data_19638 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19638 _Entry.Title ; Solution structure of cytochrome c Y67H ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-11-26 _Entry.Accession_date 2013-11-26 _Entry.Last_release_date 2014-10-27 _Entry.Original_release_date 2014-10-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 W. Lan . X. . 19638 2 Z. Wang . H. . 19638 3 T. Ying . L. . 19638 4 Z. Yang . Z. . 19638 5 X. Zhang . . . 19638 6 H. Wu . M. . 19638 7 M. Liu . L. . 19638 8 X. Tian . S. . 19638 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19638 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID guaiacol . 19638 H2O2 . 19638 hydrogen-bond . 19638 peroxidation . 19638 Y67H . 19638 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19638 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 667 19638 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 . . 2014-10-27 2013-11-26 original author . 19638 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MHM 'BMRB Entry Tracking System' 19638 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 19638 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25210769 _Citation.Full_citation . _Citation.Title 'Structural Basis for Cytochrome c Y67H Mutant to Function as a Peroxidase' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Plos One' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 9 _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 e107305 _Citation.Page_last e107305 _Citation.Year 2014 _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 Wenxian Lan . . . 19638 1 2 Zhonghua Wang . . . 19638 1 3 Zhongzheng Yang . . . 19638 1 4 Tianlei Ying . . . 19638 1 5 Xu Zhang . . . 19638 1 6 Xiangshi Tan . . . 19638 1 7 Maili Liu . . . 19638 1 8 Chunyang Cao . . . 19638 1 9 Zhong-Xian Huang . . . 19638 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19638 _Assembly.ID 1 _Assembly.Name 'cytochrome c Y67H' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'cytochrome c Y67H' 1 $entity_1 A . yes native no no . . . 19638 1 2 'HEME C' 2 $entity_HEC B . no native no no . . . 19638 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordinate single . 1 . 1 HIS 23 23 NE2 . 2 . 2 HEC 1 1 FE . . . . . . . . . . 19638 1 2 coordinate single . 1 . 1 MET 85 85 SD . 2 . 2 HEC 1 1 FE . . . . . . . . . . 19638 1 3 covalent single . 1 . 1 CYS 19 19 SG . 2 . 2 HEC 1 1 CAB . . . . . . . . . . 19638 1 4 covalent single . 1 . 1 CYS 22 22 SG . 2 . 2 HEC 1 1 CAC . . . . . . . . . . 19638 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 19638 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TEFKAGSAKKGATLFKTRCL QCHTVEKGGPHKVGPNLHGI FGRHSGQAEGYSYTDANIKK NVLWDENNMSEHLTNPAKYI PGTKMAFGGLKKEKDRNDLI TYLKKATE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11988.768 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 131 . "cytochrome c" . . . . . 100.00 108 98.15 99.07 1.14e-71 . . . . 19638 1 2 no BMRB 15301 . Cytc . . . . . 100.00 108 97.22 98.15 1.14e-70 . . . . 19638 1 3 no BMRB 17845 . yCc . . . . . 99.07 108 98.13 99.07 5.15e-71 . . . . 19638 1 4 no BMRB 17846 . yCc . . . . . 99.07 108 98.13 99.07 5.15e-71 . . . . 19638 1 5 no BMRB 17903 . Iso-1-cytochrome . . . . . 100.00 108 98.15 99.07 5.20e-71 . . . . 19638 1 6 no BMRB 17904 . Iso-1-cytochrome . . . . . 100.00 108 98.15 99.07 5.20e-71 . . . . 19638 1 7 no PDB 1CHH . "Structural Studies Of The Roles Of Residues 82 And 85 At The Interactive Face Of Cytochrome C" . . . . . 100.00 108 97.22 99.07 3.29e-71 . . . . 19638 1 8 no PDB 1CHJ . "Structural Studies Of The Roles Of Residues 82 And 85 At The Interactive Face Of Cytochrome C" . . . . . 100.00 108 97.22 98.15 7.46e-71 . . . . 19638 1 9 no PDB 1CRG . "The Role Of A Conserved Internal Water Molecule And Its Associated Hydrogen Bond Network In Cytochrome C" . . . . . 100.00 108 97.22 98.15 1.80e-70 . . . . 19638 1 10 no PDB 1CRI . "The Role Of A Conserved Internal Water Molecule And Its Associated Hydrogen Bond Network In Cytochrome C" . . . . . 100.00 108 97.22 97.22 5.09e-70 . . . . 19638 1 11 no PDB 1CRJ . "The Role Of A Conserved Internal Water Molecule And Its Associated Hydrogen Bond Network In Cytochrome C" . . . . . 100.00 108 97.22 97.22 5.09e-70 . . . . 19638 1 12 no PDB 1CSU . "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" . . . . . 100.00 108 97.22 98.15 9.69e-71 . . . . 19638 1 13 no PDB 1CSV . "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" . . . . . 100.00 108 97.22 98.15 4.42e-71 . . . . 19638 1 14 no PDB 1CSW . "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" . . . . . 100.00 108 97.22 99.07 2.01e-71 . . . . 19638 1 15 no PDB 1CSX . "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" . . . . . 100.00 108 97.22 98.15 8.98e-71 . . . . 19638 1 16 no PDB 1CTY . "Mutation Of Tyrosine-67 In Cytochrome C Significantly Alters The Local Heme Environment" . . . . . 100.00 108 98.15 98.15 2.98e-71 . . . . 19638 1 17 no PDB 1CTZ . "Mutation Of Tyrosine-67 In Cytochrome C Significantly Alters The Local Heme Environment" . . . . . 100.00 108 98.15 98.15 2.98e-71 . . . . 19638 1 18 no PDB 1IRV . "Cytochrome C Isozyme 1, Reduced, Mutant With Ile 75 Replaced By Met And Cys 102 Replaced By Thr" . . . . . 100.00 108 97.22 99.07 2.98e-71 . . . . 19638 1 19 no PDB 1IRW . "Cytochrome C Isozyme 1, Reduced, Mutant With Asn 52 Replaced By Ala And Cys 102 Replaced By Thr" . . . . . 100.00 108 97.22 98.15 1.15e-70 . . . . 19638 1 20 no PDB 1KYO . "Yeast Cytochrome Bc1 Complex With Bound Substrate Cytochrome C" . . . . . 100.00 108 97.22 98.15 9.18e-71 . . . . 19638 1 21 no PDB 1LMS . "Structural Model For An Alkaline Form Of Ferricytochrome C" . . . . . 100.00 108 98.15 99.07 8.79e-72 . . . . 19638 1 22 no PDB 1NMI . "Solution Structure Of The Imidazole Complex Of Iso-1 Cytochrome C" . . . . . 100.00 108 98.15 99.07 1.18e-71 . . . . 19638 1 23 no PDB 1S6V . "Structure Of A Cytochrome C Peroxidase-Cytochrome C Site Specific Cross-Link" . . . . . 99.07 108 97.20 98.13 4.00e-70 . . . . 19638 1 24 no PDB 1U74 . "Electron Transfer Complex Between Cytochrome C And Cytochrome C Peroxidase" . . . . . 100.00 108 97.22 99.07 2.70e-71 . . . . 19638 1 25 no PDB 1YCC . "High-Resolution Refinement Of Yeast Iso-1-Cytochrome C And Comparisons With Other Eukaryotic Cytochromes C" . . . . . 100.00 108 97.22 98.15 9.18e-71 . . . . 19638 1 26 no PDB 1YFC . "Solution Nmr Structure Of A Yeast Iso-1-Ferrocytochrome C" . . . . . 99.07 108 97.20 99.07 1.53e-70 . . . . 19638 1 27 no PDB 1YIC . "The Oxidized Saccharomyces Cerevisiae Iso-1-Cytochrome C, Nmr, 20 Structures" . . . . . 100.00 108 97.22 99.07 2.89e-71 . . . . 19638 1 28 no PDB 2BCN . "Solvent Isotope Effects On Interfacial Protein Electron Transfer Between Cytochrome C And Cytochrome C Peroxidase" . . . . . 100.00 108 97.22 99.07 2.70e-71 . . . . 19638 1 29 no PDB 2GB8 . "Solution Structure Of The Complex Between Yeast Iso-1- Cytochrome C And Yeast Cytochrome C Peroxidase" . . . . . 100.00 108 97.22 98.15 1.15e-70 . . . . 19638 1 30 no PDB 2HV4 . "Nmr Solution Structure Refinement Of Yeast Iso-1- Ferrocytochrome C" . . . . . 100.00 108 98.15 99.07 1.18e-71 . . . . 19638 1 31 no PDB 2JQR . "Solution Model Of Crosslinked Complex Of Cytochrome C And Adrenodoxin" . . . . . 100.00 108 97.22 98.15 1.14e-70 . . . . 19638 1 32 no PDB 2LIR . "Nmr Solution Structure Of Yeast Iso-1-Cytochrome C Mutant P71h In Oxidized States" . . . . . 100.00 108 98.15 99.07 5.20e-71 . . . . 19638 1 33 no PDB 2LIT . "Nmr Solution Structure Of Yeast Iso-1-Cytochrome C Mutant P71h In Reduced States" . . . . . 100.00 108 98.15 99.07 5.20e-71 . . . . 19638 1 34 no PDB 2MHM . "Solution Structure Of Cytochrome C Y67h" . . . . . 100.00 108 100.00 100.00 2.67e-73 . . . . 19638 1 35 no PDB 2N18 . "Dominant Form Of The Low-affinity Complex Of Yeast Cytochrome C And Cytochrome C Peroxidase" . . . . . 100.00 108 97.22 98.15 1.15e-70 . . . . 19638 1 36 no PDB 2ORL . "Solution Structure Of The Cytochrome C- Para-Aminophenol Adduct" . . . . . 100.00 108 98.15 99.07 1.18e-71 . . . . 19638 1 37 no PDB 2PCC . "Crystal Structure Of A Complex Between Electron Transfer Partners, Cytochrome C Peroxidase And Cytochrome C" . . . . . 100.00 108 97.22 98.15 1.15e-70 . . . . 19638 1 38 no PDB 2YCC . "Oxidation State-Dependent Conformational Changes In Cytochrome C" . . . . . 100.00 108 98.15 99.07 1.14e-71 . . . . 19638 1 39 no PDB 3CX5 . "Structure Of Complex Iii With Bound Cytochrome C In Reduced State And Definition Of A Minimal Core Interface For Electron Trans" . . . . . 100.00 108 97.22 98.15 9.18e-71 . . . . 19638 1 40 no PDB 3TYI . "Crystal Structure Of Cytochrome C - P-Sulfonatocalix[4]arene Complexes" . . . . . 100.00 108 98.15 99.07 1.18e-71 . . . . 19638 1 41 no PDB 4MU8 . "Crystal Structure Of An Oxidized Form Of Yeast Iso-1-cytochrome C At Ph 8.8" . . . . . 100.00 108 98.15 100.00 3.55e-72 . . . . 19638 1 42 no PDB 4N0K . "Atomic Resolution Crystal Structure Of A Cytochrome C-calixarene Complex" . . . . . 100.00 108 97.22 98.15 1.14e-70 . . . . 19638 1 43 no PDB 4P4Q . "Complex Of Yeast Cytochrome C Peroxidase (w191f) With Iso-1 Cytochrome C" . . . . . 95.37 103 97.09 98.06 5.71e-67 . . . . 19638 1 44 no DBJ GAA24396 . "K7_Cyc1p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 100.00 109 97.22 98.15 9.78e-71 . . . . 19638 1 45 no EMBL CAA24605 . "unnamed protein product [Saccharomyces cerevisiae]" . . . . . 100.00 109 97.22 98.15 9.78e-71 . . . . 19638 1 46 no EMBL CAA89576 . "CYC1 [Saccharomyces cerevisiae]" . . . . . 