data_4887 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4887 _Entry.Title ; 1H,15N assignment of Ca2+-bound state of Canine Milk Lysozyme at 20deg ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-10-26 _Entry.Accession_date 2000-10-26 _Entry.Last_release_date 2000-10-26 _Entry.Original_release_date 2000-10-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Yoshihiro Kobashigawa . . . . 4887 2 Katsutoshi Nitta . . . . 4887 3 Sakae Tsuda . . . . 4887 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4887 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 126 4887 '1H chemical shifts' 126 4887 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 . . 2001-04-30 . original BMRB . 4887 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4876 'Ca2+-bound state of Canine Milk Lysozyme at 30 deg' 4887 BMRB 4883 'Ca2+-free state of Canine Milk Lysozyme at 20 deg' 4887 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4887 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: Assignment of 1H, 13C, and 15N Resonances of Canine Milk Lysozyme ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 19 _Citation.Journal_issue 4 _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 387 _Citation.Page_last 388 _Citation.Year 2001 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yoshihiro Kobashigawa . . . . 4887 1 2 Kazunori Miura . . . . 4887 1 3 Makoto Demura . . . . 4887 1 4 Nobuaki Nemoto . . . . 4887 1 5 Takumi Koshiba . . . . 4887 1 6 Katsutoshi Nitta . . . . 4887 1 7 Sakae Tsuda . . . . 4887 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_ssystem_CML _Assembly.Sf_category assembly _Assembly.Sf_framecode ssystem_CML _Assembly.Entry_ID 4887 _Assembly.ID 1 _Assembly.Name 'canine milk lysozyme' _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 3.2.1.17. _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 4887 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 'canine milk lysozyme' 1 $CML . . . native . . . . . 4887 1 2 Ca 2 $CA . . . native . . . . . 4887 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 128 128 SG . . . . . . . . . . . . 4887 1 2 disulfide single . 1 . 1 CYS 31 31 SG . 1 . 1 CYS 116 116 SG . . . . . . . . . . . . 4887 1 3 disulfide single . 1 . 1 CYS 66 66 SG . 1 . 1 CYS 81 81 SG . . . . . . . . . . . . 4887 1 4 disulfide single . 1 . 1 CYS 77 77 SG . 1 . 1 CYS 95 95 SG . . . . . . . . . . . . 4887 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 yes PDB 1QQY . . . . . . 4887 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CML abbreviation 4887 1 'canine milk lysozyme' system 4887 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CML _Entity.Sf_category entity _Entity.Sf_framecode CML _Entity.Entry_ID 4887 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'canine milk lysozyme' _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 ; SKIFSKCELARKLKSMGMDG FHGYSLANWVCMAEYESNFN TQAFNGRNSNGSSDYGIFQL NSKWWCKSNSHSSANACNIM CSKFLDDNIDDDIACAKRVV KDPNGMSAWVAWVKHCKGKD LSKYLASCNL ; _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 130 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . no BMRB 4876 . 'canine milk lysozyme' . . . . . 100.00 130 100.00 100.00 9.48e-70 . . . . 4887 1 . no BMRB 4883 . 'canine milk lysozyme' . . . . . 100.00 130 100.00 100.00 9.48e-70 . . . . 4887 1 . no PDB 1EL1 . 'X-Ray Crystal Structure Analysis Of Canine Milk Lysozyme (Holo-Type)' . . . . . 100.00 130 100.00 100.00 9.48e-70 . . . . 4887 1 . no PDB 1I56 . 'Solution Structure Of Ca2+-Bound State Of Canine Milk Lysozyme' . . . . . 100.00 130 100.00 100.00 9.48e-70 . . . . 4887 1 . no PDB 1QQY . 'X-Ray Crystal Structure Analysis Of Canine Milk Lysozyme (Apo-Type)' . . . . . 99.23 130 100.00 100.00 2.47e-69 . . . . 