data_4062 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4062 _Entry.Title ; 1H and 15N Resonance Assignments and Secondary Structure of the Carbon Monoxide Complex of Sperm Whale Myoglobin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1997-09-26 _Entry.Accession_date 1997-09-26 _Entry.Last_release_date 1997-09-26 _Entry.Original_release_date 1997-09-26 _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Yves Theriault . . . . 4062 2 Thomas Pochapsky . C. . . 4062 3 Claudio Dalvit . . . . 4062 4 Mark Chiu . L. . . 4062 5 Stephen Sligar . G. . . 4062 6 Peter Wright . E. . . 4062 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4062 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 148 4062 '1H chemical shifts' 850 4062 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 . . 1998-02-25 . reformat BMRB 'converted to NMR-STAR version 2.1' 4062 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4062 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 94355813 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Theriault, Y., Pochapsky T. C., Dalvit, C., Chiu, M., Sligar, S. G., and Wright, P. E., "1H and 15N Resonance Assignments and Secondary Structure of the Carbon Monoxide Complex of Sperm Whale Myoglobin," J. Biomol. NMR 4, 491-504 (1994). ; _Citation.Title ; 1H and 15N Resonance Assignments and Secondary Structure of the Carbon Monoxide Complex of Sperm Whale Myoglobin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of Biomolecular NMR' _Citation.Journal_volume 4 _Citation.Journal_issue . _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 491 _Citation.Page_last 504 _Citation.Year 1994 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yves Theriault . . . . 4062 1 2 Thomas Pochapsky . C. . . 4062 1 3 Claudio Dalvit . . . . 4062 1 4 Mark Chiu . L. . . 4062 1 5 Stephen Sligar . G. . . 4062 1 6 Peter Wright . E. . . 4062 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Heme protein' 4062 1 'Iron protoporphyrin IX' 4062 1 'MbCO, myoglobin complexed with carbon monoxide' 4062 1 NMR 4062 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_MbCO _Assembly.Sf_category assembly _Assembly.Sf_framecode MbCO _Assembly.Entry_ID 4062 _Assembly.ID 1 _Assembly.Name 'myoglobin carbon monoxide complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4062 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 apomyoglobin 1 $apoMb . . . native . . . . . 4062 1 2 'Iron protoporphyrin IX' 2 $entity_PP9 . . . native . . . . . 4062 1 3 'Carbon monoxide' 3 $entity_CMO . . . native . . . . . 4062 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID MbCO abbreviation 4062 1 'myoglobin carbon monoxide complex' system 4062 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Oxygen storage protein' 4062 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_apoMb _Entity.Sf_category entity _Entity.Sf_framecode apoMb _Entity.Entry_ID 4062 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name apomyoglobin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MVLSEGEWQLVLHVWAKVEA DVAGHGQDILIRLFKSHPET LEKFDRFKHLKTEAEMKASE DLKKHGVTVLTALGAILKKK GHHEAELKPLAQSHATKHKI PIKYLEFISEAIIHVLHSRH PGDFGADAQGAMNKALELFR KDIAAKYKELGYQG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 154 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID apoMb abbreviation 4062 1 apomyoglobin common 4062 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 MET . 4062 1 2 1 VAL . 4062 1 3 2 LEU . 4062 1 4 3 SER . 4062 1 5 4 GLU . 4062 1 6 5 GLY . 4062 1 7 6 GLU . 4062 1 8 7 TRP . 4062 1 9 8 GLN . 4062 1 10 9 LEU . 4062 1 11 10 VAL . 4062 1 12 11 LEU . 4062 1 13 12 HIS . 4062 1 14 13 VAL . 4062 1 15 14 TRP . 4062 1 16 15 ALA . 4062 1 17 16 LYS . 4062 1 18 17 VAL . 4062 1 19 18 GLU . 4062 1 20 19 ALA . 4062 1 21 20 ASP . 4062 1 22 21 VAL . 4062 1 23 22 ALA . 4062 1 24 23 GLY . 4062 1 25 24 HIS . 4062 1 26 25 GLY . 4062 1 27 26 GLN . 4062 1 28 27 ASP . 4062 1 29 28 ILE . 4062 1 30 29 LEU . 4062 1 31 30 ILE . 4062 1 32 31 ARG . 4062 1 33 32 LEU . 4062 1 34 33 PHE . 4062 1 35 34 LYS . 4062 1 36 35 SER . 4062 1 37 36 HIS . 4062 1 38 37 PRO . 4062 1 39 38 GLU . 4062 1 40 39 THR . 4062 1 41 40 LEU . 4062 1 42 41 GLU . 4062 1 43 42 LYS . 4062 1 44 43 PHE . 4062 1 45 44 ASP . 4062 1 46 45 ARG . 4062 1 47 46 PHE . 4062 1 48 47 LYS . 4062 1 49 48 HIS . 4062 1 50 49 LEU . 4062 1 51 50 LYS . 4062 1 52 51 THR . 4062 1 53 52 GLU . 4062 1 54 53 ALA . 4062 1 55 54 GLU . 4062 1 56 55 MET . 4062 1 57 56 LYS . 4062 1 58 57 ALA . 4062 1 59 58 SER . 4062 1 60 59 GLU . 4062 1 61 60 ASP . 4062 1 62 61 LEU . 4062 1 63 62 LYS . 4062 1 64 63 LYS . 4062 1 65 64 HIS . 4062 1 66 65 GLY . 4062 1 67 66 VAL . 4062 1 68 67 THR . 4062 1 69 68 VAL . 4062 1 70 69 LEU . 4062 1 71 70 THR . 4062 1 72 71 ALA . 4062 1 73 72 LEU . 4062 1 74 73 GLY . 4062 1 75 74 ALA . 4062 1 76 75 ILE . 4062 1 77 76 LEU . 4062 1 78 77 LYS . 4062 1 79 78 LYS . 4062 1 80 79 LYS . 4062 1 81 80 GLY . 4062 1 82 81 HIS . 4062 1 83 82 HIS . 4062 1 84 83 GLU . 4062 1 85 84 ALA . 4062 1 86 85 GLU . 4062 1 87 86 LEU . 4062 1 88 87 LYS . 4062 1 89 88 PRO . 4062 1 90 89 LEU . 4062 1 91 90 ALA . 4062 1 92 91 GLN . 4062 1 93 92 SER . 4062 1 94 93 HIS . 4062 1 95 94 ALA . 4062 1 96 95 THR . 4062 1 97 96 LYS . 4062 1 98 97 HIS . 4062 1 99 98 LYS . 4062 1 100 99 ILE . 4062 1 101 100 PRO . 4062 1 102 101 ILE . 4062 1 103 102 LYS . 4062 1 104 103 TYR . 4062 1 105 104 LEU . 4062 1 106 105 GLU . 4062 1 107 106 PHE . 4062 1 108 107 ILE . 4062 1 109 108 SER . 4062 1 110 109 GLU . 4062 1 111 110 ALA . 4062 1 112 111 ILE . 4062 1 113 112 ILE . 4062 1 114 113 HIS . 4062 1 115 114 VAL . 4062 1 116 115 LEU . 4062 1 117 116 HIS . 4062 1 118 117 SER . 4062 1 119 118 ARG . 4062 1 120 119 HIS . 4062 1 121 120 PRO . 4062 1 122 121 GLY . 4062 1 123 122 ASP . 4062 1 124 123 PHE . 4062 1 125 124 GLY . 4062 1 126 125 ALA . 4062 1 127 126 ASP . 4062 1 128 127 ALA . 4062 1 129 128 GLN . 4062 1 130 129 GLY . 4062 1 131 130 ALA . 4062 1 132 131 MET . 4062 1 133 132 ASN . 4062 1 134 133 LYS . 4062 1 135 134 ALA . 4062 1 136 135 LEU . 4062 1 137 136 GLU . 4062 1 138 137 LEU . 4062 1 139 138 PHE . 4062 1 140 139 ARG . 4062 1 141 140 LYS . 4062 1 142 141 ASP . 4062 1 143 142 ILE . 4062 1 144 143 ALA . 4062 1 145 144 ALA . 4062 1 146 145 LYS . 4062 1 147 146 TYR . 4062 1 148 147 LYS . 4062 1 149 148 GLU . 4062 1 150 149 LEU . 4062 1 151 150 GLY . 4062 1 152 151 TYR . 4062 1 153 152 GLN . 4062 1 154 153 GLY . 4062 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 4062 1 . VAL 2 2 4062 1 . LEU 3 3 4062 1 . SER 4 4 4062 1 . GLU 5 5 4062 1 . GLY 6 6 4062 1 . GLU 7 7 4062 1 . TRP 8 8 4062 1 . GLN 9 9 4062 1 . LEU 10 10 4062 1 . VAL 11 11 4062 1 . LEU 12 12 4062 1 . HIS 13 13 4062 1 . VAL 14 14 4062 1 . TRP 15 15 4062 1 . ALA 16 16 4062 1 . LYS 17 17 4062 1 . VAL 18 18 4062 1 . GLU 19 19 4062 1 . ALA 20 20 4062 1 . ASP 21 21 4062 1 . VAL 22 22 4062 1 . ALA 23 23 4062 1 . GLY 24 24 4062 1 . HIS 25 25 4062 1 . GLY 26 26 4062 1 . GLN 27 27 4062 1 . ASP 28 28 4062 1 . ILE 29 29 4062 1 . LEU 30 30 4062 1 . ILE 31 31 4062 1 . ARG 32 32 4062 1 . LEU 33 33 4062 1 . PHE 34 34 4062 1 . LYS 35 35 4062 1 . SER 36 36 4062 1 . HIS 37 37 4062 1 . PRO 38 38 4062 1 . GLU 39 39 4062 1 . THR 40 40 4062 1 . LEU 41 41 4062 1 . GLU 42 42 4062 1 . LYS 43 43 4062 1 . PHE 44 44 4062 1 . ASP 45 45 4062 1 . ARG 46 46 4062 1 . PHE 47 47 4062 1 . LYS 48 48 4062 1 . HIS 49 49 4062 1 . LEU 50 50 4062 1 . LYS 51 51 4062 1 . THR 52 52 4062 1 . GLU 53 53 4062 1 . ALA 54 54 4062 1 . GLU 55 55 4062 1 . MET 56 56 4062 1 . LYS 57 57 4062 1 . ALA 58 58 4062 1 . SER 59 59 4062 1 . GLU 60 60 4062 1 . ASP 61 61 4062 1 . LEU 62 62 4062 1 . LYS 63 63 4062 1 . LYS 64 64 4062 1 . HIS 65 65 4062 1 . GLY 66 66 4062 1 . VAL 67 67 4062 1 . THR 68 68 4062 1 . VAL 69 69 4062 1 . LEU 70 70 4062 1 . THR 71 71 4062 1 . ALA 72 72 4062 1 . LEU 73 73 4062 1 . GLY 74 74 4062 1 . ALA 75 75 4062 1 . ILE 76 76 4062 1 . LEU 77 77 4062 1 . LYS 78 78 4062 1 . LYS 79 79 4062 1 . LYS 80 80 4062 1 . GLY 81 81 4062 1 . HIS 82 82 4062 1 . HIS 83 83 4062 1 . GLU 84 84 4062 1 . ALA 85 85 4062 1 . GLU 86 86 4062 1 . LEU 87 87 4062 1 . LYS 88 88 4062 1 . PRO 89 89 4062 1 . LEU 90 90 4062 1 . ALA 91 91 4062 1 . GLN 92 92 4062 1 . SER 93 93 4062 1 . HIS 94 94 4062 1 . ALA 95 95 4062 1 . THR 96 96 4062 1 . LYS 97 97 4062 1 . HIS 98 98 4062 1 . LYS 99 99 4062 1 . ILE 100 100 4062 1 . PRO 101 101 4062 1 . ILE 102 102 4062 1 . LYS 103 103 4062 1 . TYR 104 104 4062 1 . LEU 105 105 4062 1 . GLU 106 106 4062 1 . PHE 107 107 4062 1 . ILE 108 108 4062 1 . SER 109 109 4062 1 . GLU 110 110 4062 1 . ALA 111 111 4062 1 . ILE 112 112 4062 1 . ILE 113 113 4062 1 . HIS 114 114 4062 1 . VAL 115 115 4062 1 . LEU 116 116 4062 1 . HIS 117 117 4062 1 . SER 118 118 4062 1 . ARG 119 119 4062 1 . HIS 120 120 4062 1 . PRO 121 121 4062 1 . GLY 122 122 4062 1 . ASP 123 123 4062 1 . PHE 124 124 4062 1 . GLY 125 125 4062 1 . ALA 126 126 4062 1 . ASP 127 127 4062 1 . ALA 128 128 4062 1 . GLN 129 129 4062 1 . GLY 130 130 4062 1 . ALA 131 131 4062 1 . MET 132 132 4062 1 . ASN 133 133 4062 1 . LYS 134 134 4062 1 . ALA 135 135 4062 1 . LEU 136 136 4062 1 . GLU 137 137 4062 1 . LEU 138 138 4062 1 . PHE 139 139 4062 1 . ARG 140 140 4062 1 . LYS 141 141 4062 1 . ASP 142 142 4062 1 . ILE 143 143 4062 1 . ALA 144 144 4062 1 . ALA 145 145 4062 1 . LYS 146 146 4062 1 . TYR 147 147 4062 1 . LYS 148 148 4062 1 . GLU 149 149 4062 1 . LEU 150 150 4062 1 . GLY 151 151 4062 1 . TYR 152 152 4062 1 . GLN 153 153 4062 1 . GLY 154 154 4062 1 stop_ save_ save_entity_PP9 _Entity.Sf_category entity _Entity.Sf_framecode entity_PP9 _Entity.Entry_ID 4062 _Entity.ID 2 _Entity.BMRB_code PP9 _Entity.Name 'PROTOPORPHYRIN IX' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID PP9 _Entity.Nonpolymer_comp_label $chem_comp_PP9 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 562.658 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PROTOPORPHYRIN IX' BMRB 4062 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PROTOPORPHYRIN IX' BMRB 4062 2 PP9 'Three letter code' 4062 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PP9 $chem_comp_PP9 4062 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 PP9 C1A 4062 2 2 1 PP9 C1B 4062 2 3 1 PP9 C1C 4062 2 4 1 PP9 C1D 4062 2 5 1 PP9 C2A 4062 2 6 1 PP9 C2B 4062 2 7 1 PP9 C2C 4062 2 8 1 PP9 C2D 4062 2 9 1 PP9 C3A 4062 2 10 1 PP9 C3B 4062 2 11 1 PP9 C3C 4062 2 12 1 PP9 C3D 4062 2 13 1 PP9 C4A 4062 2 14 1 PP9 C4B 4062 2 15 1 PP9 C4C 4062 2 16 1 PP9 C4D 4062 2 17 1 PP9 CAA 4062 2 18 1 PP9 CAB 4062 2 19 1 PP9 CAC 4062 2 20 1 PP9 CAD 4062 2 21 1 PP9 CBA 4062 2 22 1 PP9 CBB 4062 2 23 1 PP9 CBC 4062 2 24 1 PP9 CBD 4062 2 25 1 PP9 CGA 4062 2 26 1 PP9 CGD 4062 2 27 1 PP9 CHA 4062 2 28 1 PP9 CHB 4062 2 29 1 PP9 CHC 4062 2 30 1 PP9 CHD 4062 2 31 1 PP9 CMA 4062 2 32 1 PP9 CMB 4062 2 33 1 PP9 CMC 4062 2 34 1 PP9 CMD 4062 2 35 1 PP9 H2A 4062 2 36 1 PP9 H2D 4062 2 37 1 PP9 HAA1 4062 2 38 1 PP9 HAA2 4062 2 39 1 PP9 HAB 4062 2 40 1 PP9 HAC 4062 2 41 1 PP9 HAD1 4062 2 42 1 PP9 HAD2 4062 2 43 1 PP9 HBA1 4062 2 44 1 PP9 HBA2 4062 2 45 1 PP9 HBB1 4062 2 46 1 PP9 HBB2 4062 2 47 1 PP9 HBC1 4062 2 48 1 PP9 HBC2 4062 2 49 1 PP9 HBD1 4062 2 50 1 PP9 HBD2 4062 2 51 1 PP9 HHA 4062 2 52 1 PP9 HHB 4062 2 53 1 PP9 HHC 4062 2 54 1 PP9 HHD 4062 2 55 1 PP9 HMA1 4062 2 56 1 PP9 HMA2 4062 2 57 1 PP9 HMA3 4062 2 58 1 PP9 HMB1 4062 2 59 1 PP9 HMB2 4062 2 60 1 PP9 HMB3 4062 2 61 1 PP9 HMC1 4062 2 62 1 PP9 HMC2 4062 2 63 1 PP9 HMC3 4062 2 64 1 PP9 HMD1 4062 2 65 1 PP9 HMD2 4062 2 66 1 PP9 HMD3 4062 2 67 1 PP9 HNA 4062 2 68 1 PP9 HNC 4062 2 69 1 PP9 NA 4062 2 70 1 PP9 NB 4062 2 71 1 PP9 NC 4062 2 72 1 PP9 ND 4062 2 73 1 PP9 O1A 4062 2 74 1 PP9 O1D 4062 2 75 1 PP9 O2A 4062 2 76 1 PP9 O2D 4062 2 stop_ save_ save_entity_CMO _Entity.Sf_category entity _Entity.Sf_framecode entity_CMO _Entity.Entry_ID 4062 _Entity.ID 3 _Entity.BMRB_code CMO _Entity.Name 'CARBON MONOXIDE' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CMO _Entity.Nonpolymer_comp_label $chem_comp_CMO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 28.010 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CARBON MONOXIDE' BMRB 4062 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CARBON MONOXIDE' BMRB 4062 3 CMO 'Three letter code' 4062 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CMO $chem_comp_CMO 4062 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 CMO C 4062 3 2 1 CMO O 4062 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4062 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $apoMb . 