100.00 109 97.22 98.15 9.78e-71 . . . . 19638 1 47 no EMBL CAY80764 . "Cyc1p [Saccharomyces cerevisiae EC1118]" . . . . . 100.00 109 97.22 98.15 9.78e-71 . . . . 19638 1 48 no GB AAA62856 . "iso-1-cytochrome c [Saccharomyces cerevisiae]" . . . . . 100.00 109 97.22 98.15 9.78e-71 . . . . 19638 1 49 no GB AAA88751 . "ORF; putative, partial [Saccharomyces cerevisiae]" . . . . . 100.00 109 97.22 98.15 9.78e-71 . . . . 19638 1 50 no GB AAB59344 . "iso-1-cytochrome c [Saccharomyces cerevisiae]" . . . . . 100.00 109 97.22 98.15 9.78e-71 . . . . 19638 1 51 no GB AHY79034 . "Cyc1p [Saccharomyces cerevisiae YJM993]" . . . . . 100.00 109 97.22 98.15 9.78e-71 . . . . 19638 1 52 no GB AJP39735 . "Cyc1p [Saccharomyces cerevisiae YJM1078]" . . . . . 100.00 109 97.22 98.15 9.78e-71 . . . . 19638 1 53 no PRF 1409323A . "CYC1 locus" . . . . . 100.00 109 97.22 98.15 9.78e-71 . . . . 19638 1 54 no REF NP_012582 . "cytochrome c isoform 1 [Saccharomyces cerevisiae S288c]" . . . . . 100.00 109 97.22 98.15 9.78e-71 . . . . 19638 1 55 no SP P00044 . "RecName: Full=Cytochrome c iso-1" . . . . . 100.00 109 97.22 98.15 9.78e-71 . . . . 19638 1 56 no TPG DAA08835 . "TPA: cytochrome c isoform 1 [Saccharomyces cerevisiae S288c]" . . . . . 100.00 109 97.22 98.15 9.78e-71 . . . . 19638 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 -5 THR . 19638 1 2 -4 GLU . 19638 1 3 -3 PHE . 19638 1 4 -2 LYS . 19638 1 5 -1 ALA . 19638 1 6 1 GLY . 19638 1 7 2 SER . 19638 1 8 3 ALA . 19638 1 9 4 LYS . 19638 1 10 5 LYS . 19638 1 11 6 GLY . 19638 1 12 7 ALA . 19638 1 13 8 THR . 19638 1 14 9 LEU . 19638 1 15 10 PHE . 19638 1 16 11 LYS . 19638 1 17 12 THR . 19638 1 18 13 ARG . 19638 1 19 14 CYS . 19638 1 20 15 LEU . 19638 1 21 16 GLN . 19638 1 22 17 CYS . 19638 1 23 18 HIS . 19638 1 24 19 THR . 19638 1 25 20 VAL . 19638 1 26 21 GLU . 19638 1 27 22 LYS . 19638 1 28 23 GLY . 19638 1 29 24 GLY . 19638 1 30 25 PRO . 19638 1 31 26 HIS . 19638 1 32 27 LYS . 19638 1 33 28 VAL . 19638 1 34 29 GLY . 19638 1 35 30 PRO . 19638 1 36 31 ASN . 19638 1 37 32 LEU . 19638 1 38 33 HIS . 19638 1 39 34 GLY . 19638 1 40 35 ILE . 19638 1 41 36 PHE . 19638 1 42 37 GLY . 19638 1 43 38 ARG . 19638 1 44 39 HIS . 19638 1 45 40 SER . 19638 1 46 41 GLY . 19638 1 47 42 GLN . 19638 1 48 43 ALA . 19638 1 49 44 GLU . 19638 1 50 45 GLY . 19638 1 51 46 TYR . 19638 1 52 47 SER . 19638 1 53 48 TYR . 19638 1 54 49 THR . 19638 1 55 50 ASP . 19638 1 56 51 ALA . 19638 1 57 52 ASN . 19638 1 58 53 ILE . 19638 1 59 54 LYS . 19638 1 60 55 LYS . 19638 1 61 56 ASN . 19638 1 62 57 VAL . 19638 1 63 58 LEU . 19638 1 64 59 TRP . 19638 1 65 60 ASP . 19638 1 66 61 GLU . 19638 1 67 62 ASN . 19638 1 68 63 ASN . 19638 1 69 64 MET . 19638 1 70 65 SER . 19638 1 71 66 GLU . 19638 1 72 67 HIS . 19638 1 73 68 LEU . 19638 1 74 69 THR . 19638 1 75 70 ASN . 19638 1 76 71 PRO . 19638 1 77 72 ALA . 19638 1 78 73 LYS . 19638 1 79 74 TYR . 19638 1 80 75 ILE . 19638 1 81 76 PRO . 19638 1 82 77 GLY . 19638 1 83 78 THR . 19638 1 84 79 LYS . 19638 1 85 80 MET . 19638 1 86 81 ALA . 19638 1 87 82 PHE . 19638 1 88 83 GLY . 19638 1 89 84 GLY . 19638 1 90 85 LEU . 19638 1 91 86 LYS . 19638 1 92 87 LYS . 19638 1 93 88 GLU . 19638 1 94 89 LYS . 19638 1 95 90 ASP . 19638 1 96 91 ARG . 19638 1 97 92 ASN . 19638 1 98 93 ASP . 19638 1 99 94 LEU . 19638 1 100 95 ILE . 19638 1 101 96 THR . 19638 1 102 97 TYR . 19638 1 103 98 LEU . 19638 1 104 99 LYS . 19638 1 105 100 LYS . 19638 1 106 101 ALA . 19638 1 107 102 THR . 19638 1 108 103 GLU . 19638 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 . THR 1 1 19638 1 . GLU 2 2 19638 1 . PHE 3 3 19638 1 . LYS 4 4 19638 1 . ALA 5 5 19638 1 . GLY 6 6 19638 1 . SER 7 7 19638 1 . ALA 8 8 19638 1 . LYS 9 9 19638 1 . LYS 10 10 19638 1 . GLY 11 11 19638 1 . ALA 12 12 19638 1 . THR 13 13 19638 1 . LEU 14 14 19638 1 . PHE 15 15 19638 1 . LYS 16 16 19638 1 . THR 17 17 19638 1 . ARG 18 18 19638 1 . CYS 19 19 19638 1 . LEU 20 20 19638 1 . GLN 21 21 19638 1 . CYS 22 22 19638 1 . HIS 23 23 19638 1 . THR 24 24 19638 1 . VAL 25 25 19638 1 . GLU 26 26 19638 1 . LYS 27 27 19638 1 . GLY 28 28 19638 1 . GLY 29 29 19638 1 . PRO 30 30 19638 1 . HIS 31 31 19638 1 . LYS 32 32 19638 1 . VAL 33 33 19638 1 . GLY 34 34 19638 1 . PRO 35 35 19638 1 . ASN 36 36 19638 1 . LEU 37 37 19638 1 . HIS 38 38 19638 1 . GLY 39 39 19638 1 . ILE 40 40 19638 1 . PHE 41 41 19638 1 . GLY 42 42 19638 1 . ARG 43 43 19638 1 . HIS 44 44 19638 1 . SER 45 45 19638 1 . GLY 46 46 19638 1 . GLN 47 47 19638 1 . ALA 48 48 19638 1 . GLU 49 49 19638 1 . GLY 50 50 19638 1 . TYR 51 51 19638 1 . SER 52 52 19638 1 . TYR 53 53 19638 1 . THR 54 54 19638 1 . ASP 55 55 19638 1 . ALA 56 56 19638 1 . ASN 57 57 19638 1 . ILE 58 58 19638 1 . LYS 59 59 19638 1 . LYS 60 60 19638 1 . ASN 61 61 19638 1 . VAL 62 62 19638 1 . LEU 63 63 19638 1 . TRP 64 64 19638 1 . ASP 65 65 19638 1 . GLU 66 66 19638 1 . ASN 67 67 19638 1 . ASN 68 68 19638 1 . MET 69 69 19638 1 . SER 70 70 19638 1 . GLU 71 71 19638 1 . HIS 72 72 19638 1 . LEU 73 73 19638 1 . THR 74 74 19638 1 . ASN 75 75 19638 1 . PRO 76 76 19638 1 . ALA 77 77 19638 1 . LYS 78 78 19638 1 . TYR 79 79 19638 1 . ILE 80 80 19638 1 . PRO 81 81 19638 1 . GLY 82 82 19638 1 . THR 83 83 19638 1 . LYS 84 84 19638 1 . MET 85 85 19638 1 . ALA 86 86 19638 1 . PHE 87 87 19638 1 . GLY 88 88 19638 1 . GLY 89 89 19638 1 . LEU 90 90 19638 1 . LYS 91 91 19638 1 . LYS 92 92 19638 1 . GLU 93 93 19638 1 . LYS 94 94 19638 1 . ASP 95 95 19638 1 . ARG 96 96 19638 1 . ASN 97 97 19638 1 . ASP 98 98 19638 1 . LEU 99 99 19638 1 . ILE 100 100 19638 1 . THR 101 101 19638 1 . TYR 102 102 19638 1 . LEU 103 103 19638 1 . LYS 104 104 19638 1 . LYS 105 105 19638 1 . ALA 106 106 19638 1 . THR 107 107 19638 1 . GLU 108 108 19638 1 stop_ save_ save_entity_HEC _Entity.Sf_category entity _Entity.Sf_framecode entity_HEC _Entity.Entry_ID 19638 _Entity.ID 2 _Entity.BMRB_code HEC _Entity.Name entity_HEC _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 618.503 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'HEME C' BMRB 19638 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'HEME C' BMRB 19638 2 HEC 'Three letter code' 19638 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HEC $chem_comp_HEC 19638 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 19638 _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 $entity_1 . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . 'CYC1 YJR048W J1653' . . . . 19638 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 19638 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . pBTR2 . . . . . . 19638 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 19638 _Chem_comp.ID HEC _Chem_comp.Provenance PDB _Chem_comp.Name 'HEME C' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEC _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEC _Chem_comp.Number_atoms_all 77 _Chem_comp.Number_atoms_nh 43 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _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 'not provided' _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1DY7 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 19638 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19638 HEC C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES_CANONICAL CACTVS 3.341 19638 HEC CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES CACTVS 3.341 19638 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 19638 HEC InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; InChI InChI 1.03 19638 HEC O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 19638 HEC 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 {3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron 'SYSTEMATIC NAME' ACDLabs 10.04 19638 HEC 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 FE FE FE FE . FE . . N 0 . . . 0 no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 19638 HEC CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 19638 HEC CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 19638 HEC CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 19638 HEC CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 19638 HEC NA NA NA 'N A' . N . . N 0 . . . 1 yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 19638 HEC C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 19638 HEC C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 19638 HEC C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 19638 HEC C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 19638 HEC CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 19638 HEC CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 19638 HEC CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 19638 HEC CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 19638 HEC O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 19638 HEC O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 19638 HEC NB NB NB 'N B' . N . . N 0 . . . 1 yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 19638 HEC C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 19638 HEC C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 19638 HEC C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 19638 HEC C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 19638 HEC CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 19638 HEC CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 19638 HEC CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 19638 HEC NC NC NC 'N C' . N . . N 0 . . . 