data_17903 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17903 _Entry.Title ; NMR Solution Structure of Yeast Iso-1-cytochrome c Mutant P71H in oxidized states ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-08-31 _Entry.Accession_date 2011-08-31 _Entry.Last_release_date 2011-12-06 _Entry.Original_release_date 2011-12-06 _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 _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 Wenxian Lan . . . 17903 2 Zhonghua Wang . . . 17903 3 Zhongzheng Yang . . . 17903 4 Jing Zhu . . . 17903 5 Tianlei Ying . . . 17903 6 Xianwang Jiang . . . 17903 7 Xu Zhang . . . 17903 8 Houming Wu . . . 17903 9 Maili Liu . . . 17903 10 Xiangshi Tan . . . 17903 11 Chunyang Cao . . . 17903 12 Zhong-xian Huang . . . 17903 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' . 17903 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'cytochrome c' . 17903 NMR . 17903 oxidized . 17903 P71H . 17903 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17903 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 616 17903 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 . . 2011-12-06 2011-08-31 original author . 17903 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17904 'Yeast Iso-1-cytochrome c Mutant P71H in reduced states' 17903 PDB 2LIR 'BMRB Entry Tracking System' 17903 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17903 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22087268 _Citation.Full_citation . _Citation.Title 'Conformational toggling of Yeast Iso-1-cytochrome c in the oxidized and reduced states' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS One' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue 11 _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 e27219 _Citation.Page_last . _Citation.Year 2011 _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 . . . 17903 1 2 Zhonghua Wang . . . 17903 1 3 Zhongzheng Yang . . . 17903 1 4 Jing Zhu . . . 17903 1 5 Tianlei Ying . . . 17903 1 6 Xianwang Jiang . . . 17903 1 7 Xu Zhang . . . 17903 1 8 Houming Wu . . . 17903 1 9 Maili Liu . . . 17903 1 10 Xiangshi Tan . . . 17903 1 11 Chunyang Cao . . . 17903 1 12 Zhong-xian Huang . . . 17903 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17903 _Assembly.ID 1 _Assembly.Name Iso-1-cytochrome _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 yes _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 Iso-1-cytochrome 1 $Iso-1-cytochrome A . yes native no no . . . 17903 1 2 HEC 2 $HEC B . yes native no no . . . 17903 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Iso-1-cytochrome _Entity.Sf_category entity _Entity.Sf_framecode Iso-1-cytochrome _Entity.Entry_ID 17903 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Iso-1-cytochrome _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 NVLWDENNMSEYLTNHAKYI 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 yes _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12054.826 _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 98.15 4.09e-71 . . . . 17903 1 2 no BMRB 15301 . Cytc . . . . . 100.00 108 97.22 97.22 4.00e-70 . . . . 17903 1 3 no BMRB 17845 . yCc . . . . . 99.07 108 98.13 98.13 2.82e-70 . . . . 17903 1 4 no BMRB 17846 . yCc . . . . . 99.07 108 98.13 98.13 2.82e-70 . . . . 17903 1 5 no BMRB 17904 . Iso-1-cytochrome . . . . . 100.00 108 100.00 100.00 3.44e-73 . . . . 17903 1 6 no BMRB 19638 . entity_1 . . . . . 100.00 108 98.15 99.07 5.20e-71 . . . . 17903 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 98.15 1.52e-70 . . . . 17903 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 97.22 2.79e-70 . . . . 17903 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 97.22 7.96e-70 . . . . 17903 1 10 no PDB 1CSU . "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" . . . . . 100.00 108 97.22 97.22 3.96e-70 . . . . 17903 1 11 no PDB 1CSV . "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" . . . . . 100.00 108 97.22 97.22 2.10e-70 . . . . 17903 1 12 no PDB 1CSW . "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" . . . . . 100.00 108 97.22 98.15 7.71e-71 . . . . 17903 1 13 no PDB 1CSX . "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" . . . . . 100.00 108 97.22 97.22 3.22e-70 . . . . 17903 1 14 no PDB 1CTY . "Mutation Of Tyrosine-67 In Cytochrome C Significantly Alters The Local Heme Environment" . . . . . 100.00 108 97.22 98.15 1.42e-70 . . . . 17903 1 15 no PDB 1CTZ . "Mutation Of Tyrosine-67 In Cytochrome C Significantly Alters The Local Heme Environment" . . . . . 100.00 108 97.22 98.15 1.42e-70 . . . . 17903 1 16 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 98.15 1.23e-70 . . . . 17903 1 17 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 97.22 4.56e-70 . . . . 17903 1 18 no PDB 1KYO . "Yeast Cytochrome Bc1 Complex With Bound Substrate Cytochrome C" . . . . . 100.00 108 97.22 97.22 4.23e-70 . . . . 17903 1 19 no PDB 1LMS . "Structural Model For An Alkaline Form Of Ferricytochrome C" . . . . . 100.00 108 98.15 98.15 4.09e-71 . . . . 17903 1 20 no PDB 1NMI . "Solution Structure Of The Imidazole Complex Of Iso-1 Cytochrome C" . . . . . 100.00 108 98.15 98.15 6.00e-71 . . . . 17903 1 21 no PDB 1S6V . "Structure Of A Cytochrome C Peroxidase-Cytochrome C Site Specific Cross-Link" . . . . . 99.07 108 97.20 97.20 1.55e-69 . . . . 17903 1 22 no PDB 1U74 . "Electron Transfer Complex Between Cytochrome C And Cytochrome C Peroxidase" . . . . . 100.00 108 97.22 98.15 1.48e-70 . . . . 17903 1 23 no PDB 1YCC . "High-Resolution Refinement Of Yeast Iso-1-Cytochrome C And Comparisons With Other Eukaryotic Cytochromes C" . . . . . 100.00 108 97.22 97.22 4.23e-70 . . . . 17903 1 24 no PDB 1YFC . "Solution Nmr Structure Of A Yeast Iso-1-Ferrocytochrome C" . . . . . 99.07 108 97.20 98.13 6.19e-70 . . . . 17903 1 25 no PDB 1YIC . "The Oxidized Saccharomyces Cerevisiae Iso-1-Cytochrome C, Nmr, 20 Structures" . . . . . 100.00 108 97.22 98.15 1.05e-70 . . . . 17903 1 26 no PDB 2BCN . "Solvent Isotope Effects On Interfacial Protein Electron Transfer Between Cytochrome C And Cytochrome C Peroxidase" . . . . . 100.00 108 97.22 98.15 1.48e-70 . . . . 17903 1 27 no PDB 2GB8 . "Solution Structure Of The Complex Between Yeast Iso-1- Cytochrome C And Yeast Cytochrome C Peroxidase" . . . . . 100.00 108 97.22 97.22 4.46e-70 . . . . 17903 1 28 no PDB 2HV4 . "Nmr Solution Structure Refinement Of Yeast Iso-1- Ferrocytochrome C" . . . . . 100.00 108 98.15 98.15 6.00e-71 . . . . 17903 1 29 no PDB 2JQR . "Solution Model Of Crosslinked Complex Of Cytochrome C And Adrenodoxin" . . . . . 100.00 108 97.22 97.22 4.00e-70 . . . . 17903 1 30 no PDB 2LIR . "Nmr Solution Structure Of Yeast Iso-1-Cytochrome C Mutant P71h In Oxidized States" . . . . . 100.00 108 100.00 100.00 3.44e-73 . . . . 17903 1 31 no PDB 2LIT . "Nmr Solution Structure Of Yeast Iso-1-Cytochrome C Mutant P71h In Reduced States" . . . . . 100.00 108 100.00 100.00 3.44e-73 . . . . 17903 1 32 no PDB 2MHM . "Solution Structure Of Cytochrome C Y67h" . . . . . 100.00 108 98.15 99.07 5.20e-71 . . . . 17903 1 33 no PDB 2N18 . "Dominant Form Of The Low-affinity Complex Of Yeast Cytochrome C And Cytochrome C Peroxidase" . . . . . 100.00 108 97.22 97.22 4.46e-70 . . . . 17903 1 34 no PDB 2ORL . "Solution Structure Of The Cytochrome C- Para-Aminophenol Adduct" . . . . . 100.00 108 98.15 98.15 6.00e-71 . . . . 17903 1 35 no PDB 2PCC . "Crystal Structure Of A Complex Between Electron Transfer Partners, Cytochrome C Peroxidase And Cytochrome C" . . . . . 100.00 108 97.22 97.22 4.46e-70 . . . . 17903 1 36 no PDB 2YCC . "Oxidation State-Dependent Conformational Changes In Cytochrome C" . . . . . 100.00 108 98.15 98.15 4.09e-71 . . . . 17903 1 37 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 97.22 4.23e-70 . . . . 17903 1 38 no PDB 3TYI . "Crystal Structure Of Cytochrome C - P-Sulfonatocalix[4]arene Complexes" . . . . . 100.00 108 98.15 98.15 6.00e-71 . . . . 17903 1 39 no PDB 4MU8 . "Crystal Structure Of An Oxidized Form Of Yeast Iso-1-cytochrome C At Ph 8.8" . . . . . 100.00 108 98.15 99.07 1.71e-71 . . . . 17903 1 40 no PDB 4N0K . "Atomic Resolution Crystal Structure Of A Cytochrome C-calixarene Complex" . . . . . 100.00 108 97.22 97.22 4.09e-70 . . . . 17903 1 41 no PDB 4P4Q . "Complex Of Yeast Cytochrome C Peroxidase (w191f) With Iso-1 Cytochrome C" . . . . . 95.37 103 97.09 97.09 3.00e-66 . . . . 17903 1 42 no DBJ GAA24396 . "K7_Cyc1p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 100.00 109 97.22 97.22 5.03e-70 . . . . 17903 1 43 no EMBL CAA24605 . "unnamed protein product [Saccharomyces cerevisiae]" . . . . . 100.00 109 97.22 97.22 5.03e-70 . . . . 17903 1 44 no EMBL CAA89576 . "CYC1 [Saccharomyces cerevisiae]" . . . . . 100.00 109 97.22 97.22 5.03e-70 . . . . 17903 1 45 no EMBL CAY80764 . "Cyc1p [Saccharomyces cerevisiae EC1118]" . . . . . 100.00 109 97.22 97.22 5.03e-70 . . . . 17903 1 46 no GB AAA62856 . "iso-1-cytochrome c [Saccharomyces cerevisiae]" . . . . . 100.00 109 97.22 97.22 5.03e-70 . . . . 17903 1 47 no GB AAA88751 . "ORF; putative, partial [Saccharomyces cerevisiae]" . . . . . 100.00 109 97.22 97.22 5.03e-70 . . . . 