9755 . . 'Physeter catodon' 'sperm whale' . . Eukaryota Metazoa Physeter catodon . . . . . . . . . . . . . 4062 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 4062 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $apoMb . 'recombinant technology' 'Escherichia coli' 'E. Coli' . . Escherichia coli NCM533 . . plasmid . . pCKR102 . . . 4062 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PP9 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PP9 _Chem_comp.Entry_ID 4062 _Chem_comp.ID PP9 _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PP9 _Chem_comp.PDB_code PP9 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PP9 _Chem_comp.Number_atoms_all 76 _Chem_comp.Number_atoms_nh 42 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C34H34N4O4/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/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 N4 O4' _Chem_comp.Formula_weight 562.658 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'not provided' _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1HRS _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.341 4062 PP9 Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.341 4062 PP9 Cc1c2\cc\3/nc(\cc/4\c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4062 PP9 Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.5.0 4062 PP9 FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.03 4062 PP9 ; InChI=1S/C34H34N4O4/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/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- ; InChI InChI 1.03 4062 PP9 O=C(O)CCc5c2nc(cc4nc(cc1c(c(\C=C)c(n1)cc3nc(c2)C(=C3C)CCC(=O)O)C)C(\C=C)=C4C)c5C SMILES ACDLabs 10.04 4062 PP9 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'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid" 'SYSTEMATIC NAME' ACDLabs 10.04 4062 PP9 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 CHA CHA CHA CHA . C . . N 0 . . . 1 yes no . . . . 31.065 . 0.002 . 31.143 . . . . 1 . 4062 PP9 CHB CHB CHB CHB . C . . N 0 . . . 1 yes no . . . . 35.826 . 0.180 . 31.024 . . . . 2 . 4062 PP9 CHC CHC CHC CHC . C . . N 0 . . . 1 yes no . . . . 35.848 . 0.194 . 35.774 . . . . 3 . 4062 PP9 CHD CHD CHD CHD . C . . N 0 . . . 1 yes no . . . . 31.154 . -0.405 . 35.895 . . . . 4 . 4062 PP9 NA NA NA 'N A' . N . . N 0 . . . 1 yes no . . . . 33.446 . 0.061 . 31.469 . . . . 5 . 4062 PP9 C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 32.353 . 0.122 . 30.648 . . . . 6 . 4062 PP9 C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 32.758 . 0.313 . 29.238 . . . . 7 . 4062 PP9 C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 34.103 . 0.320 . 29.241 . . . . 8 . 4062 PP9 C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 34.521 . 0.174 . 30.616 . . . . 9 . 4062 PP9 CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 35.002 . 0.450 . 28.014 . . . . 10 . 4062 PP9 CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 31.915 . 0.481 . 27.970 . . . . 11 . 4062 PP9 CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 32.092 . 1.768 . 27.177 . . . . 12 . 4062 PP9 CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 31.282 . 1.943 . 25.904 . . . . 13 . 4062 PP9 O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 30.662 . 2.997 . 25.762 . . . . 14 . 4062 PP9 O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 31.292 . 1.058 . 25.049 . . . . 15 . 4062 PP9 NB NB NB 'N B' . N . . N 0 . . . 1 yes no . . . . 35.391 . -0.031 . 33.402 . . . . 16 . 4062 PP9 C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 36.229 . 0.085 . 32.324 . . . . 17 . 4062 PP9 C2B C2B C2B C2B . C . . N 0 . . . 1 no no . . . . 37.582 . 0.230 . 32.758 . . . . 18 . 4062 PP9 C3B C3B C3B C3B . C . . N 0 . . . 1 no no . . . . 37.596 . 0.143 . 34.081 . . . . 19 . 4062 PP9 C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 36.240 . 0.014 . 34.483 . . . . 20 . 4062 PP9 CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 38.774 . 0.624 . 31.938 . . . . 21 . 4062 PP9 CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 38.687 . 0.294 . 34.894 . . . . 22 . 4062 PP9 CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 38.962 . 1.610 . 35.383 . . . . 23 . 4062 PP9 NC NC NC 'N C' . N . . N 0 . . . 1 yes no . . . . 33.474 . 0.005 . 35.357 . . . . 24 . 4062 PP9 C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 34.549 . 0.268 . 36.158 . . . . 25 . 4062 PP9 C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 34.195 . 0.276 . 37.519 . . . . 26 . 4062 PP9 C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 32.955 . -0.221 . 37.606 . . . . 27 . 4062 PP9 C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 32.458 . -0.229 . 36.251 . . . . 28 . 4062 PP9 CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 35.052 . 0.857 . 38.615 . . . . 29 . 4062 PP9 CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 32.517 . -1.001 . 38.646 . . . . 30 . 4062 PP9 CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 33.294 . -2.194 . 38.954 . . . . 31 . 4062 PP9 ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . 31.503 . -0.227 . 33.501 . . . . 32 . 4062 PP9 C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 30.697 . -0.394 . 34.607 . . . . 33 . 4062 PP9 C2D C2D C2D C2D . C . . N 0 . . . 1 no no . . . . 29.304 . -0.478 . 34.245 . . . . 34 . 4062 PP9 C3D C3D C3D C3D . C . . N 0 . . . 1 no no . . . . 29.247 . -0.330 . 32.914 . . . . 35 . 4062 PP9 C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 30.634 . -0.168 . 32.449 . . . . 36 . 4062 PP9 CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 28.110 . -0.688 . 35.172 . . . . 37 . 4062 PP9 CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 27.936 . -0.240 . 32.148 . . . . 38 . 4062 PP9 CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 27.055 . -1.471 . 32.005 . . . . 39 . 4062 PP9 CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 25.725 . -1.128 . 31.356 . . . . 40 . 4062 PP9 O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 24.703 . -1.130 . 32.045 . . . . 41 . 4062 PP9 O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 25.718 . -0.848 . 30.156 . . . . 42 . 4062 PP9 HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 30.264 . 0.048 . 30.385 . . . . 43 . 4062 PP9 HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 36.607 . 0.267 . 30.250 . . . . 44 . 4062 PP9 HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 36.625 . 0.284 . 36.551 . . . . 45 . 4062 PP9 HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 30.420 . -0.567 . 36.702 . . . . 46 . 4062 PP9 HNA HNA HNA HNA . H . . N 0 . . . 1 no no . . . . 33.456 . -0.044 . 32.483 . . . . 47 . 4062 PP9 HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . 36.117 . 0.455 . 28.016 . . . . 48 . 4062 PP9 HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . 34.693 . -0.357 . 27.310 . . . . 49 . 4062 PP9 HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . 34.683 . 1.379 . 27.487 . . . . 50 . 4062 PP9 HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . 32.080 . -0.392 . 27.297 . . . . 51 . 4062 PP9 HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . 30.837 . 0.348 . 28.222 . . . . 52 . 4062 PP9 HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . 31.907 . 2.638 . 27.849 . . . . 53 . 4062 PP9 HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . 33.173 . 1.905 . 26.942 . . . . 54 . 4062 PP9 H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 30.785 . 1.167 . 24.252 . . . . 55 . 4062 PP9 HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . 39.830 . 0.737 . 32.276 . . . . 56 . 4062 PP9 HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . 38.804 . -0.092 . 31.084 . . . . 57 . 4062 PP9 HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . 38.504 . 1.593 . 31.457 . . . . 58 . 4062 PP9 HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 39.304 . -0.586 . 35.139 . . . . 59 . 4062 PP9 HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . 38.345 . 2.490 . 35.138 . . . . 60 . 4062 PP9 HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . 39.841 . 1.731 . 36.038 . . . . 61 . 4062 PP9 HNC HNC HNC HNC . H . . N 0 . . . 1 no no . . . . 33.623 . -0.744 . 34.681 . . . . 62 . 4062 PP9 HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . 34.771 . 0.863 . 39.694 . . . . 63 . 4062 PP9 HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . 36.051 . 0.367 . 38.541 . . . . 64 . 4062 PP9 HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . 35.274 . 1.911 . 38.330 . . . . 65 . 4062 PP9 HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 31.609 . -0.692 . 39.192 . . . . 66 . 4062 PP9 HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 34.201 . -2.502 . 38.407 . . . . 67 . 4062 PP9 HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 32.941 . -2.821 . 39.790 . . . . 68 . 4062 PP9 HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . 27.032 . -0.753 . 34.892 . . . . 69 . 4062 PP9 HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . 28.331 . -1.617 . 35.747 . . . . 70 . 4062 PP9 HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . 28.176 . 0.117 . 35.940 . . . . 71 . 4062 PP9 HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . 27.325 . 0.582 . 32.588 . . . . 72 . 4062 PP9 HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . 28.148 . 0.162 . 31.130 . . . . 73 . 4062 PP9 HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . 27.579 . -2.287 . 31.455 . . . . 74 . 4062 PP9 HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . 26.911 . -1.986 . 32.983 . . . . 75 . 4062 PP9 H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . 24.886 . -0.633 . 29.750 . . . . 76 . 4062 PP9 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 CHA C1A yes N 1 . 4062 PP9 2 . DOUB CHA C4D yes Z 2 . 4062 PP9 3 . SING CHA HHA no N 3 . 4062 PP9 4 . SING CHB C4A yes N 4 . 4062 PP9 5 . DOUB CHB C1B yes Z 5 . 4062 PP9 6 . SING CHB HHB no N 6 . 4062 PP9 7 . SING CHC C4B yes N 7 . 4062 PP9 8 . DOUB CHC C1C yes Z 8 . 4062 PP9 9 . SING CHC HHC no N 9 . 4062 PP9 10 . DOUB CHD C4C yes Z 10 . 4062 PP9 11 . SING CHD C1D yes N 11 . 4062 PP9 12 . SING CHD HHD no N 12 . 4062 PP9 13 . SING NA C1A yes N 13 . 4062 PP9 14 . SING NA C4A yes N 14 . 4062 PP9 15 . SING NA HNA no N 15 . 4062 PP9 16 . DOUB C1A C2A yes N 16 . 4062 PP9 17 . SING C2A C3A yes N 17 . 4062 PP9 18 . SING C2A CAA no N 18 . 4062 PP9 19 . DOUB C3A C4A yes N 19 . 4062 PP9 20 . SING C3A CMA no N 20 . 4062 PP9 21 . SING CMA HMA1 no N 21 . 4062 PP9 22 . SING CMA HMA2 no N 22 . 4062 PP9 23 . SING CMA HMA3 no N 23 . 