4887 1 . no PDB 2CWI . 'X-Ray Crystal Structure Analysis Of Recombinant Wild-Type Canine Milk Lysozyme (Apo-Type)' . . . . . 99.23 129 100.00 100.00 2.54e-69 . . . . 4887 1 . no GenBank AAB31794 . 'type c lysozyme, alpha-lactalbumin, LZ {EC 3.2.1.17} [dogs, milk, Peptide, 129 aa]' . . . . . 99.23 129 100.00 100.00 2.54e-69 . . . . 4887 1 . no REF XP_851313 . 'PREDICTED: similar to lysozyme [Canis familiaris]' . . . . . 100.00 148 99.23 100.00 5.60e-70 . . . . 4887 1 . no SWISS-PROT P81708 . 'Lysozyme C, milk isozyme (1,4-beta-N-acetylmuramidase C)' . . . . . 99.23 129 100.00 100.00 2.54e-69 . . . . 4887 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CML abbreviation 4887 1 'canine milk lysozyme' common 4887 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 0 SER . 4887 1 2 1 LYS . 4887 1 3 2 ILE . 4887 1 4 3 PHE . 4887 1 5 4 SER . 4887 1 6 5 LYS . 4887 1 7 6 CYS . 4887 1 8 7 GLU . 4887 1 9 8 LEU . 4887 1 10 9 ALA . 4887 1 11 10 ARG . 4887 1 12 11 LYS . 4887 1 13 12 LEU . 4887 1 14 13 LYS . 4887 1 15 14 SER . 4887 1 16 15 MET . 4887 1 17 16 GLY . 4887 1 18 17 MET . 4887 1 19 18 ASP . 4887 1 20 19 GLY . 4887 1 21 20 PHE . 4887 1 22 21 HIS . 4887 1 23 22 GLY . 4887 1 24 23 TYR . 4887 1 25 24 SER . 4887 1 26 25 LEU . 4887 1 27 26 ALA . 4887 1 28 27 ASN . 4887 1 29 28 TRP . 4887 1 30 29 VAL . 4887 1 31 30 CYS . 4887 1 32 31 MET . 4887 1 33 32 ALA . 4887 1 34 33 GLU . 4887 1 35 34 TYR . 4887 1 36 35 GLU . 4887 1 37 36 SER . 4887 1 38 37 ASN . 4887 1 39 38 PHE . 4887 1 40 39 ASN . 4887 1 41 40 THR . 4887 1 42 41 GLN . 4887 1 43 42 ALA . 4887 1 44 43 PHE . 4887 1 45 44 ASN . 4887 1 46 45 GLY . 4887 1 47 46 ARG . 4887 1 48 47 ASN . 4887 1 49 48 SER . 4887 1 50 49 ASN . 4887 1 51 50 GLY . 4887 1 52 51 SER . 4887 1 53 52 SER . 4887 1 54 53 ASP . 4887 1 55 54 TYR . 4887 1 56 55 GLY . 4887 1 57 56 ILE . 4887 1 58 57 PHE . 4887 1 59 58 GLN . 4887 1 60 59 LEU . 4887 1 61 60 ASN . 4887 1 62 61 SER . 4887 1 63 62 LYS . 4887 1 64 63 TRP . 4887 1 65 64 TRP . 4887 1 66 65 CYS . 4887 1 67 66 LYS . 4887 1 68 67 SER . 4887 1 69 68 ASN . 4887 1 70 69 SER . 4887 1 71 70 HIS . 4887 1 72 71 SER . 4887 1 73 72 SER . 4887 1 74 73 ALA . 4887 1 75 74 ASN . 4887 1 76 75 ALA . 4887 1 77 76 CYS . 4887 1 78 77 ASN . 4887 1 79 78 ILE . 4887 1 80 79 MET . 4887 1 81 80 CYS . 4887 1 82 81 SER . 4887 1 83 82 LYS . 4887 1 84 83 PHE . 4887 1 85 84 LEU . 4887 1 86 85 ASP . 4887 1 87 86 ASP . 4887 1 88 87 ASN . 4887 1 89 88 ILE . 4887 1 90 89 ASP . 4887 1 91 90 ASP . 4887 1 92 91 ASP . 4887 1 93 92 ILE . 4887 1 94 93 ALA . 4887 1 95 94 CYS . 4887 1 96 95 ALA . 4887 1 97 96 LYS . 4887 1 98 97 ARG . 4887 1 99 98 VAL . 4887 1 100 99 VAL . 4887 1 101 100 LYS . 4887 1 102 101 ASP . 4887 1 103 102 PRO . 4887 1 104 103 ASN . 4887 1 105 104 GLY . 4887 1 106 105 MET . 4887 1 107 106 SER . 4887 1 108 107 ALA . 4887 1 109 108 TRP . 4887 1 110 109 VAL . 4887 1 111 110 ALA . 4887 1 112 111 TRP . 4887 1 113 112 VAL . 4887 1 114 113 LYS . 4887 1 115 114 HIS . 4887 1 116 115 CYS . 4887 1 117 116 LYS . 4887 1 118 117 GLY . 4887 1 119 118 LYS . 4887 1 120 119 ASP . 4887 1 121 120 LEU . 4887 1 122 121 SER . 4887 1 123 122 LYS . 4887 1 124 123 TYR . 4887 1 125 124 LEU . 4887 1 126 125 ALA . 4887 1 127 126 SER . 4887 1 128 127 CYS . 4887 1 129 128 ASN . 4887 1 130 129 LEU . 