . . . 6049 1 929 . 1 1 103 103 PHE H H 1 8.903 0.000 . . . . . . . . . . 6049 1 930 . 1 1 103 103 PHE CA C 13 59.472 0.000 . . . . . . . . . . 6049 1 931 . 1 1 103 103 PHE HA H 1 3.976 0.000 . . . . . . . . . . 6049 1 932 . 1 1 103 103 PHE CB C 13 37.867 0.000 . . . . . . . . . . 6049 1 933 . 1 1 103 103 PHE HB2 H 1 3.098 0.000 . . . . . . . . . . 6049 1 934 . 1 1 103 103 PHE HD1 H 1 6.156 0.000 . . . . . . . . . . 6049 1 935 . 1 1 103 103 PHE HE1 H 1 6.833 0.000 . . . . . . . . . . 6049 1 936 . 1 1 104 104 SER N N 15 114.041 0.000 . . . . . . . . . . 6049 1 937 . 1 1 104 104 SER H H 1 8.210 0.000 . . . . . . . . . . 6049 1 938 . 1 1 104 104 SER CA C 13 59.472 0.000 . . . . . . . . . . 6049 1 939 . 1 1 104 104 SER HA H 1 3.837 0.000 . . . . . . . . . . 6049 1 940 . 1 1 104 104 SER CB C 13 60.639 0.000 . . . . . . . . . . 6049 1 941 . 1 1 104 104 SER HB2 H 1 4.420 0.000 . . . . . . . . . . 6049 1 942 . 1 1 105 105 THR N N 15 119.865 0.000 . . . . . . . . . . 6049 1 943 . 1 1 105 105 THR H H 1 8.098 0.000 . . . . . . . . . . 6049 1 944 . 1 1 105 105 THR CA C 13 63.559 0.000 . . . . . . . . . . 6049 1 945 . 1 1 105 105 THR HA H 1 3.892 0.000 . . . . . . . . . . 6049 1 946 . 1 1 105 105 THR CB C 13 65.895 0.000 . . . . . . . . . . 6049 1 947 . 1 1 105 105 THR HB H 1 4.118 0.000 . . . . . . . . . . 6049 1 948 . 1 1 105 105 THR HG21 H 1 1.182 0.000 . . . . . . . . . . 6049 1 949 . 1 1 105 105 THR HG22 H 1 1.182 0.000 . . . . . . . . . . 6049 1 950 . 1 1 105 105 THR HG23 H 1 1.182 0.000 . . . . . . . . . . 6049 1 951 . 1 1 105 105 THR CG2 C 13 19.182 0.000 . . . . . . . . . . 6049 1 952 . 1 1 106 106 LEU N N 15 122.247 0.000 . . . . . . . . . . 6049 1 953 . 1 1 106 106 LEU H H 1 7.865 0.000 . . . . . . . . . . 6049 1 954 . 1 1 106 106 LEU CA C 13 54.216 0.000 . . . . . . . . . . 6049 1 955 . 1 1 106 106 LEU HA H 1 3.872 0.000 . . . . . . . . . . 6049 1 956 . 1 1 106 106 LEU CB C 13 39.619 0.000 . . . . . . . . . . 6049 1 957 . 1 1 106 106 LEU HB2 H 1 1.662 0.000 . . . . . . . . . . 6049 1 958 . 1 1 106 106 LEU CG C 13 23.853 0.000 . . . . . . . . . . 6049 1 959 . 1 1 106 106 LEU HG H 1 1.499 0.000 . . . . . . . . . . 6049 1 960 . 1 1 106 106 LEU HD11 H 1 0.587 0.000 . . . . . . . . . . 6049 1 961 . 1 1 106 106 LEU HD12 H 1 0.587 0.000 . . . . . . . . . . 6049 1 962 . 1 1 106 106 LEU HD13 H 1 0.587 0.000 . . . . . . . . . . 6049 1 963 . 1 1 106 106 LEU CD1 C 13 21.517 0.000 . . . . . . . . . . 6049 1 964 . 1 1 107 107 VAL N N 15 117.217 0.000 . . . . . . . . . . 6049 1 965 . 1 1 107 107 VAL H H 1 7.424 0.000 . . . . . . . . . . 