4062 PP9 24 . SING CAA CBA no N 24 . 4062 PP9 25 . SING CAA HAA1 no N 25 . 4062 PP9 26 . SING CAA HAA2 no N 26 . 4062 PP9 27 . SING CBA CGA no N 27 . 4062 PP9 28 . SING CBA HBA1 no N 28 . 4062 PP9 29 . SING CBA HBA2 no N 29 . 4062 PP9 30 . DOUB CGA O1A no N 30 . 4062 PP9 31 . SING CGA O2A no N 31 . 4062 PP9 32 . SING O2A H2A no N 32 . 4062 PP9 33 . SING NB C1B yes N 33 . 4062 PP9 34 . DOUB NB C4B yes N 34 . 4062 PP9 35 . SING C1B C2B no N 35 . 4062 PP9 36 . DOUB C2B C3B no N 36 . 4062 PP9 37 . SING C2B CMB no N 37 . 4062 PP9 38 . SING C3B C4B no N 38 . 4062 PP9 39 . SING C3B CAB no N 39 . 4062 PP9 40 . SING CMB HMB1 no N 40 . 4062 PP9 41 . SING CMB HMB2 no N 41 . 4062 PP9 42 . SING CMB HMB3 no N 42 . 4062 PP9 43 . DOUB CAB CBB no N 43 . 4062 PP9 44 . SING CAB HAB no N 44 . 4062 PP9 45 . SING CBB HBB1 no N 45 . 4062 PP9 46 . SING CBB HBB2 no N 46 . 4062 PP9 47 . SING NC C1C yes N 47 . 4062 PP9 48 . SING NC C4C yes N 48 . 4062 PP9 49 . SING NC HNC no N 49 . 4062 PP9 50 . SING C1C C2C yes N 50 . 4062 PP9 51 . DOUB C2C C3C yes N 51 . 4062 PP9 52 . SING C2C CMC no N 52 . 4062 PP9 53 . SING C3C C4C yes N 53 . 4062 PP9 54 . SING C3C CAC no N 54 . 4062 PP9 55 . SING CMC HMC1 no N 55 . 4062 PP9 56 . SING CMC HMC2 no N 56 . 4062 PP9 57 . SING CMC HMC3 no N 57 . 4062 PP9 58 . DOUB CAC CBC no N 58 . 4062 PP9 59 . SING CAC HAC no N 59 . 4062 PP9 60 . SING CBC HBC1 no N 60 . 4062 PP9 61 . SING CBC HBC2 no N 61 . 4062 PP9 62 . DOUB ND C1D yes N 62 . 4062 PP9 63 . SING ND C4D yes N 63 . 4062 PP9 64 . SING C1D C2D no N 64 . 4062 PP9 65 . DOUB C2D C3D no N 65 . 4062 PP9 66 . SING C2D CMD no N 66 . 4062 PP9 67 . SING C3D C4D no N 67 . 4062 PP9 68 . SING C3D CAD no N 68 . 4062 PP9 69 . SING CMD HMD1 no N 69 . 4062 PP9 70 . SING CMD HMD2 no N 70 . 4062 PP9 71 . SING CMD HMD3 no N 71 . 4062 PP9 72 . SING CAD CBD no N 72 . 4062 PP9 73 . SING CAD HAD1 no N 73 . 4062 PP9 74 . SING CAD HAD2 no N 74 . 4062 PP9 75 . SING CBD CGD no N 75 . 4062 PP9 76 . SING CBD HBD1 no N 76 . 4062 PP9 77 . SING CBD HBD2 no N 77 . 4062 PP9 78 . DOUB CGD O1D no N 78 . 4062 PP9 79 . SING CGD O2D no N 79 . 4062 PP9 80 . SING O2D H2D no N 80 . 4062 PP9 stop_ save_ save_chem_comp_CMO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CMO _Chem_comp.Entry_ID 4062 _Chem_comp.ID CMO _Chem_comp.Provenance PDB _Chem_comp.Name 'CARBON MONOXIDE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CMO _Chem_comp.PDB_code CMO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CMO _Chem_comp.Number_atoms_all 2 _Chem_comp.Number_atoms_nh 2 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/CO/c1-2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C O' _Chem_comp.Formula_weight 28.010 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BZR _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/CO/c1-2 InChI InChI 1.03 4062 CMO UGFAIRIUMAVXCW-UHFFFAOYSA-N InChIKey InChI 1.03 4062 CMO [C-]#[O+] SMILES CACTVS 3.341 4062 CMO [C-]#[O+] SMILES 'OpenEye OEToolkits' 1.5.0 4062 CMO [C-]#[O+] SMILES_CANONICAL CACTVS 3.341 4062 CMO [C-]#[O+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4062 CMO [O+]#[C-] SMILES ACDLabs 10.04 4062 CMO 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 'carbon monooxide' 'SYSTEMATIC NAME' ACDLabs 10.04 4062 CMO 'carbon monoxide' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4062 CMO 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 C C C C . C . . N -1 . . . 1 no no . . . . -0.296 . 8.526 . 17.112 . 0.607 0.000 0.000 1 . 4062 CMO O O O O . O . . N 1 . . . 1 no no . . . . 0.023 . 7.997 . 18.053 . -0.600 0.000 0.000 2 . 4062 CMO 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 . TRIP C O no N 1 . 4062 CMO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4062 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'myoglobin carbon monoxide complex' [U-15N] 1 $MbCO . . . . . . . mM . . . . 4062 1 2 'potassium phosphate' . . . . . . . 0.05 . . mM . . . . 4062 1 3 D20 . . . . . . . 100 . . % . . . . 4062 1 stop_ save_ save_sample_two _Sample.Sf_category sample _Sample.Sf_framecode sample_two _Sample.Entry_ID 4062 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'myoglobin carbon monoxide complex' [U-15N] 1 $MbCO . . . . . . . mM . . . . 4062 2 2 'potassium phosphate' . . . . . . . 0.05 . . mM . . . . 4062 2 3 D20 . . . . . . . 10 . . % . . . . 4062 2 4 H2O . . . . . . . 90 . . % . . . . 4062 2 stop_ save_ ####################### # Sample conditions # ####################### save_experimental_conditions_MbCO _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode experimental_conditions_MbCO _Sample_condition_list.Entry_ID 4062 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.6 . n/a 4062 1 temperature 308 . K 4062 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4062 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AM-500 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_two _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_two _NMR_spectrometer.Entry_ID 4062 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX-600 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600MHz save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4062 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_one Bruker AM-500 . 500 . . . 4062 1 2 NMR_spectrometer_two Bruker AMX-600 . 600MHz . . . 4062 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 4062 _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 . . . . . . . . . . . . . . . . . 1 $experimental_conditions_MbCO . . . . . . . . . . . . . . . . . . . . . 4062 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_MbCO _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_MbCO _Chem_shift_reference.Entry_ID 4062 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; All 1H chemical shifts were referenced to the VAL68 CGH3 resonance at -2.32 ppm relative to water at 4.68 ppm N15 chemical shifts were indirectly referenced to liquid NH3 by using the H1 frequency of the H2O resonance ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 H2O . . . . . ppm 4.68 . . . . . . . . 4062 1 N 15 'liquid ammonia' . . . . . . 0. indirectly . . . . . . . 4062 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_MbCO _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_MbCO _Assigned_chem_shift_list.Entry_ID 4062 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $experimental_conditions_MbCO _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_MbCO _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 . . 2 $sample_two . 4062 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL HA H 1 4.31 . . 1 . . . . . . . . 4062 1 2 . 1 1 2 2 VAL HB H 1 2.15 . . 1 . . . . . . . . 4062 1 3 . 1 1 2 2 VAL HG11 H 1 0.91 . . 2 . . . . . . . . 4062 1 4 . 1 1 2 2 VAL HG12 H 1 0.91 . . 2 . . . . . . . . 4062 1 5 . 1 1 2 2 VAL HG13 H 1 0.91 . . 2 . . . . . . . . 4062 1 6 . 1 1 2 2 VAL HG21 H 1 0.95 . . 2 . . . . . . . . 4062 1 7 . 1 1 2 2 VAL HG22 H 1 0.95 . . 2 . . . . . . . . 4062 1 8 . 1 1 2 2 VAL HG23 H 1 0.95 . . 2 . . . . . . . . 4062 1 9 . 1 1 3 3 LEU H H 1 8.35 . . 1 . . . . . . . . 4062 1 10 . 1 1 3 3 LEU HA H 1 4.51 . . 1 . . . . . . . . 4062 1 11 . 1 1 3 3 LEU HB2 H 1 0.66 . . 1 . . . . . . . . 4062 1 12 . 1 1 3 3 LEU HB3 H 1 0.66 . . 1 . . . . . . . . 4062 1 13 . 1 1 3 3 LEU HG H 1 1.13 . . 1 . . . . . . . . 4062 1 14 . 1 1 3 3 LEU HD11 H 1 -0.37 . . 2 . . . . . . . . 4062 1 15 . 1 1 3 3 LEU HD12 H 1 -0.37 . . 2 . . . . . . . . 4062 1 16 . 1 1 3 3 LEU HD13 H 1 -0.37 . . 2 . . . . . . . . 4062 1 17 . 1 1 3 3 LEU HD21 H 1 0.35 . . 2 . . . . . . . . 4062 1 18 . 1 1 3 3 LEU HD22 H 1 0.35 . . 2 . . . . . . . . 4062 1 19 . 1 1 3 3 LEU HD23 H 1 0.35 . . 2 . . . . . . . . 4062 1 20 . 1 1 3 3 LEU N N 15 126.2 . . 1 . . . . . . . . 4062 1 21 . 1 1 4 4 SER H H 1 9.14 . . 1 . . . . . . . . 4062 1 22 . 1 1 4 4 SER HA H 1 4.59 . . 1 . . . . . . . . 4062 1 23 . 1 1 4 4 SER N N 15 117.7 . . 1 . . . . . . . . 4062 1 24 . 1 1 5 5 GLU H H 1 9.14 . . 1 . . . . . . . . 4062 1 25 . 1 1 5 5 GLU HA H 1 4.44 . . 1 . . . . . . . . 4062 1 26 . 1 1 5 5 GLU HB2 H 1 2.06 . . 2 . . . . . . . . 4062 1 27 . 1 1 5 5 GLU HB3 H 1 2.23 . . 2 . . . . . . . . 4062 1 28 . 1 1 5 5 GLU N N 15 121.4 . . 1 . . . . . . . . 4062 1 29 . 1 1 6 6 GLY H H 1 8.66 . . 1 . . . . . . . . 4062 1 30 . 1 1 6 6 GLY HA2 H 1 3.87 . . 1 . . . . . . . . 4062 1 31 . 1 1 6 6 GLY HA3 H 1 3.87 . . 1 . . . . . . . . 4062 1 32 . 1 1 6 6 GLY N N 15 106.0 . . 1 . . . . . . . . 4062 1 33 . 1 1 7 7 GLU H H 1 7.81 . . 1 . . . . . . . . 4062 1 34 . 1 1 7 7 GLU HA H 1 3.90 . . 1 . . . . . . . . 4062 1 35 . 1 1 7 7 GLU HB2 H 1 2.06 . . 2 . . . . . . . . 4062 1 36 . 1 1 7 7 GLU HB3 H 1 2.33 . . 2 . . . . . . . . 4062 1 37 . 1 1 7 7 GLU N N 15 122.8 . . 1 . . . . . . . . 4062 1 38 . 1 1 8 8 TRP H H 1 8.56 . . 1 . . . . . . . . 4062 1 39 . 1 1 8 8 TRP HA H 1 4.58 . . 1 . . . . . . . . 4062 1 40 . 1 1 8 8 TRP HB2 H 1 3.12 . . 2 . . . . . . . . 4062 1 41 . 1 1 8 8 TRP HB3 H 1 3.40 . . 2 . . . . . . . . 4062 1 42 . 1 1 8 8 TRP HD1 H 1 6.97 . . 1 . . . . . . . . 4062 1 43 . 1 1 8 8 TRP HE1 H 1 7.44 . . 1 . . . . . . . . 4062 1 44 . 1 1 8 8 TRP HE3 H 1 9.67 . . 1 . . . . . . . . 4062 1 45 . 1 1 8 8 TRP HZ2 H 1 7.16 . . 1 . . . . . . . . 4062 1 46 . 1 1 8 8 TRP HZ3 H 1 7.06 . . 1 . . . . . . . . 4062 1 47 . 1 1 8 8 TRP HH2 H 1 7.28 . . 1 . . . . . . . . 4062 1 48 . 1 1 8 8 TRP N N 15 119.0 . . 1 . . . . . . . . 4062 1 49 . 1 1 8 8 TRP NE1 N 15 129.4 . . 1 . . . . . . . . 4062 1 50 . 1 1 9 9 GLN H H 1 8.52 . . 1 . . . . . . . . 4062 1 51 . 1 1 9 9 GLN HA H 1 4.11 . . 1 . . . . . . . . 4062 1 52 . 1 1 9 9 GLN HB2 H 1 2.26 . . 1 . . . . . . . . 4062 1 53 . 1 1 9 9 GLN HB3 H 1 2.26 . . 1 . . . . . . . . 4062 1 54 . 1 1 9 9 GLN N N 15 116.9 . . 1 . . . . . . . . 4062 1 55 . 1 1 10 10 LEU H H 1 7.63 . . 1 . . . . . . . . 4062 1 56 . 1 1 10 10 LEU HA H 1 4.26 . . 1 . . . . . . . . 4062 1 57 . 1 1 10 10 LEU HB2 H 1 1.37 . . 1 . . . . . . . . 4062 1 58 . 1 1 10 10 LEU HB3 H 1 1.37 . . 1 . . . . . . . . 4062 1 59 . 1 1 10 10 LEU HG H 1 1.87 . . 1 . . . . . . . . 4062 1 60 . 1 1 10 10 LEU HD11 H 1 0.77 . . 2 . . . . . . . . 4062 1 61 . 1 1 10 10 LEU HD12 H 1 0.77 . . 2 . . . . . . . . 4062 1 62 . 1 1 10 10 LEU HD13 H 1 0.77 . . 2 . . . . . . . . 4062 1 63 . 1 1 10 10 LEU HD21 H 1 0.84 . . 2 . . . . . . . . 4062 1 64 . 1 1 10 10 LEU HD22 H 1 0.84 . . 2 . . . . . . . . 4062 1 65 . 1 1 10 10 LEU HD23 H 1 0.84 . . 2 . . . . . . . . 4062 1 66 . 1 1 10 10 LEU N N 15 120.3 . . 1 . . . . . . . . 4062 1 67 . 1 1 11 11 VAL H H 1 8.00 . . 1 . . . . . . . . 4062 1 68 . 1 1 11 11 VAL HA H 1 3.70 . . 1 . . . . . . . . 4062 1 69 . 1 1 11 11 VAL HB H 1 2.66 . . 1 . . . . . . . . 4062 1 70 . 1 1 11 11 VAL HG11 H 1 0.90 . . 2 . . . . . . . . 4062 1 71 . 1 1 11 11 VAL HG12 H 1 0.90 . . 2 . . . . . . . . 4062 1 72 . 1 1 11 11 VAL HG13 H 1 0.90 . . 2 . . . . . . . . 4062 1 73 . 1 1 11 11 VAL HG21 H 1 1.10 . . 2 . . . . . . . . 4062 1 74 . 1 1 11 11 VAL HG22 H 1 1.10 . . 2 . . . . . . . . 4062 1 75 . 1 1 11 11 VAL HG23 H 1 1.10 . . 2 . . . . . . . . 4062 1 76 . 1 1 11 11 VAL N N 15 120.3 . . 1 . . . . . . . . 4062 1 77 . 1 1 12 12 LEU H H 1 8.81 . . 1 . . . . . . . . 4062 1 78 . 1 1 12 12 LEU HA H 1 4.29 . . 1 . . . . . . . . 4062 1 79 . 1 1 12 12 LEU HB2 H 1 1.66 . . 2 . . . . . . . . 4062 1 80 . 1 1 12 12 LEU HB3 H 1 1.97 . . 2 . . . . . . . . 4062 1 81 . 1 1 12 12 LEU HG H 1 2.10 . . 1 . . . . . . . . 4062 1 82 . 1 1 12 12 LEU HD11 H 1 0.85 . . 2 . . . . . . . . 4062 1 83 . 1 1 12 12 LEU HD12 H 1 0.85 . . 