4887 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 . SER 1 1 4887 1 . LYS 2 2 4887 1 . ILE 3 3 4887 1 . PHE 4 4 4887 1 . SER 5 5 4887 1 . LYS 6 6 4887 1 . CYS 7 7 4887 1 . GLU 8 8 4887 1 . LEU 9 9 4887 1 . ALA 10 10 4887 1 . ARG 11 11 4887 1 . LYS 12 12 4887 1 . LEU 13 13 4887 1 . LYS 14 14 4887 1 . SER 15 15 4887 1 . MET 16 16 4887 1 . GLY 17 17 4887 1 . MET 18 18 4887 1 . ASP 19 19 4887 1 . GLY 20 20 4887 1 . PHE 21 21 4887 1 . HIS 22 22 4887 1 . GLY 23 23 4887 1 . TYR 24 24 4887 1 . SER 25 25 4887 1 . LEU 26 26 4887 1 . ALA 27 27 4887 1 . ASN 28 28 4887 1 . TRP 29 29 4887 1 . VAL 30 30 4887 1 . CYS 31 31 4887 1 . MET 32 32 4887 1 . ALA 33 33 4887 1 . GLU 34 34 4887 1 . TYR 35 35 4887 1 . GLU 36 36 4887 1 . SER 37 37 4887 1 . ASN 38 38 4887 1 . PHE 39 39 4887 1 . ASN 40 40 4887 1 . THR 41 41 4887 1 . GLN 42 42 4887 1 . ALA 43 43 4887 1 . PHE 44 44 4887 1 . ASN 45 45 4887 1 . GLY 46 46 4887 1 . ARG 47 47 4887 1 . ASN 48 48 4887 1 . SER 49 49 4887 1 . ASN 50 50 4887 1 . GLY 51 51 4887 1 . SER 52 52 4887 1 . SER 53 53 4887 1 . ASP 54 54 4887 1 . TYR 55 55 4887 1 . GLY 56 56 4887 1 . ILE 57 57 4887 1 . PHE 58 58 4887 1 . GLN 59 59 4887 1 . LEU 60 60 4887 1 . ASN 61 61 4887 1 . SER 62 62 4887 1 . LYS 63 63 4887 1 . TRP 64 64 4887 1 . TRP 65 65 4887 1 . CYS 66 66 4887 1 . LYS 67 67 4887 1 . SER 68 68 4887 1 . ASN 69 69 4887 1 . SER 70 70 4887 1 . HIS 71 71 4887 1 . SER 72 72 4887 1 . SER 73 73 4887 1 . ALA 74 74 4887 1 . ASN 75 75 4887 1 . ALA 76 76 4887 1 . CYS 77 77 4887 1 . ASN 78 78 4887 1 . ILE 79 79 4887 1 . MET 80 80 4887 1 . CYS 81 81 4887 1 . SER 82 82 4887 1 . LYS 83 83 4887 1 . PHE 84 84 4887 1 . LEU 85 85 4887 1 . ASP 86 86 4887 1 . ASP 87 87 4887 1 . ASN 88 88 4887 1 . ILE 89 89 4887 1 . ASP 90 90 4887 1 . ASP 91 91 4887 1 . ASP 92 92 4887 1 . ILE 93 93 4887 1 . ALA 94 94 4887 1 . CYS 95 95 4887 1 . ALA 96 96 4887 1 . LYS 97 97 4887 1 . ARG 98 98 4887 1 . VAL 99 99 4887 1 . VAL 100 100 4887 1 . LYS 101 101 4887 1 . ASP 102 102 4887 1 . PRO 103 103 4887 1 . ASN 104 104 4887 1 . GLY 105 105 4887 1 . MET 106 106 4887 1 . SER 107 107 4887 1 . ALA 108 108 4887 1 . TRP 109 109 4887 1 . VAL 110 110 4887 1 . ALA 111 111 4887 1 . TRP 112 112 4887 1 . VAL 113 113 4887 1 . LYS 114 114 4887 1 . HIS 115 115 4887 1 . CYS 116 116 4887 1 . LYS 117 117 4887 1 . GLY 118 118 4887 1 . LYS 119 119 4887 1 . ASP 120 120 4887 1 . LEU 121 121 4887 1 . SER 122 122 4887 1 . LYS 123 123 4887 1 . TYR 124 124 4887 1 . LEU 125 125 4887 1 . ALA 126 126 4887 1 . SER 127 127 4887 1 . CYS 128 128 4887 1 . ASN 129 129 4887 1 . LEU 130 130 4887 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 4887 _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 . 4887 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 4887 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CML . 9615 organism . 'Canis familiaris' dog . . Eukaryota Metazoa Canis familiaris . . . . . . . . . . . . . 4887 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 4887 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CML . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . pet22(b) . . . 4887 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 4887 _Chem_comp.ID CA _Chem_comp.Provenance PDB _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.Atom_nomenclature_source . _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 Wed Jun 15 15:31:50 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 BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 4887 CA InChI=1S/Ca/q+2 InChI InChI 1.03 4887 CA [Ca++] SMILES CACTVS 3.341 4887 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 4887 CA [Ca+2] SMILES ACDLabs 10.04 4887 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 4887 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4887 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 4887 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4887 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 . 4887 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample1 _Sample.Sf_category sample _Sample.Sf_framecode sample1 _Sample.Entry_ID 4887 _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 'canine milk lysozyme' [U-15N] . . 