1 yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 19638 HEC C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 19638 HEC C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 19638 HEC C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 19638 HEC C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 19638 HEC CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 19638 HEC CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 19638 HEC CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 19638 HEC ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 19638 HEC C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 19638 HEC C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 19638 HEC C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 19638 HEC C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 19638 HEC CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 19638 HEC CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 19638 HEC CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 19638 HEC CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 19638 HEC O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 19638 HEC O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 19638 HEC HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 19638 HEC HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 19638 HEC HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 19638 HEC HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 19638 HEC HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 19638 HEC HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 19638 HEC HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 19638 HEC HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 19638 HEC HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 19638 HEC HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 19638 HEC HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 19638 HEC H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 19638 HEC HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 19638 HEC HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 19638 HEC HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 19638 HEC HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 19638 HEC HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 19638 HEC HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 19638 HEC HBB3 HBB3 HBB3 3HBB . H . . N 0 . . . 0 no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 19638 HEC HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 19638 HEC HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 19638 HEC HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 19638 HEC HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 19638 HEC HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 19638 HEC HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 19638 HEC HBC3 HBC3 HBC3 3HBC . H . . N 0 . . . 0 no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 19638 HEC HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 19638 HEC HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 19638 HEC HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 19638 HEC HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 19638 HEC HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 19638 HEC HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 19638 HEC HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 19638 HEC H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 19638 HEC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE NA no N 1 . 19638 HEC 2 . SING FE NB no N 2 . 19638 HEC 3 . SING FE NC no N 3 . 19638 HEC 4 . SING FE ND no N 4 . 19638 HEC 5 . DOUB CHA C1A no N 5 . 19638 HEC 6 . SING CHA C4D no N 6 . 19638 HEC 7 . SING CHA HHA no N 7 . 19638 HEC 8 . DOUB CHB C4A no N 8 . 19638 HEC 9 . SING CHB C1B no N 9 . 19638 HEC 10 . SING CHB HHB no N 10 . 19638 HEC 11 . DOUB CHC C4B no N 11 . 19638 HEC 12 . SING CHC C1C no N 12 . 19638 HEC 13 . SING CHC HHC no N 13 . 19638 HEC 14 . DOUB CHD C4C no N 14 . 19638 HEC 15 . SING CHD C1D no N 15 . 19638 HEC 16 . SING CHD HHD no N 16 . 19638 HEC 17 . SING NA C1A yes N 17 . 19638 HEC 18 . SING NA C4A yes N 18 . 19638 HEC 19 . SING C1A C2A yes N 19 . 19638 HEC 20 . DOUB C2A C3A yes N 20 . 19638 HEC 21 . SING C2A CAA no N 21 . 19638 HEC 22 . SING C3A C4A yes N 22 . 19638 HEC 23 . SING C3A CMA no N 23 . 19638 HEC 24 . SING CMA HMA1 no N 24 . 19638 HEC 25 . SING CMA HMA2 no N 25 . 19638 HEC 26 . SING CMA HMA3 no N 26 . 19638 HEC 27 . SING CAA CBA no N 27 . 19638 HEC 28 . SING CAA HAA1 no N 28 . 19638 HEC 29 . SING CAA HAA2 no N 29 . 19638 HEC 30 . SING CBA CGA no N 30 . 19638 HEC 31 . SING CBA HBA1 no N 31 . 19638 HEC 32 . SING CBA HBA2 no N 32 . 19638 HEC 33 . DOUB CGA O1A no N 33 . 19638 HEC 34 . SING CGA O2A no N 34 . 19638 HEC 35 . SING O2A H2A no N 35 . 19638 HEC 36 . SING NB C1B yes N 36 . 19638 HEC 37 . SING NB C4B yes N 37 . 19638 HEC 38 . DOUB C1B C2B yes N 38 . 19638 HEC 39 . SING C2B C3B yes N 39 . 19638 HEC 40 . SING C2B CMB no N 40 . 19638 HEC 41 . SING C3B C4B yes N 41 . 19638 HEC 42 . DOUB C3B CAB no E 42 . 19638 HEC 43 . SING CMB HMB1 no N 43 . 19638 HEC 44 . SING CMB HMB2 no N 44 . 19638 HEC 45 . SING CMB HMB3 no N 45 . 19638 HEC 46 . SING CAB CBB no N 46 . 19638 HEC 47 . SING CAB HAB no N 47 . 19638 HEC 48 . SING CBB HBB1 no N 48 . 19638 HEC 49 . SING CBB HBB2 no N 49 . 19638 HEC 50 . SING CBB HBB3 no N 50 . 19638 HEC 51 . SING NC C1C yes N 51 . 19638 HEC 52 . SING NC C4C yes N 52 . 19638 HEC 53 . DOUB C1C C2C yes N 53 . 19638 HEC 54 . SING C2C C3C yes N 54 . 19638 HEC 55 . SING C2C CMC no N 55 . 19638 HEC 56 . SING C3C C4C yes N 56 . 19638 HEC 57 . DOUB C3C CAC no E 57 . 19638 HEC 58 . SING CMC HMC1 no N 58 . 19638 HEC 59 . SING CMC HMC2 no N 59 . 19638 HEC 60 . SING CMC HMC3 no N 60 . 19638 HEC 61 . SING CAC CBC no N 61 . 19638 HEC 62 . SING CAC HAC no N 62 . 19638 HEC 63 . SING CBC HBC1 no N 63 . 19638 HEC 64 . SING CBC HBC2 no N 64 . 19638 HEC 65 . SING CBC HBC3 no N 65 . 19638 HEC 66 . SING ND C1D yes N 66 . 19638 HEC 67 . SING ND C4D yes N 67 . 19638 HEC 68 . DOUB C1D C2D yes N 68 . 19638 HEC 69 . SING C2D C3D yes N 69 . 19638 HEC 70 . SING C2D CMD no N 70 . 19638 HEC 71 . DOUB C3D C4D yes N 71 . 19638 HEC 72 . SING C3D CAD no N 72 . 19638 HEC 73 . SING CMD HMD1 no N 73 . 19638 HEC 74 . SING CMD HMD2 no N 74 . 19638 HEC 75 . SING CMD HMD3 no N 75 . 19638 HEC 76 . SING CAD CBD no N 76 . 19638 HEC 77 . SING CAD HAD1 no N 77 . 19638 HEC 78 . SING CAD HAD2 no N 78 . 19638 HEC 79 . SING CBD CGD no N 79 . 19638 HEC 80 . SING CBD HBD1 no N 80 . 19638 HEC 81 . SING CBD HBD2 no N 81 . 19638 HEC 82 . DOUB CGD O1D no N 82 . 19638 HEC 83 . SING CGD O2D no N 83 . 19638 HEC 84 . SING O2D H2D no N 84 . 19638 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19638 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50mM phosphate buffer NA; 90% H2O, 10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O, 10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'cytc c y67h' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 19638 1 2 'phosphate buffer NA' 'natural abundance' . . . . . . 50 . . mM . . . . 19638 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19638 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'cytc c y67h' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 19638 2 2 'phosphate buffer NA' 'natural abundance' . . . . . . 50 . . mM . . . . 19638 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19638 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 19638 1 pH 7.0 . pH 19638 1 pressure 1 . atm 19638 1 temperature 293 . K 19638 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19638 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 19638 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19638 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19638 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model NMR _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19638 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Agilent NMR . 600 . 1 $citations 19638 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 19638 _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 NOESY no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19638 1 2 TOCSY no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19638 1 3 DQCOSY no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19638 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19638 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _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 $spectrometer_1 _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 1 _NMR_spec_expt.Software_label $CNS _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_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19638 _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 0.00 internal direct 1.000000000 . . . . . . . . . 19638 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19638 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 NOESY . . . 19638 1 2 TOCSY . . . 19638 1 3 DQCOSY . . . 19638 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 2 2 GLU HB2 H 1 2.153 0 . . . . . . -4 GLU HB# . 19638 1 2 . 1 1 2 2 GLU HB3 H 1 2.153 0 . . . . . . -4 GLU HB# . 19638 1 3 . 1 1 2 2 GLU HG2 H 1 2.323 0 . . . . . . -4 GLU HG# . 19638 1 4 . 1 1 2 2 GLU HG3 H 1 2.323 0 . . . . . . -4 GLU HG# . 19638 1 5 . 1 1 3 3 PHE H H 1 8.608 0.004 . . . . . A -3 PHE H . 19638 1 6 . 1 1 3 3 PHE HA H 1 4.259 0.004 . . . . . A -3 PHE HA . 19638 1 7 . 