2 . . . . . . . . 4062 1 84 . 1 1 12 12 LEU HD13 H 1 0.85 . . 2 . . . . . . . . 4062 1 85 . 1 1 12 12 LEU HD21 H 1 0.95 . . 2 . . . . . . . . 4062 1 86 . 1 1 12 12 LEU HD22 H 1 0.95 . . 2 . . . . . . . . 4062 1 87 . 1 1 12 12 LEU HD23 H 1 0.95 . . 2 . . . . . . . . 4062 1 88 . 1 1 12 12 LEU N N 15 118.1 . . 1 . . . . . . . . 4062 1 89 . 1 1 13 13 HIS H H 1 8.60 . . 1 . . . . . . . . 4062 1 90 . 1 1 13 13 HIS HA H 1 4.51 . . 1 . . . . . . . . 4062 1 91 . 1 1 13 13 HIS HB2 H 1 3.48 . . 1 . . . . . . . . 4062 1 92 . 1 1 13 13 HIS HB3 H 1 3.48 . . 1 . . . . . . . . 4062 1 93 . 1 1 13 13 HIS HD2 H 1 7.26 . . 1 . . . . . . . . 4062 1 94 . 1 1 13 13 HIS HE1 H 1 8.46 . . 1 . . . . . . . . 4062 1 95 . 1 1 13 13 HIS N N 15 121.2 . . 1 . . . . . . . . 4062 1 96 . 1 1 14 14 VAL H H 1 7.93 . . 1 . . . . . . . . 4062 1 97 . 1 1 14 14 VAL HA H 1 3.60 . . 1 . . . . . . . . 4062 1 98 . 1 1 14 14 VAL HB H 1 2.44 . . 1 . . . . . . . . 4062 1 99 . 1 1 14 14 VAL HG11 H 1 0.96 . . 2 . . . . . . . . 4062 1 100 . 1 1 14 14 VAL HG12 H 1 0.96 . . 2 . . . . . . . . 4062 1 101 . 1 1 14 14 VAL HG13 H 1 0.96 . . 2 . . . . . . . . 4062 1 102 . 1 1 14 14 VAL HG21 H 1 1.19 . . 2 . . . . . . . . 4062 1 103 . 1 1 14 14 VAL HG22 H 1 1.19 . . 2 . . . . . . . . 4062 1 104 . 1 1 14 14 VAL HG23 H 1 1.19 . . 2 . . . . . . . . 4062 1 105 . 1 1 14 14 VAL N N 15 118.5 . . 1 . . . . . . . . 4062 1 106 . 1 1 15 15 TRP H H 1 9.04 . . 1 . . . . . . . . 4062 1 107 . 1 1 15 15 TRP HA H 1 3.83 . . 1 . . . . . . . . 4062 1 108 . 1 1 15 15 TRP HB2 H 1 3.20 . . 2 . . . . . . . . 4062 1 109 . 1 1 15 15 TRP HB3 H 1 3.44 . . 2 . . . . . . . . 4062 1 110 . 1 1 15 15 TRP HD1 H 1 7.03 . . 1 . . . . . . . . 4062 1 111 . 1 1 15 15 TRP HE1 H 1 10.27 . . 1 . . . . . . . . 4062 1 112 . 1 1 15 15 TRP HE3 H 1 7.13 . . 1 . . . . . . . . 4062 1 113 . 1 1 15 15 TRP HZ2 H 1 7.51 . . 3 . . . . . . . . 4062 1 114 . 1 1 15 15 TRP HZ3 H 1 6.68 . . 3 . . . . . . . . 4062 1 115 . 1 1 15 15 TRP HH2 H 1 6.92 . . 1 . . . . . . . . 4062 1 116 . 1 1 15 15 TRP N N 15 122.2 . . 1 . . . . . . . . 4062 1 117 . 1 1 15 15 TRP NE1 N 15 128.0 . . 1 . . . . . . . . 4062 1 118 . 1 1 16 16 ALA H H 1 7.61 . . 1 . . . . . . . . 4062 1 119 . 1 1 16 16 ALA HA H 1 4.14 . . 1 . . . . . . . . 4062 1 120 . 1 1 16 16 ALA HB1 H 1 1.45 . . 1 . . . . . . . . 4062 1 121 . 1 1 16 16 ALA HB2 H 1 1.45 . . 1 . . . . . . . . 4062 1 122 . 1 1 16 16 ALA HB3 H 1 1.45 . . 1 . . . . . . . . 4062 1 123 . 1 1 16 16 ALA N N 15 118.6 . . 1 . . . . . . . . 4062 1 124 . 1 1 17 17 LYS H H 1 7.17 . . 1 . . . . . . . . 4062 1 125 . 1 1 17 17 LYS HA H 1 3.84 . . 1 . . . . . . . . 4062 1 126 . 1 1 17 17 LYS HB2 H 1 1.46 . . 1 . . . . . . . . 4062 1 127 . 1 1 17 17 LYS HB3 H 1 1.46 . . 1 . . . . . . . . 4062 1 128 . 1 1 17 17 LYS N N 15 115.4 . . 1 . . . . . . . . 4062 1 129 . 1 1 18 18 VAL H H 1 6.72 . . 1 . . . . . . . . 4062 1 130 . 1 1 18 18 VAL HA H 1 1.56 . . 1 . . . . . . . . 4062 1 131 . 1 1 18 18 VAL HB H 1 0.87 . . 1 . . . . . . . . 4062 1 132 . 1 1 18 18 VAL HG11 H 1 -0.47 . . 2 . . . . . . . . 4062 1 133 . 1 1 18 18 VAL HG12 H 1 -0.47 . . 2 . . . . . . . . 4062 1 134 . 1 1 18 18 VAL HG13 H 1 -0.47 . . 2 . . . . . . . . 4062 1 135 . 1 1 18 18 VAL HG21 H 1 -0.10 . . 2 . . . . . . . . 4062 1 136 . 1 1 18 18 VAL HG22 H 1 -0.10 . . 2 . . . . . . . . 4062 1 137 . 1 1 18 18 VAL HG23 H 1 -0.10 . . 2 . . . . . . . . 4062 1 138 . 1 1 18 18 VAL N N 15 121.2 . . 1 . . . . . . . . 4062 1 139 . 1 1 19 19 GLU H H 1 7.44 . . 1 . . . . . . . . 4062 1 140 . 1 1 19 19 GLU HA H 1 3.49 . . 1 . . . . . . . . 4062 1 141 . 1 1 19 19 GLU HB2 H 1 1.90 . . 1 . . . . . . . . 4062 1 142 . 1 1 19 19 GLU HB3 H 1 1.90 . . 1 . . . . . . . . 4062 1 143 . 1 1 19 19 GLU N N 15 114.4 . . 1 . . . . . . . . 4062 1 144 . 1 1 20 20 ALA H H 1 6.85 . . 1 . . . . . . . . 4062 1 145 . 1 1 20 20 ALA HA H 1 4.22 . . 1 . . . . . . . . 4062 1 146 . 1 1 20 20 ALA HB1 H 1 1.43 . . 1 . . . . . . . . 4062 1 147 . 1 1 20 20 ALA HB2 H 1 1.43 . . 1 . . . . . . . . 4062 1 148 . 1 1 20 20 ALA HB3 H 1 1.43 . . 1 . . . . . . . . 4062 1 149 . 1 1 20 20 ALA N N 15 119.6 . . 1 . . . . . . . . 4062 1 150 . 1 1 21 21 ASP H H 1 7.55 . . 1 . . . . . . . . 4062 1 151 . 1 1 21 21 ASP HA H 1 4.84 . . 1 . . . . . . . . 4062 1 152 . 1 1 21 21 ASP HB2 H 1 2.44 . . 2 . . . . . . . . 4062 1 153 . 1 1 21 21 ASP HB3 H 1 2.84 . . 2 . . . . . . . . 4062 1 154 . 1 1 21 21 ASP N N 15 115.5 . . 1 . . . . . . . . 4062 1 155 . 1 1 22 22 VAL H H 1 8.72 . . 1 . . . . . . . . 4062 1 156 . 1 1 22 22 VAL HA H 1 3.49 . . 1 . . . . . . . . 4062 1 157 . 1 1 22 22 VAL HB H 1 2.03 . . 1 . . . . . . . . 4062 1 158 . 1 1 22 22 VAL HG11 H 1 0.97 . . 1 . . . . . . . . 4062 1 159 . 1 1 22 22 VAL HG12 H 1 0.97 . . 1 . . . . . . . . 4062 1 160 . 1 1 22 22 VAL HG13 H 1 0.97 . . 1 . . . . . . . . 4062 1 161 . 1 1 22 22 VAL HG21 H 1 0.97 . . 1 . . . . . . . . 4062 1 162 . 1 1 22 22 VAL HG22 H 1 0.97 . . 1 . . . . . . . . 4062 1 163 . 1 1 22 22 VAL HG23 H 1 0.97 . . 1 . . . . . . . . 4062 1 164 . 1 1 22 22 VAL N N 15 129.9 . . 1 . . . . . . . . 4062 1 165 . 1 1 23 23 ALA H H 1 8.49 . . 1 . . . . . . . . 4062 1 166 . 1 1 23 23 ALA HA H 1 3.87 . . 1 . . . . . . . . 4062 1 167 . 1 1 23 23 ALA HB1 H 1 1.20 . . 1 . . . . . . . . 4062 1 168 . 1 1 23 23 ALA HB2 H 1 1.20 . . 1 . . . . . . . . 4062 1 169 . 1 1 23 23 ALA HB3 H 1 1.20 . . 1 . . . . . . . . 4062 1 170 . 1 1 23 23 ALA N N 15 122.2 . . 1 . . . . . . . . 4062 1 171 . 1 1 24 24 GLY H H 1 8.04 . . 1 . . . . . . . . 4062 1 172 . 1 1 24 24 GLY HA2 H 1 3.75 . . 2 . . . . . . . . 4062 1 173 . 1 1 24 24 GLY HA3 H 1 3.83 . . 2 . . . . . . . . 4062 1 174 . 1 1 24 24 GLY N N 15 105.6 . . 1 . . . . . . . . 4062 1 175 . 1 1 25 25 HIS H H 1 7.56 . . 1 . . . . . . . . 4062 1 176 . 1 1 25 25 HIS HA H 1 3.69 . . 1 . . . . . . . . 4062 1 177 . 1 1 25 25 HIS HB2 H 1 2.50 . . 2 . . . . . . . . 4062 1 178 . 1 1 25 25 HIS HB3 H 1 2.69 . . 2 . . . . . . . . 4062 1 179 . 1 1 25 25 HIS HD2 H 1 6.28 . . 1 . . . . . . . . 4062 1 180 . 1 1 25 25 HIS HE1 H 1 7.91 . . 1 . . . . . . . . 4062 1 181 . 1 1 25 25 HIS N N 15 116.0 . . 1 . . . . . . . . 4062 1 182 . 1 1 26 26 GLY H H 1 8.69 . . 1 . . . . . . . . 4062 1 183 . 1 1 26 26 GLY HA2 H 1 3.10 . . 2 . . . . . . . . 4062 1 184 . 1 1 26 26 GLY HA3 H 1 3.27 . . 2 . . . . . . . . 4062 1 185 . 1 1 26 26 GLY N N 15 107.8 . . 1 . . . . . . . . 4062 1 186 . 1 1 27 27 GLN H H 1 7.93 . . 1 . . . . . . . . 4062 1 187 . 1 1 27 27 GLN HA H 1 3.42 . . 1 . . . . . . . . 4062 1 188 . 1 1 27 27 GLN HB2 H 1 1.90 . . 1 . . . . . . . . 4062 1 189 . 1 1 27 27 GLN HB3 H 1 1.90 . . 1 . . . . . . . . 4062 1 190 . 1 1 27 27 GLN N N 15 120.3 . . 1 . . . . . . . . 4062 1 191 . 1 1 28 28 ASP H H 1 7.47 . . 1 . . . . . . . . 4062 1 192 . 1 1 28 28 ASP HA H 1 4.06 . . 1 . . . . . . . . 4062 1 193 . 1 1 28 28 ASP HB2 H 1 2.41 . . 2 . . . . . . . . 4062 1 194 . 1 1 28 28 ASP HB3 H 1 2.57 . . 2 . . . . . . . . 4062 1 195 . 1 1 28 28 ASP N N 15 117.0 . . 1 . . . . . . . . 4062 1 196 . 1 1 29 29 ILE H H 1 8.16 . . 1 . . . . . . . . 4062 1 197 . 1 1 29 29 ILE HA H 1 3.31 . . 1 . . . . . . . . 4062 1 198 . 1 1 29 29 ILE HB H 1 1.52 . . 1 . . . . . . . . 4062 1 199 . 1 1 29 29 ILE HG12 H 1 0.97 . . 2 . . . . . . . . 4062 1 200 . 1 1 29 29 ILE HG13 H 1 0.49 . . 2 . . . . . . . . 4062 1 201 . 1 1 29 29 ILE HD11 H 1 0.74 . . 1 . . . . . . . . 4062 1 202 . 1 1 29 29 ILE HD12 H 1 0.74 . . 1 . . . . . . . . 4062 1 203 . 1 1 29 29 ILE HD13 H 1 0.74 . . 1 . . . . . . . . 4062 1 204 . 1 1 29 29 ILE N N 15 119.8 . . 1 . . . . . . . . 4062 1 205 . 1 1 30 30 LEU H H 1 7.20 . . 1 . . . . . . . . 4062 1 206 . 1 1 30 30 LEU HA H 1 3.00 . . 1 . . . . . . . . 4062 1 207 . 1 1 30 30 LEU HB2 H 1 0.17 . . 2 . . . . . . . . 4062 1 208 . 1 1 30 30 LEU HB3 H 1 1.03 . . 2 . . . . . . . . 4062 1 209 . 1 1 30 30 LEU HG H 1 0.86 . . 1 . . . . . . . . 4062 1 210 . 1 1 30 30 LEU HD11 H 1 -0.69 . . 2 . . . . . . . . 4062 1 211 . 1 1 30 30 LEU HD12 H 1 -0.69 . . 2 . . . . . . . . 4062 1 212 . 1 1 30 30 LEU HD13 H 1 -0.69 . . 2 . . . . . . . . 4062 1 213 . 1 1 30 30 LEU HD21 H 1 -0.29 . . 2 . . . . . . . . 4062 1 214 . 1 1 30 30 LEU HD22 H 1 -0.29 . . 2 . . . . . . . . 4062 1 215 . 1 1 30 30 LEU HD23 H 1 -0.29 . . 2 . . . . . . . . 4062 1 216 . 1 1 30 30 LEU N N 15 118.2 . . 1 . . . . . . . . 4062 1 217 . 1 1 31 31 ILE H H 1 7.86 . . 1 . . . . . . . . 4062 1 218 . 1 1 31 31 ILE HA H 1 3.31 . . 1 . . . . . . . . 4062 1 219 . 1 1 31 31 ILE HB H 1 1.56 . . 1 . . . . . . . . 4062 1 220 . 1 1 31 31 ILE HG12 H 1 1.60 . . 2 . . . . . . . . 4062 1 221 . 1 1 31 31 ILE HG13 H 1 0.74 . . 2 . . . . . . . . 4062 1 222 . 1 1 31 31 ILE HD11 H 1 0.49 . . 1 . . . . . . . . 4062 1 223 . 1 1 31 31 ILE HD12 H 1 0.49 . . 1 . . . . . . . . 4062 1 224 . 1 1 31 31 ILE HD13 H 1 0.49 . . 1 . . . . . . . . 4062 1 225 . 1 1 31 31 ILE N N 15 115.8 . . 1 . . . . . . . . 4062 1 226 . 1 1 32 32 ARG H H 1 7.72 . . 1 . . . . . . . . 4062 1 227 . 1 1 32 32 ARG HA H 1 3.88 . . 1 . . . . . . . . 4062 1 228 . 1 1 32 32 ARG N N 15 118.0 . . 1 . . . . . . . . 4062 1 229 . 1 1 33 33 LEU H H 1 7.92 . . 1 . . . . . . . . 4062 1 230 . 1 1 33 33 LEU HA H 1 3.94 . . 1 . . . . . . . . 4062 1 231 . 1 1 33 33 LEU HG H 1 1.94 . . 1 . . . . . . . . 4062 1 232 . 1 1 33 33 LEU HD11 H 1 0.60 . . 2 . . . . . . . . 4062 1 233 . 1 1 33 33 LEU HD12 H 1 0.60 . . 2 . . . . . . . . 4062 1 234 . 1 1 33 33 LEU HD13 H 1 0.60 . . 2 . . . . . . . . 4062 1 235 . 1 1 33 33 LEU HD21 H 1 0.96 . . 2 . . . . . . . . 4062 1 236 . 1 1 33 33 LEU HD22 H 1 0.96 . . 2 . . . . . . . . 4062 1 237 . 1 1 33 33 LEU HD23 H 1 0.96 . . 2 . . . . . . . . 4062 1 238 . 1 1 33 33 LEU N N 15 122.6 . . 1 . . . . . . . . 4062 1 239 . 1 1 34 34 PHE H H 1 7.93 . . 1 . . . . . . . . 4062 1 240 . 1 1 34 34 PHE HA H 1 4.36 . . 1 . . . . . . . . 4062 1 241 . 1 1 34 34 PHE HB2 H 1 2.89 . . 2 . . . . . . . . 4062 1 242 . 1 1 34 34 PHE HB3 H 1 2.97 . . 2 . . . . . . . . 4062 1 243 . 1 1 34 34 PHE HD1 H 1 7.00 . . 1 . . . . . . . . 4062 1 244 . 1 1 34 34 PHE HD2 H 1 7.00 . . 1 . . . . . . . . 4062 1 245 . 1 1 34 34 PHE HE1 H 1 6.46 . . 1 . . . . . . . . 4062 1 246 . 1 1 34 34 PHE HE2 H 1 6.46 . . 1 . . . . . . . . 4062 1 247 . 1 1 34 34 PHE HZ H 1 5.21 . . 1 . . . . . . . . 4062 1 248 . 1 1 34 34 PHE N N 15 116.4 . . 1 . . . . . . . . 4062 1 249 . 1 1 35 35 LYS H H 1 8.56 . . 1 . . . . . . . . 4062 1 250 . 1 1 35 35 LYS HA H 1 4.03 . . 1 . . . . . . . . 4062 1 251 . 1 1 35 35 LYS HB2 H 1 1.73 . . 1 . . . . . . . . 4062 1 252 . 1 1 35 35 LYS HB3 H 1 1.73 . . 1 . . . . . . . . 4062 1 253 . 1 1 35 35 LYS N N 15 116.7 . . 1 . . . . . . . . 4062 1 254 . 1 1 36 36 SER H H 1 8.15 . . 1 . . . . . . . . 4062 1 255 . 1 1 36 36 SER HA H 1 4.02 . . 1 . . . . . . . . 4062 1 256 . 1 1 36 36 SER HB2 H 1 3.41 . . 2 . . . . . . . . 4062 1 257 . 1 1 36 36 SER HB3 H 1 3.68 . . 2 . . . . . . . . 4062 1 258 . 1 1 36 36 SER N N 15 113.0 . . 1 . . . . . . . . 4062 1 259 . 1 1 37 37 HIS H H 1 8.05 . . 1 . . . . . . . . 4062 1 260 . 1 1 37 37 HIS HA H 1 4.84 . . 1 . . . . . . . . 4062 1 261 . 1 1 37 37 HIS HB2 H 1 2.94 . . 1 . . . . . . . . 4062 1 262 . 1 1 37 37 HIS HB3 H 1 2.94 . . 1 . . . . . . . . 4062 1 263 . 1 1 37 37 HIS HD2 H 1 7.10 . . 1 . . . . . . . . 4062 1 264 . 1 1 37 37 HIS HE1 H 1 8.15 . . 1 . . . . . . . . 4062 1 265 . 1 1 37 37 HIS N N 15 117.1 . . 1 . . . . . . . . 4062 1 266 . 1 1 39 39 GLU H H 1 11.03 . . 1 . . . . . . . . 4062 1 267 . 1 1 39 39 GLU HA H 1 4.48 . . 1 . . . . . . . . 4062 1 268 . 1 1 39 39 GLU HB2 H 1 2.74 . . 1 . . . . . . . . 