17903 1 48 no GB AAB59344 . "iso-1-cytochrome c [Saccharomyces cerevisiae]" . . . . . 100.00 109 97.22 97.22 5.03e-70 . . . . 17903 1 49 no GB AHY79034 . "Cyc1p [Saccharomyces cerevisiae YJM993]" . . . . . 100.00 109 97.22 97.22 5.03e-70 . . . . 17903 1 50 no GB AJP39735 . "Cyc1p [Saccharomyces cerevisiae YJM1078]" . . . . . 100.00 109 97.22 97.22 5.03e-70 . . . . 17903 1 51 no PRF 1409323A . "CYC1 locus" . . . . . 100.00 109 97.22 97.22 5.03e-70 . . . . 17903 1 52 no REF NP_012582 . "cytochrome c isoform 1 [Saccharomyces cerevisiae S288c]" . . . . . 100.00 109 97.22 97.22 5.03e-70 . . . . 17903 1 53 no SP P00044 . "RecName: Full=Cytochrome c iso-1" . . . . . 100.00 109 97.22 97.22 5.03e-70 . . . . 17903 1 54 no TPG DAA08835 . "TPA: cytochrome c isoform 1 [Saccharomyces cerevisiae S288c]" . . . . . 100.00 109 97.22 97.22 5.03e-70 . . . . 17903 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 . 17903 1 2 -4 GLU . 17903 1 3 -3 PHE . 17903 1 4 -2 LYS . 17903 1 5 -1 ALA . 17903 1 6 1 GLY . 17903 1 7 2 SER . 17903 1 8 3 ALA . 17903 1 9 4 LYS . 17903 1 10 5 LYS . 17903 1 11 6 GLY . 17903 1 12 7 ALA . 17903 1 13 8 THR . 17903 1 14 9 LEU . 17903 1 15 10 PHE . 17903 1 16 11 LYS . 17903 1 17 12 THR . 17903 1 18 13 ARG . 17903 1 19 14 CYS . 17903 1 20 15 LEU . 17903 1 21 16 GLN . 17903 1 22 17 CYS . 17903 1 23 18 HIS . 17903 1 24 19 THR . 17903 1 25 20 VAL . 17903 1 26 21 GLU . 17903 1 27 22 LYS . 17903 1 28 23 GLY . 17903 1 29 24 GLY . 17903 1 30 25 PRO . 17903 1 31 26 HIS . 17903 1 32 27 LYS . 17903 1 33 28 VAL . 17903 1 34 29 GLY . 17903 1 35 30 PRO . 17903 1 36 31 ASN . 17903 1 37 32 LEU . 17903 1 38 33 HIS . 17903 1 39 34 GLY . 17903 1 40 35 ILE . 17903 1 41 36 PHE . 17903 1 42 37 GLY . 17903 1 43 38 ARG . 17903 1 44 39 HIS . 17903 1 45 40 SER . 17903 1 46 41 GLY . 17903 1 47 42 GLN . 17903 1 48 43 ALA . 17903 1 49 44 GLU . 17903 1 50 45 GLY . 17903 1 51 46 TYR . 17903 1 52 47 SER . 17903 1 53 48 TYR . 17903 1 54 49 THR . 17903 1 55 50 ASP . 17903 1 56 51 ALA . 17903 1 57 52 ASN . 17903 1 58 53 ILE . 17903 1 59 54 LYS . 17903 1 60 55 LYS . 17903 1 61 56 ASN . 17903 1 62 57 VAL . 17903 1 63 58 LEU . 17903 1 64 59 TRP . 17903 1 65 60 ASP . 17903 1 66 61 GLU . 17903 1 67 62 ASN . 17903 1 68 63 ASN . 17903 1 69 64 MET . 17903 1 70 65 SER . 17903 1 71 66 GLU . 17903 1 72 67 TYR . 17903 1 73 68 LEU . 17903 1 74 69 THR . 17903 1 75 70 ASN . 17903 1 76 71 HIS . 17903 1 77 72 ALA . 17903 1 78 73 LYS . 17903 1 79 74 TYR . 17903 1 80 75 ILE . 17903 1 81 76 PRO . 17903 1 82 77 GLY . 17903 1 83 78 THR . 17903 1 84 79 LYS . 17903 1 85 80 MET . 17903 1 86 81 ALA . 17903 1 87 82 PHE . 17903 1 88 83 GLY . 17903 1 89 84 GLY . 17903 1 90 85 LEU . 17903 1 91 86 LYS . 17903 1 92 87 LYS . 17903 1 93 88 GLU . 17903 1 94 89 LYS . 17903 1 95 90 ASP . 17903 1 96 91 ARG . 17903 1 97 92 ASN . 17903 1 98 93 ASP . 17903 1 99 94 LEU . 17903 1 100 95 ILE . 17903 1 101 96 THR . 17903 1 102 97 TYR . 17903 1 103 98 LEU . 17903 1 104 99 LYS . 17903 1 105 100 LYS . 17903 1 106 101 ALA . 17903 1 107 102 THR . 17903 1 108 103 GLU . 17903 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 17903 1 . GLU 2 2 17903 1 . PHE 3 3 17903 1 . LYS 4 4 17903 1 . ALA 5 5 17903 1 . GLY 6 6 17903 1 . SER 7 7 17903 1 . ALA 8 8 17903 1 . LYS 9 9 17903 1 . LYS 10 10 17903 1 . GLY 11 11 17903 1 . ALA 12 12 17903 1 . THR 13 13 17903 1 . LEU 14 14 17903 1 . PHE 15 15 17903 1 . LYS 16 16 17903 1 . THR 17 17 17903 1 . ARG 18 18 17903 1 . CYS 19 19 17903 1 . LEU 20 20 17903 1 . GLN 21 21 17903 1 . CYS 22 22 17903 1 . HIS 23 23 17903 1 . THR 24 24 17903 1 . VAL 25 25 17903 1 . GLU 26 26 17903 1 . LYS 27 27 17903 1 . GLY 28 28 17903 1 . GLY 29 29 17903 1 . PRO 30 30 17903 1 . HIS 31 31 17903 1 . LYS 32 32 17903 1 . VAL 33 33 17903 1 . GLY 34 34 17903 1 . PRO 35 35 17903 1 . ASN 36 36 17903 1 . LEU 37 37 17903 1 . HIS 38 38 17903 1 . GLY 39 39 17903 1 . ILE 40 40 17903 1 . PHE 41 41 17903 1 . GLY 42 42 17903 1 . ARG 43 43 17903 1 . HIS 44 44 17903 1 . SER 45 45 17903 1 . GLY 46 46 17903 1 . GLN 47 47 17903 1 . ALA 48 48 17903 1 . GLU 49 49 17903 1 . GLY 50 50 17903 1 . TYR 51 51 17903 1 . SER 52 52 17903 1 . TYR 53 53 17903 1 . THR 54 54 17903 1 . ASP 55 55 17903 1 . ALA 56 56 17903 1 . ASN 57 57 17903 1 . ILE 58 58 17903 1 . LYS 59 59 17903 1 . LYS 60 60 17903 1 . ASN 61 61 17903 1 . VAL 62 62 17903 1 . LEU 63 63 17903 1 . TRP 64 64 17903 1 . ASP 65 65 17903 1 . GLU 66 66 17903 1 . ASN 67 67 17903 1 . ASN 68 68 17903 1 . MET 69 69 17903 1 . SER 70 70 17903 1 . GLU 71 71 17903 1 . TYR 72 72 17903 1 . LEU 73 73 17903 1 . THR 74 74 17903 1 . ASN 75 75 17903 1 . HIS 76 76 17903 1 . ALA 77 77 17903 1 . LYS 78 78 17903 1 . TYR 79 79 17903 1 . ILE 80 80 17903 1 . PRO 81 81 17903 1 . GLY 82 82 17903 1 . THR 83 83 17903 1 . LYS 84 84 17903 1 . MET 85 85 17903 1 . ALA 86 86 17903 1 . PHE 87 87 17903 1 . GLY 88 88 17903 1 . GLY 89 89 17903 1 . LEU 90 90 17903 1 . LYS 91 91 17903 1 . LYS 92 92 17903 1 . GLU 93 93 17903 1 . LYS 94 94 17903 1 . ASP 95 95 17903 1 . ARG 96 96 17903 1 . ASN 97 97 17903 1 . ASP 98 98 17903 1 . LEU 99 99 17903 1 . ILE 100 100 17903 1 . THR 101 101 17903 1 . TYR 102 102 17903 1 . LEU 103 103 17903 1 . LYS 104 104 17903 1 . LYS 105 105 17903 1 . ALA 106 106 17903 1 . THR 107 107 17903 1 . GLU 108 108 17903 1 stop_ save_ save_HEC _Entity.Sf_category entity _Entity.Sf_framecode HEC _Entity.Entry_ID 17903 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEC . 17903 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 17903 _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 $Iso-1-cytochrome . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 17903 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 17903 _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 $Iso-1-cytochrome . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pBTR2 . . . . . . 17903 1 2 2 $HEC . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pBTR2 . . . . . . 17903 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 17903 _Chem_comp.ID HEC _Chem_comp.Provenance . _Chem_comp.Name 'HEME C' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEC _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _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 . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Sep 19 14:20:39 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID 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 17903 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 17903 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 17903 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 17903 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 17903 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 17903 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 17903 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 17903 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 . . N 0 . . . . no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 17903 HEC CHA . CHA . . C . . N 0 . . . . no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 17903 HEC CHB . CHB . . C . . N 0 . . . . no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 17903 HEC CHC . CHC . . C . . N 0 . . . . no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 17903 HEC CHD . CHD . . C . . N 0 . . . . no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 17903 HEC NA . NA . . N . . N 0 . . . . yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 17903 HEC C1A . C1A . . C . . N 0 . . . . yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 17903 HEC C2A . C2A . . C . . N 0 . . . . yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 17903 HEC C3A . C3A . . C . . N 0 . . . . yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 17903 HEC C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 17903 HEC CMA . CMA . . C . . N 0 . . . . no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 17903 HEC CAA . CAA . . C . . N 0 . . . . no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 17903 HEC CBA . CBA . . C . . N 0 . . . . no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 17903 HEC CGA . CGA . . C . . N 0 . . . . no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 17903 HEC O1A . O1A . . O . . N 0 . . . . no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 17903 HEC O2A . O2A . . O . . N 0 . . . . no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 17903 HEC NB . NB . . N . . N 0 . . . . yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 17903 HEC C1B . C1B . . C . . N 0 . . . . yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 17903 HEC C2B . C2B . . C . . N 0 . . . . yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 17903 HEC C3B . C3B . . C . . N 0 . . . . yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 17903 HEC C4B . C4B . . C . . N 0 . . . . yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 17903 HEC CMB . CMB . . C . . N 0 . . . . no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 17903 HEC CAB . CAB . . C . . N 0 . . . . no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 17903 HEC CBB . CBB . . C . . N 0 . . . . no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 17903 HEC NC . NC . . N . . N 0 . . . . yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 17903 HEC C1C . C1C . . C . . N 0 . . . . yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 17903 HEC C2C . C2C . . C . . N 0 . . . . yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 17903 HEC C3C . C3C . . C . . N 0 . . . . yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 17903 HEC C4C . C4C . . C . . N 0 . . . . yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 17903 HEC CMC . CMC . . C . . N 0 . . . . no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 17903 HEC CAC . CAC . . C . . N 0 . . . . no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 17903 HEC CBC . CBC . . C . . N 0 . . . . no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 17903 HEC ND . ND . . N . . N 0 . . . . yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 17903 HEC C1D . C1D . . C . . N 0 . . . . yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 17903 HEC C2D . C2D . . C . . N 0 . . . . yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 17903 HEC C3D . C3D . . C . . N 0 . . . . yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 17903 HEC C4D . C4D . . C . . N 0 . . . . yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 17903 HEC CMD . CMD . . C . . N 0 . . . . no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 17903 HEC CAD . CAD . . C . . N 0 . . . . no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 17903 HEC CBD . CBD . . C . . N 0 . . . . no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 17903 HEC CGD . CGD . . C . . N 0 . . . . no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 17903 HEC O1D . O1D . . O . . N 0 . . . . no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 17903 HEC O2D . O2D . . O . . N 0 . . . . no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 17903 HEC HHA . HHA . . H . . N 0 . . . . no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 17903 HEC HHB . HHB . . H . . N 0 . . . . no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 17903 HEC HHC . HHC . . H . . N 0 . . . . no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 17903 HEC HHD . HHD . . H . . N 0 . . . . no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 17903 HEC HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 17903 HEC HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 17903 HEC HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 17903 HEC HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 17903 HEC HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 17903 HEC HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 17903 HEC HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 17903 HEC H2A . H2A . . H . . N 0 . . . . no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 17903 HEC HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 17903 HEC HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 17903 HEC HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 17903 HEC HAB . HAB . . H . . N 0 . . . . no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 17903 HEC HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 17903 HEC HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 17903 HEC HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 17903 HEC HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 17903 HEC HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 17903 HEC HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 17903 HEC HAC . HAC . . H . . N 0 . . . . no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 17903 HEC HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 17903 HEC HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 17903 HEC HBC3 . HBC3 . . H . . N 0 . . . . no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 17903 HEC HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 17903 HEC HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 17903 HEC HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 17903 HEC HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 17903 HEC HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 17903 HEC HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 17903 HEC HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 17903 HEC H2D . H2D . . H . . N 0 . . . . no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 17903 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 . 17903 HEC 2 . SING FE NB no N 2 . 17903 HEC 3 . SING FE NC no N 3 . 17903 HEC 4 . SING FE ND no N 4 . 17903 HEC 5 . DOUB CHA C1A no N 5 . 17903 HEC 6 . SING CHA C4D no N 6 . 17903 HEC 7 . SING CHA HHA no N 7 . 17903 HEC 8 . DOUB CHB C4A no N 8 . 17903 HEC 9 . SING CHB C1B no N 9 . 17903 HEC 10 . SING CHB HHB no N 10 . 17903 HEC 11 . DOUB CHC C4B no N 11 . 17903 HEC 12 . SING CHC C1C no N 12 . 17903 HEC 13 . SING CHC HHC no N 13 . 17903 HEC 14 . DOUB CHD C4C no N 14 . 17903 HEC 15 . SING CHD C1D no N 15 . 17903 HEC 16 . SING CHD HHD no N 16 . 17903 HEC 17 . SING NA C1A yes N 17 . 17903 HEC 18 . SING NA C4A yes N 18 . 17903 HEC 19 . SING C1A C2A yes N 19 . 17903 HEC 20 . DOUB C2A C3A yes N 20 . 17903 HEC 21 . SING C2A CAA no N 21 . 17903 HEC 22 . SING C3A C4A yes N 22 . 17903 HEC 23 . SING C3A CMA no N 23 . 17903 HEC 24 . SING CMA HMA1 no N 24 . 17903 HEC 25 . SING CMA HMA2 no N 25 . 17903 HEC 26 . SING CMA HMA3 no N 26 . 17903 HEC 27 . SING CAA CBA no N 27 . 17903 HEC 28 . SING CAA HAA1 no N 28 . 17903 HEC 29 . SING CAA HAA2 no N 29 . 17903 HEC 30 . SING CBA CGA no N 30 . 17903 HEC 31 . SING CBA HBA1 no N 31 . 17903 HEC 32 . SING CBA HBA2 no N 32 . 17903 HEC 33 . DOUB CGA O1A no N 33 . 17903 HEC 34 . SING CGA O2A no N 34 . 17903 HEC 35 . SING O2A H2A no N 35 . 17903 HEC 36 . SING NB C1B yes N 36 . 17903 HEC 37 . SING NB C4B yes N 37 . 17903 HEC 38 . DOUB C1B C2B yes N 38 . 17903 HEC 39 . SING C2B C3B yes N 39 . 17903 HEC 40 . SING C2B CMB no N 40 . 17903 HEC 41 . SING C3B C4B yes N 41 . 17903 HEC 42 . DOUB C3B CAB no E 42 . 17903 HEC 43 . SING CMB HMB1 no N 43 . 17903 HEC 44 . SING CMB HMB2 no N 44 . 17903 HEC 45 . SING CMB HMB3 no N 45 . 17903 HEC 46 . SING CAB CBB no N 46 . 17903 HEC 47 . SING CAB HAB no N 47 . 17903 HEC 48 . SING CBB HBB1 no N 48 . 17903 HEC 49 . SING CBB HBB2 no N 49 . 17903 HEC 50 . SING CBB HBB3 no N 50 . 17903 HEC 51 . SING NC C1C yes N 51 . 17903 HEC 52 . SING NC C4C yes N 52 . 17903 HEC 53 . DOUB C1C C2C yes N 53 . 17903 HEC 54 . SING C2C C3C yes N 54 . 17903 HEC 55 . SING C2C CMC no N 55 . 17903 HEC 56 . SING C3C C4C yes N 56 . 17903 HEC 57 . DOUB C3C CAC no E 57 . 17903 HEC 58 . SING CMC HMC1 no N 58 . 17903 HEC 59 . SING CMC HMC2 no N 59 . 17903 HEC 60 . SING CMC HMC3 no N 60 . 17903 HEC 61 . SING CAC CBC no N 61 . 17903 HEC 62 . SING CAC HAC no N 62 . 17903 HEC 63 . SING CBC HBC1 no N 63 . 17903 HEC 64 . SING CBC HBC2 no N 64 . 17903 HEC 65 . SING CBC HBC3 no N 65 . 17903 HEC 66 . SING ND C1D yes N 66 . 17903 HEC 67 . SING ND C4D yes N 67 . 17903 HEC 68 . DOUB C1D C2D yes N 68 . 17903 HEC 69 . SING C2D C3D yes N 69 . 17903 HEC 70 . SING C2D CMD no N 70 . 17903 HEC 71 . DOUB C3D C4D yes N 71 . 17903 HEC 72 . SING C3D CAD no N 72 . 17903 HEC 73 . SING CMD HMD1 no N 73 . 17903 HEC 74 . SING CMD HMD2 no N 74 . 17903 HEC 75 . SING CMD HMD3 no N 75 . 17903 HEC 76 . SING CAD CBD no N 76 . 17903 HEC 77 . SING CAD HAD1 no N 77 . 17903 HEC 78 . SING CAD HAD2 no N 78 . 17903 HEC 79 . SING CBD CGD no N 79 . 17903 HEC 80 . SING CBD HBD1 no N 80 . 17903 HEC 81 . SING CBD HBD2 no N 81 . 17903 HEC 82 . DOUB CGD O1D no N 82 . 17903 HEC 83 . SING CGD O2D no N 83 . 17903 HEC 84 . SING O2D H2D no N 84 . 17903 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17903 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Iso-1-cytochrome 'natural abundance' . . 1 $Iso-1-cytochrome . . 1 . . mM . . . . 17903 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17903 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17903 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17903 _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 Iso-1-cytochrome 'natural abundance' . . 1 $Iso-1-cytochrome . . 1 . . mM . . . . 17903 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17903 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 17903 _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 17903 1 pH 7.0 . pH 17903 1 pressure 1 . atm 17903 1 temperature 293 . K 17903 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17903 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17903 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17903 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17903 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17903 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17903 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17903 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17903 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17903 3 'structure solution' 17903 3 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 17903 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 17903 _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 Varian INOVA . 