1 1 3 3 PHE HB2 H 1 2.929 0.003 . . . . . A -3 PHE HB2 . 19638 1 8 . 1 1 3 3 PHE HB3 H 1 2.579 0.007 . . . . . A -3 PHE HB3 . 19638 1 9 . 1 1 3 3 PHE HD1 H 1 6.926 0.001 . . . . . A -3 PHE HD# . 19638 1 10 . 1 1 3 3 PHE HD2 H 1 6.926 0.001 . . . . . A -3 PHE HD# . 19638 1 11 . 1 1 3 3 PHE HE1 H 1 7.172 0.002 . . . . . A -3 PHE HE# . 19638 1 12 . 1 1 3 3 PHE HE2 H 1 7.172 0.002 . . . . . A -3 PHE HE# . 19638 1 13 . 1 1 3 3 PHE HZ H 1 7.121 0.007 . . . . . A -3 PHE HZ . 19638 1 14 . 1 1 4 4 LYS H H 1 6.577 0.006 . . . . . A -2 LYS H . 19638 1 15 . 1 1 4 4 LYS HA H 1 3.793 0.007 . . . . . A -2 LYS HA . 19638 1 16 . 1 1 4 4 LYS HB2 H 1 1.302 0.001 . . . . . A -2 LYS HB2 . 19638 1 17 . 1 1 4 4 LYS HB3 H 1 1.242 0.001 . . . . . A -2 LYS HB3 . 19638 1 18 . 1 1 4 4 LYS HG2 H 1 1.13 0.006 . . . . . A -2 LYS HG# . 19638 1 19 . 1 1 4 4 LYS HG3 H 1 1.13 0.006 . . . . . A -2 LYS HG# . 19638 1 20 . 1 1 4 4 LYS HD2 H 1 1.384 0.005 . . . . . A -2 LYS HD# . 19638 1 21 . 1 1 4 4 LYS HD3 H 1 1.384 0.005 . . . . . A -2 LYS HD# . 19638 1 22 . 1 1 4 4 LYS HE2 H 1 2.825 0.008 . . . . . A -2 LYS HE2 . 19638 1 23 . 1 1 4 4 LYS HE3 H 1 2.588 0.006 . . . . . A -2 LYS HE3 . 19638 1 24 . 1 1 5 5 ALA H H 1 7.741 0.009 . . . . . A -1 ALA H . 19638 1 25 . 1 1 5 5 ALA HA H 1 3.582 0.015 . . . . . A -1 ALA HA . 19638 1 26 . 1 1 5 5 ALA HB1 H 1 1.245 0.006 . . . . . A -1 ALA HB# . 19638 1 27 . 1 1 5 5 ALA HB2 H 1 1.245 0.006 . . . . . A -1 ALA HB# . 19638 1 28 . 1 1 5 5 ALA HB3 H 1 1.245 0.006 . . . . . A -1 ALA HB# . 19638 1 29 . 1 1 6 6 GLY H H 1 8.107 0.03 . . . . . A 1 GLY H . 19638 1 30 . 1 1 6 6 GLY HA2 H 1 4.312 0.002 . . . . . A 1 GLY HA2 . 19638 1 31 . 1 1 6 6 GLY HA3 H 1 3.387 0.019 . . . . . A 1 GLY HA3 . 19638 1 32 . 1 1 7 7 SER H H 1 9.424 0.003 . . . . . A 2 SER H . 19638 1 33 . 1 1 7 7 SER HB2 H 1 3.812 0.009 . . . . . A 2 SER HB2 . 19638 1 34 . 1 1 7 7 SER HB3 H 1 3.595 0.009 . . . . . A 2 SER HB3 . 19638 1 35 . 1 1 8 8 ALA H H 1 9.092 0.008 . . . . . A 3 ALA H . 19638 1 36 . 1 1 8 8 ALA HA H 1 3.98 0.005 . . . . . A 3 ALA HA . 19638 1 37 . 1 1 8 8 ALA HB1 H 1 1.84 0.006 . . . . . A 3 ALA HB# . 19638 1 38 . 1 1 8 8 ALA HB2 H 1 1.84 0.006 . . . . . A 3 ALA HB# . 19638 1 39 . 1 1 8 8 ALA HB3 H 1 1.84 0.006 . . . . . A 3 ALA HB# . 19638 1 40 . 1 1 9 9 LYS H H 1 8.086 0.003 . . . . . A 4 LYS H . 19638 1 41 . 1 1 9 9 LYS HA H 1 4.273 0.001 . . . . . A 4 LYS HA . 19638 1 42 . 1 1 9 9 LYS HB2 H 1 2 0.006 . . . . . A 4 LYS HB2 . 19638 1 43 . 1 1 9 9 LYS HB3 H 1 1.865 0.007 . . . . . A 4 LYS HB3 . 19638 1 44 . 1 1 10 10 LYS H H 1 7.755 0.003 . . . . . A 5 LYS H . 19638 1 45 . 1 1 10 10 LYS HA H 1 4.05 0.005 . . . . . A 5 LYS HA . 19638 1 46 . 1 1 10 10 LYS HB2 H 1 1.783 0 . . . . . A 5 LYS HB# . 19638 1 47 . 1 1 10 10 LYS HB3 H 1 1.783 0 . . . . . A 5 LYS HB# . 19638 1 48 . 1 1 10 10 LYS HD2 H 1 1.688 0 . . . . . A 5 LYS HD# . 19638 1 49 . 1 1 10 10 LYS HD3 H 1 1.688 0 . . . . . A 5 LYS HD# . 19638 1 50 . 1 1 11 11 GLY H H 1 8.694 0.007 . . . . . A 6 GLY H . 19638 1 51 . 1 1 11 11 GLY HA2 H 1 4.043 0.009 . . . . . A 6 GLY HA2 . 19638 1 52 . 1 1 11 11 GLY HA3 H 1 3.286 0.008 . . . . . A 6 GLY HA3 . 19638 1 53 . 1 1 12 12 ALA H H 1 7.999 0.008 . . . . . A 7 ALA H . 19638 1 54 . 1 1 12 12 ALA HA H 1 2.346 0.007 . . . . . A 7 ALA HA . 19638 1 55 . 1 1 12 12 ALA HB1 H 1 1.207 0.005 . . . . . A 7 ALA HB# . 19638 1 56 . 1 1 12 12 ALA HB2 H 1 1.207 0.005 . . . . . A 7 ALA HB# . 19638 1 57 . 1 1 12 12 ALA HB3 H 1 1.207 0.005 . . . . . A 7 ALA HB# . 19638 1 58 . 1 1 13 13 THR H H 1 7.203 0.005 . . . . . A 8 THR H . 19638 1 59 . 1 1 13 13 THR HA H 1 3.898 0.002 . . . . . A 8 THR HA . 19638 1 60 . 1 1 13 13 THR HB H 1 4.166 0.006 . . . . . A 8 THR HB . 19638 1 61 . 1 1 13 13 THR HG21 H 1 1.222 0.004 . . . . . A 8 THR HG2# . 19638 1 62 . 1 1 13 13 THR HG22 H 1 1.222 0.004 . . . . . A 8 THR HG2# . 19638 1 63 . 1 1 13 13 THR HG23 H 1 1.222 0.004 . . . . . A 8 THR HG2# . 19638 1 64 . 1 1 14 14 LEU H H 1 7.846 0.005 . . . . . A 9 LEU H . 19638 1 65 . 1 1 14 14 LEU HA H 1 3.844 0.007 . . . . . A 9 LEU HA . 19638 1 66 . 1 1 14 14 LEU HB2 H 1 1.838 0.014 . . . . . A 9 LEU HB# . 19638 1 67 . 1 1 14 14 LEU HB3 H 1 1.838 0.014 . . . . . A 9 LEU HB# . 19638 1 68 . 1 1 14 14 LEU HG H 1 1.506 0.002 . . . . . A 9 LEU HG . 19638 1 69 . 1 1 14 14 LEU HD11 H 1 0.627 0.006 . . . . . A 9 LEU HD1# . 19638 1 70 . 1 1 14 14 LEU HD12 H 1 0.627 0.006 . . . . . A 9 LEU HD1# . 19638 1 71 . 1 1 14 14 LEU HD13 H 1 0.627 0.006 . . . . . A 9 LEU HD1# . 19638 1 72 . 1 1 14 14 LEU HD21 H 1 0.833 0.006 . . . . . A 9 LEU HD2# . 19638 1 73 . 1 1 14 14 LEU HD22 H 1 0.833 0.006 . . . . . A 9 LEU HD2# . 19638 1 74 . 1 1 14 14 LEU HD23 H 1 0.833 0.006 . . . . . A 9 LEU HD2# . 19638 1 75 . 1 1 15 15 PHE H H 1 8.651 0.009 . . . . . A 10 PHE H . 19638 1 76 . 1 1 15 15 PHE HA H 1 3.503 0.003 . . . . . A 10 PHE HA . 19638 1 77 . 1 1 15 15 PHE HB2 H 1 2.958 0.008 . . . . . A 10 PHE HB2 . 19638 1 78 . 1 1 15 15 PHE HB3 H 1 2.703 0.005 . . . . . A 10 PHE HB3 . 19638 1 79 . 1 1 15 15 PHE HD1 H 1 7.731 0.011 . . . . . A 10 PHE HD# . 19638 1 80 . 1 1 15 15 PHE HD2 H 1 7.731 0.011 . . . . . A 10 PHE HD# . 19638 1 81 . 1 1 15 15 PHE HE1 H 1 8.158 0.005 . . . . . A 10 PHE HE# . 19638 1 82 . 1 1 15 15 PHE HE2 H 1 8.158 0.005 . . . . . A 10 PHE HE# . 19638 1 83 . 1 1 15 15 PHE HZ H 1 8.507 0.008 . . . . . A 10 PHE HZ . 19638 1 84 . 1 1 16 16 LYS H H 1 8.365 0.008 . . . . . A 11 LYS H . 19638 1 85 . 1 1 16 16 LYS HA H 1 4.223 0.05 . . . . . A 11 LYS HA . 19638 1 86 . 1 1 16 16 LYS HB2 H 1 2.164 0.001 . . . . . A 11 LYS HB2 . 19638 1 87 . 1 1 16 16 LYS HB3 H 1 1.812 0.005 . . . . . A 11 LYS HB3 . 19638 1 88 . 1 1 16 16 LYS HG2 H 1 1.383 0 . . . . . A 11 LYS HG# . 19638 1 89 . 1 1 16 16 LYS HG3 H 1 1.383 0 . . . . . A 11 LYS HG# . 19638 1 90 . 1 1 16 16 LYS HE2 H 1 2.864 0.006 . . . . . A 11 LYS HE# . 19638 1 91 . 1 1 16 16 LYS HE3 H 1 2.864 0.006 . . . . . A 11 LYS HE# . 19638 1 92 . 1 1 17 17 THR H H 1 7.959 0.007 . . . . . A 12 THR H . 19638 1 93 . 1 1 17 17 THR HA H 1 4.361 0 . . . . . A 12 THR HA . 19638 1 94 . 1 1 17 17 THR HB H 1 4.181 0.002 . . . . . A 12 THR HB . 19638 1 95 . 1 1 17 17 THR HG21 H 1 1.33 0.003 . . . . . A 12 THR HG2# . 19638 1 96 . 1 1 17 17 THR HG22 H 1 1.33 0.003 . . . . . A 12 THR HG2# . 19638 1 97 . 1 1 17 17 THR HG23 H 1 1.33 0.003 . . . . . A 12 THR HG2# . 19638 1 98 . 1 1 18 18 ARG H H 1 8.338 0.005 . . . . . A 13 ARG H . 19638 1 99 . 1 1 18 18 ARG HA H 1 4.586 0.004 . . . . . A 13 ARG HA . 19638 1 100 . 1 1 18 18 ARG HB2 H 1 1.418 0.003 . . . . . A 13 ARG HB2 . 19638 1 101 . 1 1 18 18 ARG HB3 H 1 1.043 0.001 . . . . . A 13 ARG HB3 . 19638 1 102 . 1 1 18 18 ARG HG2 H 1 1.248 0.002 . . . . . A 13 ARG HG2 . 19638 1 103 . 1 1 18 18 ARG HG3 H 1 1.08 0 . . . . . A 13 ARG HG3 . 19638 1 104 . 1 1 18 18 ARG HD2 H 1 2.655 0 . . . . . A 13 ARG HD# . 19638 1 105 . 1 1 18 18 ARG HD3 H 1 2.655 0 . . . . . A 13 ARG HD# . 19638 1 106 . 1 1 19 19 CYS H H 1 8.047 0.007 . . . . . A 14 CYS H . 19638 1 107 . 1 1 19 19 CYS HA H 1 0.914 0.006 . . . . . A 14 CYS HA . 19638 1 108 . 1 1 19 19 CYS HB2 H 1 2.822 0.007 . . . . . A 14 CYS HB2 . 19638 1 109 . 1 1 19 19 CYS HB3 H 1 2.572 0.003 . . . . . A 14 CYS HB3 . 19638 1 110 . 1 1 20 20 LEU H H 1 8.07 0.009 . . . . . A 15 LEU H . 19638 1 111 . 1 1 20 20 LEU HA H 1 6.118 0.01 . . . . . A 15 LEU HA . 19638 1 112 . 1 1 20 20 LEU HB2 H 1 2.625 0.002 . . . . . A 15 LEU HB2 . 19638 1 113 . 1 1 20 20 LEU HB3 H 1 2.146 0.001 . . . . . A 15 LEU HB3 . 19638 1 114 . 1 1 20 20 LEU HG H 1 2.529 0.002 . . . . . A 15 LEU HG . 19638 1 115 . 1 1 20 20 LEU HD11 H 1 1.445 0 . . . . . A 15 LEU HD1# . 19638 1 116 . 1 1 20 20 LEU HD12 H 1 1.445 0 . . . . . A 15 LEU HD1# . 19638 1 117 . 1 1 20 20 LEU HD13 H 1 1.445 0 . . . . . A 15 LEU HD1# . 19638 1 118 . 1 1 20 20 LEU HD21 H 1 2.025 0.003 . . . . . A 15 LEU HD2# . 19638 1 119 . 1 1 20 20 LEU HD22 H 1 2.025 0.003 . . . . . A 15 LEU HD2# . 19638 1 120 . 1 1 20 20 LEU HD23 H 1 2.025 0.003 . . . . . A 15 LEU HD2# . 19638 1 121 . 1 1 21 21 GLN H H 1 10.022 0.003 . . . . . A 16 GLN H . 19638 1 122 . 1 1 21 21 GLN HA H 1 4.658 0.005 . . . . . A 16 GLN HA . 19638 1 123 . 1 1 21 21 GLN HB2 H 1 2.615 0.004 . . . . . A 16 GLN HB2 . 19638 1 124 . 1 1 21 21 GLN HB3 H 1 2.371 0.008 . . . . . A 16 GLN HB3 . 19638 1 125 . 1 1 21 21 GLN HG2 H 1 2.942 0.005 . . . . . A 16 GLN HG2 . 19638 1 126 . 1 1 21 21 GLN HG3 H 1 2.786 0.005 . . . . . A 16 GLN HG3 . 19638 1 127 . 1 1 21 21 GLN HE21 H 1 6.903 0.001 . . . . . A 16 GLN HE21 . 19638 1 128 . 1 1 21 21 GLN HE22 H 1 7.597 0.004 . . . . . A 16 GLN HE22 . 19638 1 129 . 1 1 22 22 CYS H H 1 9.73 0.007 . . . . . A 17 CYS H . 19638 1 130 . 1 1 22 22 CYS HA H 1 6.188 0.034 . . . . . A 17 CYS HA . 19638 1 131 . 1 1 22 22 CYS HB2 H 1 2.366 0.005 . . . . . A 17 CYS HB2 . 19638 1 132 . 1 1 22 22 CYS HB3 H 1 2.313 0.003 . . . . . A 17 CYS HB3 . 19638 1 133 . 1 1 23 23 HIS H H 1 11.098 0.003 . . . . . A 18 HIS H . 19638 1 134 . 1 1 23 23 HIS HA H 1 8.844 0.01 . . . . . A 18 HIS HA . 19638 1 135 . 1 1 23 23 HIS HB2 H 1 15.552 0.005 . . . . . A 18 HIS HB2 . 19638 1 136 . 1 1 23 23 HIS HB3 H 1 8.365 0.003 . . . . . A 18 HIS HB3 . 19638 1 137 . 1 1 23 23 HIS HD1 H 1 10.107 0 . . . . . A 18 HIS HD1 . 19638 1 138 . 1 1 24 24 THR H H 1 10.18 0.012 . . . . . A 19 THR H . 19638 1 139 . 1 1 24 24 THR HA H 1 6.298 0.011 . . . . . A 19 THR HA . 19638 1 140 . 1 1 24 24 THR HB H 1 5.457 0.009 . . . . . A 19 THR HB . 19638 1 141 . 1 1 24 24 THR HG21 H 1 2.174 0.011 . . . . . A 19 THR HG2# . 19638 1 142 . 1 1 24 24 THR HG22 H 1 2.174 0.011 . . . . . A 19 THR HG2# . 