4062 1 269 . 1 1 39 39 GLU HB3 H 1 2.74 . . 1 . . . . . . . . 4062 1 270 . 1 1 39 39 GLU N N 15 121.8 . . 1 . . . . . . . . 4062 1 271 . 1 1 40 40 THR H H 1 8.73 . . 1 . . . . . . . . 4062 1 272 . 1 1 40 40 THR HA H 1 4.19 . . 1 . . . . . . . . 4062 1 273 . 1 1 40 40 THR HG21 H 1 1.14 . . 1 . . . . . . . . 4062 1 274 . 1 1 40 40 THR HG22 H 1 1.14 . . 1 . . . . . . . . 4062 1 275 . 1 1 40 40 THR HG23 H 1 1.14 . . 1 . . . . . . . . 4062 1 276 . 1 1 40 40 THR N N 15 113.3 . . 1 . . . . . . . . 4062 1 277 . 1 1 41 41 LEU H H 1 7.32 . . 1 . . . . . . . . 4062 1 278 . 1 1 41 41 LEU HA H 1 3.85 . . 1 . . . . . . . . 4062 1 279 . 1 1 41 41 LEU HB2 H 1 1.02 . . 2 . . . . . . . . 4062 1 280 . 1 1 41 41 LEU HB3 H 1 1.81 . . 2 . . . . . . . . 4062 1 281 . 1 1 41 41 LEU HG H 1 1.24 . . 1 . . . . . . . . 4062 1 282 . 1 1 41 41 LEU HD11 H 1 -0.08 . . 2 . . . . . . . . 4062 1 283 . 1 1 41 41 LEU HD12 H 1 -0.08 . . 2 . . . . . . . . 4062 1 284 . 1 1 41 41 LEU HD13 H 1 -0.08 . . 2 . . . . . . . . 4062 1 285 . 1 1 41 41 LEU HD21 H 1 0.47 . . 2 . . . . . . . . 4062 1 286 . 1 1 41 41 LEU HD22 H 1 0.47 . . 2 . . . . . . . . 4062 1 287 . 1 1 41 41 LEU HD23 H 1 0.47 . . 2 . . . . . . . . 4062 1 288 . 1 1 41 41 LEU N N 15 123.4 . . 1 . . . . . . . . 4062 1 289 . 1 1 42 42 GLU H H 1 7.22 . . 1 . . . . . . . . 4062 1 290 . 1 1 42 42 GLU HA H 1 4.04 . . 1 . . . . . . . . 4062 1 291 . 1 1 42 42 GLU N N 15 113.0 . . 1 . . . . . . . . 4062 1 292 . 1 1 43 43 LYS H H 1 7.69 . . 1 . . . . . . . . 4062 1 293 . 1 1 43 43 LYS HA H 1 4.07 . . 1 . . . . . . . . 4062 1 294 . 1 1 43 43 LYS HB2 H 1 2.28 . . 2 . . . . . . . . 4062 1 295 . 1 1 43 43 LYS HB3 H 1 2.90 . . 2 . . . . . . . . 4062 1 296 . 1 1 43 43 LYS N N 15 113.2 . . 1 . . . . . . . . 4062 1 297 . 1 1 44 44 PHE H H 1 8.32 . . 1 . . . . . . . . 4062 1 298 . 1 1 44 44 PHE HA H 1 5.01 . . 1 . . . . . . . . 4062 1 299 . 1 1 44 44 PHE HB2 H 1 2.69 . . 2 . . . . . . . . 4062 1 300 . 1 1 44 44 PHE HB3 H 1 3.29 . . 2 . . . . . . . . 4062 1 301 . 1 1 44 44 PHE HD1 H 1 7.29 . . 1 . . . . . . . . 4062 1 302 . 1 1 44 44 PHE HD2 H 1 7.29 . . 1 . . . . . . . . 4062 1 303 . 1 1 44 44 PHE HE1 H 1 6.07 . . 1 . . . . . . . . 4062 1 304 . 1 1 44 44 PHE HE2 H 1 6.07 . . 1 . . . . . . . . 4062 1 305 . 1 1 44 44 PHE HZ H 1 4.73 . . 1 . . . . . . . . 4062 1 306 . 1 1 44 44 PHE N N 15 118.8 . . 1 . . . . . . . . 4062 1 307 . 1 1 45 45 ASP H H 1 8.83 . . 1 . . . . . . . . 4062 1 308 . 1 1 45 45 ASP HA H 1 4.28 . . 1 . . . . . . . . 4062 1 309 . 1 1 45 45 ASP HB2 H 1 2.74 . . 1 . . . . . . . . 4062 1 310 . 1 1 45 45 ASP HB3 H 1 2.74 . . 1 . . . . . . . . 4062 1 311 . 1 1 45 45 ASP N N 15 126.4 . . 1 . . . . . . . . 4062 1 312 . 1 1 46 46 ARG H H 1 8.98 . . 1 . . . . . . . . 4062 1 313 . 1 1 46 46 ARG HA H 1 4.12 . . 1 . . . . . . . . 4062 1 314 . 1 1 46 46 ARG HB2 H 1 1.12 . . 1 . . . . . . . . 4062 1 315 . 1 1 46 46 ARG HB3 H 1 1.12 . . 1 . . . . . . . . 4062 1 316 . 1 1 46 46 ARG N N 15 114.0 . . 1 . . . . . . . . 4062 1 317 . 1 1 47 47 PHE H H 1 7.07 . . 1 . . . . . . . . 4062 1 318 . 1 1 47 47 PHE HA H 1 5.11 . . 1 . . . . . . . . 4062 1 319 . 1 1 47 47 PHE HB2 H 1 2.29 . . 2 . . . . . . . . 4062 1 320 . 1 1 47 47 PHE HB3 H 1 3.27 . . 2 . . . . . . . . 4062 1 321 . 1 1 47 47 PHE HD1 H 1 6.76 . . 1 . . . . . . . . 4062 1 322 . 1 1 47 47 PHE HD2 H 1 6.76 . . 1 . . . . . . . . 4062 1 323 . 1 1 47 47 PHE HE1 H 1 6.49 . . 1 . . . . . . . . 4062 1 324 . 1 1 47 47 PHE HE2 H 1 6.49 . . 1 . . . . . . . . 4062 1 325 . 1 1 47 47 PHE HZ H 1 6.58 . . 1 . . . . . . . . 4062 1 326 . 1 1 47 47 PHE N N 15 112.3 . . 1 . . . . . . . . 4062 1 327 . 1 1 48 48 LYS H H 1 7.59 . . 1 . . . . . . . . 4062 1 328 . 1 1 48 48 LYS HA H 1 3.91 . . 1 . . . . . . . . 4062 1 329 . 1 1 48 48 LYS N N 15 116.6 . . 1 . . . . . . . . 4062 1 330 . 1 1 49 49 HIS HA H 1 3.91 . . 1 . . . . . . . . 4062 1 331 . 1 1 49 49 HIS HB2 H 1 3.04 . . 2 . . . . . . . . 4062 1 332 . 1 1 49 49 HIS HB3 H 1 3.16 . . 2 . . . . . . . . 4062 1 333 . 1 1 49 49 HIS HD2 H 1 7.17 . . 1 . . . . . . . . 4062 1 334 . 1 1 49 49 HIS HE1 H 1 8.32 . . 1 . . . . . . . . 4062 1 335 . 1 1 50 50 LEU H H 1 7.54 . . 1 . . . . . . . . 4062 1 336 . 1 1 50 50 LEU HA H 1 4.04 . . 1 . . . . . . . . 4062 1 337 . 1 1 50 50 LEU HB2 H 1 1.92 . . 2 . . . . . . . . 4062 1 338 . 1 1 50 50 LEU HB3 H 1 0.76 . . 2 . . . . . . . . 4062 1 339 . 1 1 50 50 LEU HG H 1 1.15 . . 1 . . . . . . . . 4062 1 340 . 1 1 50 50 LEU HD11 H 1 0.63 . . 2 . . . . . . . . 4062 1 341 . 1 1 50 50 LEU HD12 H 1 0.63 . . 2 . . . . . . . . 4062 1 342 . 1 1 50 50 LEU HD13 H 1 0.63 . . 2 . . . . . . . . 4062 1 343 . 1 1 50 50 LEU HD21 H 1 0.87 . . 2 . . . . . . . . 4062 1 344 . 1 1 50 50 LEU HD22 H 1 0.87 . . 2 . . . . . . . . 4062 1 345 . 1 1 50 50 LEU HD23 H 1 0.87 . . 2 . . . . . . . . 4062 1 346 . 1 1 50 50 LEU N N 15 123.9 . . 1 . . . . . . . . 4062 1 347 . 1 1 51 51 LYS H H 1 8.23 . . 1 . . . . . . . . 4062 1 348 . 1 1 51 51 LYS HA H 1 4.28 . . 1 . . . . . . . . 4062 1 349 . 1 1 51 51 LYS HB2 H 1 1.90 . . 1 . . . . . . . . 4062 1 350 . 1 1 51 51 LYS HB3 H 1 1.90 . . 1 . . . . . . . . 4062 1 351 . 1 1 51 51 LYS N N 15 119.1 . . 1 . . . . . . . . 4062 1 352 . 1 1 52 52 THR H H 1 7.58 . . 1 . . . . . . . . 4062 1 353 . 1 1 52 52 THR HG21 H 1 1.18 . . 1 . . . . . . . . 4062 1 354 . 1 1 52 52 THR HG22 H 1 1.18 . . 1 . . . . . . . . 4062 1 355 . 1 1 52 52 THR HG23 H 1 1.18 . . 1 . . . . . . . . 4062 1 356 . 1 1 52 52 THR N N 15 107.1 . . 1 . . . . . . . . 4062 1 357 . 1 1 54 54 ALA H H 1 8.33 . . 1 . . . . . . . . 4062 1 358 . 1 1 54 54 ALA HA H 1 3.94 . . 1 . . . . . . . . 4062 1 359 . 1 1 54 54 ALA HB1 H 1 1.34 . . 1 . . . . . . . . 4062 1 360 . 1 1 54 54 ALA HB2 H 1 1.34 . . 1 . . . . . . . . 4062 1 361 . 1 1 54 54 ALA HB3 H 1 1.34 . . 1 . . . . . . . . 4062 1 362 . 1 1 54 54 ALA N N 15 120.1 . . 1 . . . . . . . . 4062 1 363 . 1 1 55 55 GLU H H 1 7.66 . . 1 . . . . . . . . 4062 1 364 . 1 1 55 55 GLU HA H 1 3.92 . . 1 . . . . . . . . 4062 1 365 . 1 1 55 55 GLU HB2 H 1 1.94 . . 1 . . . . . . . . 4062 1 366 . 1 1 55 55 GLU HB3 H 1 1.94 . . 1 . . . . . . . . 4062 1 367 . 1 1 55 55 GLU N N 15 117.9 . . 1 . . . . . . . . 4062 1 368 . 1 1 56 56 MET H H 1 8.04 . . 1 . . . . . . . . 4062 1 369 . 1 1 56 56 MET HA H 1 3.82 . . 1 . . . . . . . . 4062 1 370 . 1 1 56 56 MET HB2 H 1 2.10 . . 2 . . . . . . . . 4062 1 371 . 1 1 56 56 MET HB3 H 1 1.75 . . 2 . . . . . . . . 4062 1 372 . 1 1 56 56 MET HE1 H 1 1.75 . . 1 . . . . . . . . 4062 1 373 . 1 1 56 56 MET HE2 H 1 1.75 . . 1 . . . . . . . . 4062 1 374 . 1 1 56 56 MET HE3 H 1 1.75 . . 1 . . . . . . . . 4062 1 375 . 1 1 56 56 MET N N 15 118.2 . . 1 . . . . . . . . 4062 1 376 . 1 1 57 57 LYS H H 1 8.49 . . 1 . . . . . . . . 4062 1 377 . 1 1 57 57 LYS HA H 1 3.63 . . 1 . . . . . . . . 4062 1 378 . 1 1 57 57 LYS HB2 H 1 1.72 . . 1 . . . . . . . . 4062 1 379 . 1 1 57 57 LYS HB3 H 1 1.72 . . 1 . . . . . . . . 4062 1 380 . 1 1 57 57 LYS N N 15 118.5 . . 1 . . . . . . . . 4062 1 381 . 1 1 58 58 ALA H H 1 7.08 . . 1 . . . . . . . . 4062 1 382 . 1 1 58 58 ALA HA H 1 4.23 . . 1 . . . . . . . . 4062 1 383 . 1 1 58 58 ALA HB1 H 1 1.40 . . 1 . . . . . . . . 4062 1 384 . 1 1 58 58 ALA HB2 H 1 1.40 . . 1 . . . . . . . . 4062 1 385 . 1 1 58 58 ALA HB3 H 1 1.40 . . 1 . . . . . . . . 4062 1 386 . 1 1 58 58 ALA N N 15 117.5 . . 1 . . . . . . . . 4062 1 387 . 1 1 59 59 SER H H 1 6.81 . . 1 . . . . . . . . 4062 1 388 . 1 1 59 59 SER HA H 1 4.44 . . 1 . . . . . . . . 4062 1 389 . 1 1 59 59 SER HB2 H 1 3.87 . . 2 . . . . . . . . 4062 1 390 . 1 1 59 59 SER HB3 H 1 3.96 . . 2 . . . . . . . . 4062 1 391 . 1 1 59 59 SER N N 15 110.9 . . 1 . . . . . . . . 4062 1 392 . 1 1 60 60 GLU H H 1 9.13 . . 1 . . . . . . . . 4062 1 393 . 1 1 60 60 GLU HA H 1 4.06 . . 1 . . . . . . . . 4062 1 394 . 1 1 60 60 GLU HB2 H 1 2.06 . . 2 . . . . . . . . 4062 1 395 . 1 1 60 60 GLU HB3 H 1 2.34 . . 2 . . . . . . . . 4062 1 396 . 1 1 60 60 GLU N N 15 134.5 . . 1 . . . . . . . . 4062 1 397 . 1 1 61 61 ASP H H 1 8.35 . . 1 . . . . . . . . 4062 1 398 . 1 1 61 61 ASP HA H 1 4.48 . . 1 . . . . . . . . 4062 1 399 . 1 1 61 61 ASP HB2 H 1 2.66 . . 1 . . . . . . . . 4062 1 400 . 1 1 61 61 ASP HB3 H 1 2.66 . . 1 . . . . . . . . 4062 1 401 . 1 1 61 61 ASP N N 15 119.0 . . 1 . . . . . . . . 4062 1 402 . 1 1 62 62 LEU H H 1 8.08 . . 1 . . . . . . . . 4062 1 403 . 1 1 62 62 LEU HA H 1 3.28 . . 1 . . . . . . . . 4062 1 404 . 1 1 62 62 LEU HB2 H 1 0.72 . . 2 . . . . . . . . 4062 1 405 . 1 1 62 62 LEU HB3 H 1 1.63 . . 2 . . . . . . . . 4062 1 406 . 1 1 62 62 LEU HG H 1 0.85 . . 1 . . . . . . . . 4062 1 407 . 1 1 62 62 LEU HD11 H 1 -0.14 . . 2 . . . . . . . . 4062 1 408 . 1 1 62 62 LEU HD12 H 1 -0.14 . . 2 . . . . . . . . 4062 1 409 . 1 1 62 62 LEU HD13 H 1 -0.14 . . 2 . . . . . . . . 4062 1 410 . 1 1 62 62 LEU HD21 H 1 0.47 . . 2 . . . . . . . . 4062 1 411 . 1 1 62 62 LEU HD22 H 1 0.47 . . 2 . . . . . . . . 4062 1 412 . 1 1 62 62 LEU HD23 H 1 0.47 . . 2 . . . . . . . . 4062 1 413 . 1 1 62 62 LEU N N 15 123.7 . . 1 . . . . . . . . 4062 1 414 . 1 1 63 63 LYS H H 1 7.12 . . 1 . . . . . . . . 4062 1 415 . 1 1 63 63 LYS HA H 1 3.56 . . 1 . . . . . . . . 4062 1 416 . 1 1 63 63 LYS HB2 H 1 1.73 . . 1 . . . . . . . . 4062 1 417 . 1 1 63 63 LYS HB3 H 1 1.73 . . 1 . . . . . . . . 4062 1 418 . 1 1 63 63 LYS N N 15 119.8 . . 1 . . . . . . . . 4062 1 419 . 1 1 64 64 LYS H H 1 8.13 . . 1 . . . . . . . . 4062 1 420 . 1 1 64 64 LYS HA H 1 3.85 . . 1 . . . . . . . . 4062 1 421 . 1 1 64 64 LYS HB2 H 1 1.94 . . 1 . . . . . . . . 4062 1 422 . 1 1 64 64 LYS HB3 H 1 1.94 . . 1 . . . . . . . . 4062 1 423 . 1 1 64 64 LYS N N 15 117.6 . . 1 . . . . . . . . 4062 1 424 . 1 1 65 65 HIS H H 1 7.97 . . 1 . . . . . . . . 4062 1 425 . 1 1 65 65 HIS HA H 1 4.17 . . 1 . . . . . . . . 4062 1 426 . 1 1 65 65 HIS HB2 H 1 2.41 . . 2 . . . . . . . . 4062 1 427 . 1 1 65 65 HIS HB3 H 1 2.91 . . 2 . . . . . . . . 4062 1 428 . 1 1 65 65 HIS HD2 H 1 4.92 . . 1 . . . . . . . . 4062 1 429 . 1 1 65 65 HIS HE1 H 1 7.13 . . 1 . . . . . . . . 4062 1 430 . 1 1 65 65 HIS N N 15 120.1 . . 1 . . . . . . . . 4062 1 431 . 1 1 66 66 GLY H H 1 8.06 . . 1 . . . . . . . . 4062 1 432 . 1 1 66 66 GLY HA2 H 1 2.61 . . 2 . . . . . . . . 4062 1 433 . 1 1 66 66 GLY HA3 H 1 3.24 . . 2 . . . . . . . . 4062 1 434 . 1 1 66 66 GLY N N 15 106.1 . . 1 . . . . . . . . 4062 1 435 . 1 1 67 67 VAL H H 1 7.32 . . 1 . . . . . . . . 4062 1 436 . 1 1 67 67 VAL HA H 1 3.38 . . 1 . . . . . . . . 4062 1 437 . 1 1 67 67 VAL HB H 1 2.30 . . 1 . . . . . . . . 4062 1 438 . 1 1 67 67 VAL HG11 H 1 0.87 . . 2 . . . . . . . . 4062 1 439 . 1 1 67 67 VAL HG12 H 1 0.87 . . 2 . . . . . . . . 4062 1 440 . 1 1 67 67 VAL HG13 H 1 0.87 . . 2 . . . . . . . . 4062 1 441 . 1 1 67 67 VAL HG21 H 1 0.95 . . 2 . . . . . . . . 4062 1 442 . 1 1 67 67 VAL HG22 H 1 0.95 . . 2 . . . . . . . . 4062 1 443 . 1 1 67 67 VAL HG23 H 1 0.95 . . 2 . . . . . . . . 4062 1 444 . 1 1 67 67 VAL N N 15 120.4 . . 1 . . . . . . . . 4062 1 445 . 1 1 68 68 THR H H 1 7.89 . . 1 . . . . . . . . 4062 1 446 . 1 1 68 68 THR HA H 1 3.84 . . 1 . . . . . . . . 4062 1 447 . 1 1 68 68 THR HB H 1 4.01 . . 1 . . . . . . . . 4062 1 448 . 1 1 68 68 THR HG21 H 1 1.50 . . 1 . . . . . . . . 4062 1 449 . 1 1 68 68 THR HG22 H 1 1.50 . . 1 . . . . . . . . 4062 1 450 . 1 1 68 68 THR HG23 H 1 1.50 . . 1 . . . . . . . . 4062 1 451 . 1 1 68 68 THR N N 15 123.1 . . 1 . . . . . . . . 4062 1 452 . 1 1 69 69 VAL H H 1 7.66 . . 1 . . . . . . . . 4062 1 453 . 1 1 69 69 VAL HA H 1 3.26 . . 1 . . . . . . . . 4062 1 454 . 