600 . . . 17903 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 17903 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17903 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17903 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17903 1 4 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17903 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17903 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17903 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17903 _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 . . . . . . . . . 17903 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 17903 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D DQF-COSY' . . . 17903 1 2 '2D 1H-1H NOESY' . . . 17903 1 3 '2D 1H-1H TOCSY' . . . 17903 1 4 '2D DQF-COSY' . . . 17903 1 5 '2D 1H-1H NOESY' . . . 17903 1 6 '2D 1H-1H TOCSY' . . . 17903 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 3 3 PHE H H 1 7.737 0.001 . . . . . A -3 PHE H . 17903 1 2 . 1 1 3 3 PHE HA H 1 4.278 0.002 . . . . . A -3 PHE HA . 17903 1 3 . 1 1 3 3 PHE HB2 H 1 2.615 0.005 . . . . . A -3 PHE HB2 . 17903 1 4 . 1 1 3 3 PHE HB3 H 1 2.825 0.010 . . . . . A -3 PHE HB3 . 17903 1 5 . 1 1 3 3 PHE HD1 H 1 7.019 0.010 . . . . . A -3 PHE HD1 . 17903 1 6 . 1 1 3 3 PHE HE1 H 1 7.197 0.011 . . . . . A -3 PHE HE1 . 17903 1 7 . 1 1 3 3 PHE HZ H 1 7.123 0.003 . . . . . A -3 PHE HZ . 17903 1 8 . 1 1 4 4 LYS H H 1 6.597 0.003 . . . . . A -2 LYS H . 17903 1 9 . 1 1 4 4 LYS HA H 1 3.792 0.001 . . . . . A -2 LYS HA . 17903 1 10 . 1 1 4 4 LYS HB2 H 1 1.277 0.002 . . . . . A -2 LYS HB2 . 17903 1 11 . 1 1 4 4 LYS HG2 H 1 1.128 0.014 . . . . . A -2 LYS HG2 . 17903 1 12 . 1 1 4 4 LYS HD2 H 1 1.388 0.002 . . . . . A -2 LYS HD2 . 17903 1 13 . 1 1 4 4 LYS HE2 H 1 2.811 0.001 . . . . . A -2 LYS HE2 . 17903 1 14 . 1 1 5 5 ALA H H 1 7.737 0.001 . . . . . A -1 ALA H . 17903 1 15 . 1 1 5 5 ALA HA H 1 3.784 0.007 . . . . . A -1 ALA HA . 17903 1 16 . 1 1 5 5 ALA HB1 H 1 1.238 0.003 . . . . . A -1 ALA HB1 . 17903 1 17 . 1 1 5 5 ALA HB2 H 1 1.238 0.003 . . . . . A -1 ALA HB2 . 17903 1 18 . 1 1 5 5 ALA HB3 H 1 1.238 0.003 . . . . . A -1 ALA HB3 . 17903 1 19 . 1 1 6 6 GLY H H 1 8.161 0.004 . . . . . A 1 GLY H . 17903 1 20 . 1 1 6 6 GLY HA2 H 1 4.277 0.011 . . . . . A 1 GLY HA2 . 17903 1 21 . 1 1 6 6 GLY HA3 H 1 3.393 0.000 . . . . . A 1 GLY HA3 . 17903 1 22 . 1 1 7 7 SER H H 1 9.365 0.003 . . . . . A 2 SER H . 17903 1 23 . 1 1 7 7 SER HA H 1 3.982 0.004 . . . . . A 2 SER HA . 17903 1 24 . 1 1 7 7 SER HB2 H 1 3.378 0.018 . . . . . A 2 SER HB2 . 17903 1 25 . 1 1 7 7 SER HB3 H 1 3.567 0.002 . . . . . A 2 SER HB3 . 17903 1 26 . 1 1 8 8 ALA H H 1 8.961 0.012 . . . . . A 3 ALA H . 17903 1 27 . 1 1 8 8 ALA HA H 1 4.116 0.008 . . . . . A 3 ALA HA . 17903 1 28 . 1 1 8 8 ALA HB1 H 1 1.539 0.002 . . . . . A 3 ALA HB1 . 17903 1 29 . 1 1 8 8 ALA HB2 H 1 1.539 0.002 . . . . . A 3 ALA HB2 . 17903 1 30 . 1 1 8 8 ALA HB3 H 1 1.539 0.002 . . . . . A 3 ALA HB3 . 17903 1 31 . 1 1 9 9 LYS H H 1 8.198 0.005 . . . . . A 4 LYS H . 17903 1 32 . 1 1 9 9 LYS HA H 1 4.325 0.004 . . . . . A 4 LYS HA . 17903 1 33 . 1 1 9 9 LYS HB2 H 1 1.657 0.000 . . . . . A 4 LYS HB2 . 17903 1 34 . 1 1 9 9 LYS HG2 H 1 1.281 0.000 . . . . . A 4 LYS HG2 . 17903 1 35 . 1 1 9 9 LYS HE2 H 1 2.869 0.015 . . . . . A 4 LYS HE2 . 17903 1 36 . 1 1 9 9 LYS HE3 H 1 2.798 0.000 . . . . . A 4 LYS HE3 . 17903 1 37 . 1 1 10 10 LYS H H 1 7.710 0.003 . . . . . A 5 LYS H . 17903 1 38 . 1 1 10 10 LYS HA H 1 4.032 0.003 . . . . . A 5 LYS HA . 17903 1 39 . 1 1 10 10 LYS HB2 H 1 1.448 0.001 . . . . . A 5 LYS HB2 . 17903 1 40 . 1 1 10 10 LYS HB3 H 1 1.680 0.002 . . . . . A 5 LYS HB3 . 17903 1 41 . 1 1 10 10 LYS HG2 H 1 0.932 0.002 . . . . . A 5 LYS HG2 . 17903 1 42 . 1 1 11 11 GLY H H 1 8.619 0.008 . . . . . A 6 GLY H . 17903 1 43 . 1 1 11 11 GLY HA2 H 1 3.836 0.006 . . . . . A 6 GLY HA2 . 17903 1 44 . 1 1 11 11 GLY HA3 H 1 4.012 0.004 . . . . . A 6 GLY HA3 . 17903 1 45 . 1 1 12 12 ALA H H 1 7.907 0.007 . . . . . A 7 ALA H . 17903 1 46 . 1 1 12 12 ALA HA H 1 2.184 0.002 . . . . . A 7 ALA HA . 17903 1 47 . 1 1 12 12 ALA HB1 H 1 1.111 0.003 . . . . . A 7 ALA HB1 . 17903 1 48 . 1 1 12 12 ALA HB2 H 1 1.111 0.003 . . . . . A 7 ALA HB2 . 17903 1 49 . 1 1 12 12 ALA HB3 H 1 1.111 0.003 . . . . . A 7 ALA HB3 . 17903 1 50 . 1 1 13 13 THR H H 1 7.159 0.008 . . . . . A 8 THR H . 17903 1 51 . 1 1 13 13 THR HA H 1 4.095 0.006 . . . . . A 8 THR HA . 17903 1 52 . 1 1 13 13 THR HB H 1 3.801 0.005 . . . . . A 8 THR HB . 17903 1 53 . 1 1 13 13 THR HG21 H 1 1.166 0.003 . . . . . A 8 THR HG21 . 17903 1 54 . 1 1 13 13 THR HG22 H 1 1.166 0.003 . . . . . A 8 THR HG22 . 17903 1 55 . 1 1 13 13 THR HG23 H 1 1.166 0.003 . . . . . A 8 THR HG23 . 17903 1 56 . 1 1 14 14 LEU H H 1 7.867 0.005 . . . . . A 9 LEU H . 17903 1 57 . 1 1 14 14 LEU HA H 1 3.744 0.006 . . . . . A 9 LEU HA . 17903 1 58 . 1 1 14 14 LEU HB3 H 1 1.739 0.004 . . . . . A 9 LEU HB3 . 17903 1 59 . 1 1 14 14 LEU HG H 1 1.450 0.008 . . . . . A 9 LEU HG . 17903 1 60 . 1 1 14 14 LEU HD11 H 1 0.475 0.000 . . . . . A 9 LEU HD11 . 17903 1 61 . 1 1 14 14 LEU HD12 H 1 0.475 0.000 . . . . . A 9 LEU HD12 . 17903 1 62 . 1 1 14 14 LEU HD13 H 1 0.475 0.000 . . . . . A 9 LEU HD13 . 17903 1 63 . 1 1 14 14 LEU HD21 H 1 0.762 0.012 . . . . . A 9 LEU HD21 . 17903 1 64 . 1 1 14 14 LEU HD22 H 1 0.762 0.012 . . . . . A 9 LEU HD22 . 17903 1 65 . 1 1 14 14 LEU HD23 H 1 0.762 0.012 . . . . . A 9 LEU HD23 . 17903 1 66 . 1 1 15 15 PHE H H 1 8.400 0.005 . . . . . A 10 PHE H . 17903 1 67 . 1 1 15 15 PHE HA H 1 3.778 0.011 . . . . . A 10 PHE HA . 17903 1 68 . 1 1 15 15 PHE HB2 H 1 3.160 0.005 . . . . . A 10 PHE HB2 . 17903 1 69 . 1 1 15 15 PHE HB3 H 1 2.658 0.004 . . . . . A 10 PHE HB3 . 17903 1 70 . 1 1 15 15 PHE HD2 H 1 7.162 0.009 . . . . . A 10 PHE HD2 . 17903 1 71 . 1 1 15 15 PHE HE2 H 1 7.812 0.009 . . . . . A 10 PHE HE2 . 17903 1 72 . 1 1 15 15 PHE HZ H 1 8.493 0.06 . . . . . A 10 PHE HZ . 17903 1 73 . 1 1 16 16 LYS H H 1 8.101 0.012 . . . . . A 11 LYS H . 17903 1 74 . 1 1 16 16 LYS HA H 1 4.240 0.007 . . . . . A 11 LYS HA . 17903 1 75 . 1 1 16 16 LYS HB2 H 1 1.829 0.008 . . . . . A 11 LYS HB2 . 17903 1 76 . 1 1 16 16 LYS HB3 H 1 2.175 0.006 . . . . . A 11 LYS HB3 . 17903 1 77 . 1 1 16 16 LYS HG2 H 1 1.476 0.009 . . . . . A 11 LYS HG2 . 17903 1 78 . 1 1 16 16 LYS HE2 H 1 3.101 0.000 . . . . . A 11 LYS HE2 . 17903 1 79 . 1 1 17 17 THR H H 1 7.740 0.003 . . . . . A 12 THR H . 17903 1 80 . 1 1 17 17 THR HA H 1 4.240 0.002 . . . . . A 12 THR HA . 17903 1 81 . 1 1 17 17 THR HB H 1 4.038 0.004 . . . . . A 12 THR HB . 17903 1 82 . 1 1 17 17 THR HG21 H 1 1.268 0.003 . . . . . A 12 THR HG21 . 17903 1 83 . 1 1 17 17 THR HG22 H 1 1.268 0.003 . . . . . A 12 THR HG22 . 17903 1 84 . 1 1 17 17 THR HG23 H 1 1.268 0.003 . . . . . A 12 THR HG23 . 17903 1 85 . 1 1 18 18 ARG H H 1 8.200 0.003 . . . . . A 13 ARG H . 17903 1 86 . 1 1 18 18 ARG HA H 1 4.557 0.004 . . . . . A 13 ARG HA . 17903 1 87 . 1 1 18 18 ARG HB2 H 1 1.087 0.006 . . . . . A 13 ARG HB2 . 17903 1 88 . 1 1 18 18 ARG HB3 H 1 1.374 0.009 . . . . . A 13 ARG HB3 . 17903 1 89 . 1 1 18 18 ARG HG2 H 1 1.733 0.001 . . . . . A 13 ARG HG2 . 17903 1 90 . 1 1 18 18 ARG HG3 H 1 1.264 0.008 . . . . . A 13 ARG HG3 . 17903 1 91 . 1 1 19 19 CYS H H 1 7.743 0.006 . . . . . A 14 CYS H . 17903 1 92 . 1 1 19 19 CYS HA H 1 1.474 0.003 . . . . . A 14 CYS HA . 17903 1 93 . 1 1 19 19 CYS HB2 H 1 2.933 0.007 . . . . . A 14 CYS HB2 . 17903 1 94 . 1 1 19 19 CYS HB3 H 1 2.814 0.002 . . . . . A 14 CYS HB3 . 17903 1 95 . 1 1 20 20 LEU H H 1 8.143 0.003 . . . . . A 15 LEU H . 17903 1 96 . 1 1 20 20 LEU HA H 1 6.244 0.002 . . . . . A 15 LEU HA . 17903 1 97 . 1 1 20 20 LEU HB2 H 1 2.918 0.003 . . . . . A 15 LEU HB2 . 17903 1 98 . 1 1 20 20 LEU HB3 H 1 3.242 0.009 . . . . . A 15 LEU HB3 . 17903 1 99 . 1 1 20 20 LEU HG H 1 2.364 0.004 . . . . . A 15 LEU HG . 17903 1 100 . 1 1 20 20 LEU HD11 H 1 2.019 0.010 . . . . . A 15 LEU HD11 . 17903 1 101 . 1 1 20 20 LEU HD12 H 1 2.019 0.010 . . . . . A 15 LEU HD12 . 17903 1 102 . 1 1 20 20 LEU HD13 H 1 2.019 0.010 . . . . . A 15 LEU HD13 . 17903 1 103 . 1 1 20 20 LEU HD21 H 1 1.435 0.039 . . . . . A 15 LEU HD21 . 17903 1 104 . 1 1 20 20 LEU HD22 H 1 1.435 0.039 . . . . . A 15 LEU HD22 . 17903 1 105 . 1 1 20 20 LEU HD23 H 1 1.435 0.039 . . . . . A 15 LEU HD23 . 17903 1 106 . 1 1 21 21 GLN H H 1 9.961 0.001 . . . . . A 16 GLN H . 17903 1 107 . 1 1 21 21 GLN HA H 1 4.832 0.000 . . . . . A 16 GLN HA . 17903 1 108 . 1 1 21 21 GLN HB2 H 1 2.677 0.002 . . . . . A 16 GLN HB2 . 17903 1 109 . 1 1 21 21 GLN HG2 H 1 2.831 0.000 . . . . . A 16 GLN HG2 . 17903 1 110 . 1 1 21 21 GLN HG3 H 1 2.945 0.003 . . . . . A 16 GLN HG3 . 17903 1 111 . 1 1 21 21 GLN HE21 H 1 6.930 0.000 . . . . . A 16 GLN HE21 . 17903 1 112 . 1 1 21 21 GLN HE22 H 1 7.439 0.000 . . . . . A 16 GLN HE22 . 17903 1 113 . 1 1 22 22 CYS H H 1 9.961 0.009 . . . . . A 17 CYS H . 17903 1 114 . 1 1 22 22 CYS HA H 1 5.661 0.004 . . . . . A 17 CYS HA . 17903 1 115 . 1 1 22 22 CYS HB2 H 1 2.220 0.007 . . . . . A 17 CYS HB2 . 17903 1 116 . 1 1 22 22 CYS HB3 H 1 2.491 0.009 . . . . . A 17 CYS HB3 . 