1 $CML . . 1.0 . . mM . . . . 4887 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4887 _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 4.5 0.2 n/a 4887 1 temperature 293 1 K 4887 1 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 4887 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _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 4887 _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 Varian Inova . 500 . . . 4887 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 4887 _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 experiment_1 . . . . . . . . . . . 1 $sample1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4887 1 stop_ 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 4887 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct . . . . . . 4887 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 4887 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_shift_set1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set1 _Assigned_chem_shift_list.Entry_ID 4887 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 experiment_1 1 $sample1 . 4887 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.Ambiguity_set_ID _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 2 2 LYS N N 15 123.160 0.250 . 1 . . . . . . . . . 4887 1 2 . 1 1 2 2 LYS H H 1 8.760 0.030 . 1 . . . . . . . . . 4887 1 3 . 1 1 3 3 ILE N N 15 130.308 0.250 . 1 . . . . . . . . . 4887 1 4 . 1 1 3 3 ILE H H 1 8.797 0.030 . 1 . . . . . . . . . 4887 1 5 . 1 1 4 4 PHE N N 15 126.337 0.250 . 1 . . . . . . . . . 4887 1 6 . 1 1 4 4 PHE H H 1 8.641 0.030 . 1 . . . . . . . . . 4887 1 7 . 1 1 5 5 SER N N 15 112.439 0.250 . 1 . . . . . . . . . 4887 1 8 . 1 1 5 5 SER H H 1 7.765 0.030 . 1 . . . . . . . . . 4887 1 9 . 1 1 6 6 LYS N N 15 122.810 0.250 . 1 . . . . . . . . . 4887 1 10 . 1 1 6 6 LYS H H 1 8.573 0.030 . 1 . . . . . . . . . 4887 1 11 . 1 1 7 7 CYS N N 15 113.027 0.250 . 1 . . . . . . . . . 4887 1 12 . 1 1 7 7 CYS H H 1 8.596 0.030 . 1 . . . . . . . . . 4887 1 13 . 1 1 8 8 GLU N N 15 123.239 0.250 . 1 . . . . . . . . . 4887 1 14 . 1 1 8 8 GLU H H 1 7.669 0.030 . 1 . . . . . . . . . 4887 1 15 . 1 1 9 9 LEU N N 15 119.783 0.250 . 1 . . . . . . . . . 4887 1 16 . 1 1 9 9 LEU H H 1 8.584 0.030 . 1 . . . . . . . . . 4887 1 17 . 1 1 10 10 ALA N N 15 121.087 0.250 . 1 . . . . . . . . . 4887 1 18 . 1 1 10 10 ALA H H 1 8.498 0.030 . 1 . . . . . . . . . 4887 1 19 . 1 1 11 11 ARG N N 15 116.128 0.250 . 1 . . . . . . . . . 4887 1 20 . 1 1 11 11 ARG H H 1 8.028 0.030 . 1 . . . . . . . . . 4887 1 21 . 1 1 12 12 LYS N N 15 121.317 0.250 . 1 . . . . . . . . . 4887 1 22 . 1 1 12 12 LYS H H 1 7.776 0.030 . 1 . . . . . . . . . 4887 1 23 . 1 1 13 13 LEU N N 15 117.538 0.250 . 1 . . . . . . . . . 4887 1 24 . 1 1 13 13 LEU H H 1 9.041 0.030 . 1 . . . . . . . . . 4887 1 25 . 1 1 14 14 LYS N N 15 121.834 0.250 . 1 . . . . . . . . . 4887 1 26 . 1 1 14 14 LYS H H 1 8.632 0.030 . 1 . . . . . . . . . 4887 1 27 . 1 1 15 15 SER N N 15 115.850 0.250 . 1 . . . . . . . . . 4887 1 28 . 1 1 15 15 SER H H 1 7.970 0.030 . 1 . . . . . . . . . 4887 1 29 . 1 1 16 16 MET N N 15 117.999 0.250 . 1 . . . . . . . . . 4887 1 30 . 1 1 16 16 MET H H 1 7.062 0.030 . 1 . . . . . . . . . 4887 1 31 . 1 1 17 17 GLY N N 15 106.373 0.250 . 1 . . . . . . . . . 4887 1 32 . 1 1 17 17 GLY H H 1 7.524 0.030 . 1 . . . . . . . . . 4887 1 33 . 1 1 18 18 MET N N 15 112.879 0.250 . 1 . . . . . . . . . 4887 1 34 . 1 1 18 18 MET H H 1 7.250 0.030 . 1 . . . . . . . . . 4887 1 35 . 1 1 19 19 ASP N N 15 118.015 0.250 . 1 . . . . . . . . . 4887 1 36 . 1 1 19 19 ASP H H 1 8.874 0.030 . 1 . . . . . . . . . 4887 1 37 . 1 1 20 20 GLY N N 15 119.343 0.250 . 