1 1 69 69 VAL HB H 1 0.86 . . 1 . . . . . . . . 4062 1 455 . 1 1 69 69 VAL HG11 H 1 -0.59 . . 2 . . . . . . . . 4062 1 456 . 1 1 69 69 VAL HG12 H 1 -0.59 . . 2 . . . . . . . . 4062 1 457 . 1 1 69 69 VAL HG13 H 1 -0.59 . . 2 . . . . . . . . 4062 1 458 . 1 1 69 69 VAL HG21 H 1 -2.32 . . 2 . . . . . . . . 4062 1 459 . 1 1 69 69 VAL HG22 H 1 -2.32 . . 2 . . . . . . . . 4062 1 460 . 1 1 69 69 VAL HG23 H 1 -2.32 . . 2 . . . . . . . . 4062 1 461 . 1 1 69 69 VAL N N 15 121.2 . . 1 . . . . . . . . 4062 1 462 . 1 1 70 70 LEU H H 1 7.91 . . 1 . . . . . . . . 4062 1 463 . 1 1 70 70 LEU HA H 1 4.25 . . 1 . . . . . . . . 4062 1 464 . 1 1 70 70 LEU HB2 H 1 1.47 . . 1 . . . . . . . . 4062 1 465 . 1 1 70 70 LEU HB3 H 1 1.47 . . 1 . . . . . . . . 4062 1 466 . 1 1 70 70 LEU HG H 1 1.76 . . 1 . . . . . . . . 4062 1 467 . 1 1 70 70 LEU HD11 H 1 0.62 . . 2 . . . . . . . . 4062 1 468 . 1 1 70 70 LEU HD12 H 1 0.62 . . 2 . . . . . . . . 4062 1 469 . 1 1 70 70 LEU HD13 H 1 0.62 . . 2 . . . . . . . . 4062 1 470 . 1 1 70 70 LEU HD21 H 1 0.76 . . 2 . . . . . . . . 4062 1 471 . 1 1 70 70 LEU HD22 H 1 0.76 . . 2 . . . . . . . . 4062 1 472 . 1 1 70 70 LEU HD23 H 1 0.76 . . 2 . . . . . . . . 4062 1 473 . 1 1 70 70 LEU N N 15 116.4 . . 1 . . . . . . . . 4062 1 474 . 1 1 71 71 THR H H 1 8.79 . . 1 . . . . . . . . 4062 1 475 . 1 1 71 71 THR HA H 1 4.18 . . 1 . . . . . . . . 4062 1 476 . 1 1 71 71 THR HB H 1 4.46 . . 1 . . . . . . . . 4062 1 477 . 1 1 71 71 THR HG21 H 1 1.43 . . 1 . . . . . . . . 4062 1 478 . 1 1 71 71 THR HG22 H 1 1.43 . . 1 . . . . . . . . 4062 1 479 . 1 1 71 71 THR HG23 H 1 1.43 . . 1 . . . . . . . . 4062 1 480 . 1 1 71 71 THR N N 15 117.7 . . 1 . . . . . . . . 4062 1 481 . 1 1 72 72 ALA H H 1 7.78 . . 1 . . . . . . . . 4062 1 482 . 1 1 72 72 ALA HA H 1 4.62 . . 1 . . . . . . . . 4062 1 483 . 1 1 72 72 ALA HB1 H 1 2.40 . . 1 . . . . . . . . 4062 1 484 . 1 1 72 72 ALA HB2 H 1 2.40 . . 1 . . . . . . . . 4062 1 485 . 1 1 72 72 ALA HB3 H 1 2.40 . . 1 . . . . . . . . 4062 1 486 . 1 1 72 72 ALA N N 15 124.8 . . 1 . . . . . . . . 4062 1 487 . 1 1 73 73 LEU H H 1 8.68 . . 1 . . . . . . . . 4062 1 488 . 1 1 73 73 LEU HA H 1 4.13 . . 1 . . . . . . . . 4062 1 489 . 1 1 73 73 LEU HB2 H 1 1.71 . . 2 . . . . . . . . 4062 1 490 . 1 1 73 73 LEU HB3 H 1 2.03 . . 2 . . . . . . . . 4062 1 491 . 1 1 73 73 LEU HG H 1 1.15 . . 1 . . . . . . . . 4062 1 492 . 1 1 73 73 LEU HD11 H 1 0.42 . . 2 . . . . . . . . 4062 1 493 . 1 1 73 73 LEU HD12 H 1 0.42 . . 2 . . . . . . . . 4062 1 494 . 1 1 73 73 LEU HD13 H 1 0.42 . . 2 . . . . . . . . 4062 1 495 . 1 1 73 73 LEU HD21 H 1 0.90 . . 2 . . . . . . . . 4062 1 496 . 1 1 73 73 LEU HD22 H 1 0.90 . . 2 . . . . . . . . 4062 1 497 . 1 1 73 73 LEU HD23 H 1 0.90 . . 2 . . . . . . . . 4062 1 498 . 1 1 73 73 LEU N N 15 118.1 . . 1 . . . . . . . . 4062 1 499 . 1 1 74 74 GLY H H 1 9.02 . . 1 . . . . . . . . 4062 1 500 . 1 1 74 74 GLY HA2 H 1 2.64 . . 2 . . . . . . . . 4062 1 501 . 1 1 74 74 GLY HA3 H 1 4.02 . . 2 . . . . . . . . 4062 1 502 . 1 1 74 74 GLY N N 15 107.6 . . 1 . . . . . . . . 4062 1 503 . 1 1 75 75 ALA H H 1 7.56 . . 1 . . . . . . . . 4062 1 504 . 1 1 75 75 ALA HA H 1 4.06 . . 1 . . . . . . . . 4062 1 505 . 1 1 75 75 ALA HB1 H 1 1.62 . . 1 . . . . . . . . 4062 1 506 . 1 1 75 75 ALA HB2 H 1 1.62 . . 1 . . . . . . . . 4062 1 507 . 1 1 75 75 ALA HB3 H 1 1.62 . . 1 . . . . . . . . 4062 1 508 . 1 1 75 75 ALA N N 15 121.4 . . 1 . . . . . . . . 4062 1 509 . 1 1 76 76 ILE H H 1 7.26 . . 1 . . . . . . . . 4062 1 510 . 1 1 76 76 ILE HA H 1 3.58 . . 1 . . . . . . . . 4062 1 511 . 1 1 76 76 ILE HB H 1 2.12 . . 1 . . . . . . . . 4062 1 512 . 1 1 76 76 ILE HG12 H 1 0.82 . . 1 . . . . . . . . 4062 1 513 . 1 1 76 76 ILE HG13 H 1 0.82 . . 1 . . . . . . . . 4062 1 514 . 1 1 76 76 ILE N N 15 116.4 . . 1 . . . . . . . . 4062 1 515 . 1 1 77 77 LEU H H 1 8.61 . . 1 . . . . . . . . 4062 1 516 . 1 1 77 77 LEU HA H 1 4.06 . . 1 . . . . . . . . 4062 1 517 . 1 1 77 77 LEU HB2 H 1 1.03 . . 2 . . . . . . . . 4062 1 518 . 1 1 77 77 LEU HB3 H 1 1.96 . . 2 . . . . . . . . 4062 1 519 . 1 1 77 77 LEU HG H 1 1.45 . . 1 . . . . . . . . 4062 1 520 . 1 1 77 77 LEU HD11 H 1 -0.14 . . 2 . . . . . . . . 4062 1 521 . 1 1 77 77 LEU HD12 H 1 -0.14 . . 2 . . . . . . . . 4062 1 522 . 1 1 77 77 LEU HD13 H 1 -0.14 . . 2 . . . . . . . . 4062 1 523 . 1 1 77 77 LEU HD21 H 1 0.79 . . 2 . . . . . . . . 4062 1 524 . 1 1 77 77 LEU HD22 H 1 0.79 . . 2 . . . . . . . . 4062 1 525 . 1 1 77 77 LEU HD23 H 1 0.79 . . 2 . . . . . . . . 4062 1 526 . 1 1 77 77 LEU N N 15 121.9 . . 1 . . . . . . . . 4062 1 527 . 1 1 78 78 LYS H H 1 7.86 . . 1 . . . . . . . . 4062 1 528 . 1 1 78 78 LYS HA H 1 3.84 . . 1 . . . . . . . . 4062 1 529 . 1 1 78 78 LYS HB2 H 1 1.60 . . 1 . . . . . . . . 4062 1 530 . 1 1 78 78 LYS HB3 H 1 1.60 . . 1 . . . . . . . . 4062 1 531 . 1 1 78 78 LYS N N 15 113.3 . . 1 . . . . . . . . 4062 1 532 . 1 1 79 79 LYS H H 1 7.30 . . 1 . . . . . . . . 4062 1 533 . 1 1 79 79 LYS HA H 1 4.08 . . 1 . . . . . . . . 4062 1 534 . 1 1 79 79 LYS HB2 H 1 1.83 . . 2 . . . . . . . . 4062 1 535 . 1 1 79 79 LYS HB3 H 1 1.97 . . 2 . . . . . . . . 4062 1 536 . 1 1 79 79 LYS N N 15 114.7 . . 1 . . . . . . . . 4062 1 537 . 1 1 80 80 LYS H H 1 7.96 . . 1 . . . . . . . . 4062 1 538 . 1 1 80 80 LYS HA H 1 0.92 . . 1 . . . . . . . . 4062 1 539 . 1 1 80 80 LYS N N 15 120.0 . . 1 . . . . . . . . 4062 1 540 . 1 1 81 81 GLY H H 1 9.31 . . 1 . . . . . . . . 4062 1 541 . 1 1 81 81 GLY HA2 H 1 3.24 . . 2 . . . . . . . . 4062 1 542 . 1 1 81 81 GLY HA3 H 1 4.11 . . 2 . . . . . . . . 4062 1 543 . 1 1 81 81 GLY N N 15 106.1 . . 1 . . . . . . . . 4062 1 544 . 1 1 82 82 HIS H H 1 7.36 . . 1 . . . . . . . . 4062 1 545 . 1 1 82 82 HIS HA H 1 4.84 . . 1 . . . . . . . . 4062 1 546 . 1 1 82 82 HIS HB2 H 1 3.07 . . 2 . . . . . . . . 4062 1 547 . 1 1 82 82 HIS HB3 H 1 3.35 . . 2 . . . . . . . . 4062 1 548 . 1 1 82 82 HIS HD2 H 1 7.14 . . 1 . . . . . . . . 4062 1 549 . 1 1 82 82 HIS HE1 H 1 8.51 . . 1 . . . . . . . . 4062 1 550 . 1 1 82 82 HIS N N 15 122.3 . . 1 . . . . . . . . 4062 1 551 . 1 1 83 83 HIS H H 1 6.82 . . 1 . . . . . . . . 4062 1 552 . 1 1 83 83 HIS HA H 1 5.32 . . 1 . . . . . . . . 4062 1 553 . 1 1 83 83 HIS HB2 H 1 2.78 . . 2 . . . . . . . . 4062 1 554 . 1 1 83 83 HIS HB3 H 1 3.74 . . 2 . . . . . . . . 4062 1 555 . 1 1 83 83 HIS HD2 H 1 6.69 . . 1 . . . . . . . . 4062 1 556 . 1 1 83 83 HIS HE1 H 1 7.63 . . 1 . . . . . . . . 4062 1 557 . 1 1 83 83 HIS N N 15 114.2 . . 1 . . . . . . . . 4062 1 558 . 1 1 84 84 GLU H H 1 8.75 . . 1 . . . . . . . . 4062 1 559 . 1 1 84 84 GLU HA H 1 3.97 . . 1 . . . . . . . . 4062 1 560 . 1 1 84 84 GLU HB2 H 1 1.99 . . 1 . . . . . . . . 4062 1 561 . 1 1 84 84 GLU HB3 H 1 1.99 . . 1 . . . . . . . . 4062 1 562 . 1 1 84 84 GLU N N 15 123.8 . . 1 . . . . . . . . 4062 1 563 . 1 1 85 85 ALA H H 1 8.52 . . 1 . . . . . . . . 4062 1 564 . 1 1 85 85 ALA HA H 1 4.03 . . 1 . . . . . . . . 4062 1 565 . 1 1 85 85 ALA HB1 H 1 1.38 . . 1 . . . . . . . . 4062 1 566 . 1 1 85 85 ALA HB2 H 1 1.38 . . 1 . . . . . . . . 4062 1 567 . 1 1 85 85 ALA HB3 H 1 1.38 . . 1 . . . . . . . . 4062 1 568 . 1 1 85 85 ALA N N 15 118.2 . . 1 . . . . . . . . 4062 1 569 . 1 1 86 86 GLU H H 1 8.40 . . 1 . . . . . . . . 4062 1 570 . 1 1 86 86 GLU HA H 1 4.06 . . 1 . . . . . . . . 4062 1 571 . 1 1 86 86 GLU HB2 H 1 2.23 . . 1 . . . . . . . . 4062 1 572 . 1 1 86 86 GLU HB3 H 1 2.23 . . 1 . . . . . . . . 4062 1 573 . 1 1 86 86 GLU N N 15 117.8 . . 1 . . . . . . . . 4062 1 574 . 1 1 87 87 LEU H H 1 8.18 . . 1 . . . . . . . . 4062 1 575 . 1 1 87 87 LEU HA H 1 3.97 . . 1 . . . . . . . . 4062 1 576 . 1 1 87 87 LEU HB2 H 1 2.37 . . 1 . . . . . . . . 4062 1 577 . 1 1 87 87 LEU HB3 H 1 2.37 . . 1 . . . . . . . . 4062 1 578 . 1 1 87 87 LEU N N 15 124.8 . . 1 . . . . . . . . 4062 1 579 . 1 1 89 89 PRO HA H 1 4.29 . . 1 . . . . . . . . 4062 1 580 . 1 1 89 89 PRO HD2 H 1 3.51 . . 1 . . . . . . . . 4062 1 581 . 1 1 89 89 PRO HD3 H 1 3.51 . . 1 . . . . . . . . 4062 1 582 . 1 1 90 90 LEU H H 1 6.34 . . 1 . . . . . . . . 4062 1 583 . 1 1 90 90 LEU HA H 1 3.77 . . 1 . . . . . . . . 4062 1 584 . 1 1 90 90 LEU HB2 H 1 1.18 . . 2 . . . . . . . . 4062 1 585 . 1 1 90 90 LEU HB3 H 1 1.47 . . 2 . . . . . . . . 4062 1 586 . 1 1 90 90 LEU HG H 1 0.58 . . 1 . . . . . . . . 4062 1 587 . 1 1 90 90 LEU HD11 H 1 0.29 . . 2 . . . . . . . . 4062 1 588 . 1 1 90 90 LEU HD12 H 1 0.29 . . 2 . . . . . . . . 4062 1 589 . 1 1 90 90 LEU HD13 H 1 0.29 . . 2 . . . . . . . . 4062 1 590 . 1 1 90 90 LEU HD21 H 1 0.42 . . 2 . . . . . . . . 4062 1 591 . 1 1 90 90 LEU HD22 H 1 0.42 . . 2 . . . . . . . . 4062 1 592 . 1 1 90 90 LEU HD23 H 1 0.42 . . 2 . . . . . . . . 4062 1 593 . 1 1 90 90 LEU N N 15 119.7 . . 1 . . . . . . . . 4062 1 594 . 1 1 91 91 ALA H H 1 8.34 . . 1 . . . . . . . . 4062 1 595 . 1 1 91 91 ALA HA H 1 3.44 . . 1 . . . . . . . . 4062 1 596 . 1 1 91 91 ALA HB1 H 1 1.19 . . 1 . . . . . . . . 4062 1 597 . 1 1 91 91 ALA HB2 H 1 1.19 . . 1 . . . . . . . . 4062 1 598 . 1 1 91 91 ALA HB3 H 1 1.19 . . 1 . . . . . . . . 4062 1 599 . 1 1 91 91 ALA N N 15 120.8 . . 1 . . . . . . . . 4062 1 600 . 1 1 92 92 GLN H H 1 7.86 . . 1 . . . . . . . . 4062 1 601 . 1 1 92 92 GLN HA H 1 3.56 . . 1 . . . . . . . . 4062 1 602 . 1 1 92 92 GLN HB2 H 1 1.90 . . 2 . . . . . . . . 4062 1 603 . 1 1 92 92 GLN HB3 H 1 2.13 . . 2 . . . . . . . . 4062 1 604 . 1 1 92 92 GLN N N 15 114.4 . . 1 . . . . . . . . 4062 1 605 . 1 1 93 93 SER H H 1 7.96 . . 1 . . . . . . . . 4062 1 606 . 1 1 93 93 SER HA H 1 3.54 . . 1 . . . . . . . . 4062 1 607 . 1 1 93 93 SER N N 15 115.4 . . 1 . . . . . . . . 4062 1 608 . 1 1 94 94 HIS H H 1 7.70 . . 1 . . . . . . . . 4062 1 609 . 1 1 94 94 HIS HA H 1 2.55 . . 1 . . . . . . . . 4062 1 610 . 1 1 94 94 HIS HB2 H 1 1.77 . . 1 . . . . . . . . 4062 1 611 . 1 1 94 94 HIS HB3 H 1 1.77 . . 1 . . . . . . . . 4062 1 612 . 1 1 94 94 HIS HD1 H 1 9.38 . . 1 . . . . . . . . 4062 1 613 . 1 1 94 94 HIS HD2 H 1 1.11 . . 1 . . . . . . . . 4062 1 614 . 1 1 94 94 HIS HE1 H 1 1.63 . . 1 . . . . . . . . 4062 1 615 . 1 1 94 94 HIS N N 15 121.5 . . 1 . . . . . . . . 4062 1 616 . 1 1 94 94 HIS ND1 N 15 64.9 . . 1 . . . . . . . . 4062 1 617 . 1 1 95 95 ALA H H 1 7.79 . . 1 . . . . . . . . 4062 1 618 . 1 1 95 95 ALA HA H 1 3.11 . . 1 . . . . . . . . 4062 1 619 . 1 1 95 95 ALA HB1 H 1 0.30 . . 1 . . . . . . . . 4062 1 620 . 1 1 95 95 ALA HB2 H 1 0.30 . . 1 . . . . . . . . 4062 1 621 . 1 1 95 95 ALA HB3 H 1 0.30 . . 1 . . . . . . . . 4062 1 622 . 1 1 95 95 ALA N N 15 119.3 . . 1 . . . . . . . . 4062 1 623 . 1 1 96 96 THR H H 1 6.85 . . 1 . . . . . . . . 4062 1 624 . 1 1 96 96 THR HA H 1 3.85 . . 1 . . . . . . . . 4062 1 625 . 1 1 96 96 THR HB H 1 4.01 . . 1 . . . . . . . . 4062 1 626 . 1 1 96 96 THR HG21 H 1 0.99 . . 1 . . . . . . . . 4062 1 627 . 1 1 96 96 THR HG22 H 1 0.99 . . 1 . . . . . . . . 4062 1 628 . 1 1 96 96 THR HG23 H 1 0.99 . . 1 . . . . . . . . 4062 1 629 . 1 1 96 96 THR N N 15 103.0 . . 1 . . . . . . . . 4062 1 630 . 1 1 97 97 LYS H H 1 7.00 . . 1 . . . . . . . . 4062 1 631 . 1 1 97 97 LYS HA H 1 4.23 . . 1 . . . . . . . . 4062 1 632 . 1 1 97 97 LYS HB2 H 1 0.99 . . 2 . . . . . . . . 4062 1 633 . 1 1 97 97 LYS HB3 H 1 1.18 . . 2 . . . . . . . . 4062 1 634 . 1 1 97 97 LYS N N 15 121.3 . . 1 . . . . . . . . 4062 1 635 . 1 1 98 98 HIS H H 1 7.14 . . 1 . . . . . . . . 4062 1 636 . 1 1 98 98 HIS HA H 1 4.24 . . 1 . . . . . . . . 4062 1 637 . 1 1 98 98 HIS HB2 H 1 1.65 . . 2 . . . . . . . . 4062 1 638 . 1 1 98 98 HIS HB3 H 1 2.75 . . 2 . . . . . . . . 4062 1 639 . 1 1 98 98 HIS HD2 H 1 2.34 . . 