17903 1 117 . 1 1 23 23 HIS H H 1 10.592 0.017 . . . . . A 18 HIS H . 17903 1 118 . 1 1 23 23 HIS HA H 1 8.523 0.009 . . . . . A 18 HIS HA . 17903 1 119 . 1 1 23 23 HIS HB2 H 1 9.167 0.009 . . . . . A 18 HIS HB2 . 17903 1 120 . 1 1 23 23 HIS HB3 H 1 13.912 0.011 . . . . . A 18 HIS HB3 . 17903 1 121 . 1 1 23 23 HIS HD1 H 1 12.190 0.009 . . . . . A 18 HIS HD1 . 17903 1 122 . 1 1 23 23 HIS HD2 H 1 19.304 0.012 . . . . . A 18 HIS HD2 . 17903 1 123 . 1 1 23 23 HIS HE1 H 1 -11.98 0.000 . . . . . A 18 HIS HE1 . 17903 1 124 . 1 1 24 24 THR H H 1 10.271 0.010 . . . . . A 19 THR H . 17903 1 125 . 1 1 24 24 THR HA H 1 6.076 0.011 . . . . . A 19 THR HA . 17903 1 126 . 1 1 24 24 THR HB H 1 5.401 0.009 . . . . . A 19 THR HB . 17903 1 127 . 1 1 24 24 THR HG21 H 1 2.158 0.008 . . . . . A 19 THR HG21 . 17903 1 128 . 1 1 24 24 THR HG22 H 1 2.158 0.008 . . . . . A 19 THR HG22 . 17903 1 129 . 1 1 24 24 THR HG23 H 1 2.158 0.008 . . . . . A 19 THR HG23 . 17903 1 130 . 1 1 25 25 VAL H H 1 9.167 0.013 . . . . . A 20 VAL H . 17903 1 131 . 1 1 25 25 VAL HA H 1 4.851 0.011 . . . . . A 20 VAL HA . 17903 1 132 . 1 1 25 25 VAL HB H 1 2.168 0.007 . . . . . A 20 VAL HB . 17903 1 133 . 1 1 25 25 VAL HG11 H 1 0.445 0.011 . . . . . A 20 VAL HG11 . 17903 1 134 . 1 1 25 25 VAL HG12 H 1 0.445 0.011 . . . . . A 20 VAL HG12 . 17903 1 135 . 1 1 25 25 VAL HG13 H 1 0.445 0.011 . . . . . A 20 VAL HG13 . 17903 1 136 . 1 1 25 25 VAL HG21 H 1 0.753 0.010 . . . . . A 20 VAL HG21 . 17903 1 137 . 1 1 25 25 VAL HG22 H 1 0.753 0.010 . . . . . A 20 VAL HG22 . 17903 1 138 . 1 1 25 25 VAL HG23 H 1 0.753 0.010 . . . . . A 20 VAL HG23 . 17903 1 139 . 1 1 26 26 GLU H H 1 9.353 0.011 . . . . . A 21 GLU H . 17903 1 140 . 1 1 26 26 GLU HA H 1 4.468 0.013 . . . . . A 21 GLU HA . 17903 1 141 . 1 1 26 26 GLU HB2 H 1 2.193 0.008 . . . . . A 21 GLU HB2 . 17903 1 142 . 1 1 26 26 GLU HB3 H 1 2.400 0.001 . . . . . A 21 GLU HB3 . 17903 1 143 . 1 1 26 26 GLU HG2 H 1 2.646 0.009 . . . . . A 21 GLU HG2 . 17903 1 144 . 1 1 26 26 GLU HG3 H 1 2.800 0.013 . . . . . A 21 GLU HG3 . 17903 1 145 . 1 1 27 27 LYS H H 1 9.566 0.012 . . . . . A 22 LYS H . 17903 1 146 . 1 1 27 27 LYS HA H 1 3.797 0.005 . . . . . A 22 LYS HA . 17903 1 147 . 1 1 27 27 LYS HB2 H 1 1.792 0.000 . . . . . A 22 LYS HB2 . 17903 1 148 . 1 1 27 27 LYS HG2 H 1 1.125 0.000 . . . . . A 22 LYS HG2 . 17903 1 149 . 1 1 27 27 LYS HG3 H 1 1.297 0.000 . . . . . A 22 LYS HG3 . 17903 1 150 . 1 1 27 27 LYS HD2 H 1 1.545 0.000 . . . . . A 22 LYS HD2 . 17903 1 151 . 1 1 28 28 GLY H H 1 9.546 0.008 . . . . . A 23 GLY H . 17903 1 152 . 1 1 28 28 GLY HA2 H 1 3.803 0.010 . . . . . A 23 GLY HA2 . 17903 1 153 . 1 1 28 28 GLY HA3 H 1 4.093 0.009 . . . . . A 23 GLY HA3 . 17903 1 154 . 1 1 29 29 GLY H H 1 8.353 0.012 . . . . . A 24 GLY H . 17903 1 155 . 1 1 29 29 GLY HA2 H 1 3.776 0.022 . . . . . A 24 GLY HA2 . 17903 1 156 . 1 1 29 29 GLY HA3 H 1 4.374 0.014 . . . . . A 24 GLY HA3 . 17903 1 157 . 1 1 30 30 PRO HA H 1 4.557 0.009 . . . . . A 25 PRO HA . 17903 1 158 . 1 1 30 30 PRO HB2 H 1 2.191 0.019 . . . . . A 25 PRO HB2 . 17903 1 159 . 1 1 30 30 PRO HB3 H 1 2.336 0.021 . . . . . A 25 PRO HB3 . 17903 1 160 . 1 1 30 30 PRO HG2 H 1 1.919 0.000 . . . . . A 25 PRO HG2 . 17903 1 161 . 1 1 30 30 PRO HG3 H 1 2.054 0.018 . . . . . A 25 PRO HG3 . 17903 1 162 . 1 1 30 30 PRO HD2 H 1 3.466 0.012 . . . . . A 25 PRO HD2 . 17903 1 163 . 1 1 31 31 HIS HA H 1 4.856 0.024 . . . . . A 26 HIS HA . 17903 1 164 . 1 1 31 31 HIS HB2 H 1 2.815 0.021 . . . . . A 26 HIS HB2 . 17903 1 165 . 1 1 31 31 HIS HB3 H 1 3.020 0.055 . . . . . A 26 HIS HB3 . 17903 1 166 . 1 1 31 31 HIS HD2 H 1 7.186 0.012 . . . . . A 26 HIS HD2 . 17903 1 167 . 1 1 31 31 HIS HE2 H 1 7.721 0.013 . . . . . A 26 HIS HE2 . 17903 1 168 . 1 1 32 32 LYS H H 1 8.395 0.012 . . . . . A 27 LYS H . 17903 1 169 . 1 1 32 32 LYS HB2 H 1 1.805 0.011 . . . . . A 27 LYS HB2 . 17903 1 170 . 1 1 32 32 LYS HB3 H 1 2.367 0.000 . . . . . A 27 LYS HB3 . 17903 1 171 . 1 1 32 32 LYS HG2 H 1 1.231 0.005 . . . . . A 27 LYS HG2 . 17903 1 172 . 1 1 33 33 VAL H H 1 7.759 0.007 . . . . . A 28 VAL H . 17903 1 173 . 1 1 33 33 VAL HA H 1 3.315 0.006 . . . . . A 28 VAL HA . 17903 1 174 . 1 1 33 33 VAL HB H 1 1.371 0.018 . . . . . A 28 VAL HB . 17903 1 175 . 1 1 33 33 VAL HG11 H 1 -0.623 0.012 . . . . . A 28 VAL HG11 . 17903 1 176 . 1 1 33 33 VAL HG12 H 1 -0.623 0.012 . . . . . A 28 VAL HG12 . 17903 1 177 . 1 1 33 33 VAL HG13 H 1 -0.623 0.012 . . . . . A 28 VAL HG13 . 17903 1 178 . 1 1 33 33 VAL HG21 H 1 0.808 0.016 . . . . . A 28 VAL HG21 . 17903 1 179 . 1 1 33 33 VAL HG22 H 1 0.808 0.016 . . . . . A 28 VAL HG22 . 17903 1 180 . 1 1 33 33 VAL HG23 H 1 0.808 0.016 . . . . . A 28 VAL HG23 . 17903 1 181 . 1 1 34 34 GLY H H 1 7.665 0.014 . . . . . A 29 GLY H . 17903 1 182 . 1 1 34 34 GLY HA2 H 1 -2.778 0.019 . . . . . A 29 GLY HA2 . 17903 1 183 . 1 1 34 34 GLY HA3 H 1 -0.273 0.016 . . . . . A 29 GLY HA3 . 17903 1 184 . 1 1 35 35 PRO HA H 1 3.934 0.021 . . . . . A 30 PRO HA . 17903 1 185 . 1 1 35 35 PRO HB2 H 1 -0.244 0.031 . . . . . A 30 PRO HB2 . 17903 1 186 . 1 1 35 35 PRO HB3 H 1 1.340 0.025 . . . . . A 30 PRO HB3 . 17903 1 187 . 1 1 35 35 PRO HG2 H 1 -0.634 0.035 . . . . . A 30 PRO HG2 . 17903 1 188 . 1 1 35 35 PRO HD2 H 1 -0.758 0.023 . . . . . A 30 PRO HD2 . 17903 1 189 . 1 1 35 35 PRO HD3 H 1 -3.078 0.008 . . . . . A 30 PRO HD3 . 17903 1 190 . 1 1 36 36 ASN H H 1 9.976 0.010 . . . . . A 31 ASN H . 17903 1 191 . 1 1 36 36 ASN HA H 1 6.160 0.018 . . . . . A 31 ASN HA . 17903 1 192 . 1 1 36 36 ASN HB2 H 1 2.477 0.005 . . . . . A 31 ASN HB2 . 17903 1 193 . 1 1 36 36 ASN HB3 H 1 2.954 0.010 . . . . . A 31 ASN HB3 . 17903 1 194 . 1 1 36 36 ASN HD21 H 1 8.029 0.011 . . . . . A 31 ASN HD21 . 17903 1 195 . 1 1 36 36 ASN HD22 H 1 8.337 0.011 . . . . . A 31 ASN HD22 . 17903 1 196 . 1 1 37 37 LEU H H 1 9.635 0.018 . . . . . A 32 LEU H . 17903 1 197 . 1 1 37 37 LEU HA H 1 4.760 0.009 . . . . . A 32 LEU HA . 17903 1 198 . 1 1 37 37 LEU HB2 H 1 1.992 0.011 . . . . . A 32 LEU HB2 . 17903 1 199 . 1 1 37 37 LEU HB3 H 1 2.379 0.008 . . . . . A 32 LEU HB3 . 17903 1 200 . 1 1 37 37 LEU HD11 H 1 0.991 0.013 . . . . . A 32 LEU HD11 . 17903 1 201 . 1 1 37 37 LEU HD12 H 1 0.991 0.013 . . . . . A 32 LEU HD12 . 17903 1 202 . 1 1 37 37 LEU HD13 H 1 0.991 0.013 . . . . . A 32 LEU HD13 . 17903 1 203 . 1 1 37 37 LEU HD21 H 1 0.595 0.011 . . . . . A 32 LEU HD21 . 17903 1 204 . 1 1 37 37 LEU HD22 H 1 0.595 0.011 . . . . . A 32 LEU HD22 . 17903 1 205 . 1 1 37 37 LEU HD23 H 1 0.595 0.011 . . . . . A 32 LEU HD23 . 17903 1 206 . 1 1 38 38 HIS H H 1 7.334 0.015 . . . . . A 33 HIS H . 17903 1 207 . 1 1 38 38 HIS HA H 1 4.285 0.018 . . . . . A 33 HIS HA . 17903 1 208 . 1 1 38 38 HIS HB2 H 1 3.209 0.006 . . . . . A 33 HIS HB2 . 17903 1 209 . 1 1 38 38 HIS HB3 H 1 3.337 0.013 . . . . . A 33 HIS HB3 . 17903 1 210 . 1 1 39 39 GLY H H 1 9.079 0.008 . . . . . A 34 GLY H . 17903 1 211 . 1 1 39 39 GLY HA2 H 1 3.718 0.003 . . . . . A 34 GLY HA2 . 17903 1 212 . 1 1 39 39 GLY HA3 H 1 3.750 0.005 . . . . . A 34 GLY HA3 . 17903 1 213 . 1 1 40 40 ILE H H 1 7.151 0.015 . . . . . A 35 ILE H . 17903 1 214 . 1 1 40 40 ILE HA H 1 3.604 0.008 . . . . . A 35 ILE HA . 17903 1 215 . 1 1 40 40 ILE HB H 1 1.687 0.006 . . . . . A 35 ILE HB . 17903 1 216 . 1 1 40 40 ILE HG13 H 1 0.462 0.007 . . . . . A 35 ILE HG13 . 17903 1 217 . 1 1 40 40 ILE HG21 H 1 0.168 0.018 . . . . . A 35 ILE HG21 . 17903 1 218 . 1 1 40 40 ILE HG22 H 1 0.168 0.018 . . . . . A 35 ILE HG22 . 17903 1 219 . 1 1 40 40 ILE HG23 H 1 0.168 0.018 . . . . . A 35 ILE HG23 . 17903 1 220 . 1 1 40 40 ILE HD11 H 1 0.107 0.017 . . . . . A 35 ILE HD11 . 17903 1 221 . 1 1 40 40 ILE HD12 H 1 0.107 0.017 . . . . . A 35 ILE HD12 . 17903 1 222 . 1 1 40 40 ILE HD13 H 1 0.107 0.017 . . . . . A 35 ILE HD13 . 17903 1 223 . 1 1 41 41 PHE H H 1 7.787 0.015 . . . . . A 36 PHE H . 17903 1 224 . 1 1 41 41 PHE HA H 1 4.144 0.031 . . . . . A 36 PHE HA . 17903 1 225 . 1 1 41 41 PHE HB2 H 1 2.772 0.004 . . . . . A 36 PHE HB2 . 17903 1 226 . 1 1 41 41 PHE HB3 H 1 2.847 0.003 . . . . . A 36 PHE HB3 . 17903 1 227 . 1 1 41 41 PHE HD1 H 1 6.928 0.020 . . . . . A 36 PHE HD1 . 17903 1 228 . 1 1 41 41 PHE HE1 H 1 6.173 0.010 . . . . . A 36 PHE HE1 . 17903 1 229 . 1 1 41 41 PHE HZ H 1 6.262 0.003 . . . . . A 36 PHE HZ . 17903 1 230 . 1 1 42 42 GLY H H 1 8.679 0.011 . . . . . A 37 GLY H . 17903 1 231 . 1 1 42 42 GLY HA2 H 1 3.618 0.012 . . . . . A 37 GLY HA2 . 17903 1 232 . 1 1 42 42 GLY HA3 H 1 4.185 0.002 . . . . . A 37 GLY HA3 . 17903 1 233 . 1 1 43 43 ARG H H 1 7.793 0.016 . . . . . A 38 ARG H . 17903 1 234 . 1 1 43 43 ARG HB2 H 1 1.715 0.014 . . . . . A 38 ARG HB2 . 17903 1 235 . 1 1 43 43 ARG HG2 H 1 1.984 0.012 . . . . . A 38 ARG HG2 . 17903 1 236 . 1 1 43 43 ARG HD2 H 1 3.151 0.001 . . . . . A 38 ARG HD2 . 17903 1 237 . 1 1 43 43 ARG HD3 H 1 3.324 0.000 . . . . . A 38 ARG HD3 . 17903 1 238 . 1 1 44 44 HIS H H 1 8.030 0.008 . . . . . A 39 HIS H . 17903 1 239 . 1 1 44 44 HIS HA H 1 5.100 0.000 . . . . . A 39 HIS HA . 17903 1 240 . 1 1 44 44 HIS HB2 H 1 2.737 0.015 . . . . . A 39 HIS HB2 . 17903 1 241 . 1 1 44 44 HIS HB3 H 1 2.957 0.007 . . . . . A 39 HIS HB3 . 17903 1 242 . 