1 . . . . . . . . . 4887 1 38 . 1 1 20 20 GLY H H 1 8.600 0.030 . 1 . . . . . . . . . 4887 1 39 . 1 1 21 21 PHE N N 15 125.816 0.250 . 1 . . . . . . . . . 4887 1 40 . 1 1 21 21 PHE H H 1 8.127 0.030 . 1 . . . . . . . . . 4887 1 41 . 1 1 22 22 HIS N N 15 128.211 0.250 . 1 . . . . . . . . . 4887 1 42 . 1 1 22 22 HIS H H 1 9.203 0.030 . 1 . . . . . . . . . 4887 1 43 . 1 1 23 23 GLY N N 15 102.115 0.250 . 1 . . . . . . . . . 4887 1 44 . 1 1 23 23 GLY H H 1 7.862 0.030 . 1 . . . . . . . . . 4887 1 45 . 1 1 24 24 TYR N N 15 119.158 0.250 . 1 . . . . . . . . . 4887 1 46 . 1 1 24 24 TYR H H 1 7.406 0.030 . 1 . . . . . . . . . 4887 1 47 . 1 1 25 25 SER N N 15 119.557 0.250 . 1 . . . . . . . . . 4887 1 48 . 1 1 25 25 SER H H 1 8.975 0.030 . 1 . . . . . . . . . 4887 1 49 . 1 1 26 26 LEU N N 15 121.366 0.250 . 1 . . . . . . . . . 4887 1 50 . 1 1 26 26 LEU H H 1 8.775 0.030 . 1 . . . . . . . . . 4887 1 51 . 1 1 27 27 ALA N N 15 117.332 0.250 . 1 . . . . . . . . . 4887 1 52 . 1 1 27 27 ALA H H 1 9.129 0.030 . 1 . . . . . . . . . 4887 1 53 . 1 1 28 28 ASN N N 15 115.749 0.250 . 1 . . . . . . . . . 4887 1 54 . 1 1 28 28 ASN H H 1 7.782 0.030 . 1 . . . . . . . . . 4887 1 55 . 1 1 29 29 TRP N N 15 118.460 0.250 . 1 . . . . . . . . . 4887 1 56 . 1 1 29 29 TRP H H 1 7.374 0.030 . 1 . . . . . . . . . 4887 1 57 . 1 1 30 30 VAL N N 15 116.671 0.250 . 1 . . . . . . . . . 4887 1 58 . 1 1 30 30 VAL H H 1 8.264 0.030 . 1 . . . . . . . . . 4887 1 59 . 1 1 31 31 CYS N N 15 120.456 0.250 . 1 . . . . . . . . . 4887 1 60 . 1 1 31 31 CYS H H 1 8.634 0.030 . 1 . . . . . . . . . 4887 1 61 . 1 1 32 32 MET N N 15 119.233 0.250 . 1 . . . . . . . . . 4887 1 62 . 1 1 32 32 MET H H 1 8.220 0.030 . 1 . . . . . . . . . 4887 1 63 . 1 1 33 33 ALA N N 15 121.986 0.250 . 1 . . . . . . . . . 4887 1 64 . 1 1 33 33 ALA H H 1 7.553 0.030 . 1 . . . . . . . . . 4887 1 65 . 1 1 34 34 GLU N N 15 120.007 0.250 . 1 . . . . . . . . . 4887 1 66 . 1 1 34 34 GLU H H 1 8.754 0.030 . 1 . . . . . . . . . 4887 1 67 . 1 1 35 35 TYR N N 15 113.072 0.250 . 1 . . . . . . . . . 4887 1 68 . 1 1 35 35 TYR H H 1 7.664 0.030 . 1 . . . . . . . . . 4887 1 69 . 1 1 36 36 GLU N N 15 119.107 0.250 . 1 . . . . . . . . . 4887 1 70 . 1 1 36 36 GLU H H 1 8.717 0.030 . 1 . . . . . . . . . 4887 1 71 . 1 1 37 37 SER N N 15 108.311 0.250 . 1 . . . . . . . . . 4887 1 72 . 1 1 37 37 SER H H 1 7.982 0.030 . 1 . . . . . . . . . 4887 1 73 . 1 1 38 38 ASN N N 15 125.304 0.250 . 1 . . . . . . . . . 4887 1 74 . 1 1 38 38 ASN H H 1 7.995 0.030 . 1 . . . . . . . . . 4887 1 75 . 1 1 39 39 PHE N N 15 104.911 0.250 . 1 . . . . . . . . . 4887 1 76 . 1 1 39 39 PHE H H 1 7.150 0.030 . 1 . . . . . . . . . 4887 1 77 . 1 1 40 40 ASN N N 15 118.142 0.250 . 1 . . . . . . . . . 4887 1 78 . 1 1 40 40 ASN H H 1 7.269 0.030 . 1 . . . . . . . . . 4887 1 79 . 1 1 41 41 THR N N 15 115.921 0.250 . 1 . . . . . . . . . 4887 1 80 . 1 1 41 41 THR H H 1 8.234 0.030 . 1 . . . . . . . . . 4887 1 81 . 1 1 42 42 GLN N N 15 114.663 0.250 . 1 . . . . . . . . . 4887 1 82 . 1 1 42 42 GLN H H 1 7.601 0.030 . 1 . . . . . . . . . 4887 1 83 . 1 1 43 43 ALA N N 15 123.033 0.250 . 1 . . . . . . . . . 4887 1 84 . 1 1 43 43 ALA H H 1 7.045 0.030 . 1 . . . . . . . . . 4887 1 85 . 1 1 44 44 PHE N N 15 120.509 0.250 . 1 . . . . . . . . . 4887 1 86 . 1 1 44 44 PHE H H 1 8.276 0.030 . 1 . . . . . . . . . 4887 1 87 . 1 1 45 45 ASN N N 15 124.748 0.250 . 1 . . . . . . . . . 4887 1 88 . 1 1 45 45 ASN H H 1 7.876 0.030 . 1 . . . . . . . . . 4887 1 89 . 1 1 46 46 GLY N N 15 112.503 0.250 . 1 . . . . . . . . . 4887 1 90 . 1 1 46 46 GLY H H 1 8.536 0.030 . 1 . . . . . . . . . 4887 1 91 . 1 1 47 47 ARG N N 15 120.493 0.250 . 1 . . . . . . . . . 4887 1 92 . 1 1 47 47 ARG H H 1 7.687 0.030 . 