1 . . . . . . . . 4062 1 640 . 1 1 98 98 HIS HE1 H 1 8.54 . . 1 . . . . . . . . 4062 1 641 . 1 1 98 98 HIS N N 15 114.7 . . 1 . . . . . . . . 4062 1 642 . 1 1 99 99 LYS H H 1 6.19 . . 1 . . . . . . . . 4062 1 643 . 1 1 99 99 LYS HA H 1 3.27 . . 1 . . . . . . . . 4062 1 644 . 1 1 99 99 LYS HB2 H 1 1.92 . . 1 . . . . . . . . 4062 1 645 . 1 1 99 99 LYS HB3 H 1 1.92 . . 1 . . . . . . . . 4062 1 646 . 1 1 99 99 LYS N N 15 112.8 . . 1 . . . . . . . . 4062 1 647 . 1 1 100 100 ILE H H 1 7.92 . . 1 . . . . . . . . 4062 1 648 . 1 1 100 100 ILE HA H 1 4.40 . . 1 . . . . . . . . 4062 1 649 . 1 1 100 100 ILE HB H 1 1.40 . . 1 . . . . . . . . 4062 1 650 . 1 1 100 100 ILE N N 15 120.1 . . 1 . . . . . . . . 4062 1 651 . 1 1 101 101 PRO HA H 1 4.44 . . 1 . . . . . . . . 4062 1 652 . 1 1 102 102 ILE H H 1 9.06 . . 1 . . . . . . . . 4062 1 653 . 1 1 102 102 ILE HA H 1 3.56 . . 1 . . . . . . . . 4062 1 654 . 1 1 102 102 ILE HB H 1 1.84 . . 1 . . . . . . . . 4062 1 655 . 1 1 102 102 ILE HG12 H 1 1.23 . . 2 . . . . . . . . 4062 1 656 . 1 1 102 102 ILE HG13 H 1 1.30 . . 2 . . . . . . . . 4062 1 657 . 1 1 102 102 ILE HG21 H 1 0.77 . . 1 . . . . . . . . 4062 1 658 . 1 1 102 102 ILE HG22 H 1 0.77 . . 1 . . . . . . . . 4062 1 659 . 1 1 102 102 ILE HG23 H 1 0.77 . . 1 . . . . . . . . 4062 1 660 . 1 1 102 102 ILE HD11 H 1 0.22 . . 1 . . . . . . . . 4062 1 661 . 1 1 102 102 ILE HD12 H 1 0.22 . . 1 . . . . . . . . 4062 1 662 . 1 1 102 102 ILE HD13 H 1 0.22 . . 1 . . . . . . . . 4062 1 663 . 1 1 102 102 ILE N N 15 123.8 . . 1 . . . . . . . . 4062 1 664 . 1 1 103 103 LYS H H 1 8.69 . . 1 . . . . . . . . 4062 1 665 . 1 1 103 103 LYS HA H 1 3.94 . . 1 . . . . . . . . 4062 1 666 . 1 1 103 103 LYS HB2 H 1 1.43 . . 2 . . . . . . . . 4062 1 667 . 1 1 103 103 LYS HB3 H 1 1.79 . . 2 . . . . . . . . 4062 1 668 . 1 1 103 103 LYS N N 15 119.6 . . 1 . . . . . . . . 4062 1 669 . 1 1 104 104 TYR H H 1 7.67 . . 1 . . . . . . . . 4062 1 670 . 1 1 104 104 TYR HA H 1 4.52 . . 1 . . . . . . . . 4062 1 671 . 1 1 104 104 TYR HD1 H 1 7.30 . . 1 . . . . . . . . 4062 1 672 . 1 1 104 104 TYR HD2 H 1 7.30 . . 1 . . . . . . . . 4062 1 673 . 1 1 104 104 TYR HE1 H 1 7.20 . . 1 . . . . . . . . 4062 1 674 . 1 1 104 104 TYR HE2 H 1 7.20 . . 1 . . . . . . . . 4062 1 675 . 1 1 104 104 TYR N N 15 115.5 . . 1 . . . . . . . . 4062 1 676 . 1 1 105 105 LEU H H 1 8.06 . . 1 . . . . . . . . 4062 1 677 . 1 1 105 105 LEU HA H 1 5.03 . . 1 . . . . . . . . 4062 1 678 . 1 1 105 105 LEU HB2 H 1 2.41 . . 1 . . . . . . . . 4062 1 679 . 1 1 105 105 LEU HB3 H 1 2.41 . . 1 . . . . . . . . 4062 1 680 . 1 1 105 105 LEU HG H 1 1.90 . . 1 . . . . . . . . 4062 1 681 . 1 1 105 105 LEU HD11 H 1 0.73 . . 2 . . . . . . . . 4062 1 682 . 1 1 105 105 LEU HD12 H 1 0.73 . . 2 . . . . . . . . 4062 1 683 . 1 1 105 105 LEU HD13 H 1 0.73 . . 2 . . . . . . . . 4062 1 684 . 1 1 105 105 LEU HD21 H 1 1.08 . . 2 . . . . . . . . 4062 1 685 . 1 1 105 105 LEU HD22 H 1 1.08 . . 2 . . . . . . . . 4062 1 686 . 1 1 105 105 LEU HD23 H 1 1.08 . . 2 . . . . . . . . 4062 1 687 . 1 1 105 105 LEU N N 15 120.0 . . 1 . . . . . . . . 4062 1 688 . 1 1 107 107 PHE H H 1 7.81 . . 1 . . . . . . . . 4062 1 689 . 1 1 107 107 PHE HA H 1 4.81 . . 1 . . . . . . . . 4062 1 690 . 1 1 107 107 PHE HB2 H 1 2.94 . . 2 . . . . . . . . 4062 1 691 . 1 1 107 107 PHE HB3 H 1 3.52 . . 2 . . . . . . . . 4062 1 692 . 1 1 107 107 PHE HD1 H 1 6.81 . . 1 . . . . . . . . 4062 1 693 . 1 1 107 107 PHE HD2 H 1 6.81 . . 1 . . . . . . . . 4062 1 694 . 1 1 107 107 PHE HE1 H 1 7.44 . . 1 . . . . . . . . 4062 1 695 . 1 1 107 107 PHE HE2 H 1 7.44 . . 1 . . . . . . . . 4062 1 696 . 1 1 107 107 PHE HZ H 1 7.44 . . 1 . . . . . . . . 4062 1 697 . 1 1 107 107 PHE N N 15 118.5 . . 1 . . . . . . . . 4062 1 698 . 1 1 108 108 ILE H H 1 8.74 . . 1 . . . . . . . . 4062 1 699 . 1 1 108 108 ILE HA H 1 4.39 . . 1 . . . . . . . . 4062 1 700 . 1 1 108 108 ILE HB H 1 2.16 . . 1 . . . . . . . . 4062 1 701 . 1 1 108 108 ILE HG12 H 1 1.39 . . 2 . . . . . . . . 4062 1 702 . 1 1 108 108 ILE HG13 H 1 1.46 . . 2 . . . . . . . . 4062 1 703 . 1 1 108 108 ILE HG21 H 1 1.02 . . 1 . . . . . . . . 4062 1 704 . 1 1 108 108 ILE HG22 H 1 1.02 . . 1 . . . . . . . . 4062 1 705 . 1 1 108 108 ILE HG23 H 1 1.02 . . 1 . . . . . . . . 4062 1 706 . 1 1 108 108 ILE HD11 H 1 0.31 . . 1 . . . . . . . . 4062 1 707 . 1 1 108 108 ILE HD12 H 1 0.31 . . 1 . . . . . . . . 4062 1 708 . 1 1 108 108 ILE HD13 H 1 0.31 . . 1 . . . . . . . . 4062 1 709 . 1 1 108 108 ILE N N 15 119.1 . . 1 . . . . . . . . 4062 1 710 . 1 1 109 109 SER H H 1 7.89 . . 1 . . . . . . . . 4062 1 711 . 1 1 109 109 SER HA H 1 4.50 . . 1 . . . . . . . . 4062 1 712 . 1 1 109 109 SER N N 15 120.8 . . 1 . . . . . . . . 4062 1 713 . 1 1 110 110 GLU H H 1 7.92 . . 1 . . . . . . . . 4062 1 714 . 1 1 110 110 GLU HA H 1 4.12 . . 1 . . . . . . . . 4062 1 715 . 1 1 110 110 GLU HB2 H 1 2.40 . . 1 . . . . . . . . 4062 1 716 . 1 1 110 110 GLU HB3 H 1 2.40 . . 1 . . . . . . . . 4062 1 717 . 1 1 110 110 GLU N N 15 120.8 . . 1 . . . . . . . . 4062 1 718 . 1 1 111 111 ALA H H 1 7.77 . . 1 . . . . . . . . 4062 1 719 . 1 1 111 111 ALA HA H 1 4.15 . . 1 . . . . . . . . 4062 1 720 . 1 1 111 111 ALA HB1 H 1 1.60 . . 1 . . . . . . . . 4062 1 721 . 1 1 111 111 ALA HB2 H 1 1.60 . . 1 . . . . . . . . 4062 1 722 . 1 1 111 111 ALA HB3 H 1 1.60 . . 1 . . . . . . . . 4062 1 723 . 1 1 111 111 ALA N N 15 122.2 . . 1 . . . . . . . . 4062 1 724 . 1 1 112 112 ILE H H 1 8.40 . . 1 . . . . . . . . 4062 1 725 . 1 1 112 112 ILE HA H 1 3.48 . . 1 . . . . . . . . 4062 1 726 . 1 1 112 112 ILE N N 15 117.8 . . 1 . . . . . . . . 4062 1 727 . 1 1 113 113 ILE H H 1 7.87 . . 1 . . . . . . . . 4062 1 728 . 1 1 113 113 ILE HA H 1 3.72 . . 1 . . . . . . . . 4062 1 729 . 1 1 113 113 ILE HB H 1 2.25 . . 1 . . . . . . . . 4062 1 730 . 1 1 113 113 ILE HG12 H 1 1.14 . . 1 . . . . . . . . 4062 1 731 . 1 1 113 113 ILE HG13 H 1 1.14 . . 1 . . . . . . . . 4062 1 732 . 1 1 113 113 ILE N N 15 118.3 . . 1 . . . . . . . . 4062 1 733 . 1 1 114 114 HIS H H 1 8.46 . . 1 . . . . . . . . 4062 1 734 . 1 1 114 114 HIS HA H 1 4.27 . . 1 . . . . . . . . 4062 1 735 . 1 1 114 114 HIS HB2 H 1 3.22 . . 2 . . . . . . . . 4062 1 736 . 1 1 114 114 HIS HB3 H 1 3.30 . . 2 . . . . . . . . 4062 1 737 . 1 1 114 114 HIS HD2 H 1 6.82 . . 1 . . . . . . . . 4062 1 738 . 1 1 114 114 HIS HE1 H 1 8.00 . . 1 . . . . . . . . 4062 1 739 . 1 1 114 114 HIS N N 15 117.9 . . 1 . . . . . . . . 4062 1 740 . 1 1 115 115 VAL H H 1 8.43 . . 1 . . . . . . . . 4062 1 741 . 1 1 115 115 VAL HA H 1 3.61 . . 1 . . . . . . . . 4062 1 742 . 1 1 115 115 VAL HB H 1 2.02 . . 1 . . . . . . . . 4062 1 743 . 1 1 115 115 VAL HG11 H 1 0.98 . . 1 . . . . . . . . 4062 1 744 . 1 1 115 115 VAL HG12 H 1 0.98 . . 1 . . . . . . . . 4062 1 745 . 1 1 115 115 VAL HG13 H 1 0.98 . . 1 . . . . . . . . 4062 1 746 . 1 1 115 115 VAL HG21 H 1 0.98 . . 1 . . . . . . . . 4062 1 747 . 1 1 115 115 VAL HG22 H 1 0.98 . . 1 . . . . . . . . 4062 1 748 . 1 1 115 115 VAL HG23 H 1 0.98 . . 1 . . . . . . . . 4062 1 749 . 1 1 115 115 VAL N N 15 120.3 . . 1 . . . . . . . . 4062 1 750 . 1 1 116 116 LEU H H 1 8.39 . . 1 . . . . . . . . 4062 1 751 . 1 1 116 116 LEU HA H 1 3.75 . . 1 . . . . . . . . 4062 1 752 . 1 1 116 116 LEU HB2 H 1 1.34 . . 1 . . . . . . . . 4062 1 753 . 1 1 116 116 LEU HB3 H 1 1.34 . . 1 . . . . . . . . 4062 1 754 . 1 1 116 116 LEU HG H 1 1.77 . . 1 . . . . . . . . 4062 1 755 . 1 1 116 116 LEU HD11 H 1 0.51 . . 2 . . . . . . . . 4062 1 756 . 1 1 116 116 LEU HD12 H 1 0.51 . . 2 . . . . . . . . 4062 1 757 . 1 1 116 116 LEU HD13 H 1 0.51 . . 2 . . . . . . . . 4062 1 758 . 1 1 116 116 LEU HD21 H 1 0.69 . . 2 . . . . . . . . 4062 1 759 . 1 1 116 116 LEU HD22 H 1 0.69 . . 2 . . . . . . . . 4062 1 760 . 1 1 116 116 LEU HD23 H 1 0.69 . . 2 . . . . . . . . 4062 1 761 . 1 1 116 116 LEU N N 15 120.4 . . 1 . . . . . . . . 4062 1 762 . 1 1 117 117 HIS H H 1 8.13 . . 1 . . . . . . . . 4062 1 763 . 1 1 117 117 HIS HA H 1 4.32 . . 1 . . . . . . . . 4062 1 764 . 1 1 117 117 HIS HB2 H 1 3.34 . . 1 . . . . . . . . 4062 1 765 . 1 1 117 117 HIS HB3 H 1 3.34 . . 1 . . . . . . . . 4062 1 766 . 1 1 117 117 HIS HD2 H 1 7.45 . . 1 . . . . . . . . 4062 1 767 . 1 1 117 117 HIS HE1 H 1 8.46 . . 1 . . . . . . . . 4062 1 768 . 1 1 117 117 HIS N N 15 115.7 . . 1 . . . . . . . . 4062 1 769 . 1 1 118 118 SER H H 1 8.00 . . 1 . . . . . . . . 4062 1 770 . 1 1 118 118 SER HA H 1 3.90 . . 1 . . . . . . . . 4062 1 771 . 1 1 118 118 SER HB2 H 1 3.74 . . 1 . . . . . . . . 4062 1 772 . 1 1 118 118 SER HB3 H 1 3.74 . . 1 . . . . . . . . 4062 1 773 . 1 1 118 118 SER N N 15 112.6 . . 1 . . . . . . . . 4062 1 774 . 1 1 119 119 ARG H H 1 8.13 . . 1 . . . . . . . . 4062 1 775 . 1 1 119 119 ARG HA H 1 3.87 . . 1 . . . . . . . . 4062 1 776 . 1 1 119 119 ARG HB2 H 1 1.14 . . 1 . . . . . . . . 4062 1 777 . 1 1 119 119 ARG HB3 H 1 1.14 . . 1 . . . . . . . . 4062 1 778 . 1 1 119 119 ARG HD2 H 1 2.55 . . 1 . . . . . . . . 4062 1 779 . 1 1 119 119 ARG HD3 H 1 2.55 . . 1 . . . . . . . . 4062 1 780 . 1 1 119 119 ARG HE H 1 6.66 . . 1 . . . . . . . . 4062 1 781 . 1 1 119 119 ARG N N 15 115.8 . . 1 . . . . . . . . 4062 1 782 . 1 1 119 119 ARG NE N 15 96.9 . . 1 . . . . . . . . 4062 1 783 . 1 1 120 120 HIS H H 1 7.40 . . 1 . . . . . . . . 4062 1 784 . 1 1 120 120 HIS HA H 1 5.23 . . 1 . . . . . . . . 4062 1 785 . 1 1 120 120 HIS HB2 H 1 3.14 . . 2 . . . . . . . . 4062 1 786 . 1 1 120 120 HIS HB3 H 1 3.24 . . 2 . . . . . . . . 4062 1 787 . 1 1 120 120 HIS HD2 H 1 6.92 . . 1 . . . . . . . . 4062 1 788 . 1 1 120 120 HIS HE1 H 1 8.61 . . 1 . . . . . . . . 4062 1 789 . 1 1 120 120 HIS N N 15 114.6 . . 1 . . . . . . . . 4062 1 790 . 1 1 123 123 ASP H H 1 7.58 . . 1 . . . . . . . . 4062 1 791 . 1 1 123 123 ASP HA H 1 5.02 . . 1 . . . . . . . . 4062 1 792 . 1 1 123 123 ASP HB2 H 1 2.40 . . 2 . . . . . . . . 4062 1 793 . 1 1 123 123 ASP HB3 H 1 2.80 . . 2 . . . . . . . . 4062 1 794 . 1 1 123 123 ASP N N 15 117.7 . . 1 . . . . . . . . 4062 1 795 . 1 1 124 124 PHE H H 1 8.11 . . 1 . . . . . . . . 4062 1 796 . 1 1 124 124 PHE HA H 1 5.01 . . 1 . . . . . . . . 4062 1 797 . 1 1 124 124 PHE HB2 H 1 2.71 . . 2 . . . . . . . . 4062 1 798 . 1 1 124 124 PHE HB3 H 1 3.36 . . 2 . . . . . . . . 4062 1 799 . 1 1 124 124 PHE HD1 H 1 7.10 . . 1 . . . . . . . . 4062 1 800 . 1 1 124 124 PHE HD2 H 1 7.10 . . 1 . . . . . . . . 4062 1 801 . 1 1 124 124 PHE HE1 H 1 7.32 . . 1 . . . . . . . . 4062 1 802 . 1 1 124 124 PHE HE2 H 1 7.32 . . 1 . . . . . . . . 4062 1 803 . 1 1 124 124 PHE HZ H 1 7.19 . . 1 . . . . . . . . 4062 1 804 . 1 1 124 124 PHE N N 15 123.3 . . 1 . . . . . . . . 4062 1 805 . 1 1 125 125 GLY H H 1 8.00 . . 1 . . . . . . . . 4062 1 806 . 1 1 125 125 GLY HA2 H 1 3.85 . . 2 . . . . . . . . 4062 1 807 . 1 1 125 125 GLY HA3 H 1 4.31 . . 2 . . . . . . . . 4062 1 808 . 1 1 125 125 GLY N N 15 109.6 . . 1 . . . . . . . . 4062 1 809 . 1 1 126 126 ALA H H 1 8.51 . . 1 . . . . . . . . 4062 1 810 . 1 1 126 126 ALA HA H 1 3.77 . . 1 . . . . . . . . 4062 1 811 . 1 1 126 126 ALA HB1 H 1 1.39 . . 1 . . . . . . . . 4062 1 812 . 1 1 126 126 ALA HB2 H 1 1.39 . . 1 . . . . . . . . 4062 1 813 . 1 1 126 126 ALA HB3 H 1 1.39 . . 1 . . . . . . . . 4062 1 814 . 1 1 126 126 ALA N N 15 121.0 . . 1 . . . . . . . . 4062 1 815 . 1 1 127 127 ASP H H 1 8.60 . . 1 . . . . . . . . 4062 1 816 . 1 1 127 127 ASP HA H 1 4.29 . . 1 . . . . . . . . 4062 1 817 . 1 1 127 127 ASP HB2 H 1 2.53 . . 2 . . . . . . . . 4062 1 818 . 1 1 127 127 ASP HB3 H 1 2.66 . . 2 . . . . . . . . 4062 1 819 . 1 1 127 127 ASP N N 15 117.4 . . 