1 1 44 44 HIS HD1 H 1 6.880 0.013 . . . . . A 39 HIS HD1 . 17903 1 243 . 1 1 44 44 HIS HD2 H 1 6.687 0.008 . . . . . A 39 HIS HD2 . 17903 1 244 . 1 1 44 44 HIS HE1 H 1 7.931 0.011 . . . . . A 39 HIS HE1 . 17903 1 245 . 1 1 45 45 SER H H 1 8.708 0.007 . . . . . A 40 SER H . 17903 1 246 . 1 1 45 45 SER HA H 1 4.374 0.017 . . . . . A 40 SER HA . 17903 1 247 . 1 1 45 45 SER HB2 H 1 3.855 0.013 . . . . . A 40 SER HB2 . 17903 1 248 . 1 1 45 45 SER HB3 H 1 4.040 0.017 . . . . . A 40 SER HB3 . 17903 1 249 . 1 1 46 46 GLY H H 1 8.616 0.021 . . . . . A 41 GLY H . 17903 1 250 . 1 1 46 46 GLY HA2 H 1 1.661 0.016 . . . . . A 41 GLY HA2 . 17903 1 251 . 1 1 46 46 GLY HA3 H 1 3.172 0.013 . . . . . A 41 GLY HA3 . 17903 1 252 . 1 1 47 47 GLN H H 1 7.900 0.015 . . . . . A 42 GLN H . 17903 1 253 . 1 1 47 47 GLN HA H 1 4.251 0.004 . . . . . A 42 GLN HA . 17903 1 254 . 1 1 47 47 GLN HB2 H 1 1.711 0.008 . . . . . A 42 GLN HB2 . 17903 1 255 . 1 1 47 47 GLN HB3 H 1 2.362 0.011 . . . . . A 42 GLN HB3 . 17903 1 256 . 1 1 47 47 GLN HG2 H 1 2.117 0.010 . . . . . A 42 GLN HG2 . 17903 1 257 . 1 1 47 47 GLN HG3 H 1 2.201 0.009 . . . . . A 42 GLN HG3 . 17903 1 258 . 1 1 47 47 GLN HE21 H 1 7.199 0.006 . . . . . A 42 GLN HE21 . 17903 1 259 . 1 1 47 47 GLN HE22 H 1 6.671 0.009 . . . . . A 42 GLN HE22 . 17903 1 260 . 1 1 48 48 ALA H H 1 8.191 0.011 . . . . . A 43 ALA H . 17903 1 261 . 1 1 48 48 ALA HA H 1 4.136 0.004 . . . . . A 43 ALA HA . 17903 1 262 . 1 1 48 48 ALA HB1 H 1 1.287 0.011 . . . . . A 43 ALA HB1 . 17903 1 263 . 1 1 48 48 ALA HB2 H 1 1.287 0.011 . . . . . A 43 ALA HB2 . 17903 1 264 . 1 1 48 48 ALA HB3 H 1 1.287 0.011 . . . . . A 43 ALA HB3 . 17903 1 265 . 1 1 49 49 GLU H H 1 8.663 0.011 . . . . . A 44 GLU H . 17903 1 266 . 1 1 49 49 GLU HA H 1 4.145 0.005 . . . . . A 44 GLU HA . 17903 1 267 . 1 1 49 49 GLU HB2 H 1 2.089 0.001 . . . . . A 44 GLU HB2 . 17903 1 268 . 1 1 49 49 GLU HB3 H 1 2.340 0.000 . . . . . A 44 GLU HB3 . 17903 1 269 . 1 1 49 49 GLU HG2 H 1 2.572 0.004 . . . . . A 44 GLU HG2 . 17903 1 270 . 1 1 49 49 GLU HG3 H 1 2.470 0.003 . . . . . A 44 GLU HG3 . 17903 1 271 . 1 1 50 50 GLY H H 1 7.154 0.003 . . . . . A 45 GLY H . 17903 1 272 . 1 1 50 50 GLY HA2 H 1 3.754 0.014 . . . . . A 45 GLY HA2 . 17903 1 273 . 1 1 50 50 GLY HA3 H 1 4.070 0.017 . . . . . A 45 GLY HA3 . 17903 1 274 . 1 1 51 51 TYR H H 1 6.933 0.003 . . . . . A 46 TYR H . 17903 1 275 . 1 1 51 51 TYR HA H 1 3.699 0.024 . . . . . A 46 TYR HA . 17903 1 276 . 1 1 51 51 TYR HB2 H 1 0.767 0.005 . . . . . A 46 TYR HB2 . 17903 1 277 . 1 1 51 51 TYR HB3 H 1 1.766 0.018 . . . . . A 46 TYR HB3 . 17903 1 278 . 1 1 51 51 TYR HD1 H 1 4.546 0.002 . . . . . A 46 TYR HD1 . 17903 1 279 . 1 1 51 51 TYR HD2 H 1 5.843 0.023 . . . . . A 46 TYR HD2 . 17903 1 280 . 1 1 51 51 TYR HE1 H 1 3.491 0.032 . . . . . A 46 TYR HE1 . 17903 1 281 . 1 1 51 51 TYR HE2 H 1 5.223 0.009 . . . . . A 46 TYR HE2 . 17903 1 282 . 1 1 52 52 SER HA H 1 4.100 0.005 . . . . . A 47 SER HA . 17903 1 283 . 1 1 52 52 SER HB2 H 1 3.149 0.009 . . . . . A 47 SER HB2 . 17903 1 284 . 1 1 52 52 SER HB3 H 1 2.960 0.008 . . . . . A 47 SER HB3 . 17903 1 285 . 1 1 53 53 TYR H H 1 7.563 0.016 . . . . . A 48 TYR H . 17903 1 286 . 1 1 53 53 TYR HA H 1 4.111 0.017 . . . . . A 48 TYR HA . 17903 1 287 . 1 1 53 53 TYR HB2 H 1 2.587 0.010 . . . . . A 48 TYR HB2 . 17903 1 288 . 1 1 53 53 TYR HB3 H 1 3.294 0.020 . . . . . A 48 TYR HB3 . 17903 1 289 . 1 1 53 53 TYR HD1 H 1 6.932 0.005 . . . . . A 48 TYR HD1 . 17903 1 290 . 1 1 54 54 THR H H 1 7.989 0.024 . . . . . A 49 THR H . 17903 1 291 . 1 1 54 54 THR HA H 1 4.265 0.005 . . . . . A 49 THR HA . 17903 1 292 . 1 1 54 54 THR HB H 1 4.528 0.015 . . . . . A 49 THR HB . 17903 1 293 . 1 1 54 54 THR HG21 H 1 1.397 0.013 . . . . . A 49 THR HG21 . 17903 1 294 . 1 1 54 54 THR HG22 H 1 1.397 0.013 . . . . . A 49 THR HG22 . 17903 1 295 . 1 1 54 54 THR HG23 H 1 1.397 0.013 . . . . . A 49 THR HG23 . 17903 1 296 . 1 1 55 55 ASP H H 1 8.714 0.015 . . . . . A 50 ASP H . 17903 1 297 . 1 1 55 55 ASP HA H 1 4.316 0.004 . . . . . A 50 ASP HA . 17903 1 298 . 1 1 55 55 ASP HB2 H 1 2.575 0.009 . . . . . A 50 ASP HB2 . 17903 1 299 . 1 1 55 55 ASP HB3 H 1 2.632 0.013 . . . . . A 50 ASP HB3 . 17903 1 300 . 1 1 56 56 ALA H H 1 8.127 0.022 . . . . . A 51 ALA H . 17903 1 301 . 1 1 56 56 ALA HA H 1 4.120 0.005 . . . . . A 51 ALA HA . 17903 1 302 . 1 1 56 56 ALA HB1 H 1 1.737 0.013 . . . . . A 51 ALA HB1 . 17903 1 303 . 1 1 56 56 ALA HB2 H 1 1.737 0.013 . . . . . A 51 ALA HB2 . 17903 1 304 . 1 1 56 56 ALA HB3 H 1 1.737 0.013 . . . . . A 51 ALA HB3 . 17903 1 305 . 1 1 57 57 ASN H H 1 8.407 0.019 . . . . . A 52 ASN H . 17903 1 306 . 1 1 57 57 ASN HA H 1 4.659 0.007 . . . . . A 52 ASN HA . 17903 1 307 . 1 1 57 57 ASN HB2 H 1 3.152 0.011 . . . . . A 52 ASN HB2 . 17903 1 308 . 1 1 57 57 ASN HB3 H 1 3.075 0.015 . . . . . A 52 ASN HB3 . 17903 1 309 . 1 1 57 57 ASN HD21 H 1 6.846 0.022 . . . . . A 52 ASN HD21 . 17903 1 310 . 1 1 57 57 ASN HD22 H 1 7.471 0.022 . . . . . A 52 ASN HD22 . 17903 1 311 . 1 1 58 58 ILE H H 1 7.643 0.018 . . . . . A 53 ILE H . 17903 1 312 . 1 1 58 58 ILE HA H 1 3.697 0.011 . . . . . A 53 ILE HA . 17903 1 313 . 1 1 58 58 ILE HB H 1 1.695 0.013 . . . . . A 53 ILE HB . 17903 1 314 . 1 1 58 58 ILE HG12 H 1 1.096 0.000 . . . . . A 53 ILE HG12 . 17903 1 315 . 1 1 58 58 ILE HG13 H 1 1.239 0.015 . . . . . A 53 ILE HG13 . 17903 1 316 . 1 1 58 58 ILE HG21 H 1 0.989 0.021 . . . . . A 53 ILE HG21 . 17903 1 317 . 1 1 58 58 ILE HG22 H 1 0.989 0.021 . . . . . A 53 ILE HG22 . 17903 1 318 . 1 1 58 58 ILE HG23 H 1 0.989 0.021 . . . . . A 53 ILE HG23 . 17903 1 319 . 1 1 58 58 ILE HD11 H 1 1.056 0.009 . . . . . A 53 ILE HD11 . 17903 1 320 . 1 1 58 58 ILE HD12 H 1 1.056 0.009 . . . . . A 53 ILE HD12 . 17903 1 321 . 1 1 58 58 ILE HD13 H 1 1.056 0.009 . . . . . A 53 ILE HD13 . 17903 1 322 . 1 1 59 59 LYS H H 1 8.948 0.012 . . . . . A 54 LYS H . 17903 1 323 . 1 1 59 59 LYS HA H 1 4.106 0.015 . . . . . A 54 LYS HA . 17903 1 324 . 1 1 59 59 LYS HB2 H 1 1.761 0.008 . . . . . A 54 LYS HB2 . 17903 1 325 . 1 1 59 59 LYS HB3 H 1 1.538 0.005 . . . . . A 54 LYS HB3 . 17903 1 326 . 1 1 59 59 LYS HG2 H 1 1.373 0.002 . . . . . A 54 LYS HG2 . 17903 1 327 . 1 1 60 60 LYS H H 1 7.419 0.001 . . . . . A 55 LYS H . 17903 1 328 . 1 1 60 60 LYS HA H 1 4.036 0.002 . . . . . A 55 LYS HA . 17903 1 329 . 1 1 60 60 LYS HB2 H 1 1.837 0.004 . . . . . A 55 LYS HB2 . 17903 1 330 . 1 1 60 60 LYS HB3 H 1 2.123 0.009 . . . . . A 55 LYS HB3 . 17903 1 331 . 1 1 60 60 LYS HG2 H 1 1.313 0.033 . . . . . A 55 LYS HG2 . 17903 1 332 . 1 1 61 61 ASN H H 1 7.414 0.000 . . . . . A 56 ASN H . 17903 1 333 . 1 1 61 61 ASN HA H 1 4.301 0.014 . . . . . A 56 ASN HA . 17903 1 334 . 1 1 61 61 ASN HB2 H 1 2.270 0.002 . . . . . A 56 ASN HB2 . 17903 1 335 . 1 1 61 61 ASN HB3 H 1 3.326 0.005 . . . . . A 56 ASN HB3 . 17903 1 336 . 1 1 61 61 ASN HD21 H 1 6.404 0.000 . . . . . A 56 ASN HD21 . 17903 1 337 . 1 1 61 61 ASN HD22 H 1 7.190 0.000 . . . . . A 56 ASN HD22 . 17903 1 338 . 1 1 62 62 VAL H H 1 7.776 0.004 . . . . . A 57 VAL H . 17903 1 339 . 1 1 62 62 VAL HA H 1 3.968 0.013 . . . . . A 57 VAL HA . 17903 1 340 . 1 1 62 62 VAL HB H 1 1.453 0.004 . . . . . A 57 VAL HB . 17903 1 341 . 1 1 62 62 VAL HG11 H 1 0.468 0.009 . . . . . A 57 VAL HG11 . 17903 1 342 . 1 1 62 62 VAL HG12 H 1 0.468 0.009 . . . . . A 57 VAL HG12 . 17903 1 343 . 1 1 62 62 VAL HG13 H 1 0.468 0.009 . . . . . A 57 VAL HG13 . 17903 1 344 . 1 1 62 62 VAL HG21 H 1 0.585 0.010 . . . . . A 57 VAL HG21 . 17903 1 345 . 1 1 62 62 VAL HG22 H 1 0.585 0.010 . . . . . A 57 VAL HG22 . 17903 1 346 . 1 1 62 62 VAL HG23 H 1 0.585 0.010 . . . . . A 57 VAL HG23 . 17903 1 347 . 1 1 63 63 LEU H H 1 8.402 0.011 . . . . . A 58 LEU H . 17903 1 348 . 1 1 63 63 LEU HA H 1 3.782 0.010 . . . . . A 58 LEU HA . 17903 1 349 . 1 1 63 63 LEU HB2 H 1 0.680 0.010 . . . . . A 58 LEU HB2 . 17903 1 350 . 1 1 63 63 LEU HB3 H 1 1.416 0.008 . . . . . A 58 LEU HB3 . 17903 1 351 . 1 1 63 63 LEU HG H 1 1.225 0.007 . . . . . A 58 LEU HG . 17903 1 352 . 1 1 63 63 LEU HD11 H 1 0.466 0.008 . . . . . A 58 LEU HD11 . 17903 1 353 . 1 1 63 63 LEU HD12 H 1 0.466 0.008 . . . . . A 58 LEU HD12 . 17903 1 354 . 1 1 63 63 LEU HD13 H 1 0.466 0.008 . . . . . A 58 LEU HD13 . 17903 1 355 . 1 1 63 63 LEU HD21 H 1 0.563 0.011 . . . . . A 58 LEU HD21 . 17903 1 356 . 1 1 63 63 LEU HD22 H 1 0.563 0.011 . . . . . A 58 LEU HD22 . 17903 1 357 . 1 1 63 63 LEU HD23 H 1 0.563 0.011 . . . . . A 58 LEU HD23 . 17903 1 358 . 1 1 64 64 TRP H H 1 7.766 0.013 . . . . . A 59 TRP H . 17903 1 359 . 1 1 64 64 TRP HB2 H 1 2.339 0.016 . . . . . A 59 TRP HB2 . 17903 1 360 . 1 1 64 64 TRP HB3 H 1 3.567 0.025 . . . . . A 59 TRP HB3 . 17903 1 361 . 1 1 64 64 TRP HD1 H 1 6.972 0.037 . . . . . A 59 TRP HD1 . 17903 1 362 . 1 1 64 64 TRP HE1 H 1 7.469 0.033 . . . . . A 59 TRP HE1 . 17903 1 363 . 1 1 64 64 TRP HE3 H 1 6.680 0.018 . . . . . A 59 TRP HE3 . 17903 1 364 . 1 1 64 64 TRP HZ2 H 1 7.086 0.017 . . . . . A 59 TRP HZ2 . 17903 1 365 . 1 1 64 64 TRP HZ3 H 1 6.874 0.011 . . . . . A 59 TRP HZ3 . 17903 1 366 . 1 1 64 64 TRP HH2 H 1 7.156 0.009 . . . . . A 59 TRP HH2 . 17903 1 367 . 1 1 65 65 ASP H H 1 9.950 0.053 . . . . . A 60 ASP H . 