1 . . . . . . . . . 4887 1 93 . 1 1 48 48 ASN N N 15 120.477 0.250 . 1 . . . . . . . . . 4887 1 94 . 1 1 48 48 ASN H H 1 7.930 0.030 . 1 . . . . . . . . . 4887 1 95 . 1 1 49 49 SER N N 15 118.244 0.250 . 1 . . . . . . . . . 4887 1 96 . 1 1 49 49 SER H H 1 8.928 0.030 . 1 . . . . . . . . . 4887 1 97 . 1 1 50 50 ASN N N 15 117.062 0.250 . 1 . . . . . . . . . 4887 1 98 . 1 1 50 50 ASN H H 1 8.091 0.030 . 1 . . . . . . . . . 4887 1 99 . 1 1 51 51 GLY N N 15 107.342 0.250 . 1 . . . . . . . . . 4887 1 100 . 1 1 51 51 GLY H H 1 8.004 0.030 . 1 . . . . . . . . . 4887 1 101 . 1 1 52 52 SER N N 15 115.836 0.250 . 1 . . . . . . . . . 4887 1 102 . 1 1 52 52 SER H H 1 7.770 0.030 . 1 . . . . . . . . . 4887 1 103 . 1 1 53 53 SER N N 15 114.218 0.250 . 1 . . . . . . . . . 4887 1 104 . 1 1 53 53 SER H H 1 8.463 0.030 . 1 . . . . . . . . . 4887 1 105 . 1 1 55 55 TYR N N 15 118.761 0.250 . 1 . . . . . . . . . 4887 1 106 . 1 1 55 55 TYR H H 1 9.027 0.030 . 1 . . . . . . . . . 4887 1 107 . 1 1 56 56 GLY N N 15 113.545 0.250 . 1 . . . . . . . . . 4887 1 108 . 1 1 56 56 GLY H H 1 9.029 0.030 . 1 . . . . . . . . . 4887 1 109 . 1 1 57 57 ILE N N 15 124.603 0.250 . 1 . . . . . . . . . 4887 1 110 . 1 1 57 57 ILE H H 1 9.660 0.030 . 1 . . . . . . . . . 4887 1 111 . 1 1 58 58 PHE N N 15 117.300 0.250 . 1 . . . . . . . . . 4887 1 112 . 1 1 58 58 PHE H H 1 8.922 0.030 . 1 . . . . . . . . . 4887 1 113 . 1 1 59 59 GLN N N 15 116.203 0.250 . 1 . . . . . . . . . 4887 1 114 . 1 1 59 59 GLN H H 1 8.227 0.030 . 1 . . . . . . . . . 4887 1 115 . 1 1 60 60 LEU N N 15 119.657 0.250 . 1 . . . . . . . . . 4887 1 116 . 1 1 60 60 LEU H H 1 7.782 0.030 . 1 . . . . . . . . . 4887 1 117 . 1 1 61 61 ASN N N 15 118.389 0.250 . 1 . . . . . . . . . 4887 1 118 . 1 1 61 61 ASN H H 1 9.355 0.030 . 1 . . . . . . . . . 4887 1 119 . 1 1 62 62 SER N N 15 113.708 0.250 . 1 . . . . . . . . . 4887 1 120 . 1 1 62 62 SER H H 1 8.031 0.030 . 1 . . . . . . . . . 4887 1 121 . 1 1 63 63 LYS N N 15 123.255 0.250 . 1 . . . . . . . . . 4887 1 122 . 1 1 63 63 LYS H H 1 8.497 0.030 . 1 . . . . . . . . . 4887 1 123 . 1 1 64 64 TRP N N 15 114.472 0.250 . 1 . . . . . . . . . 4887 1 124 . 1 1 64 64 TRP H H 1 7.108 0.030 . 1 . . . . . . . . . 4887 1 125 . 1 1 65 65 TRP N N 15 114.599 0.250 . 1 . . . . . . . . . 4887 1 126 . 1 1 65 65 TRP H H 1 7.210 0.030 . 1 . . . . . . . . . 4887 1 127 . 1 1 66 66 CYS N N 15 110.836 0.250 . 1 . . . . . . . . . 4887 1 128 . 1 1 66 66 CYS H H 1 7.476 0.030 . 1 . . . . . . . . . 4887 1 129 . 1 1 67 67 LYS N N 15 121.899 0.250 . 1 . . . . . . . . . 4887 1 130 . 1 1 67 67 LYS H H 1 8.574 0.030 . 1 . . . . . . . . . 4887 1 131 . 1 1 68 68 SER N N 15 124.859 0.250 . 1 . . . . . . . . . 4887 1 132 . 1 1 68 68 SER H H 1 9.183 0.030 . 1 . . . . . . . . . 4887 1 133 . 1 1 69 69 ASN N N 15 119.170 0.250 . 1 . . . . . . . . . 4887 1 134 . 1 1 69 69 ASN H H 1 8.551 0.030 . 1 . . . . . . . . . 4887 1 135 . 1 1 70 70 SER N N 15 112.503 0.250 . 1 . . . . . . . . . 4887 1 136 . 1 1 70 70 SER H H 1 8.213 0.030 . 1 . . . . . . . . . 4887 1 137 . 1 1 71 71 HIS N N 15 118.062 0.250 . 1 . . . . . . . . . 4887 1 138 . 1 1 71 71 HIS H H 1 7.898 0.030 . 1 . . . . . . . . . 4887 1 139 . 1 1 72 72 SER N N 15 118.707 0.250 . 1 . . . . . . . . . 4887 1 140 . 1 1 72 72 SER H H 1 8.511 0.030 . 1 . . . . . . . . . 4887 1 141 . 1 1 73 73 SER N N 15 115.643 0.250 . 1 . . . . . . . . . 4887 1 142 . 1 1 73 73 SER H H 1 8.196 0.030 . 1 . . . . . . . . . 4887 1 143 . 1 1 74 74 ALA N N 15 127.036 0.250 . 1 . . . . . . . . . 4887 1 144 . 1 1 74 74 ALA H H 1 7.901 0.030 . 1 . . . . . . . . . 4887 1 145 . 1 1 75 75 ASN N N 15 113.597 0.250 . 1 . . . . . . . . . 4887 1 146 . 1 1 75 75 ASN H H 1 8.496 0.030 . 