1 . . . . . . . . 4062 1 820 . 1 1 128 128 ALA H H 1 8.24 . . 1 . . . . . . . . 4062 1 821 . 1 1 128 128 ALA HA H 1 3.97 . . 1 . . . . . . . . 4062 1 822 . 1 1 128 128 ALA HB1 H 1 1.52 . . 1 . . . . . . . . 4062 1 823 . 1 1 128 128 ALA HB2 H 1 1.52 . . 1 . . . . . . . . 4062 1 824 . 1 1 128 128 ALA HB3 H 1 1.52 . . 1 . . . . . . . . 4062 1 825 . 1 1 128 128 ALA N N 15 126.5 . . 1 . . . . . . . . 4062 1 826 . 1 1 129 129 GLN H H 1 8.55 . . 1 . . . . . . . . 4062 1 827 . 1 1 129 129 GLN HA H 1 3.41 . . 1 . . . . . . . . 4062 1 828 . 1 1 129 129 GLN HB2 H 1 1.73 . . 1 . . . . . . . . 4062 1 829 . 1 1 129 129 GLN HB3 H 1 1.73 . . 1 . . . . . . . . 4062 1 830 . 1 1 129 129 GLN N N 15 118.4 . . 1 . . . . . . . . 4062 1 831 . 1 1 130 130 GLY H H 1 8.08 . . 1 . . . . . . . . 4062 1 832 . 1 1 130 130 GLY HA2 H 1 3.87 . . 1 . . . . . . . . 4062 1 833 . 1 1 130 130 GLY HA3 H 1 3.87 . . 1 . . . . . . . . 4062 1 834 . 1 1 130 130 GLY N N 15 106.8 . . 1 . . . . . . . . 4062 1 835 . 1 1 131 131 ALA H H 1 7.77 . . 1 . . . . . . . . 4062 1 836 . 1 1 131 131 ALA HA H 1 3.93 . . 1 . . . . . . . . 4062 1 837 . 1 1 131 131 ALA HB1 H 1 1.51 . . 1 . . . . . . . . 4062 1 838 . 1 1 131 131 ALA HB2 H 1 1.51 . . 1 . . . . . . . . 4062 1 839 . 1 1 131 131 ALA HB3 H 1 1.51 . . 1 . . . . . . . . 4062 1 840 . 1 1 131 131 ALA N N 15 124.4 . . 1 . . . . . . . . 4062 1 841 . 1 1 132 132 MET H H 1 8.54 . . 1 . . . . . . . . 4062 1 842 . 1 1 132 132 MET HA H 1 4.47 . . 1 . . . . . . . . 4062 1 843 . 1 1 132 132 MET HB2 H 1 2.36 . . 1 . . . . . . . . 4062 1 844 . 1 1 132 132 MET HB3 H 1 2.36 . . 1 . . . . . . . . 4062 1 845 . 1 1 132 132 MET HE1 H 1 2.25 . . 1 . . . . . . . . 4062 1 846 . 1 1 132 132 MET HE2 H 1 2.25 . . 1 . . . . . . . . 4062 1 847 . 1 1 132 132 MET HE3 H 1 2.25 . . 1 . . . . . . . . 4062 1 848 . 1 1 132 132 MET N N 15 116.5 . . 1 . . . . . . . . 4062 1 849 . 1 1 133 133 ASN H H 1 8.75 . . 1 . . . . . . . . 4062 1 850 . 1 1 133 133 ASN HA H 1 4.47 . . 1 . . . . . . . . 4062 1 851 . 1 1 133 133 ASN HB2 H 1 2.90 . . 2 . . . . . . . . 4062 1 852 . 1 1 133 133 ASN HB3 H 1 2.99 . . 2 . . . . . . . . 4062 1 853 . 1 1 133 133 ASN HD21 H 1 6.93 . . 2 . . . . . . . . 4062 1 854 . 1 1 133 133 ASN HD22 H 1 7.39 . . 2 . . . . . . . . 4062 1 855 . 1 1 133 133 ASN N N 15 117.6 . . 1 . . . . . . . . 4062 1 856 . 1 1 133 133 ASN ND2 N 15 112.32 . . 1 . . . . . . . . 4062 1 857 . 1 1 134 134 LYS H H 1 7.94 . . 1 . . . . . . . . 4062 1 858 . 1 1 134 134 LYS HA H 1 4.06 . . 1 . . . . . . . . 4062 1 859 . 1 1 134 134 LYS HB2 H 1 1.84 . . 1 . . . . . . . . 4062 1 860 . 1 1 134 134 LYS HB3 H 1 1.84 . . 1 . . . . . . . . 4062 1 861 . 1 1 134 134 LYS N N 15 120.1 . . 1 . . . . . . . . 4062 1 862 . 1 1 135 135 ALA H H 1 8.41 . . 1 . . . . . . . . 4062 1 863 . 1 1 135 135 ALA HA H 1 3.85 . . 1 . . . . . . . . 4062 1 864 . 1 1 135 135 ALA HB1 H 1 1.40 . . 1 . . . . . . . . 4062 1 865 . 1 1 135 135 ALA HB2 H 1 1.40 . . 1 . . . . . . . . 4062 1 866 . 1 1 135 135 ALA HB3 H 1 1.40 . . 1 . . . . . . . . 4062 1 867 . 1 1 135 135 ALA N N 15 122.6 . . 1 . . . . . . . . 4062 1 868 . 1 1 136 136 LEU H H 1 8.48 . . 1 . . . . . . . . 4062 1 869 . 1 1 136 136 LEU HA H 1 4.39 . . 1 . . . . . . . . 4062 1 870 . 1 1 136 136 LEU HB2 H 1 1.63 . . 1 . . . . . . . . 4062 1 871 . 1 1 136 136 LEU HB3 H 1 1.63 . . 1 . . . . . . . . 4062 1 872 . 1 1 136 136 LEU N N 15 116.1 . . 1 . . . . . . . . 4062 1 873 . 1 1 137 137 GLU H H 1 8.47 . . 1 . . . . . . . . 4062 1 874 . 1 1 137 137 GLU HA H 1 3.87 . . 1 . . . . . . . . 4062 1 875 . 1 1 137 137 GLU HB2 H 1 2.22 . . 1 . . . . . . . . 4062 1 876 . 1 1 137 137 GLU HB3 H 1 2.22 . . 1 . . . . . . . . 4062 1 877 . 1 1 137 137 GLU N N 15 123.2 . . 1 . . . . . . . . 4062 1 878 . 1 1 138 138 LEU H H 1 8.30 . . 1 . . . . . . . . 4062 1 879 . 1 1 138 138 LEU HA H 1 4.08 . . 1 . . . . . . . . 4062 1 880 . 1 1 138 138 LEU HB2 H 1 1.56 . . 1 . . . . . . . . 4062 1 881 . 1 1 138 138 LEU HB3 H 1 1.56 . . 1 . . . . . . . . 4062 1 882 . 1 1 138 138 LEU HG H 1 1.80 . . 1 . . . . . . . . 4062 1 883 . 1 1 138 138 LEU HD11 H 1 1.10 . . 2 . . . . . . . . 4062 1 884 . 1 1 138 138 LEU HD12 H 1 1.10 . . 2 . . . . . . . . 4062 1 885 . 1 1 138 138 LEU HD13 H 1 1.10 . . 2 . . . . . . . . 4062 1 886 . 1 1 138 138 LEU HD21 H 1 1.23 . . 2 . . . . . . . . 4062 1 887 . 1 1 138 138 LEU HD22 H 1 1.23 . . 2 . . . . . . . . 4062 1 888 . 1 1 138 138 LEU HD23 H 1 1.23 . . 2 . . . . . . . . 4062 1 889 . 1 1 138 138 LEU N N 15 122.0 . . 1 . . . . . . . . 4062 1 890 . 1 1 139 139 PHE H H 1 7.87 . . 1 . . . . . . . . 4062 1 891 . 1 1 139 139 PHE HA H 1 4.04 . . 1 . . . . . . . . 4062 1 892 . 1 1 139 139 PHE HB2 H 1 3.29 . . 2 . . . . . . . . 4062 1 893 . 1 1 139 139 PHE HB3 H 1 3.50 . . 2 . . . . . . . . 4062 1 894 . 1 1 139 139 PHE HD1 H 1 7.09 . . 1 . . . . . . . . 4062 1 895 . 1 1 139 139 PHE HD2 H 1 7.09 . . 1 . . . . . . . . 4062 1 896 . 1 1 139 139 PHE HE1 H 1 7.14 . . 1 . . . . . . . . 4062 1 897 . 1 1 139 139 PHE HE2 H 1 7.14 . . 1 . . . . . . . . 4062 1 898 . 1 1 139 139 PHE HZ H 1 6.99 . . 1 . . . . . . . . 4062 1 899 . 1 1 139 139 PHE N N 15 118.3 . . 1 . . . . . . . . 4062 1 900 . 1 1 140 140 ARG H H 1 8.46 . . 1 . . . . . . . . 4062 1 901 . 1 1 140 140 ARG HA H 1 3.47 . . 1 . . . . . . . . 4062 1 902 . 1 1 140 140 ARG HB2 H 1 1.61 . . 1 . . . . . . . . 4062 1 903 . 1 1 140 140 ARG HB3 H 1 1.61 . . 1 . . . . . . . . 4062 1 904 . 1 1 140 140 ARG N N 15 116.9 . . 1 . . . . . . . . 4062 1 905 . 1 1 141 141 LYS H H 1 8.78 . . 1 . . . . . . . . 4062 1 906 . 1 1 141 141 LYS HA H 1 3.90 . . 1 . . . . . . . . 4062 1 907 . 1 1 141 141 LYS HB2 H 1 2.00 . . 1 . . . . . . . . 4062 1 908 . 1 1 141 141 LYS HB3 H 1 2.00 . . 1 . . . . . . . . 4062 1 909 . 1 1 141 141 LYS N N 15 121.6 . . 1 . . . . . . . . 4062 1 910 . 1 1 142 142 ASP H H 1 8.47 . . 1 . . . . . . . . 4062 1 911 . 1 1 142 142 ASP HA H 1 3.89 . . 1 . . . . . . . . 4062 1 912 . 1 1 142 142 ASP HB2 H 1 2.52 . . 2 . . . . . . . . 4062 1 913 . 1 1 142 142 ASP HB3 H 1 2.71 . . 2 . . . . . . . . 4062 1 914 . 1 1 142 142 ASP N N 15 122.1 . . 1 . . . . . . . . 4062 1 915 . 1 1 143 143 ILE H H 1 8.30 . . 1 . . . . . . . . 4062 1 916 . 1 1 143 143 ILE HA H 1 3.37 . . 1 . . . . . . . . 4062 1 917 . 1 1 143 143 ILE HB H 1 1.27 . . 1 . . . . . . . . 4062 1 918 . 1 1 143 143 ILE HG12 H 1 0.56 . . 2 . . . . . . . . 4062 1 919 . 1 1 143 143 ILE HG13 H 1 0.73 . . 2 . . . . . . . . 4062 1 920 . 1 1 143 143 ILE HG21 H 1 -0.03 . . 1 . . . . . . . . 4062 1 921 . 1 1 143 143 ILE HG22 H 1 -0.03 . . 1 . . . . . . . . 4062 1 922 . 1 1 143 143 ILE HG23 H 1 -0.03 . . 1 . . . . . . . . 4062 1 923 . 1 1 143 143 ILE HD11 H 1 -0.13 . . 1 . . . . . . . . 4062 1 924 . 1 1 143 143 ILE HD12 H 1 -0.13 . . 1 . . . . . . . . 4062 1 925 . 1 1 143 143 ILE HD13 H 1 -0.13 . . 1 . . . . . . . . 4062 1 926 . 1 1 143 143 ILE N N 15 122.7 . . 1 . . . . . . . . 4062 1 927 . 1 1 144 144 ALA H H 1 8.16 . . 1 . . . . . . . . 4062 1 928 . 1 1 144 144 ALA HA H 1 3.58 . . 1 . . . . . . . . 4062 1 929 . 1 1 144 144 ALA HB1 H 1 1.39 . . 1 . . . . . . . . 4062 1 930 . 1 1 144 144 ALA HB2 H 1 1.39 . . 1 . . . . . . . . 4062 1 931 . 1 1 144 144 ALA HB3 H 1 1.39 . . 1 . . . . . . . . 4062 1 932 . 1 1 144 144 ALA N N 15 123.2 . . 1 . . . . . . . . 4062 1 933 . 1 1 145 145 ALA H H 1 7.65 . . 1 . . . . . . . . 4062 1 934 . 1 1 145 145 ALA HA H 1 4.14 . . 1 . . . . . . . . 4062 1 935 . 1 1 145 145 ALA HB1 H 1 1.55 . . 1 . . . . . . . . 4062 1 936 . 1 1 145 145 ALA HB2 H 1 1.55 . . 1 . . . . . . . . 4062 1 937 . 1 1 145 145 ALA HB3 H 1 1.55 . . 1 . . . . . . . . 4062 1 938 . 1 1 145 145 ALA N N 15 120.6 . . 1 . . . . . . . . 4062 1 939 . 1 1 146 146 LYS H H 1 7.53 . . 1 . . . . . . . . 4062 1 940 . 1 1 146 146 LYS HA H 1 4.13 . . 1 . . . . . . . . 4062 1 941 . 1 1 146 146 LYS HB2 H 1 1.96 . . 1 . . . . . . . . 4062 1 942 . 1 1 146 146 LYS HB3 H 1 1.96 . . 1 . . . . . . . . 4062 1 943 . 1 1 146 146 LYS N N 15 119.0 . . 1 . . . . . . . . 4062 1 944 . 1 1 147 147 TYR H H 1 9.03 . . 1 . . . . . . . . 4062 1 945 . 1 1 147 147 TYR HA H 1 3.87 . . 1 . . . . . . . . 4062 1 946 . 1 1 147 147 TYR HB2 H 1 3.06 . . 2 . . . . . . . . 4062 1 947 . 1 1 147 147 TYR HB3 H 1 3.48 . . 2 . . . . . . . . 4062 1 948 . 1 1 147 147 TYR HD1 H 1 6.60 . . 1 . . . . . . . . 4062 1 949 . 1 1 147 147 TYR HD2 H 1 6.60 . . 1 . . . . . . . . 4062 1 950 . 1 1 147 147 TYR HE1 H 1 6.41 . . 1 . . . . . . . . 4062 1 951 . 1 1 147 147 TYR HE2 H 1 6.41 . . 1 . . . . . . . . 4062 1 952 . 1 1 147 147 TYR N N 15 121.4 . . 1 . . . . . . . . 4062 1 953 . 1 1 148 148 LYS H H 1 7.64 . . 1 . . . . . . . . 4062 1 954 . 1 1 148 148 LYS HA H 1 4.06 . . 1 . . . . . . . . 4062 1 955 . 1 1 148 148 LYS HB2 H 1 1.94 . . 1 . . . . . . . . 4062 1 956 . 1 1 148 148 LYS HB3 H 1 1.94 . . 1 . . . . . . . . 4062 1 957 . 1 1 148 148 LYS N N 15 117.7 . . 1 . . . . . . . . 4062 1 958 . 1 1 149 149 GLU H H 1 7.64 . . 1 . . . . . . . . 4062 1 959 . 1 1 149 149 GLU HA H 1 4.01 . . 1 . . . . . . . . 4062 1 960 . 1 1 149 149 GLU HB2 H 1 2.19 . . 1 . . . . . . . . 4062 1 961 . 1 1 149 149 GLU HB3 H 1 2.19 . . 1 . . . . . . . . 4062 1 962 . 1 1 149 149 GLU N N 15 121.0 . . 1 . . . . . . . . 4062 1 963 . 1 1 150 150 LEU H H 1 7.70 . . 1 . . . . . . . . 4062 1 964 . 1 1 150 150 LEU HA H 1 4.18 . . 1 . . . . . . . . 4062 1 965 . 1 1 150 150 LEU HB2 H 1 1.40 . . 2 . . . . . . . . 4062 1 966 . 1 1 150 150 LEU HB3 H 1 1.74 . . 2 . . . . . . . . 4062 1 967 . 1 1 150 150 LEU HG H 1 1.74 . . 1 . . . . . . . . 4062 1 968 . 1 1 150 150 LEU HD11 H 1 0.53 . . 2 . . . . . . . . 4062 1 969 . 1 1 150 150 LEU HD12 H 1 0.53 . . 2 . . . . . . . . 4062 1 970 . 1 1 150 150 LEU HD13 H 1 0.53 . . 2 . . . . . . . . 4062 1 971 . 1 1 150 150 LEU HD21 H 1 0.76 . . 2 . . . . . . . . 4062 1 972 . 1 1 150 150 LEU HD22 H 1 0.76 . . 2 . . . . . . . . 4062 1 973 . 1 1 150 150 LEU HD23 H 1 0.76 . . 2 . . . . . . . . 4062 1 974 . 1 1 150 150 LEU N N 15 117.1 . . 1 . . . . . . . . 4062 1 975 . 1 1 151 151 GLY H H 1 7.75 . . 1 . . . . . . . . 4062 1 976 . 1 1 151 151 GLY HA2 H 1 3.69 . . 2 . . . . . . . . 4062 1 977 . 1 1 151 151 GLY HA3 H 1 4.04 . . 2 . . . . . . . . 4062 1 978 . 1 1 151 151 GLY N N 15 107.0 . . 1 . . . . . . . . 4062 1 979 . 1 1 152 152 TYR H H 1 7.96 . . 1 . . . . . . . . 4062 1 980 . 1 1 152 152 TYR HA H 1 4.53 . . 1 . . . . . . . . 4062 1 981 . 1 1 152 152 TYR HB2 H 1 2.43 . . 1 . . . . . . . . 4062 1 982 . 1 1 152 152 TYR HB3 H 1 2.43 . . 1 . . . . . . . . 4062 1 983 . 1 1 152 152 TYR HD1 H 1 6.47 . . 1 . . . . . . . . 4062 1 984 . 1 1 152 152 TYR HD2 H 1 6.47 . . 1 . . . . . . . . 4062 1 985 . 1 1 152 152 TYR HE1 H 1 6.41 . . 1 . . . . . . . . 4062 1 986 . 1 1 152 152 TYR HE2 H 1 6.41 . . 1 . . . . . . . . 4062 1 987 . 1 1 152 152 TYR N N 15 121.4 . . 1 . . . . . . . . 4062 1 988 . 1 1 153 153 GLN H H 1 8.19 . . 1 . . . . . . . . 4062 1 989 . 1 1 153 153 GLN HA H 1 4.06 . . 1 . . . . . . . . 4062 1 990 . 1 1 153 153 GLN HB2 H 1 1.81 . . 2 . . . . . . . . 4062 1 991 . 1 1 153 153 GLN HB3 H 1 2.01 . . 2 . . . . . . . . 4062 1 992 . 1 1 153 153 GLN HG2 H 1 2.26 . . 1 . . . . . . . . 4062 1 993 . 1 1 153 153 GLN HG3 H 1 2.26 . . 1 . . . . . . . . 4062 1 994 . 1 1 153 153 GLN N N 15 124.3 . . 1 . . . . . . . . 4062 1 995 . 1 1 154 154 GLY H H 1 6.53 . . 1 . . . . . . . . 4062 1 996 . 1 1 154 154 GLY HA2 H 1 3.43 . . 2 . . . . . . . . 4062 1 997 . 1 1 154 154 GLY HA3 H 1 3.50 . . 2 . . . . . . . . 4062 1 998 . 1 1 154 154 GLY N N 15 113.1 . . 1 . . . . . . . . 4062 1 stop_ save_