19638 1 143 . 1 1 24 24 THR HG23 H 1 2.174 0.011 . . . . . A 19 THR HG2# . 19638 1 144 . 1 1 25 25 VAL H H 1 8.927 0.011 . . . . . A 20 VAL H . 19638 1 145 . 1 1 25 25 VAL HA H 1 5.004 0.004 . . . . . A 20 VAL HA . 19638 1 146 . 1 1 25 25 VAL HB H 1 2.11 0.002 . . . . . A 20 VAL HB . 19638 1 147 . 1 1 25 25 VAL HG11 H 1 0.946 0.002 . . . . . A 20 VAL HG# . 19638 1 148 . 1 1 25 25 VAL HG12 H 1 0.946 0.002 . . . . . A 20 VAL HG# . 19638 1 149 . 1 1 25 25 VAL HG13 H 1 0.946 0.002 . . . . . A 20 VAL HG# . 19638 1 150 . 1 1 25 25 VAL HG21 H 1 0.946 0.002 . . . . . A 20 VAL HG# . 19638 1 151 . 1 1 25 25 VAL HG22 H 1 0.946 0.002 . . . . . A 20 VAL HG# . 19638 1 152 . 1 1 25 25 VAL HG23 H 1 0.946 0.002 . . . . . A 20 VAL HG# . 19638 1 153 . 1 1 26 26 GLU H H 1 9.46 0.007 . . . . . A 21 GLU H . 19638 1 154 . 1 1 26 26 GLU HA H 1 4.619 0.007 . . . . . A 21 GLU HA . 19638 1 155 . 1 1 26 26 GLU HB2 H 1 2.171 0.005 . . . . . A 21 GLU HB2 . 19638 1 156 . 1 1 26 26 GLU HB3 H 1 2.088 0.003 . . . . . A 21 GLU HB3 . 19638 1 157 . 1 1 27 27 LYS H H 1 9.064 0.001 . . . . . A 22 LYS H . 19638 1 158 . 1 1 27 27 LYS HA H 1 3.626 0 . . . . . A 22 LYS HA . 19638 1 159 . 1 1 28 28 GLY H H 1 9.543 0.001 . . . . . A 23 GLY H . 19638 1 160 . 1 1 28 28 GLY HA2 H 1 4.045 0.004 . . . . . A 23 GLY HA2 . 19638 1 161 . 1 1 28 28 GLY HA3 H 1 3.724 0.001 . . . . . A 23 GLY HA3 . 19638 1 162 . 1 1 29 29 GLY H H 1 8.296 0.002 . . . . . A 24 GLY H . 19638 1 163 . 1 1 29 29 GLY HA2 H 1 4.416 0 . . . . . A 24 GLY HA2 . 19638 1 164 . 1 1 29 29 GLY HA3 H 1 3.691 0 . . . . . A 24 GLY HA3 . 19638 1 165 . 1 1 30 30 PRO HA H 1 4.497 0 . . . . . A 25 PRO HA . 19638 1 166 . 1 1 30 30 PRO HG2 H 1 2.073 0 . . . . . A 25 PRO HG2 . 19638 1 167 . 1 1 30 30 PRO HG3 H 1 1.973 0 . . . . . A 25 PRO HG3 . 19638 1 168 . 1 1 30 30 PRO HD2 H 1 3.792 0.01 . . . . . A 25 PRO HD2 . 19638 1 169 . 1 1 30 30 PRO HD3 H 1 3.655 0 . . . . . A 25 PRO HD3 . 19638 1 170 . 1 1 31 31 HIS H H 1 8.931 0.002 . . . . . A 26 HIS H . 19638 1 171 . 1 1 31 31 HIS HA H 1 5.275 0.008 . . . . . A 26 HIS HA . 19638 1 172 . 1 1 31 31 HIS HB2 H 1 3.113 0.003 . . . . . A 26 HIS HB2 . 19638 1 173 . 1 1 31 31 HIS HB3 H 1 2.962 0.06 . . . . . A 26 HIS HB3 . 19638 1 174 . 1 1 31 31 HIS HD2 H 1 6.97 0.001 . . . . . A 26 HIS HD2 . 19638 1 175 . 1 1 31 31 HIS HE1 H 1 7.805 0.007 . . . . . A 26 HIS HE1 . 19638 1 176 . 1 1 32 32 LYS H H 1 8.362 0.004 . . . . . A 27 LYS H . 19638 1 177 . 1 1 32 32 LYS HA H 1 4.67 0 . . . . . A 27 LYS HA . 19638 1 178 . 1 1 32 32 LYS HB2 H 1 2.536 0.002 . . . . . A 27 LYS HB2 . 19638 1 179 . 1 1 32 32 LYS HB3 H 1 1.805 0.002 . . . . . A 27 LYS HB3 . 19638 1 180 . 1 1 33 33 VAL H H 1 7.72 0.002 . . . . . A 28 VAL H . 19638 1 181 . 1 1 33 33 VAL HA H 1 3.136 0.011 . . . . . A 28 VAL HA . 19638 1 182 . 1 1 33 33 VAL HB H 1 1.298 0.005 . . . . . A 28 VAL HB . 19638 1 183 . 1 1 33 33 VAL HG11 H 1 -0.065 0.008 . . . . . A 28 VAL HG1# . 19638 1 184 . 1 1 33 33 VAL HG12 H 1 -0.065 0.008 . . . . . A 28 VAL HG1# . 19638 1 185 . 1 1 33 33 VAL HG13 H 1 -0.065 0.008 . . . . . A 28 VAL HG1# . 19638 1 186 . 1 1 33 33 VAL HG21 H 1 0.761 0.001 . . . . . A 28 VAL HG2# . 19638 1 187 . 1 1 33 33 VAL HG22 H 1 0.761 0.001 . . . . . A 28 VAL HG2# . 19638 1 188 . 1 1 33 33 VAL HG23 H 1 0.761 0.001 . . . . . A 28 VAL HG2# . 19638 1 189 . 1 1 34 34 GLY H H 1 7.705 0.006 . . . . . A 29 GLY H . 19638 1 190 . 1 1 34 34 GLY HA2 H 1 -0.494 0.014 . . . . . A 29 GLY HA2 . 19638 1 191 . 1 1 34 34 GLY HA3 H 1 -3.07 0.012 . . . . . A 29 GLY HA3 . 19638 1 192 . 1 1 35 35 PRO HA H 1 4.118 0.006 . . . . . A 30 PRO HA . 19638 1 193 . 1 1 35 35 PRO HB2 H 1 1.749 0.011 . . . . . A 30 PRO HB2 . 19638 1 194 . 1 1 35 35 PRO HB3 H 1 0.129 0.005 . . . . . A 30 PRO HB3 . 19638 1 195 . 1 1 35 35 PRO HG2 H 1 -0.71 0.009 . . . . . A 30 PRO HG2 . 19638 1 196 . 1 1 35 35 PRO HG3 H 1 0.013 0.008 . . . . . A 30 PRO HG3 . 19638 1 197 . 1 1 35 35 PRO HD3 H 1 -1.613 0 . . . . . A 30 PRO HD3 . 19638 1 198 . 1 1 36 36 ASN H H 1 11.993 0.003 . . . . . A 31 ASN H . 19638 1 199 . 1 1 36 36 ASN HA H 1 5.917 0.009 . . . . . A 31 ASN HA . 19638 1 200 . 1 1 36 36 ASN HB2 H 1 3.007 0.007 . . . . . A 31 ASN HB2 . 19638 1 201 . 1 1 36 36 ASN HB3 H 1 2.627 0.003 . . . . . A 31 ASN HB3 . 19638 1 202 . 1 1 36 36 ASN HD21 H 1 8.136 0.007 . . . . . A 31 ASN HD21 . 19638 1 203 . 1 1 37 37 LEU H H 1 9.445 0.009 . . . . . A 32 LEU H . 19638 1 204 . 1 1 37 37 LEU HA H 1 4.46 0.002 . . . . . A 32 LEU HA . 19638 1 205 . 1 1 37 37 LEU HB2 H 1 2.541 0.003 . . . . . A 32 LEU HB2 . 19638 1 206 . 1 1 37 37 LEU HB3 H 1 2.071 0.005 . . . . . A 32 LEU HB3 . 19638 1 207 . 1 1 37 37 LEU HG H 1 1.645 0.001 . . . . . A 32 LEU HG . 19638 1 208 . 1 1 37 37 LEU HD11 H 1 0.618 0.004 . . . . . A 32 LEU HD1# . 19638 1 209 . 1 1 37 37 LEU HD12 H 1 0.618 0.004 . . . . . A 32 LEU HD1# . 19638 1 210 . 1 1 37 37 LEU HD13 H 1 0.618 0.004 . . . . . A 32 LEU HD1# . 19638 1 211 . 1 1 37 37 LEU HD21 H 1 1.082 0.007 . . . . . A 32 LEU HD2# . 19638 1 212 . 1 1 37 37 LEU HD22 H 1 1.082 0.007 . . . . . A 32 LEU HD2# . 19638 1 213 . 1 1 37 37 LEU HD23 H 1 1.082 0.007 . . . . . A 32 LEU HD2# . 19638 1 214 . 1 1 38 38 HIS H H 1 8.051 0.008 . . . . . A 33 HIS H . 19638 1 215 . 1 1 38 38 HIS HA H 1 4.106 0.005 . . . . . A 33 HIS HA . 19638 1 216 . 1 1 38 38 HIS HB2 H 1 3.329 0.003 . . . . . A 33 HIS HB2 . 19638 1 217 . 1 1 38 38 HIS HB3 H 1 3.23 0.007 . . . . . A 33 HIS HB3 . 19638 1 218 . 1 1 38 38 HIS HD2 H 1 6.248 0 . . . . . A 33 HIS HD2 . 19638 1 219 . 1 1 38 38 HIS HE1 H 1 6.929 0 . . . . . A 33 HIS HE1 . 19638 1 220 . 1 1 39 39 GLY H H 1 9.066 0.006 . . . . . A 34 GLY H . 19638 1 221 . 1 1 39 39 GLY HA2 H 1 3.767 0 . . . . . A 34 GLY HA2 . 19638 1 222 . 1 1 39 39 GLY HA3 H 1 3.676 0.002 . . . . . A 34 GLY HA3 . 19638 1 223 . 1 1 40 40 ILE H H 1 7.068 0.01 . . . . . A 35 ILE H . 19638 1 224 . 1 1 40 40 ILE HA H 1 3.561 0.006 . . . . . A 35 ILE HA . 19638 1 225 . 1 1 40 40 ILE HB H 1 1.467 0.002 . . . . . A 35 ILE HB . 19638 1 226 . 1 1 40 40 ILE HG12 H 1 1.025 0.001 . . . . . A 35 ILE HG12 . 19638 1 227 . 1 1 40 40 ILE HG13 H 1 0.492 0.001 . . . . . A 35 ILE HG13 . 19638 1 228 . 1 1 40 40 ILE HG21 H 1 -0.119 0.003 . . . . . A 35 ILE HG2# . 19638 1 229 . 1 1 40 40 ILE HG22 H 1 -0.119 0.003 . . . . . A 35 ILE HG2# . 19638 1 230 . 1 1 40 40 ILE HG23 H 1 -0.119 0.003 . . . . . A 35 ILE HG2# . 19638 1 231 . 1 1 40 40 ILE HD11 H 1 0.217 0.009 . . . . . A 35 ILE HD1# . 19638 1 232 . 1 1 40 40 ILE HD12 H 1 0.217 0.009 . . . . . A 35 ILE HD1# . 19638 1 233 . 1 1 40 40 ILE HD13 H 1 0.217 0.009 . . . . . A 35 ILE HD1# . 19638 1 234 . 1 1 41 41 PHE H H 1 7.901 0.005 . . . . . A 36 PHE H . 19638 1 235 . 1 1 41 41 PHE HA H 1 3.912 0.004 . . . . . A 36 PHE HA . 19638 1 236 . 1 1 41 41 PHE HB2 H 1 2.834 0.008 . . . . . A 36 PHE HB2 . 19638 1 237 . 1 1 41 41 PHE HB3 H 1 2.717 0.003 . . . . . A 36 PHE HB3 . 19638 1 238 . 1 1 41 41 PHE HD1 H 1 6.931 0.008 . . . . . A 36 PHE HD# . 19638 1 239 . 1 1 41 41 PHE HD2 H 1 6.931 0.008 . . . . . A 36 PHE HD# . 19638 1 240 . 1 1 41 41 PHE HE1 H 1 6.359 0.003 . . . . . A 36 PHE HE# . 19638 1 241 . 1 1 41 41 PHE HE2 H 1 6.359 0.003 . . . . . A 36 PHE HE# . 19638 1 242 . 1 1 41 41 PHE HZ H 1 6.36 0.002 . . . . . A 36 PHE HZ . 19638 1 243 . 1 1 42 42 GLY H H 1 8.766 0.001 . . . . . A 37 GLY H . 19638 1 244 . 1 1 42 42 GLY HA2 H 1 4.175 0.002 . . . . . A 37 GLY HA2 . 19638 1 245 . 1 1 42 42 GLY HA3 H 1 3.557 0.005 . . . . . A 37 GLY HA3 . 19638 1 246 . 1 1 43 43 ARG H H 1 7.962 0.009 . . . . . A 38 ARG H . 19638 1 247 . 1 1 43 43 ARG HA H 1 4.615 0.003 . . . . . A 38 ARG HA . 19638 1 248 . 1 1 43 43 ARG HB2 H 1 1.786 0.005 . . . . . A 38 ARG HB# . 19638 1 249 . 1 1 43 43 ARG HB3 H 1 1.786 0.005 . . . . . A 38 ARG HB# . 19638 1 250 . 1 1 43 43 ARG HG2 H 1 1.962 0.004 . . . . . A 38 ARG HG# . 19638 1 251 . 1 1 43 43 ARG HG3 H 1 1.962 0.004 . . . . . A 38 ARG HG# . 19638 1 252 . 1 1 43 43 ARG HD2 H 1 3.208 0.004 . . . . . A 38 ARG HD# . 19638 1 253 . 1 1 43 43 ARG HD3 H 1 3.208 0.004 . . . . . A 38 ARG HD# . 19638 1 254 . 1 1 44 44 HIS H H 1 8.064 0.005 . . . . . A 39 HIS H . 19638 1 255 . 1 1 44 44 HIS HA H 1 5.062 0.011 . . . . . A 39 HIS HA . 19638 1 256 . 1 1 44 44 HIS HB2 H 1 2.932 0.004 . . . . . A 39 HIS HB2 . 19638 1 257 . 1 1 44 44 HIS HB3 H 1 2.788 0.009 . . . . . A 39 HIS HB3 . 19638 1 258 . 1 1 44 44 HIS HD2 H 1 6.712 0.009 . . . . . A 39 HIS HD2 . 19638 1 259 . 1 1 44 44 HIS HE1 H 1 8.236 0.004 . . . . . A 39 HIS HE1 . 19638 1 260 . 1 1 45 45 SER H H 1 8.588 0.009 . . . . . A 40 SER H . 19638 1 261 . 1 1 45 45 SER HA H 1 4.601 0.006 . . . . . A 40 SER HA . 19638 1 262 . 1 1 45 45 SER HB2 H 1 4.117 0.02 . . . . . A 40 SER HB2 . 19638 1 263 . 1 1 45 45 SER HB3 H 1 3.762 0.007 . . . . . A 40 SER HB3 . 19638 1 264 . 1 1 46 46 GLY H H 1 8.93 0.004 . . . . . A 41 GLY H . 19638 1 265 . 1 1 46 46 GLY HA2 H 1 3.061 0.009 . . . . . A 41 GLY HA2 . 19638 1 266 . 1 1 46 46 GLY HA3 H 1 1.111 0.005 . . . . . A 41 GLY HA3 . 19638 1 267 . 1 1 47 47 GLN H H 1 7.865 0.005 . . . . . A 42 GLN H . 19638 1 268 . 1 1 47 47 GLN HB2 H 1 2.437 0 . . . . . A 42 GLN HB2 . 19638 1 269 . 1 1 47 47 GLN HB3 H 1 1.677 0.009 . . . . . A 42 GLN HB3 . 19638 1 270 . 1 1 47 47 GLN HG2 H 1 2.193 0 . . . . . A 42 GLN HG2 . 19638 1 271 . 1 1 47 47 GLN HG3 H 1 2.111 0 . . . . . A 42 GLN HG3 . 19638 1 272 . 1 1 47 47 GLN HE21 H 1 6.765 0 . . . . . A 42 GLN HE21 . 19638 1 273 . 1 1 48 48 ALA H H 1 8.062 0.006 . . . . . A 43 ALA H . 19638 1 274 . 1 1 48 48 ALA HA H 1 4.336 0.006 . . . . . A 43 ALA HA . 