1 . . . . . . . . . 4887 1 147 . 1 1 76 76 ALA N N 15 119.889 0.250 . 1 . . . . . . . . . 4887 1 148 . 1 1 76 76 ALA H H 1 8.522 0.030 . 1 . . . . . . . . . 4887 1 149 . 1 1 77 77 CYS N N 15 111.376 0.250 . 1 . . . . . . . . . 4887 1 150 . 1 1 77 77 CYS H H 1 8.979 0.030 . 1 . . . . . . . . . 4887 1 151 . 1 1 78 78 ASN N N 15 120.159 0.250 . 1 . . . . . . . . . 4887 1 152 . 1 1 78 78 ASN H H 1 7.944 0.030 . 1 . . . . . . . . . 4887 1 153 . 1 1 79 79 ILE N N 15 121.224 0.250 . 1 . . . . . . . . . 4887 1 154 . 1 1 79 79 ILE H H 1 9.265 0.030 . 1 . . . . . . . . . 4887 1 155 . 1 1 80 80 MET N N 15 123.033 0.250 . 1 . . . . . . . . . 4887 1 156 . 1 1 80 80 MET H H 1 7.717 0.030 . 1 . . . . . . . . . 4887 1 157 . 1 1 81 81 CYS N N 15 121.753 0.250 . 1 . . . . . . . . . 4887 1 158 . 1 1 81 81 CYS H H 1 8.597 0.030 . 1 . . . . . . . . . 4887 1 159 . 1 1 82 82 SER N N 15 112.203 0.250 . 1 . . . . . . . . . 4887 1 160 . 1 1 82 82 SER H H 1 8.034 0.030 . 1 . . . . . . . . . 4887 1 161 . 1 1 84 84 PHE N N 15 121.478 0.250 . 1 . . . . . . . . . 4887 1 162 . 1 1 84 84 PHE H H 1 8.236 0.030 . 1 . . . . . . . . . 4887 1 163 . 1 1 85 85 LEU N N 15 113.488 0.250 . 1 . . . . . . . . . 4887 1 164 . 1 1 85 85 LEU H H 1 7.025 0.030 . 1 . . . . . . . . . 4887 1 165 . 1 1 86 86 ASP N N 15 119.444 0.250 . 1 . . . . . . . . . 4887 1 166 . 1 1 86 86 ASP H H 1 7.415 0.030 . 1 . . . . . . . . . 4887 1 167 . 1 1 87 87 ASP N N 15 114.388 0.250 . 1 . . . . . . . . . 4887 1 168 . 1 1 87 87 ASP H H 1 7.835 0.030 . 1 . . . . . . . . . 4887 1 169 . 1 1 88 88 ASN N N 15 115.568 0.250 . 1 . . . . . . . . . 4887 1 170 . 1 1 88 88 ASN H H 1 7.102 0.030 . 1 . . . . . . . . . 4887 1 171 . 1 1 89 89 ILE N N 15 121.128 0.250 . 1 . . . . . . . . . 4887 1 172 . 1 1 89 89 ILE H H 1 9.169 0.030 . 1 . . . . . . . . . 4887 1 173 . 1 1 90 90 ASP N N 15 124.598 0.250 . 1 . . . . . . . . . 4887 1 174 . 1 1 90 90 ASP H H 1 8.401 0.030 . 1 . . . . . . . . . 4887 1 175 . 1 1 91 91 ASP N N 15 120.805 0.250 . 1 . . . . . . . . . 4887 1 176 . 1 1 91 91 ASP H H 1 8.485 0.030 . 1 . . . . . . . . . 4887 1 177 . 1 1 92 92 ASP N N 15 125.654 0.250 . 1 . . . . . . . . . 4887 1 178 . 1 1 92 92 ASP H H 1 10.118 0.030 . 1 . . . . . . . . . 4887 1 179 . 1 1 93 93 ILE N N 15 117.856 0.250 . 1 . . . . . . . . . 4887 1 180 . 1 1 93 93 ILE H H 1 8.902 0.030 . 1 . . . . . . . . . 4887 1 181 . 1 1 94 94 ALA N N 15 121.105 0.250 . 1 . . . . . . . . . 4887 1 182 . 1 1 94 94 ALA H H 1 7.681 0.030 . 1 . . . . . . . . . 4887 1 183 . 1 1 95 95 CYS N N 15 115.594 0.250 . 1 . . . . . . . . . 4887 1 184 . 1 1 95 95 CYS H H 1 8.108 0.030 . 1 . . . . . . . . . 4887 1 185 . 1 1 96 96 ALA N N 15 124.542 0.250 . 1 . . . . . . . . . 4887 1 186 . 1 1 96 96 ALA H H 1 8.700 0.030 . 1 . . . . . . . . . 4887 1 187 . 1 1 97 97 LYS N N 15 113.260 0.250 . 1 . . . . . . . . . 4887 1 188 . 1 1 97 97 LYS H H 1 7.843 0.030 . 1 . . . . . . . . . 4887 1 189 . 1 1 98 98 ARG N N 15 117.872 0.250 . 1 . . . . . . . . . 4887 1 190 . 1 1 98 98 ARG H H 1 7.120 0.030 . 1 . . . . . . . . . 4887 1 191 . 1 1 99 99 VAL N N 15 122.906 0.250 . 1 . . . . . . . . . 4887 1 192 . 1 1 99 99 VAL H H 1 8.137 0.030 . 1 . . . . . . . . . 4887 1 193 . 1 1 100 100 VAL N N 15 113.003 0.250 . 1 . . . . . . . . . 4887 1 194 . 1 1 100 100 VAL H H 1 7.270 0.030 . 1 . . . . . . . . . 4887 1 195 . 1 1 101 101 LYS N N 15 116.331 0.250 . 1 . . . . . . . . . 4887 1 196 . 1 1 101 101 LYS H H 1 6.964 0.030 . 1 . . . . . . . . . 4887 1 197 . 1 1 102 102 ASP N N 15 121.096 0.250 . 1 . . . . . . . . . 4887 1 198 . 1 1 102 102 ASP H H 1 7.276 0.030 . 1 . . . . . . . . . 4887 1 199 . 1 1 104 104 ASN N N 15 112.693 0.250 . 1 . . . . . . . . . 4887 1 200 . 1 1 104 104 ASN H H 1 8.397 0.030 . 