17903 1 368 . 1 1 65 65 ASP HA H 1 4.772 0.002 . . . . . A 60 ASP HA . 17903 1 369 . 1 1 65 65 ASP HB2 H 1 2.939 0.003 . . . . . A 60 ASP HB2 . 17903 1 370 . 1 1 65 65 ASP HB3 H 1 2.677 0.002 . . . . . A 60 ASP HB3 . 17903 1 371 . 1 1 66 66 GLU H H 1 10.010 0.004 . . . . . A 61 GLU H . 17903 1 372 . 1 1 66 66 GLU HA H 1 3.300 0.011 . . . . . A 61 GLU HA . 17903 1 373 . 1 1 66 66 GLU HB2 H 1 1.081 0.013 . . . . . A 61 GLU HB2 . 17903 1 374 . 1 1 66 66 GLU HB3 H 1 1.264 0.012 . . . . . A 61 GLU HB3 . 17903 1 375 . 1 1 66 66 GLU HG2 H 1 0.849 0.018 . . . . . A 61 GLU HG2 . 17903 1 376 . 1 1 67 67 ASN H H 1 8.207 0.011 . . . . . A 62 ASN H . 17903 1 377 . 1 1 67 67 ASN HA H 1 4.567 0.004 . . . . . A 62 ASN HA . 17903 1 378 . 1 1 67 67 ASN HB2 H 1 2.890 0.010 . . . . . A 62 ASN HB2 . 17903 1 379 . 1 1 67 67 ASN HB3 H 1 2.937 0.016 . . . . . A 62 ASN HB3 . 17903 1 380 . 1 1 67 67 ASN HD21 H 1 7.136 0.010 . . . . . A 62 ASN HD21 . 17903 1 381 . 1 1 67 67 ASN HD22 H 1 7.777 0.006 . . . . . A 62 ASN HD22 . 17903 1 382 . 1 1 68 68 ASN H H 1 9.442 0.014 . . . . . A 63 ASN H . 17903 1 383 . 1 1 68 68 ASN HA H 1 4.463 0.021 . . . . . A 63 ASN HA . 17903 1 384 . 1 1 68 68 ASN HB2 H 1 2.869 0.021 . . . . . A 63 ASN HB2 . 17903 1 385 . 1 1 68 68 ASN HB3 H 1 3.062 0.014 . . . . . A 63 ASN HB3 . 17903 1 386 . 1 1 68 68 ASN HD21 H 1 7.320 0.001 . . . . . A 63 ASN HD21 . 17903 1 387 . 1 1 68 68 ASN HD22 H 1 7.023 0.014 . . . . . A 63 ASN HD22 . 17903 1 388 . 1 1 69 69 MET H H 1 8.891 0.018 . . . . . A 64 MET H . 17903 1 389 . 1 1 69 69 MET HA H 1 4.330 0.026 . . . . . A 64 MET HA . 17903 1 390 . 1 1 69 69 MET HB2 H 1 2.074 0.011 . . . . . A 64 MET HB2 . 17903 1 391 . 1 1 69 69 MET HB3 H 1 2.341 0.013 . . . . . A 64 MET HB3 . 17903 1 392 . 1 1 69 69 MET HG2 H 1 1.642 0.007 . . . . . A 64 MET HG2 . 17903 1 393 . 1 1 69 69 MET HG3 H 1 1.750 0.015 . . . . . A 64 MET HG3 . 17903 1 394 . 1 1 69 69 MET HE1 H 1 -0.524 0.054 . . . . . A 64 MET HE1 . 17903 1 395 . 1 1 69 69 MET HE2 H 1 -0.524 0.054 . . . . . A 64 MET HE2 . 17903 1 396 . 1 1 69 69 MET HE3 H 1 -0.524 0.054 . . . . . A 64 MET HE3 . 17903 1 397 . 1 1 70 70 SER H H 1 7.660 0.009 . . . . . A 65 SER H . 17903 1 398 . 1 1 70 70 SER HA H 1 3.572 0.026 . . . . . A 65 SER HA . 17903 1 399 . 1 1 70 70 SER HB2 H 1 3.921 0.001 . . . . . A 65 SER HB2 . 17903 1 400 . 1 1 70 70 SER HB3 H 1 3.774 0.000 . . . . . A 65 SER HB3 . 17903 1 401 . 1 1 71 71 GLU H H 1 7.657 0.001 . . . . . A 66 GLU H . 17903 1 402 . 1 1 71 71 GLU HA H 1 3.910 0.003 . . . . . A 66 GLU HA . 17903 1 403 . 1 1 71 71 GLU HB2 H 1 2.010 0.016 . . . . . A 66 GLU HB2 . 17903 1 404 . 1 1 71 71 GLU HG2 H 1 2.318 0.014 . . . . . A 66 GLU HG2 . 17903 1 405 . 1 1 71 71 GLU HG3 H 1 2.343 0.009 . . . . . A 66 GLU HG3 . 17903 1 406 . 1 1 72 72 TYR H H 1 8.935 0.025 . . . . . A 67 TYR H . 17903 1 407 . 1 1 72 72 TYR HA H 1 4.396 0.008 . . . . . A 67 TYR HA . 17903 1 408 . 1 1 72 72 TYR HB2 H 1 2.725 0.020 . . . . . A 67 TYR HB2 . 17903 1 409 . 1 1 72 72 TYR HB3 H 1 2.932 0.012 . . . . . A 67 TYR HB3 . 17903 1 410 . 1 1 72 72 TYR HD1 H 1 7.503 0.024 . . . . . A 67 TYR HD1 . 17903 1 411 . 1 1 72 72 TYR HE1 H 1 7.800 0.021 . . . . . A 67 TYR HE1 . 17903 1 412 . 1 1 73 73 LEU H H 1 8.189 0.014 . . . . . A 68 LEU H . 17903 1 413 . 1 1 73 73 LEU HA H 1 3.752 0.011 . . . . . A 68 LEU HA . 17903 1 414 . 1 1 73 73 LEU HB2 H 1 0.472 0.005 . . . . . A 68 LEU HB2 . 17903 1 415 . 1 1 73 73 LEU HB3 H 1 0.560 0.028 . . . . . A 68 LEU HB3 . 17903 1 416 . 1 1 73 73 LEU HG H 1 0.795 0.026 . . . . . A 68 LEU HG . 17903 1 417 . 1 1 73 73 LEU HD11 H 1 -0.989 0.025 . . . . . A 68 LEU HD11 . 17903 1 418 . 1 1 73 73 LEU HD12 H 1 -0.989 0.025 . . . . . A 68 LEU HD12 . 17903 1 419 . 1 1 73 73 LEU HD13 H 1 -0.989 0.025 . . . . . A 68 LEU HD13 . 17903 1 420 . 1 1 73 73 LEU HD21 H 1 -2.768 0.020 . . . . . A 68 LEU HD21 . 17903 1 421 . 1 1 73 73 LEU HD22 H 1 -2.768 0.020 . . . . . A 68 LEU HD22 . 17903 1 422 . 1 1 73 73 LEU HD23 H 1 -2.768 0.020 . . . . . A 68 LEU HD23 . 17903 1 423 . 1 1 74 74 THR H H 1 7.421 0.008 . . . . . A 69 THR H . 17903 1 424 . 1 1 74 74 THR HA H 1 3.851 0.012 . . . . . A 69 THR HA . 17903 1 425 . 1 1 74 74 THR HB H 1 4.340 0.021 . . . . . A 69 THR HB . 17903 1 426 . 1 1 74 74 THR HG21 H 1 1.200 0.004 . . . . . A 69 THR HG21 . 17903 1 427 . 1 1 74 74 THR HG22 H 1 1.200 0.004 . . . . . A 69 THR HG22 . 17903 1 428 . 1 1 74 74 THR HG23 H 1 1.200 0.004 . . . . . A 69 THR HG23 . 17903 1 429 . 1 1 75 75 ASN H H 1 6.632 0.042 . . . . . A 70 ASN H . 17903 1 430 . 1 1 75 75 ASN HA H 1 5.002 0.009 . . . . . A 70 ASN HA . 17903 1 431 . 1 1 75 75 ASN HB2 H 1 3.349 0.018 . . . . . A 70 ASN HB2 . 17903 1 432 . 1 1 75 75 ASN HB3 H 1 3.469 0.013 . . . . . A 70 ASN HB3 . 17903 1 433 . 1 1 75 75 ASN HD21 H 1 6.671 0.017 . . . . . A 70 ASN HD21 . 17903 1 434 . 1 1 75 75 ASN HD22 H 1 7.437 0.025 . . . . . A 70 ASN HD22 . 17903 1 435 . 1 1 76 76 HIS H H 1 11.262 0.026 . . . . . A 71 HIS H . 17903 1 436 . 1 1 76 76 HIS HA H 1 10.271 0.018 . . . . . A 71 HIS HA . 17903 1 437 . 1 1 76 76 HIS HB2 H 1 8.683 0.345 . . . . . A 71 HIS HB2 . 17903 1 438 . 1 1 76 76 HIS HB3 H 1 7.799 0.050 . . . . . A 71 HIS HB3 . 17903 1 439 . 1 1 76 76 HIS HD1 H 1 17.004 0.018 . . . . . A 71 HIS HD1 . 17903 1 440 . 1 1 76 76 HIS HD2 H 1 30.239 0.020 . . . . . A 71 HIS HD2 . 17903 1 441 . 1 1 77 77 ALA H H 1 9.567 0.021 . . . . . A 72 ALA H . 17903 1 442 . 1 1 77 77 ALA HA H 1 6.225 0.016 . . . . . A 72 ALA HA . 17903 1 443 . 1 1 77 77 ALA HB1 H 1 1.791 0.014 . . . . . A 72 ALA HB1 . 17903 1 444 . 1 1 77 77 ALA HB2 H 1 1.791 0.014 . . . . . A 72 ALA HB2 . 17903 1 445 . 1 1 77 77 ALA HB3 H 1 1.791 0.014 . . . . . A 72 ALA HB3 . 17903 1 446 . 1 1 78 78 LYS H H 1 8.017 0.010 . . . . . A 73 LYS H . 17903 1 447 . 1 1 78 78 LYS HA H 1 4.461 0.002 . . . . . A 73 LYS HA . 17903 1 448 . 1 1 78 78 LYS HB2 H 1 2.030 0.001 . . . . . A 73 LYS HB2 . 17903 1 449 . 1 1 79 79 TYR H H 1 8.270 0.018 . . . . . A 74 TYR H . 17903 1 450 . 1 1 79 79 TYR HA H 1 4.213 0.002 . . . . . A 74 TYR HA . 17903 1 451 . 1 1 79 79 TYR HB2 H 1 3.963 0.000 . . . . . A 74 TYR HB2 . 17903 1 452 . 1 1 79 79 TYR HB3 H 1 4.138 0.013 . . . . . A 74 TYR HB3 . 17903 1 453 . 1 1 79 79 TYR HD1 H 1 7.782 0.002 . . . . . A 74 TYR HD1 . 17903 1 454 . 1 1 79 79 TYR HE1 H 1 7.169 0.008 . . . . . A 74 TYR HE1 . 17903 1 455 . 1 1 80 80 ILE H H 1 9.605 0.001 . . . . . A 75 ILE H . 17903 1 456 . 1 1 80 80 ILE HA H 1 4.755 0.014 . . . . . A 75 ILE HA . 17903 1 457 . 1 1 80 80 ILE HB H 1 3.270 0.013 . . . . . A 75 ILE HB . 17903 1 458 . 1 1 80 80 ILE HG12 H 1 1.568 0.015 . . . . . A 75 ILE HG12 . 17903 1 459 . 1 1 80 80 ILE HG21 H 1 1.268 0.017 . . . . . A 75 ILE HG21 . 17903 1 460 . 1 1 80 80 ILE HG22 H 1 1.268 0.017 . . . . . A 75 ILE HG22 . 17903 1 461 . 1 1 80 80 ILE HG23 H 1 1.268 0.017 . . . . . A 75 ILE HG23 . 17903 1 462 . 1 1 80 80 ILE HD11 H 1 1.977 0.016 . . . . . A 75 ILE HD11 . 17903 1 463 . 1 1 80 80 ILE HD12 H 1 1.977 0.016 . . . . . A 75 ILE HD12 . 17903 1 464 . 1 1 80 80 ILE HD13 H 1 1.977 0.016 . . . . . A 75 ILE HD13 . 17903 1 465 . 1 1 81 81 PRO HA H 1 5.515 0.010 . . . . . A 76 PRO HA . 17903 1 466 . 1 1 81 81 PRO HB2 H 1 1.805 0.000 . . . . . A 76 PRO HB2 . 17903 1 467 . 1 1 81 81 PRO HB3 H 1 2.226 0.000 . . . . . A 76 PRO HB3 . 17903 1 468 . 1 1 81 81 PRO HG2 H 1 1.805 0.000 . . . . . A 76 PRO HG2 . 17903 1 469 . 1 1 81 81 PRO HG3 H 1 1.908 0.000 . . . . . A 76 PRO HG3 . 17903 1 470 . 1 1 81 81 PRO HD2 H 1 3.49 0.003 . . . . . A 76 PRO HD2 . 17903 1 471 . 1 1 82 82 GLY H H 1 9.364 0.002 . . . . . A 77 GLY H . 17903 1 472 . 1 1 82 82 GLY HA2 H 1 3.947 0.000 . . . . . A 77 GLY HA2 . 17903 1 473 . 1 1 83 83 THR H H 1 8.938 0.025 . . . . . A 78 THR H . 17903 1 474 . 1 1 83 83 THR HA H 1 5.970 0.032 . . . . . A 78 THR HA . 17903 1 475 . 1 1 83 83 THR HB H 1 5.565 0.029 . . . . . A 78 THR HB . 17903 1 476 . 1 1 83 83 THR HG21 H 1 2.104 0.001 . . . . . A 78 THR HG21 . 17903 1 477 . 1 1 83 83 THR HG22 H 1 2.104 0.001 . . . . . A 78 THR HG22 . 17903 1 478 . 1 1 83 83 THR HG23 H 1 2.104 0.001 . . . . . A 78 THR HG23 . 17903 1 479 . 1 1 84 84 LYS H H 1 8.058 0.034 . . . . . A 79 LYS H . 17903 1 480 . 1 1 84 84 LYS HB2 H 1 1.380 0.003 . . . . . A 79 LYS HB2 . 17903 1 481 . 1 1 84 84 LYS HB3 H 1 1.654 0.001 . . . . . A 79 LYS HB3 . 17903 1 482 . 1 1 84 84 LYS HG2 H 1 -0.006 0.127 . . . . . A 79 LYS HG2 . 17903 1 483 . 1 1 84 84 LYS HG3 H 1 1.040 0.162 . . . . . A 79 LYS HG3 . 17903 1 484 . 1 1 84 84 LYS HD2 H 1 0.742 0.004 . . . . . A 79 LYS HD2 . 17903 1 485 . 1 1 84 84 LYS HE2 H 1 2.114 0.018 . . . . . A 79 LYS HE2 . 17903 1 486 . 1 1 84 84 LYS HE3 H 1 2.332 0.024 . . . . . A 79 LYS HE3 . 17903 1 487 . 1 1 85 85 MET H H 1 8.681 0.018 . . . . . A 80 MET H . 17903 1 488 . 1 1 85 85 MET HA H 1 4.582 0.018 . . . . . A 80 MET HA . 17903 1 489 . 1 1 85 85 MET HB2 H 1 2.083 0.000 . . . . . A 80 MET HB2 . 17903 1 490 . 1 1 85 85 MET HB3 H 1 1.905 0.000 . . . . . A 80 MET HB3 . 17903 1 491 . 1 1 86 86 ALA H H 1 8.014 0.035 . . . . . A 81 ALA H . 17903 1 492 . 1 1 86 86 ALA HA H 1 5.162 0.000 . . . . . A 81 ALA HA . 17903 1 493 . 