6049 1 966 . 1 1 107 107 VAL CA C 13 63.559 0.000 . . . . . . . . . . 6049 1 967 . 1 1 107 107 VAL HA H 1 3.004 0.000 . . . . . . . . . . 6049 1 968 . 1 1 107 107 VAL CB C 13 28.524 0.000 . . . . . . . . . . 6049 1 969 . 1 1 107 107 VAL HB H 1 1.632 0.000 . . . . . . . . . . 6049 1 970 . 1 1 107 107 VAL HG21 H 1 0.418 0.000 . . . . . . . . . . 6049 1 971 . 1 1 107 107 VAL HG22 H 1 0.418 0.000 . . . . . . . . . . 6049 1 972 . 1 1 107 107 VAL HG23 H 1 0.418 0.000 . . . . . . . . . . 6049 1 973 . 1 1 107 107 VAL HG11 H 1 -0.415 0.000 . . . . . . . . . . 6049 1 974 . 1 1 107 107 VAL HG12 H 1 -0.415 0.000 . . . . . . . . . . 6049 1 975 . 1 1 107 107 VAL HG13 H 1 -0.415 0.000 . . . . . . . . . . 6049 1 976 . 1 1 107 107 VAL CG1 C 13 19.182 0.000 . . . . . . . . . . 6049 1 977 . 1 1 107 107 VAL CG2 C 13 19.182 0.000 . . . . . . . . . . 6049 1 978 . 1 1 108 108 ALA N N 15 121.188 0.000 . . . . . . . . . . 6049 1 979 . 1 1 108 108 ALA H H 1 7.893 0.000 . . . . . . . . . . 6049 1 980 . 1 1 108 108 ALA CA C 13 53.049 0.000 . . . . . . . . . . 6049 1 981 . 1 1 108 108 ALA HA H 1 4.091 0.000 . . . . . . . . . . 6049 1 982 . 1 1 108 108 ALA HB1 H 1 1.459 0.000 . . . . . . . . . . 6049 1 983 . 1 1 108 108 ALA HB2 H 1 1.459 0.000 . . . . . . . . . . 6049 1 984 . 1 1 108 108 ALA HB3 H 1 1.459 0.000 . . . . . . . . . . 6049 1 985 . 1 1 108 108 ALA CB C 13 16.262 0.000 . . . . . . . . . . 6049 1 986 . 1 1 109 109 GLU N N 15 115.629 0.000 . . . . . . . . . . 6049 1 987 . 1 1 109 109 GLU H H 1 7.940 0.000 . . . . . . . . . . 6049 1 988 . 1 1 109 109 GLU CA C 13 54.216 0.000 . . . . . . . . . . 6049 1 989 . 1 1 109 109 GLU HA H 1 3.930 0.000 . . . . . . . . . . 6049 1 990 . 1 1 109 109 GLU CB C 13 26.773 0.000 . . . . . . . . . . 6049 1 991 . 1 1 109 109 GLU HB2 H 1 2.256 0.000 . . . . . . . . . . 6049 1 992 . 1 1 109 109 GLU HB3 H 1 2.070 0.000 . . . . . . . . . . 6049 1 993 . 1 1 109 109 GLU CG C 13 33.779 0.000 . . . . . . . . . . 6049 1 994 . 1 1 109 109 GLU HG2 H 1 2.510 0.000 . . . . . . . . . . 6049 1 995 . 1 1 109 109 GLU HG3 H 1 2.310 0.000 . . . . . . . . . . 6049 1 996 . 1 1 110 110 SER N N 15 122.776 0.000 . . . . . . . . . . 6049 1 997 . 1 1 110 110 SER H H 1 7.619 0.000 . . . . . . . . . . 6049 1 998 . 1 1 110 110 SER CA C 13 58.888 0.000 . . . . . . . . . . 6049 1 999 . 1 1 110 110 SER HA H 1 4.164 0.000 . . . . . . . . . . 6049 1 1000 . 1 1 110 110 SER CB C 13 61.807 0.000 . . . . . . . . . . 6049 1 1001 . 1 1 110 110 SER HB2 H 1 4.144 0.000 . . . . . . . . . . 6049 1 stop_ save_