19638 1 275 . 1 1 48 48 ALA HB1 H 1 1.559 0.003 . . . . . A 43 ALA HB# . 19638 1 276 . 1 1 48 48 ALA HB2 H 1 1.559 0.003 . . . . . A 43 ALA HB# . 19638 1 277 . 1 1 48 48 ALA HB3 H 1 1.559 0.003 . . . . . A 43 ALA HB# . 19638 1 278 . 1 1 49 49 GLU H H 1 8.924 0.002 . . . . . A 44 GLU H . 19638 1 279 . 1 1 49 49 GLU HA H 1 4.175 0 . . . . . A 44 GLU HA . 19638 1 280 . 1 1 49 49 GLU HB2 H 1 2.345 0.002 . . . . . A 44 GLU HB2 . 19638 1 281 . 1 1 49 49 GLU HB3 H 1 2.117 0.001 . . . . . A 44 GLU HB3 . 19638 1 282 . 1 1 49 49 GLU HG2 H 1 2.42 0.001 . . . . . A 44 GLU HG2 . 19638 1 283 . 1 1 49 49 GLU HG3 H 1 2.42 0.001 . . . . . A 44 GLU HG3 . 19638 1 284 . 1 1 50 50 GLY HA2 H 1 4.29 0.003 . . . . . . 45 GLY HA2 . 19638 1 285 . 1 1 51 51 TYR H H 1 7.033 0.003 . . . . . A 46 TYR H . 19638 1 286 . 1 1 51 51 TYR HA H 1 3.845 0.005 . . . . . A 46 TYR HA . 19638 1 287 . 1 1 51 51 TYR HB2 H 1 1.526 0.009 . . . . . A 46 TYR HB2 . 19638 1 288 . 1 1 51 51 TYR HB3 H 1 0.692 0.009 . . . . . A 46 TYR HB3 . 19638 1 289 . 1 1 51 51 TYR HD1 H 1 6.248 0.001 . . . . . A 46 TYR HD1 . 19638 1 290 . 1 1 51 51 TYR HE1 H 1 3.686 0.001 . . . . . A 46 TYR HE1 . 19638 1 291 . 1 1 51 51 TYR HE2 H 1 5.115 0.004 . . . . . A 46 TYR HE2 . 19638 1 292 . 1 1 52 52 SER HA H 1 4.283 0 . . . . . A 47 SER HA . 19638 1 293 . 1 1 52 52 SER HB2 H 1 3.161 0 . . . . . A 47 SER HB2 . 19638 1 294 . 1 1 52 52 SER HB3 H 1 3 0 . . . . . A 47 SER HB3 . 19638 1 295 . 1 1 53 53 TYR H H 1 7.905 0.014 . . . . . A 48 TYR H . 19638 1 296 . 1 1 53 53 TYR HA H 1 4.242 0.001 . . . . . A 48 TYR HA . 19638 1 297 . 1 1 53 53 TYR HB2 H 1 3.343 0.007 . . . . . A 48 TYR HB2 . 19638 1 298 . 1 1 53 53 TYR HB3 H 1 2.532 0.003 . . . . . A 48 TYR HB3 . 19638 1 299 . 1 1 53 53 TYR HD1 H 1 6.988 0.004 . . . . . A 48 TYR HD# . 19638 1 300 . 1 1 53 53 TYR HD2 H 1 6.988 0.004 . . . . . A 48 TYR HD# . 19638 1 301 . 1 1 53 53 TYR HE1 H 1 8.299 0.001 . . . . . A 48 TYR HE# . 19638 1 302 . 1 1 53 53 TYR HE2 H 1 8.299 0.001 . . . . . A 48 TYR HE# . 19638 1 303 . 1 1 54 54 THR H H 1 9.712 0.007 . . . . . A 49 THR H . 19638 1 304 . 1 1 54 54 THR HA H 1 4.124 0.001 . . . . . A 49 THR HA . 19638 1 305 . 1 1 54 54 THR HB H 1 4.6 0.004 . . . . . A 49 THR HB . 19638 1 306 . 1 1 54 54 THR HG21 H 1 1.417 0.009 . . . . . A 49 THR HG2# . 19638 1 307 . 1 1 54 54 THR HG22 H 1 1.417 0.009 . . . . . A 49 THR HG2# . 19638 1 308 . 1 1 54 54 THR HG23 H 1 1.417 0.009 . . . . . A 49 THR HG2# . 19638 1 309 . 1 1 55 55 ASP H H 1 8.682 0.007 . . . . . A 50 ASP H . 19638 1 310 . 1 1 55 55 ASP HA H 1 4.261 0.007 . . . . . A 50 ASP HA . 19638 1 311 . 1 1 55 55 ASP HB2 H 1 2.639 0.005 . . . . . A 50 ASP HB2 . 19638 1 312 . 1 1 55 55 ASP HB3 H 1 2.578 0.001 . . . . . A 50 ASP HB3 . 19638 1 313 . 1 1 56 56 ALA H H 1 7.802 0.006 . . . . . A 51 ALA H . 19638 1 314 . 1 1 56 56 ALA HA H 1 4.182 0.002 . . . . . A 51 ALA HA . 19638 1 315 . 1 1 56 56 ALA HB1 H 1 1.553 0.005 . . . . . A 51 ALA HB# . 19638 1 316 . 1 1 56 56 ALA HB2 H 1 1.553 0.005 . . . . . A 51 ALA HB# . 19638 1 317 . 1 1 56 56 ALA HB3 H 1 1.553 0.005 . . . . . A 51 ALA HB# . 19638 1 318 . 1 1 57 57 ASN H H 1 8.422 0.008 . . . . . A 52 ASN H . 19638 1 319 . 1 1 57 57 ASN HA H 1 4.687 0.007 . . . . . A 52 ASN HA . 19638 1 320 . 1 1 57 57 ASN HB2 H 1 3.292 0.005 . . . . . A 52 ASN HB2 . 19638 1 321 . 1 1 57 57 ASN HB3 H 1 3.077 0.006 . . . . . A 52 ASN HB3 . 19638 1 322 . 1 1 57 57 ASN HD21 H 1 7.146 0.007 . . . . . A 52 ASN HD21 . 19638 1 323 . 1 1 57 57 ASN HD22 H 1 7.771 0.005 . . . . . A 52 ASN HD22 . 19638 1 324 . 1 1 58 58 ILE H H 1 7.686 0.006 . . . . . A 53 ILE H . 19638 1 325 . 1 1 58 58 ILE HA H 1 3.68 0.007 . . . . . A 53 ILE HA . 19638 1 326 . 1 1 58 58 ILE HB H 1 1.909 0.001 . . . . . A 53 ILE HB . 19638 1 327 . 1 1 58 58 ILE HG12 H 1 1.643 0.005 . . . . . A 53 ILE HG12 . 19638 1 328 . 1 1 58 58 ILE HG13 H 1 1.11 0.005 . . . . . A 53 ILE HG13 . 19638 1 329 . 1 1 58 58 ILE HG21 H 1 0.879 0.001 . . . . . A 53 ILE HG2# . 19638 1 330 . 1 1 58 58 ILE HG22 H 1 0.879 0.001 . . . . . A 53 ILE HG2# . 19638 1 331 . 1 1 58 58 ILE HG23 H 1 0.879 0.001 . . . . . A 53 ILE HG2# . 19638 1 332 . 1 1 58 58 ILE HD11 H 1 0.892 0.006 . . . . . A 53 ILE HD1# . 19638 1 333 . 1 1 58 58 ILE HD12 H 1 0.892 0.006 . . . . . A 53 ILE HD1# . 19638 1 334 . 1 1 58 58 ILE HD13 H 1 0.892 0.006 . . . . . A 53 ILE HD1# . 19638 1 335 . 1 1 59 59 LYS H H 1 9.101 0.003 . . . . . A 54 LYS H . 19638 1 336 . 1 1 59 59 LYS HA H 1 3.929 0.002 . . . . . A 54 LYS HA . 19638 1 337 . 1 1 59 59 LYS HB2 H 1 1.86 0.003 . . . . . A 54 LYS HB2 . 19638 1 338 . 1 1 59 59 LYS HB3 H 1 1.627 0.004 . . . . . A 54 LYS HB3 . 19638 1 339 . 1 1 59 59 LYS HG2 H 1 1.479 0 . . . . . A 54 LYS HG2 . 19638 1 340 . 1 1 59 59 LYS HG3 H 1 1.333 0 . . . . . A 54 LYS HG3 . 19638 1 341 . 1 1 59 59 LYS HD2 H 1 1.556 0 . . . . . A 54 LYS HD# . 19638 1 342 . 1 1 59 59 LYS HD3 H 1 1.556 0 . . . . . A 54 LYS HD# . 19638 1 343 . 1 1 60 60 LYS H H 1 7.355 0.012 . . . . . A 55 LYS H . 19638 1 344 . 1 1 60 60 LYS HA H 1 4.036 0.008 . . . . . A 55 LYS HA . 19638 1 345 . 1 1 60 60 LYS HB2 H 1 1.99 0 . . . . . A 55 LYS HB2 . 19638 1 346 . 1 1 60 60 LYS HB3 H 1 1.895 0.005 . . . . . A 55 LYS HB3 . 19638 1 347 . 1 1 60 60 LYS HG2 H 1 1.218 0.007 . . . . . A 55 LYS HG# . 19638 1 348 . 1 1 60 60 LYS HG3 H 1 1.218 0.007 . . . . . A 55 LYS HG# . 19638 1 349 . 1 1 61 61 ASN H H 1 7.506 0.004 . . . . . A 56 ASN H . 19638 1 350 . 1 1 61 61 ASN HA H 1 4.325 0.008 . . . . . A 56 ASN HA . 19638 1 351 . 1 1 61 61 ASN HB2 H 1 3.027 0.012 . . . . . A 56 ASN HB2 . 19638 1 352 . 1 1 61 61 ASN HB3 H 1 2.29 0.002 . . . . . A 56 ASN HB3 . 19638 1 353 . 1 1 61 61 ASN HD21 H 1 6.499 0 . . . . . A 56 ASN HD21 . 19638 1 354 . 1 1 61 61 ASN HD22 H 1 7.664 0.007 . . . . . A 56 ASN HD22 . 19638 1 355 . 1 1 62 62 VAL H H 1 7.341 0.005 . . . . . A 57 VAL H . 19638 1 356 . 1 1 62 62 VAL HA H 1 4.191 0.016 . . . . . A 57 VAL HA . 19638 1 357 . 1 1 62 62 VAL HB H 1 1.341 0 . . . . . A 57 VAL HB . 19638 1 358 . 1 1 62 62 VAL HG11 H 1 0.159 0.011 . . . . . A 57 VAL HG1# . 19638 1 359 . 1 1 62 62 VAL HG12 H 1 0.159 0.011 . . . . . A 57 VAL HG1# . 19638 1 360 . 1 1 62 62 VAL HG13 H 1 0.159 0.011 . . . . . A 57 VAL HG1# . 19638 1 361 . 1 1 62 62 VAL HG21 H 1 0.364 0.003 . . . . . A 57 VAL HG2# . 19638 1 362 . 1 1 62 62 VAL HG22 H 1 0.364 0.003 . . . . . A 57 VAL HG2# . 19638 1 363 . 1 1 62 62 VAL HG23 H 1 0.364 0.003 . . . . . A 57 VAL HG2# . 19638 1 364 . 1 1 63 63 LEU H H 1 8.22 0.008 . . . . . A 58 LEU H . 19638 1 365 . 1 1 63 63 LEU HA H 1 3.798 0.004 . . . . . A 58 LEU HA . 19638 1 366 . 1 1 63 63 LEU HB2 H 1 1.49 0.007 . . . . . A 58 LEU HB2 . 19638 1 367 . 1 1 63 63 LEU HB3 H 1 0.903 0.002 . . . . . A 58 LEU HB3 . 19638 1 368 . 1 1 63 63 LEU HG H 1 0.974 0.005 . . . . . A 58 LEU HG . 19638 1 369 . 1 1 63 63 LEU HD11 H 1 0.38 0.008 . . . . . A 58 LEU HD1# . 19638 1 370 . 1 1 63 63 LEU HD12 H 1 0.38 0.008 . . . . . A 58 LEU HD1# . 19638 1 371 . 1 1 63 63 LEU HD13 H 1 0.38 0.008 . . . . . A 58 LEU HD1# . 19638 1 372 . 1 1 63 63 LEU HD21 H 1 0.555 0.003 . . . . . A 58 LEU HD2# . 19638 1 373 . 1 1 63 63 LEU HD22 H 1 0.555 0.003 . . . . . A 58 LEU HD2# . 19638 1 374 . 1 1 63 63 LEU HD23 H 1 0.555 0.003 . . . . . A 58 LEU HD2# . 19638 1 375 . 1 1 64 64 TRP H H 1 7.973 0.009 . . . . . A 59 TRP H . 19638 1 376 . 1 1 64 64 TRP HA H 1 5.115 0.006 . . . . . A 59 TRP HA . 19638 1 377 . 1 1 64 64 TRP HB2 H 1 3.562 0.004 . . . . . A 59 TRP HB2 . 19638 1 378 . 1 1 64 64 TRP HB3 H 1 2.242 0.009 . . . . . A 59 TRP HB3 . 19638 1 379 . 1 1 64 64 TRP HD1 H 1 6.797 0.015 . . . . . A 59 TRP HD1 . 19638 1 380 . 1 1 64 64 TRP HE1 H 1 8.931 0.002 . . . . . A 59 TRP HE1 . 19638 1 381 . 1 1 64 64 TRP HE3 H 1 7.521 0.008 . . . . . A 59 TRP HE3 . 19638 1 382 . 1 1 64 64 TRP HZ2 H 1 6.455 0.014 . . . . . A 59 TRP HZ2 . 19638 1 383 . 1 1 64 64 TRP HZ3 H 1 7.542 0.009 . . . . . A 59 TRP HZ3 . 19638 1 384 . 1 1 64 64 TRP HH2 H 1 6.38 0.014 . . . . . A 59 TRP HH2 . 19638 1 385 . 1 1 65 65 ASP H H 1 10.093 0.009 . . . . . A 60 ASP H . 19638 1 386 . 1 1 65 65 ASP HA H 1 4.737 0 . . . . . A 60 ASP HA . 19638 1 387 . 1 1 65 65 ASP HB2 H 1 2.965 0.003 . . . . . A 60 ASP HB2 . 19638 1 388 . 1 1 65 65 ASP HB3 H 1 2.695 0.003 . . . . . A 60 ASP HB3 . 19638 1 389 . 1 1 66 66 GLU H H 1 10.09 0.005 . . . . . A 61 GLU H . 19638 1 390 . 1 1 66 66 GLU HA H 1 3.338 0.007 . . . . . A 61 GLU HA . 19638 1 391 . 1 1 66 66 GLU HB2 H 1 1.287 0.007 . . . . . A 61 GLU HB2 . 19638 1 392 . 1 1 66 66 GLU HB3 H 1 1.105 0.003 . . . . . A 61 GLU HB3 . 19638 1 393 . 1 1 66 66 GLU HG2 H 1 0.831 0.003 . . . . . A 61 GLU HG# . 19638 1 394 . 1 1 66 66 GLU HG3 H 1 0.831 0.003 . . . . . A 61 GLU HG# . 19638 1 395 . 1 1 67 67 ASN H H 1 8.211 0.013 . . . . . A 62 ASN H . 19638 1 396 . 1 1 67 67 ASN HA H 1 4.456 0.006 . . . . . A 62 ASN HA . 19638 1 397 . 1 1 67 67 ASN HB2 H 1 2.884 0.01 . . . . . A 62 ASN HB2 . 19638 1 398 . 1 1 67 67 ASN HB3 H 1 2.787 0.003 . . . . . A 62 ASN HB3 . 19638 1 399 . 1 1 67 67 ASN HD21 H 1 7.138 0.001 . . . . . A 62 ASN HD21 . 19638 1 400 . 1 1 67 67 ASN HD22 H 1 7.779 0.002 . . . . . A 62 ASN HD22 . 19638 1 401 . 1 1 68 68 ASN H H 1 9.331 0.008 . . . . . A 63 ASN H . 19638 1 402 . 1 1 68 68 ASN HA H 1 4.55 0.005 . . . . . A 63 ASN HA . 19638 1 403 . 1 1 68 68 ASN HB2 H 1 3.311 0.005 . . . . . A 63 ASN HB2 . 19638 1 404 . 1 1 68 68 ASN HB3 H 1 2.893 0.006 . . . . . A 63 ASN HB3 . 19638 1 405 . 1 1 68 68 ASN HD21 H 1 6.98 0.004 . . . . . A 63 ASN HD21 . 19638 1 406 . 