1 1 86 86 ALA HB1 H 1 1.246 0.000 . . . . . A 81 ALA HB1 . 17903 1 494 . 1 1 86 86 ALA HB2 H 1 1.246 0.000 . . . . . A 81 ALA HB2 . 17903 1 495 . 1 1 86 86 ALA HB3 H 1 1.246 0.000 . . . . . A 81 ALA HB3 . 17903 1 496 . 1 1 87 87 PHE H H 1 8.708 0.008 . . . . . A 82 PHE H . 17903 1 497 . 1 1 87 87 PHE HA H 1 4.424 0.012 . . . . . A 82 PHE HA . 17903 1 498 . 1 1 87 87 PHE HB2 H 1 2.837 0.024 . . . . . A 82 PHE HB2 . 17903 1 499 . 1 1 87 87 PHE HB3 H 1 3.312 0.009 . . . . . A 82 PHE HB3 . 17903 1 500 . 1 1 87 87 PHE HD2 H 1 6.262 0.005 . . . . . A 82 PHE HD2 . 17903 1 501 . 1 1 87 87 PHE HE1 H 1 6.961 0.014 . . . . . A 82 PHE HE1 . 17903 1 502 . 1 1 87 87 PHE HZ H 1 6.182 0.027 . . . . . A 82 PHE HZ . 17903 1 503 . 1 1 89 89 GLY HA3 H 1 4.328 0.008 . . . . . A 84 GLY HA3 . 17903 1 504 . 1 1 90 90 LEU H H 1 8.409 0.019 . . . . . A 85 LEU H . 17903 1 505 . 1 1 90 90 LEU HA H 1 3.992 0.011 . . . . . A 85 LEU HA . 17903 1 506 . 1 1 90 90 LEU HB2 H 1 0.754 0.010 . . . . . A 85 LEU HB2 . 17903 1 507 . 1 1 90 90 LEU HB3 H 1 1.104 0.010 . . . . . A 85 LEU HB3 . 17903 1 508 . 1 1 90 90 LEU HG H 1 1.061 0.016 . . . . . A 85 LEU HG . 17903 1 509 . 1 1 90 90 LEU HD11 H 1 -0.049 0.009 . . . . . A 85 LEU HD11 . 17903 1 510 . 1 1 90 90 LEU HD12 H 1 -0.049 0.009 . . . . . A 85 LEU HD12 . 17903 1 511 . 1 1 90 90 LEU HD13 H 1 -0.049 0.009 . . . . . A 85 LEU HD13 . 17903 1 512 . 1 1 90 90 LEU HD21 H 1 0.435 0.015 . . . . . A 85 LEU HD21 . 17903 1 513 . 1 1 90 90 LEU HD22 H 1 0.435 0.015 . . . . . A 85 LEU HD22 . 17903 1 514 . 1 1 90 90 LEU HD23 H 1 0.435 0.015 . . . . . A 85 LEU HD23 . 17903 1 515 . 1 1 91 91 LYS H H 1 8.165 0.003 . . . . . A 86 LYS H . 17903 1 516 . 1 1 91 91 LYS HA H 1 3.970 0.062 . . . . . A 86 LYS HA . 17903 1 517 . 1 1 91 91 LYS HB2 H 1 1.875 0.000 . . . . . A 86 LYS HB2 . 17903 1 518 . 1 1 92 92 LYS H H 1 8.256 0.025 . . . . . A 87 LYS H . 17903 1 519 . 1 1 92 92 LYS HA H 1 4.325 0.056 . . . . . A 87 LYS HA . 17903 1 520 . 1 1 92 92 LYS HB2 H 1 1.690 0.010 . . . . . A 87 LYS HB2 . 17903 1 521 . 1 1 92 92 LYS HB3 H 1 1.896 0.004 . . . . . A 87 LYS HB3 . 17903 1 522 . 1 1 92 92 LYS HG2 H 1 1.218 0.000 . . . . . A 87 LYS HG2 . 17903 1 523 . 1 1 93 93 GLU H H 1 8.436 0.006 . . . . . A 88 GLU H . 17903 1 524 . 1 1 93 93 GLU HA H 1 3.335 0.012 . . . . . A 88 GLU HA . 17903 1 525 . 1 1 93 93 GLU HB2 H 1 1.805 0.015 . . . . . A 88 GLU HB2 . 17903 1 526 . 1 1 93 93 GLU HB3 H 1 1.949 0.013 . . . . . A 88 GLU HB3 . 17903 1 527 . 1 1 94 94 LYS H H 1 8.711 0.014 . . . . . A 89 LYS H . 17903 1 528 . 1 1 94 94 LYS HA H 1 3.840 0.004 . . . . . A 89 LYS HA . 17903 1 529 . 1 1 94 94 LYS HB2 H 1 1.604 0.004 . . . . . A 89 LYS HB2 . 17903 1 530 . 1 1 94 94 LYS HB3 H 1 1.751 0.009 . . . . . A 89 LYS HB3 . 17903 1 531 . 1 1 94 94 LYS HG2 H 1 1.393 0.019 . . . . . A 89 LYS HG2 . 17903 1 532 . 1 1 94 94 LYS HE3 H 1 2.831 0.001 . . . . . A 89 LYS HE3 . 17903 1 533 . 1 1 95 95 ASP H H 1 6.317 0.016 . . . . . A 90 ASP H . 17903 1 534 . 1 1 95 95 ASP HA H 1 4.062 0.007 . . . . . A 90 ASP HA . 17903 1 535 . 1 1 95 95 ASP HB2 H 1 2.285 0.008 . . . . . A 90 ASP HB2 . 17903 1 536 . 1 1 95 95 ASP HB3 H 1 2.741 0.009 . . . . . A 90 ASP HB3 . 17903 1 537 . 1 1 96 96 ARG H H 1 7.422 0.017 . . . . . A 91 ARG H . 17903 1 538 . 1 1 96 96 ARG HA H 1 3.416 0.055 . . . . . A 91 ARG HA . 17903 1 539 . 1 1 96 96 ARG HB2 H 1 1.950 0.002 . . . . . A 91 ARG HB2 . 17903 1 540 . 1 1 96 96 ARG HG2 H 1 1.377 0.001 . . . . . A 91 ARG HG2 . 17903 1 541 . 1 1 97 97 ASN H H 1 8.486 0.011 . . . . . A 92 ASN H . 17903 1 542 . 1 1 97 97 ASN HA H 1 3.838 0.009 . . . . . A 92 ASN HA . 17903 1 543 . 1 1 97 97 ASN HB2 H 1 2.641 0.026 . . . . . A 92 ASN HB2 . 17903 1 544 . 1 1 97 97 ASN HB3 H 1 2.818 0.011 . . . . . A 92 ASN HB3 . 17903 1 545 . 1 1 97 97 ASN HD21 H 1 6.941 0.017 . . . . . A 92 ASN HD21 . 17903 1 546 . 1 1 97 97 ASN HD22 H 1 7.201 0.013 . . . . . A 92 ASN HD22 . 17903 1 547 . 1 1 98 98 ASP H H 1 8.620 0.013 . . . . . A 93 ASP H . 17903 1 548 . 1 1 98 98 ASP HA H 1 4.019 0.008 . . . . . A 93 ASP HA . 17903 1 549 . 1 1 98 98 ASP HB2 H 1 2.424 0.017 . . . . . A 93 ASP HB2 . 17903 1 550 . 1 1 99 99 LEU H H 1 8.189 0.013 . . . . . A 94 LEU H . 17903 1 551 . 1 1 99 99 LEU HA H 1 3.636 0.007 . . . . . A 94 LEU HA . 17903 1 552 . 1 1 99 99 LEU HB2 H 1 1.243 0.013 . . . . . A 94 LEU HB2 . 17903 1 553 . 1 1 99 99 LEU HB3 H 1 1.351 0.012 . . . . . A 94 LEU HB3 . 17903 1 554 . 1 1 99 99 LEU HG H 1 1.076 0.009 . . . . . A 94 LEU HG . 17903 1 555 . 1 1 99 99 LEU HD11 H 1 -0.059 0.032 . . . . . A 94 LEU HD11 . 17903 1 556 . 1 1 99 99 LEU HD12 H 1 -0.059 0.032 . . . . . A 94 LEU HD12 . 17903 1 557 . 1 1 99 99 LEU HD13 H 1 -0.059 0.032 . . . . . A 94 LEU HD13 . 17903 1 558 . 1 1 99 99 LEU HD21 H 1 0.436 0.072 . . . . . A 94 LEU HD21 . 17903 1 559 . 1 1 99 99 LEU HD22 H 1 0.436 0.072 . . . . . A 94 LEU HD22 . 17903 1 560 . 1 1 99 99 LEU HD23 H 1 0.436 0.072 . . . . . A 94 LEU HD23 . 17903 1 561 . 1 1 100 100 ILE H H 1 8.672 0.011 . . . . . A 95 ILE H . 17903 1 562 . 1 1 100 100 ILE HA H 1 2.826 0.004 . . . . . A 95 ILE HA . 17903 1 563 . 1 1 100 100 ILE HB H 1 1.696 0.007 . . . . . A 95 ILE HB . 17903 1 564 . 1 1 100 100 ILE HG12 H 1 0.277 0.028 . . . . . A 95 ILE HG12 . 17903 1 565 . 1 1 100 100 ILE HG13 H 1 1.251 0.013 . . . . . A 95 ILE HG13 . 17903 1 566 . 1 1 100 100 ILE HG21 H 1 0.141 0.038 . . . . . A 95 ILE HG21 . 17903 1 567 . 1 1 100 100 ILE HG22 H 1 0.141 0.038 . . . . . A 95 ILE HG22 . 17903 1 568 . 1 1 100 100 ILE HG23 H 1 0.141 0.038 . . . . . A 95 ILE HG23 . 17903 1 569 . 1 1 100 100 ILE HD11 H 1 0.479 0.008 . . . . . A 95 ILE HD11 . 17903 1 570 . 1 1 100 100 ILE HD12 H 1 0.479 0.008 . . . . . A 95 ILE HD12 . 17903 1 571 . 1 1 100 100 ILE HD13 H 1 0.479 0.008 . . . . . A 95 ILE HD13 . 17903 1 572 . 1 1 101 101 THR H H 1 7.928 0.021 . . . . . A 96 THR H . 17903 1 573 . 1 1 101 101 THR HA H 1 3.825 0.025 . . . . . A 96 THR HA . 17903 1 574 . 1 1 101 101 THR HB H 1 4.216 0.011 . . . . . A 96 THR HB . 17903 1 575 . 1 1 101 101 THR HG21 H 1 1.375 0.010 . . . . . A 96 THR HG21 . 17903 1 576 . 1 1 101 101 THR HG22 H 1 1.375 0.010 . . . . . A 96 THR HG22 . 17903 1 577 . 1 1 101 101 THR HG23 H 1 1.375 0.010 . . . . . A 96 THR HG23 . 17903 1 578 . 1 1 102 102 TYR H H 1 7.499 0.022 . . . . . A 97 TYR H . 17903 1 579 . 1 1 102 102 TYR HA H 1 3.981 0.006 . . . . . A 97 TYR HA . 17903 1 580 . 1 1 102 102 TYR HB2 H 1 2.721 0.007 . . . . . A 97 TYR HB2 . 17903 1 581 . 1 1 102 102 TYR HB3 H 1 3.457 0.009 . . . . . A 97 TYR HB3 . 17903 1 582 . 1 1 102 102 TYR HE2 H 1 7.184 0.020 . . . . . A 97 TYR HE2 . 17903 1 583 . 1 1 103 103 LEU H H 1 8.853 0.013 . . . . . A 98 LEU H . 17903 1 584 . 1 1 103 103 LEU HA H 1 2.939 0.006 . . . . . A 98 LEU HA . 17903 1 585 . 1 1 103 103 LEU HB2 H 1 1.729 0.009 . . . . . A 98 LEU HB2 . 17903 1 586 . 1 1 103 103 LEU HG H 1 1.241 0.011 . . . . . A 98 LEU HG . 17903 1 587 . 1 1 103 103 LEU HD11 H 1 0.724 0.008 . . . . . A 98 LEU HD11 . 17903 1 588 . 1 1 103 103 LEU HD12 H 1 0.724 0.008 . . . . . A 98 LEU HD12 . 17903 1 589 . 1 1 103 103 LEU HD13 H 1 0.724 0.008 . . . . . A 98 LEU HD13 . 17903 1 590 . 1 1 103 103 LEU HD21 H 1 1.073 0.030 . . . . . A 98 LEU HD21 . 17903 1 591 . 1 1 103 103 LEU HD22 H 1 1.073 0.030 . . . . . A 98 LEU HD22 . 17903 1 592 . 1 1 103 103 LEU HD23 H 1 1.073 0.030 . . . . . A 98 LEU HD23 . 17903 1 593 . 1 1 104 104 LYS H H 1 8.294 0.019 . . . . . A 99 LYS H . 17903 1 594 . 1 1 104 104 LYS HA H 1 3.286 0.015 . . . . . A 99 LYS HA . 17903 1 595 . 1 1 104 104 LYS HB2 H 1 1.366 0.004 . . . . . A 99 LYS HB2 . 17903 1 596 . 1 1 104 104 LYS HB3 H 1 1.193 0.007 . . . . . A 99 LYS HB3 . 17903 1 597 . 1 1 104 104 LYS HG2 H 1 0.662 0.011 . . . . . A 99 LYS HG2 . 17903 1 598 . 1 1 104 104 LYS HD2 H 1 0.734 0.008 . . . . . A 99 LYS HD2 . 17903 1 599 . 1 1 105 105 LYS H H 1 6.365 0.013 . . . . . A 100 LYS H . 17903 1 600 . 1 1 105 105 LYS HA H 1 4.117 0.003 . . . . . A 100 LYS HA . 17903 1 601 . 1 1 105 105 LYS HB2 H 1 1.694 0.009 . . . . . A 100 LYS HB2 . 17903 1 602 . 1 1 105 105 LYS HB3 H 1 1.337 0.010 . . . . . A 100 LYS HB3 . 17903 1 603 . 1 1 106 106 ALA H H 1 8.188 0.014 . . . . . A 101 ALA H . 17903 1 604 . 1 1 106 106 ALA HA H 1 3.883 0.002 . . . . . A 101 ALA HA . 17903 1 605 . 1 1 106 106 ALA HB1 H 1 0.465 0.000 . . . . . A 101 ALA HB1 . 17903 1 606 . 1 1 106 106 ALA HB2 H 1 0.465 0.000 . . . . . A 101 ALA HB2 . 17903 1 607 . 1 1 106 106 ALA HB3 H 1 0.465 0.000 . . . . . A 101 ALA HB3 . 17903 1 608 . 1 1 107 107 THR H H 1 6.404 0.003 . . . . . A 102 THR H . 17903 1 609 . 1 1 107 107 THR HB H 1 4.133 0.000 . . . . . A 102 THR HB . 17903 1 610 . 1 1 107 107 THR HG21 H 1 1.689 0.000 . . . . . A 102 THR HG21 . 17903 1 611 . 1 1 107 107 THR HG22 H 1 1.689 0.000 . . . . . A 102 THR HG22 . 17903 1 612 . 1 1 107 107 THR HG23 H 1 1.689 0.000 . . . . . A 102 THR HG23 . 17903 1 613 . 1 1 108 108 GLU H H 1 6.743 0.010 . . . . . A 103 GLU H . 17903 1 614 . 1 1 108 108 GLU HA H 1 3.987 0.002 . . . . . A 103 GLU HA . 17903 1 615 . 1 1 108 108 GLU HB2 H 1 1.944 0.019 . . . . . A 103 GLU HB2 . 17903 1 616 . 1 1 108 108 GLU HB3 H 1 2.265 0.007 . . . . . A 103 GLU HB3 . 17903 1 stop_ save_