1 . . . . . . . . . 4887 1 201 . 1 1 105 105 GLY N N 15 109.765 0.250 . 1 . . . . . . . . . 4887 1 202 . 1 1 105 105 GLY H H 1 8.292 0.030 . 1 . . . . . . . . . 4887 1 203 . 1 1 106 106 MET N N 15 122.518 0.250 . 1 . . . . . . . . . 4887 1 204 . 1 1 106 106 MET H H 1 7.344 0.030 . 1 . . . . . . . . . 4887 1 205 . 1 1 107 107 SER N N 15 112.662 0.250 . 1 . . . . . . . . . 4887 1 206 . 1 1 107 107 SER H H 1 7.839 0.030 . 1 . . . . . . . . . 4887 1 207 . 1 1 108 108 ALA N N 15 120.858 0.250 . 1 . . . . . . . . . 4887 1 208 . 1 1 108 108 ALA H H 1 6.662 0.030 . 1 . . . . . . . . . 4887 1 209 . 1 1 109 109 TRP N N 15 117.951 0.250 . 1 . . . . . . . . . 4887 1 210 . 1 1 109 109 TRP H H 1 7.984 0.030 . 1 . . . . . . . . . 4887 1 211 . 1 1 110 110 VAL N N 15 127.036 0.250 . 1 . . . . . . . . . 4887 1 212 . 1 1 110 110 VAL H H 1 8.973 0.030 . 1 . . . . . . . . . 4887 1 213 . 1 1 111 111 ALA N N 15 119.286 0.250 . 1 . . . . . . . . . 4887 1 214 . 1 1 111 111 ALA H H 1 8.162 0.030 . 1 . . . . . . . . . 4887 1 215 . 1 1 112 112 TRP N N 15 116.394 0.250 . 1 . . . . . . . . . 4887 1 216 . 1 1 112 112 TRP H H 1 7.531 0.030 . 1 . . . . . . . . . 4887 1 217 . 1 1 113 113 VAL N N 15 122.937 0.250 . 1 . . . . . . . . . 4887 1 218 . 1 1 113 113 VAL H H 1 7.915 0.030 . 1 . . . . . . . . . 4887 1 219 . 1 1 114 114 LYS N N 15 114.091 0.250 . 1 . . . . . . . . . 4887 1 220 . 1 1 114 114 LYS H H 1 7.748 0.030 . 1 . . . . . . . . . 4887 1 221 . 1 1 115 115 HIS N N 15 110.264 0.250 . 1 . . . . . . . . . 4887 1 222 . 1 1 115 115 HIS H H 1 7.309 0.030 . 1 . . . . . . . . . 4887 1 223 . 1 1 116 116 CYS N N 15 114.917 0.250 . 1 . . . . . . . . . 4887 1 224 . 1 1 116 116 CYS H H 1 7.493 0.030 . 1 . . . . . . . . . 4887 1 225 . 1 1 117 117 LYS N N 15 121.206 0.250 . 1 . . . . . . . . . 4887 1 226 . 1 1 117 117 LYS H H 1 6.724 0.030 . 1 . . . . . . . . . 4887 1 227 . 1 1 118 118 GLY N N 15 114.377 0.250 . 1 . . . . . . . . . 4887 1 228 . 1 1 118 118 GLY H H 1 8.667 0.030 . 1 . . . . . . . . . 4887 1 229 . 1 1 119 119 LYS N N 15 119.286 0.250 . 1 . . . . . . . . . 4887 1 230 . 1 1 119 119 LYS H H 1 7.211 0.030 . 1 . . . . . . . . . 4887 1 231 . 1 1 120 120 ASP N N 15 118.999 0.250 . 1 . . . . . . . . . 4887 1 232 . 1 1 120 120 ASP H H 1 8.470 0.030 . 1 . . . . . . . . . 4887 1 233 . 1 1 121 121 LEU N N 15 129.355 0.250 . 1 . . . . . . . . . 4887 1 234 . 1 1 121 121 LEU H H 1 8.792 0.030 . 1 . . . . . . . . . 4887 1 235 . 1 1 122 122 SER N N 15 118.966 0.250 . 1 . . . . . . . . . 4887 1 236 . 1 1 122 122 SER H H 1 8.709 0.030 . 1 . . . . . . . . . 4887 1 237 . 1 1 123 123 LYS N N 15 119.159 0.250 . 1 . . . . . . . . . 4887 1 238 . 1 1 123 123 LYS H H 1 8.656 0.030 . 1 . . . . . . . . . 4887 1 239 . 1 1 124 124 TYR N N 15 124.685 0.250 . 1 . . . . . . . . . 4887 1 240 . 1 1 124 124 TYR H H 1 7.589 0.030 . 1 . . . . . . . . . 4887 1 241 . 1 1 125 125 LEU N N 15 114.536 0.250 . 1 . . . . . . . . . 4887 1 242 . 1 1 125 125 LEU H H 1 8.996 0.030 . 1 . . . . . . . . . 4887 1 243 . 1 1 126 126 ALA N N 15 125.145 0.250 . 1 . . . . . . . . . 4887 1 244 . 1 1 126 126 ALA H H 1 7.351 0.030 . 1 . . . . . . . . . 4887 1 245 . 1 1 127 127 SER N N 15 111.138 0.250 . 1 . . . . . . . . . 4887 1 246 . 1 1 127 127 SER H H 1 8.556 0.030 . 1 . . . . . . . . . 4887 1 247 . 1 1 128 128 CYS N N 15 117.233 0.250 . 1 . . . . . . . . . 4887 1 248 . 1 1 128 128 CYS H H 1 7.685 0.030 . 1 . . . . . . . . . 4887 1 249 . 1 1 129 129 ASN N N 15 118.523 0.250 . 1 . . . . . . . . . 4887 1 250 . 1 1 129 129 ASN H H 1 8.227 0.030 . 1 . . . . . . . . . 4887 1 251 . 1 1 130 130 LEU N N 15 125.559 0.250 . 1 . . . . . . . . . 4887 1 252 . 1 1 130 130 LEU H H 1 7.828 0.030 . 1 . . . . . . . . . 4887 1 stop_ save_