1 1 68 68 ASN HD22 H 1 7.227 0.007 . . . . . A 63 ASN HD22 . 19638 1 407 . 1 1 69 69 MET H H 1 8.702 0.014 . . . . . A 64 MET H . 19638 1 408 . 1 1 69 69 MET HA H 1 4.321 0.011 . . . . . A 64 MET HA . 19638 1 409 . 1 1 69 69 MET HB2 H 1 2.447 0.008 . . . . . A 64 MET HB2 . 19638 1 410 . 1 1 69 69 MET HB3 H 1 1.994 0.004 . . . . . A 64 MET HB3 . 19638 1 411 . 1 1 69 69 MET HG2 H 1 1.734 0.005 . . . . . A 64 MET HG# . 19638 1 412 . 1 1 69 69 MET HG3 H 1 1.734 0.005 . . . . . A 64 MET HG# . 19638 1 413 . 1 1 69 69 MET HE1 H 1 -0.069 0.01 . . . . . A 64 MET HE# . 19638 1 414 . 1 1 69 69 MET HE2 H 1 -0.069 0.01 . . . . . A 64 MET HE# . 19638 1 415 . 1 1 69 69 MET HE3 H 1 -0.069 0.01 . . . . . A 64 MET HE# . 19638 1 416 . 1 1 70 70 SER H H 1 7.442 0.005 . . . . . A 65 SER H . 19638 1 417 . 1 1 70 70 SER HA H 1 3.445 0.002 . . . . . A 65 SER HA . 19638 1 418 . 1 1 70 70 SER HB2 H 1 4.089 0.014 . . . . . A 65 SER HB2 . 19638 1 419 . 1 1 70 70 SER HB3 H 1 3.841 0.001 . . . . . A 65 SER HB3 . 19638 1 420 . 1 1 71 71 GLU H H 1 7.574 0.004 . . . . . A 66 GLU H . 19638 1 421 . 1 1 71 71 GLU HA H 1 3.857 0.001 . . . . . A 66 GLU HA . 19638 1 422 . 1 1 71 71 GLU HB2 H 1 1.994 0.001 . . . . . A 66 GLU HB2 . 19638 1 423 . 1 1 71 71 GLU HB3 H 1 1.857 0.001 . . . . . A 66 GLU HB3 . 19638 1 424 . 1 1 71 71 GLU HG2 H 1 2.409 0.003 . . . . . A 66 GLU HG2 . 19638 1 425 . 1 1 71 71 GLU HG3 H 1 2.188 0.002 . . . . . A 66 GLU HG3 . 19638 1 426 . 1 1 72 72 HIS H H 1 8.297 0.001 . . . . . A 67 HIS H . 19638 1 427 . 1 1 72 72 HIS HA H 1 4.279 0.004 . . . . . A 67 HIS HA . 19638 1 428 . 1 1 72 72 HIS HB2 H 1 3.177 0.002 . . . . . A 67 HIS HB2 . 19638 1 429 . 1 1 72 72 HIS HB3 H 1 3.122 0.005 . . . . . A 67 HIS HB3 . 19638 1 430 . 1 1 72 72 HIS HD1 H 1 9.026 0.009 . . . . . A 67 HIS HD1 . 19638 1 431 . 1 1 72 72 HIS HD2 H 1 6.82 0.004 . . . . . A 67 HIS HD2 . 19638 1 432 . 1 1 72 72 HIS HE1 H 1 7.996 0.006 . . . . . A 67 HIS HE1 . 19638 1 433 . 1 1 73 73 LEU H H 1 8.06 0.005 . . . . . A 68 LEU H . 19638 1 434 . 1 1 73 73 LEU HA H 1 3.356 0.004 . . . . . A 68 LEU HA . 19638 1 435 . 1 1 73 73 LEU HB2 H 1 1.051 0.007 . . . . . A 68 LEU HB2 . 19638 1 436 . 1 1 73 73 LEU HB3 H 1 0.231 0.005 . . . . . A 68 LEU HB3 . 19638 1 437 . 1 1 73 73 LEU HG H 1 0.684 0.007 . . . . . A 68 LEU HG . 19638 1 438 . 1 1 73 73 LEU HD11 H 1 -3.045 0.011 . . . . . A 68 LEU HD1# . 19638 1 439 . 1 1 73 73 LEU HD12 H 1 -3.045 0.011 . . . . . A 68 LEU HD1# . 19638 1 440 . 1 1 73 73 LEU HD13 H 1 -3.045 0.011 . . . . . A 68 LEU HD1# . 19638 1 441 . 1 1 73 73 LEU HD21 H 1 -1.021 0.006 . . . . . A 68 LEU HD2# . 19638 1 442 . 1 1 73 73 LEU HD22 H 1 -1.021 0.006 . . . . . A 68 LEU HD2# . 19638 1 443 . 1 1 73 73 LEU HD23 H 1 -1.021 0.006 . . . . . A 68 LEU HD2# . 19638 1 444 . 1 1 74 74 THR H H 1 7.327 0.004 . . . . . A 69 THR H . 19638 1 445 . 1 1 74 74 THR HA H 1 3.792 0.002 . . . . . A 69 THR HA . 19638 1 446 . 1 1 74 74 THR HG21 H 1 1.142 0.001 . . . . . A 69 THR HG2# . 19638 1 447 . 1 1 74 74 THR HG22 H 1 1.142 0.001 . . . . . A 69 THR HG2# . 19638 1 448 . 1 1 74 74 THR HG23 H 1 1.142 0.001 . . . . . A 69 THR HG2# . 19638 1 449 . 1 1 75 75 ASN H H 1 6.715 0.002 . . . . . A 70 ASN H . 19638 1 450 . 1 1 75 75 ASN HA H 1 5.027 0.001 . . . . . A 70 ASN HA . 19638 1 451 . 1 1 75 75 ASN HB2 H 1 3.257 0.02 . . . . . A 70 ASN HB2 . 19638 1 452 . 1 1 75 75 ASN HB3 H 1 3.044 0.006 . . . . . A 70 ASN HB3 . 19638 1 453 . 1 1 75 75 ASN HD21 H 1 7.009 0 . . . . . A 70 ASN HD21 . 19638 1 454 . 1 1 76 76 PRO HA H 1 5.961 0.007 . . . . . A 71 PRO HA . 19638 1 455 . 1 1 76 76 PRO HB2 H 1 5.381 0.007 . . . . . A 71 PRO HB2 . 19638 1 456 . 1 1 76 76 PRO HB3 H 1 4.997 0.004 . . . . . A 71 PRO HB3 . 19638 1 457 . 1 1 76 76 PRO HG2 H 1 4.542 0.06 . . . . . A 71 PRO HG2 . 19638 1 458 . 1 1 76 76 PRO HD2 H 1 3.923 0.011 . . . . . A 71 PRO HD2 . 19638 1 459 . 1 1 76 76 PRO HD3 H 1 2.772 0 . . . . . A 71 PRO HD3 . 19638 1 460 . 1 1 77 77 ALA H H 1 9.052 0.002 . . . . . A 72 ALA H . 19638 1 461 . 1 1 77 77 ALA HA H 1 5.125 0.002 . . . . . A 72 ALA HA . 19638 1 462 . 1 1 77 77 ALA HB1 H 1 2.112 0.001 . . . . . A 72 ALA HB# . 19638 1 463 . 1 1 77 77 ALA HB2 H 1 2.112 0.001 . . . . . A 72 ALA HB# . 19638 1 464 . 1 1 77 77 ALA HB3 H 1 2.112 0.001 . . . . . A 72 ALA HB# . 19638 1 465 . 1 1 78 78 LYS H H 1 7.914 0.009 . . . . . A 73 LYS H . 19638 1 466 . 1 1 78 78 LYS HA H 1 4.569 0.003 . . . . . A 73 LYS HA . 19638 1 467 . 1 1 78 78 LYS HB2 H 1 2.187 0.005 . . . . . A 73 LYS HB2 . 19638 1 468 . 1 1 78 78 LYS HB3 H 1 2.098 0.001 . . . . . A 73 LYS HB3 . 19638 1 469 . 1 1 78 78 LYS HG2 H 1 1.679 0.004 . . . . . A 73 LYS HG# . 19638 1 470 . 1 1 78 78 LYS HG3 H 1 1.679 0.004 . . . . . A 73 LYS HG# . 19638 1 471 . 1 1 78 78 LYS HD2 H 1 1.93 0.008 . . . . . A 73 LYS HD# . 19638 1 472 . 1 1 78 78 LYS HD3 H 1 1.93 0.008 . . . . . A 73 LYS HD# . 19638 1 473 . 1 1 79 79 TYR H H 1 8.52 0.006 . . . . . A 74 TYR H . 19638 1 474 . 1 1 79 79 TYR HA H 1 5.027 0.004 . . . . . A 74 TYR HA . 19638 1 475 . 1 1 79 79 TYR HB2 H 1 4.279 0.003 . . . . . A 74 TYR HB2 . 19638 1 476 . 1 1 79 79 TYR HB3 H 1 3.954 0.002 . . . . . A 74 TYR HB3 . 19638 1 477 . 1 1 79 79 TYR HD1 H 1 7.635 0.006 . . . . . A 74 TYR HD# . 19638 1 478 . 1 1 79 79 TYR HD2 H 1 7.635 0.006 . . . . . A 74 TYR HD# . 19638 1 479 . 1 1 79 79 TYR HE1 H 1 7.032 0.009 . . . . . A 74 TYR HE# . 19638 1 480 . 1 1 79 79 TYR HE2 H 1 7.032 0.009 . . . . . A 74 TYR HE# . 19638 1 481 . 1 1 79 79 TYR HH H 1 9.075 0.003 . . . . . A 74 TYR HH . 19638 1 482 . 1 1 80 80 ILE H H 1 9.542 0.005 . . . . . A 75 ILE H . 19638 1 483 . 1 1 80 80 ILE HA H 1 4.661 0.002 . . . . . A 75 ILE HA . 19638 1 484 . 1 1 80 80 ILE HB H 1 3.386 0.007 . . . . . A 75 ILE HB . 19638 1 485 . 1 1 80 80 ILE HG12 H 1 1.498 0.001 . . . . . A 75 ILE HG12 . 19638 1 486 . 1 1 80 80 ILE HG13 H 1 3.212 0.001 . . . . . A 75 ILE HG13 . 19638 1 487 . 1 1 80 80 ILE HG21 H 1 1.152 0.008 . . . . . A 75 ILE HG2# . 19638 1 488 . 1 1 80 80 ILE HG22 H 1 1.152 0.008 . . . . . A 75 ILE HG2# . 19638 1 489 . 1 1 80 80 ILE HG23 H 1 1.152 0.008 . . . . . A 75 ILE HG2# . 19638 1 490 . 1 1 80 80 ILE HD11 H 1 1.867 0.007 . . . . . A 75 ILE HD1# . 19638 1 491 . 1 1 80 80 ILE HD12 H 1 1.867 0.007 . . . . . A 75 ILE HD1# . 19638 1 492 . 1 1 80 80 ILE HD13 H 1 1.867 0.007 . . . . . A 75 ILE HD1# . 19638 1 493 . 1 1 81 81 PRO HA H 1 5.127 0.007 . . . . . A 76 PRO HA . 19638 1 494 . 1 1 81 81 PRO HB2 H 1 2.561 0.004 . . . . . A 76 PRO HB2 . 19638 1 495 . 1 1 81 81 PRO HB3 H 1 2.089 0.005 . . . . . A 76 PRO HB3 . 19638 1 496 . 1 1 81 81 PRO HG2 H 1 2.274 0.003 . . . . . A 76 PRO HG# . 19638 1 497 . 1 1 81 81 PRO HG3 H 1 2.274 0.003 . . . . . A 76 PRO HG# . 19638 1 498 . 1 1 81 81 PRO HD2 H 1 3.729 0.004 . . . . . A 76 PRO HD# . 19638 1 499 . 1 1 81 81 PRO HD3 H 1 3.729 0.004 . . . . . A 76 PRO HD# . 19638 1 500 . 1 1 82 82 GLY H H 1 9.573 0.009 . . . . . A 77 GLY H . 19638 1 501 . 1 1 82 82 GLY HA2 H 1 4.587 0.002 . . . . . A 77 GLY HA2 . 19638 1 502 . 1 1 82 82 GLY HA3 H 1 3.901 0.002 . . . . . A 77 GLY HA3 . 19638 1 503 . 1 1 83 83 THR H H 1 9.274 0.009 . . . . . A 78 THR H . 19638 1 504 . 1 1 83 83 THR HA H 1 5.058 0.003 . . . . . A 78 THR HA . 19638 1 505 . 1 1 83 83 THR HB H 1 5.703 0.003 . . . . . A 78 THR HB . 19638 1 506 . 1 1 83 83 THR HG21 H 1 3.14 0.01 . . . . . A 78 THR HG2# . 19638 1 507 . 1 1 83 83 THR HG22 H 1 3.14 0.01 . . . . . A 78 THR HG2# . 19638 1 508 . 1 1 83 83 THR HG23 H 1 3.14 0.01 . . . . . A 78 THR HG2# . 19638 1 509 . 1 1 84 84 LYS H H 1 8.06 0.012 . . . . . A 79 LYS H . 19638 1 510 . 1 1 84 84 LYS HB3 H 1 1.565 0.005 . . . . . A 79 LYS HB3 . 19638 1 511 . 1 1 84 84 LYS HG2 H 1 1.041 0 . . . . . A 79 LYS HG2 . 19638 1 512 . 1 1 84 84 LYS HG3 H 1 0.221 0 . . . . . A 79 LYS HG3 . 19638 1 513 . 1 1 84 84 LYS HD2 H 1 0.692 0.001 . . . . . A 79 LYS HD# . 19638 1 514 . 1 1 84 84 LYS HD3 H 1 0.692 0.001 . . . . . A 79 LYS HD# . 19638 1 515 . 1 1 84 84 LYS HE2 H 1 2.354 0.004 . . . . . A 79 LYS HE2 . 19638 1 516 . 1 1 84 84 LYS HE3 H 1 2.136 0.005 . . . . . A 79 LYS HE3 . 19638 1 517 . 1 1 85 85 MET H H 1 8.67 0.004 . . . . . A 80 MET H . 19638 1 518 . 1 1 85 85 MET HB2 H 1 -27.312 0 . . . . . A 80 MET HB . 19638 1 519 . 1 1 85 85 MET HB3 H 1 -27.312 0 . . . . . A 80 MET HB . 19638 1 520 . 1 1 86 86 ALA H H 1 8.06 0.008 . . . . . A 81 ALA H . 19638 1 521 . 1 1 86 86 ALA HB1 H 1 1.111 0 . . . . . A 81 ALA HB# . 19638 1 522 . 1 1 86 86 ALA HB2 H 1 1.111 0 . . . . . A 81 ALA HB# . 19638 1 523 . 1 1 86 86 ALA HB3 H 1 1.111 0 . . . . . A 81 ALA HB# . 19638 1 524 . 1 1 87 87 PHE H H 1 8.446 0.002 . . . . . A 82 PHE H . 19638 1 525 . 1 1 87 87 PHE HA H 1 4.562 0.001 . . . . . A 82 PHE HA . 19638 1 526 . 1 1 87 87 PHE HB2 H 1 3.245 0.003 . . . . . A 82 PHE HB2 . 19638 1 527 . 1 1 87 87 PHE HB3 H 1 2.981 0.003 . . . . . A 82 PHE HB3 . 19638 1 528 . 1 1 87 87 PHE HD1 H 1 6.98 0.008 . . . . . A 82 PHE HD# . 19638 1 529 . 1 1 87 87 PHE HD2 H 1 6.98 0.008 . . . . . A 82 PHE HD# . 19638 1 530 . 1 1 87 87 PHE HE1 H 1 6.723 0.011 . . . . . A 82 PHE HE# . 19638 1 531 . 1 1 87 87 PHE HE2 H 1 6.723 0.011 . . . . . A 82 PHE HE# . 19638 1 532 . 1 1 87 87 PHE HZ H 1 6.319 0.234 . . . . . A 82 PHE HZ . 19638 1 533 . 1 1 88 88 GLY H H 1 7.142 0.004 . . . . . A 83 GLY H . 19638 1 534 . 1 1 88 88 GLY HA2 H 1 4.271 0.006 . . . . . A 83 GLY HA# . 19638 1 535 . 1 1 88 88 GLY HA3 H 1 4.271 0.006 . . . . . A 83 GLY HA# . 19638 1 536 . 1 1 89 89 GLY H H 1 8.211 0 . . . . . A 84 GLY H . 19638 1 537 . 1 1 89 89 GLY HA3 H 1 2.973 0.002 . . . . . A 84 GLY HA3 . 19638 1 538 . 1 1 90 90 LEU H H 1 8.16 0.001 . . . . . A 85 LEU H . 19638 1 539 . 1 1 90 90 LEU HA H 1 4.255 0.006 . . . . . A 85 LEU HA . 19638 1 540 . 1 1 90 90 LEU HB2 H 1 1.133 0 . . . . . A 85 LEU HB2 . 19638 1 541 . 1 1 90 90 LEU HB3 H 1 0.721 0.002 . . . . . A 85 LEU HB3 . 19638 1 542 . 1 1 90 90 LEU HG H 1 0.833 0.004 . . . . . A 85 LEU HG . 19638 1 543 . 1 1 90 90 LEU HD11 H 1 0.192 0.011 . . . . . A 85 LEU HD1# . 19638 1 544 . 1 1 90 90 LEU HD12 H 1 0.192 0.011 . . . . . A 85 LEU HD1# . 19638 1 545 . 1 1 90 90 LEU HD13 H 1 0.192 0.011 . . . . . A 85 LEU HD1# . 19638 1 546 . 1 1 90 90 LEU HD21 H 1 0.539 0.009 . . . . . A 85 LEU HD2# . 19638 1 547 . 1 1 90 90 LEU HD22 H 1 0.539 0.009 . . . . . A 85 LEU HD2# . 19638 1 548 . 1 1 90 90 LEU HD23 H 1 0.539 0.009 . . . . . A 85 LEU HD2# . 19638 1 549 . 1 1 91 91 LYS H H 1 8.44 0.002 . . . . . A 86 LYS H . 19638 1 550 . 1 1 91 91 LYS HA H 1 3.955 0.002 . . . . . A 86 LYS HA . 19638 1 551 . 1 1 91 91 LYS HB2 H 1 1.739 0.005 . . . . . A 86 LYS HB# . 19638 1 552 . 1 1 91 91 LYS HB3 H 1 1.739 0.005 . . . . . A 86 LYS HB# . 19638 1 553 . 1 1 91 91 LYS HG2 H 1 1.379 0 . . . . . A 86 LYS HG# . 19638 1 554 . 1 1 91 91 LYS HG3 H 1 1.379 0 . . . . . A 86 LYS HG# . 19638 1 555 . 1 1 91 91 LYS HE2 H 1 2.992 0.006 . . . . . A 86 LYS HE# . 19638 1 556 . 1 1 91 91 LYS HE3 H 1 2.992 0.006 . . . . . A 86 LYS HE# . 19638 1 557 . 1 1 92 92 LYS H H 1 8.8 0.001 . . . . . A 87 LYS H . 19638 1 558 . 1 1 92 92 LYS HA H 1 4.37 0.002 . . . . . A 87 LYS HA . 19638 1 559 . 1 1 92 92 LYS HB2 H 1 1.672 0.008 . . . . . A 87 LYS HB2 . 19638 1 560 . 1 1 92 92 LYS HB3 H 1 1.496 0.004 . . . . . A 87 LYS HB3 . 19638 1 561 . 1 1 92 92 LYS HG2 H 1 1.317 0 . . . . . A 87 LYS HG# . 19638 1 562 . 1 1 92 92 LYS HG3 H 1 1.317 0 . . . . . A 87 LYS HG# . 19638 1 563 . 1 1 92 92 LYS HD2 H 1 1.865 0.005 . . . . . A 87 LYS HD# . 19638 1 564 . 1 1 92 92 LYS HD3 H 1 1.865 0.005 . . . . . A 87 LYS HD# . 19638 1 565 . 1 1 93 93 GLU H H 1 8.971 0.01 . . . . . A 88 GLU H . 19638 1 566 . 1 1 93 93 GLU HA H 1 3.426 0.002 . . . . . A 88 GLU HA . 19638 1 567 . 1 1 93 93 GLU HB2 H 1 2.13 0.001 . . . . . A 88 GLU HB2 . 19638 1 568 . 1 1 93 93 GLU HB3 H 1 1.866 0 . . . . . A 88 GLU HB3 . 19638 1 569 . 1 1 94 94 LYS H H 1 8.679 0.003 . . . . . A 89 LYS H . 19638 1 570 . 1 1 94 94 LYS HA H 1 3.817 0.012 . . . . . A 89 LYS HA . 19638 1 571 . 1 1 94 94 LYS HB2 H 1 1.732 0 . . . . . A 89 LYS HB2 . 19638 1 572 . 1 1 94 94 LYS HB3 H 1 1.58 0.004 . . . . . A 89 LYS HB3 . 19638 1 573 . 1 1 94 94 LYS HG2 H 1 1.349 0.009 . . . . . A 89 LYS HG# . 19638 1 574 . 1 1 94 94 LYS HG3 H 1 1.349 0.009 . . . . . A 89 LYS HG# . 19638 1 575 . 1 1 94 94 LYS HD2 H 1 1.876 0 . . . . . A 89 LYS HD# . 19638 1 576 . 1 1 94 94 LYS HD3 H 1 1.876 0 . . . . . A 89 LYS HD# . 19638 1 577 . 1 1 95 95 ASP H H 1 6.295 0.008 . . . . . A 90 ASP H . 19638 1 578 . 1 1 95 95 ASP HA H 1 4.041 0.002 . . . . . A 90 ASP HA . 19638 1 579 . 1 1 95 95 ASP HB2 H 1 2.704 0.003 . . . . . A 90 ASP HB2 . 19638 1 580 . 1 1 95 95 ASP HB3 H 1 2.256 0.003 . . . . . A 90 ASP HB3 . 19638 1 581 . 1 1 96 96 ARG H H 1 7.285 0.007 . . . . . A 91 ARG H . 19638 1 582 . 1 1 96 96 ARG HA H 1 3.281 0.005 . . . . . A 91 ARG HA . 19638 1 583 . 1 1 96 96 ARG HB2 H 1 1.879 0.003 . . . . . A 91 ARG HB# . 19638 1 584 . 1 1 96 96 ARG HB3 H 1 1.879 0.003 . . . . . A 91 ARG HB# . 19638 1 585 . 1 1 96 96 ARG HD2 H 1 2.958 0.002 . . . . . A 91 ARG HD# . 19638 1 586 . 1 1 96 96 ARG HD3 H 1 2.958 0.002 . . . . . A 91 ARG HD# . 19638 1 587 . 1 1 97 97 ASN H H 1 8.541 0.004 . . . . . A 92 ASN H . 19638 1 588 . 1 1 97 97 ASN HA H 1 3.805 0.007 . . . . . A 92 ASN HA . 19638 1 589 . 1 1 97 97 ASN HB2 H 1 2.824 0.005 . . . . . A 92 ASN HB2 . 19638 1 590 . 1 1 97 97 ASN HB3 H 1 2.606 0.006 . . . . . A 92 ASN HB3 . 19638 1 591 . 1 1 97 97 ASN HD21 H 1 6.958 0.003 . . . . . A 92 ASN HD21 . 19638 1 592 . 1 1 97 97 ASN HD22 H 1 7.202 0.006 . . . . . A 92 ASN HD22 . 19638 1 593 . 1 1 98 98 ASP H H 1 8.518 0.006 . . . . . A 93 ASP H . 19638 1 594 . 1 1 98 98 ASP HA H 1 3.993 0.003 . . . . . A 93 ASP HA . 19638 1 595 . 1 1 98 98 ASP HB2 H 1 2.595 0.004 . . . . . A 93 ASP HB2 . 19638 1 596 . 1 1 98 98 ASP HB3 H 1 2.468 0.003 . . . . . A 93 ASP HB3 . 19638 1 597 . 1 1 99 99 LEU H H 1 8.167 0.005 . . . . . A 94 LEU H . 19638 1 598 . 1 1 99 99 LEU HA H 1 3.778 0.009 . . . . . A 94 LEU HA . 19638 1 599 . 1 1 99 99 LEU HB2 H 1 1.371 0.004 . . . . . A 94 LEU HB2 . 19638 1 600 . 1 1 99 99 LEU HB3 H 1 1.304 0.007 . . . . . A 94 LEU HB3 . 19638 1 601 . 1 1 99 99 LEU HG H 1 0.928 0.05 . . . . . A 94 LEU HG . 19638 1 602 . 1 1 99 99 LEU HD11 H 1 0.033 0.009 . . . . . A 94 LEU HD1# . 19638 1 603 . 1 1 99 99 LEU HD12 H 1 0.033 0.009 . . . . . A 94 LEU HD1# . 19638 1 604 . 1 1 99 99 LEU HD13 H 1 0.033 0.009 . . . . . A 94 LEU HD1# . 19638 1 605 . 1 1 99 99 LEU HD21 H 1 0.359 0.008 . . . . . A 94 LEU HD2# . 19638 1 606 . 1 1 99 99 LEU HD22 H 1 0.359 0.008 . . . . . A 94 LEU HD2# . 19638 1 607 . 1 1 99 99 LEU HD23 H 1 0.359 0.008 . . . . . A 94 LEU HD2# . 19638 1 608 . 1 1 100 100 ILE H H 1 8.718 0.006 . . . . . A 95 ILE H . 19638 1 609 . 1 1 100 100 ILE HA H 1 2.969 0.004 . . . . . A 95 ILE HA . 19638 1 610 . 1 1 100 100 ILE HB H 1 1.735 0.004 . . . . . A 95 ILE HB . 19638 1 611 . 1 1 100 100 ILE HG13 H 1 0.36 0 . . . . . A 95 ILE HG13 . 19638 1 612 . 1 1 100 100 ILE HG21 H 1 0.196 0.01 . . . . . A 95 ILE HG2# . 19638 1 613 . 1 1 100 100 ILE HG22 H 1 0.196 0.01 . . . . . A 95 ILE HG2# . 19638 1 614 . 1 1 100 100 ILE HG23 H 1 0.196 0.01 . . . . . A 95 ILE HG2# . 19638 1 615 . 1 1 100 100 ILE HD11 H 1 0.484 0.004 . . . . . A 95 ILE HD1# . 19638 1 616 . 1 1 100 100 ILE HD12 H 1 0.484 0.004 . . . . . A 95 ILE HD1# . 19638 1 617 . 1 1 100 100 ILE HD13 H 1 0.484 0.004 . . . . . A 95 ILE HD1# . 19638 1 618 . 1 1 101 101 THR H H 1 7.955 0.011 . . . . . A 96 THR H . 19638 1 619 . 1 1 101 101 THR HA H 1 3.661 0.004 . . . . . A 96 THR HA . 19638 1 620 . 1 1 101 101 THR HB H 1 4.285 0.003 . . . . . A 96 THR HB . 19638 1 621 . 1 1 101 101 THR HG21 H 1 1.121 0.003 . . . . . A 96 THR HG2# . 19638 1 622 . 1 1 101 101 THR HG22 H 1 1.121 0.003 . . . . . A 96 THR HG2# . 19638 1 623 . 1 1 101 101 THR HG23 H 1 1.121 0.003 . . . . . A 96 THR HG2# . 19638 1 624 . 1 1 102 102 TYR H H 1 7.619 0.004 . . . . . A 97 TYR H . 19638 1 625 . 1 1 102 102 TYR HA H 1 3.992 0.003 . . . . . A 97 TYR HA . 19638 1 626 . 1 1 102 102 TYR HB2 H 1 3.517 0.008 . . . . . A 97 TYR HB2 . 19638 1 627 . 1 1 102 102 TYR HB3 H 1 2.856 0.001 . . . . . A 97 TYR HB3 . 19638 1 628 . 1 1 102 102 TYR HD2 H 1 6.618 0 . . . . . A 97 TYR HD2 . 19638 1 629 . 1 1 103 103 LEU H H 1 8.933 0.01 . . . . . A 98 LEU H . 19638 1 630 . 1 1 103 103 LEU HA H 1 3.231 0.001 . . . . . A 98 LEU HA . 19638 1 631 . 1 1 103 103 LEU HB3 H 1 1.308 0 . . . . . A 98 LEU HB3 . 19638 1 632 . 1 1 103 103 LEU HG H 1 1.378 0.001 . . . . . A 98 LEU HG . 19638 1 633 . 1 1 103 103 LEU HD11 H 1 -0.117 0.004 . . . . . A 98 LEU HD1# . 19638 1 634 . 1 1 103 103 LEU HD12 H 1 -0.117 0.004 . . . . . A 98 LEU HD1# . 19638 1 635 . 1 1 103 103 LEU HD13 H 1 -0.117 0.004 . . . . . A 98 LEU HD1# . 19638 1 636 . 1 1 103 103 LEU HD21 H 1 0.362 0.007 . . . . . A 98 LEU HD2# . 19638 1 637 . 1 1 103 103 LEU HD22 H 1 0.362 0.007 . . . . . A 98 LEU HD2# . 19638 1 638 . 1 1 103 103 LEU HD23 H 1 0.362 0.007 . . . . . A 98 LEU HD2# . 19638 1 639 . 1 1 104 104 LYS H H 1 8.454 0.003 . . . . . A 99 LYS H . 19638 1 640 . 1 1 104 104 LYS HA H 1 3.492 0.002 . . . . . A 99 LYS HA . 19638 1 641 . 1 1 104 104 LYS HB2 H 1 1.373 0.001 . . . . . A 99 LYS HB2 . 19638 1 642 . 1 1 104 104 LYS HB3 H 1 1.113 0.002 . . . . . A 99 LYS HB3 . 19638 1 643 . 1 1 104 104 LYS HG2 H 1 0.662 0.002 . . . . . A 99 LYS HG# . 19638 1 644 . 1 1 104 104 LYS HG3 H 1 0.662 0.002 . . . . . A 99 LYS HG# . 19638 1 645 . 1 1 104 104 LYS HD2 H 1 0.841 0.001 . . . . . A 99 LYS HD# . 19638 1 646 . 1 1 104 104 LYS HD3 H 1 0.841 0.001 . . . . . A 99 LYS HD# . 19638 1 647 . 1 1 105 105 LYS H H 1 6.501 0.002 . . . . . A 100 LYS H . 19638 1 648 . 1 1 105 105 LYS HA H 1 4.094 0.003 . . . . . A 100 LYS HA . 19638 1 649 . 1 1 105 105 LYS HB3 H 1 1.378 0.001 . . . . . A 100 LYS HB3 . 19638 1 650 . 1 1 105 105 LYS HG2 H 1 1.118 0.006 . . . . . A 100 LYS HG . 19638 1 651 . 1 1 105 105 LYS HG3 H 1 1.118 0.006 . . . . . A 100 LYS HG . 19638 1 652 . 1 1 105 105 LYS HD2 H 1 1.773 0.003 . . . . . A 100 LYS HD2 . 19638 1 653 . 1 1 105 105 LYS HD3 H 1 1.73 0 . . . . . A 100 LYS HD3 . 19638 1 654 . 1 1 106 106 ALA H H 1 8.296 0.008 . . . . . A 101 ALA H . 19638 1 655 . 1 1 106 106 ALA HA H 1 3.955 0.002 . . . . . A 101 ALA HA . 19638 1 656 . 1 1 106 106 ALA HB1 H 1 0.621 0.007 . . . . . A 101 ALA HB# . 19638 1 657 . 1 1 106 106 ALA HB2 H 1 0.621 0.007 . . . . . A 101 ALA HB# . 19638 1 658 . 1 1 106 106 ALA HB3 H 1 0.621 0.007 . . . . . A 101 ALA HB# . 19638 1 659 . 1 1 107 107 THR H H 1 7.33 0.002 . . . . . A 102 THR H . 19638 1 660 . 1 1 107 107 THR HB H 1 4.095 0.003 . . . . . A 102 THR HB . 19638 1 661 . 1 1 107 107 THR HG21 H 1 0.949 0.001 . . . . . A 102 THR HG2# . 19638 1 662 . 1 1 107 107 THR HG22 H 1 0.949 0.001 . . . . . A 102 THR HG2# . 19638 1 663 . 1 1 107 107 THR HG23 H 1 0.949 0.001 . . . . . A 102 THR HG2# . 19638 1 664 . 1 1 108 108 GLU H H 1 6.815 0.002 . . . . . A 103 GLU H . 19638 1 665 . 1 1 108 108 GLU HA H 1 3.981 0 . . . . . A 103 GLU HA . 19638 1 666 . 1 1 108 108 GLU HB2 H 1 2.303 0.003 . . . . . A 103 GLU HB2 . 19638 1 667 . 1 1 108 108 GLU HB3 H 1 1.996 0 . . . . . A 103 GLU HB3 . 19638 1 stop_ save_