data_4038 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4038 _Entry.Title ; Detailed NMR Analysis of the Heme-Protein Interactions in Component IV Glycera Dibranchiata Monomeric Hemoglobin-CO ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1997-06-23 _Entry.Accession_date 1997-09-30 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Steven Alam . L. . 4038 2 Brian Volkman . F. . 4038 3 John Markley . L. . 4038 4 James Satterlee . D. . 4038 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4038 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 581 4038 '15N chemical shifts' 168 4038 '1H chemical shifts' 975 4038 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 4 . . 2000-02-17 . updated BMRB 'delete the outlier of 91 LYS CG of 0.00' 4038 3 . . 2000-02-17 . updated BMRB 'redundant carbon chemical shifts removed' 4038 2 . . 1998-11-24 . updated BMRB '34 PHE CA shift corrected (92.11 to 59.84)' 4038 1 . . 1998-06-13 . updated BMRB 'format updated to version 2.1' 4038 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4096 ; Atomic coordinates and additional dynamic and kinetic data for GMH4CO ; 4038 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4038 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98344234 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Alam, S. L., Volkman, B. F., Markley, J. L., and Satterlee, J. D., "Detailed NMR Analysis of the Heme-Protein Interactions in Component IV Glycera dibranchiata Monomeric Hemoglobin-CO, J. Biomol. NMR 11, 119-133 (1998)" ; _Citation.Title ; Detailed NMR Analysis of the Heme-Protein Interactions in Component IV Glycera dibranchiata Monomeric Hemoglobin-CO ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 11 _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 119 _Citation.Page_last 133 _Citation.Year 1998 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Steven Alam . L. . 4038 1 2 Brian Volkman . F. . 4038 1 3 John Markley . L. . 4038 1 4 James Satterlee . D. . 4038 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Glycera dibranchiata' 4038 1 heme 4038 1 NMR 4038 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_GMH4CO _Assembly.Sf_category assembly _Assembly.Sf_framecode GMH4CO _Assembly.Entry_ID 4038 _Assembly.ID 1 _Assembly.Name 'component IV glycera dibranchiata monomeric hemoglobin-CO' _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 15642 _Assembly.Enzyme_commission_number . _Assembly.Details ; [U-15N,13C]-labeled protein reconsituted with nat. abund. heme, reduced and CO-liganded ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4038 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 GMG4 1 $GMG4 . . . native . . . . . 4038 1 2 Heme 2 $entity_HEM . . . native . . . . . 4038 1 3 CO 3 $entity_CMO . . . native . . . . . 4038 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordinate-covalent single . 1 . . HIS 90 90 NE2 . 2 . 2 HEM 1 1 FE . . . . . . . . . . 4038 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 HIS 90 90 HE2 . . . . 4038 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1VRE . 'A Chain A, Solution Structure Of Component Iv Glycera Dibranchiata Monomeric Hemoglobin-Co' . . . . 4038 1 yes PDB 1VRF . 'A Chain A, Solution Structure Of Component Iv Glycera Dibranchiata Monomeric Hemoglobin-Co' . . . . 4038 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'component IV glycera dibranchiata monomeric hemoglobin-CO' system 4038 1 GMH4CO abbreviation 4038 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GMG4 _Entity.Sf_category entity _Entity.Sf_framecode GMG4 _Entity.Entry_ID 4038 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'component IV globin of Glycera dibranchiata' _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 ; GLSAAQRQVVASTWKDIAGS DNGAGVGKECFTKFLSAHHD MAAVFGFSGASDPGVADLGA KVLAQIGVAVSHLGDEGKMV AEMKAVGVRHKGYGNKHIKA EYFEPLGASLLSAMEHRIGG KMNAAAKDAWAAAYADISGA LISGLQS ; _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 147 _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 15021 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details '[NA 13C; 15N]-heme-b prosthetic' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1JF4 . "Crystal Structure Of Component Iv Glycera Dibranchiata Monomeric Hemoglobin" . . . . . 100.00 147 100.00 100.00 1.98e-98 . . . . 4038 1 2 no PDB 1JL6 . "Crystal Structure Of Cn-Ligated Component Iv Glycera Dibranchiata Monomeric Hemoglobin" . . . . . 100.00 147 100.00 100.00 1.98e-98 . . . . 4038 1 3 no PDB 1VRE . "Solution Structure Of Component Iv Glycera Dibranchiata Monomeric Hemoglobin-Co" . . . . . 100.00 147 100.00 100.00 1.98e-98 . . . . 4038 1 4 no PDB 1VRF . "Solution Structure Of Component Iv Glycera Dibranchiata Monomeric Hemoglobin-Co" . . . . . 100.00 147 100.00 100.00 1.98e-98 . . . . 4038 1 5 no GB AAA29162 . "hemoglobin IV [Glycera dibranchiata]" . . . . . 100.00 148 97.96 98.64 1.55e-95 . . . . 4038 1 6 no GB AAB31684 . "monomer hemoglobin component IV, GMH4 [Glycera dibranchiata]" . . . . . 100.00 147 100.00 100.00 1.98e-98 . . . . 4038 1 7 no SP P15447 . "RecName: Full=Globin, monomeric component M-IV; AltName: Full=GMH4" . . . . . 100.00 148 97.96 98.64 1.55e-95 . . . . 4038 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'component IV globin of Glycera dibranchiata' common 4038 1 GMG4 abbreviation 4038 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 . GLY . 4038 1 2 . LEU . 4038 1 3 . SER . 4038 1 4 . ALA . 4038 1 5 . ALA . 4038 1 6 . GLN . 4038 1 7 . ARG . 4038 1 8 . GLN . 4038 1 9 . VAL . 4038 1 10 . VAL . 4038 1 11 . ALA . 4038 1 12 . SER . 4038 1 13 . THR . 4038 1 14 . TRP . 4038 1 15 . LYS . 4038 1 16 . ASP . 4038 1 17 . ILE . 4038 1 18 . ALA . 4038 1 19 . GLY . 4038 1 20 . SER . 4038 1 21 . ASP . 4038 1 22 . ASN . 4038 1 23 . GLY . 4038 1 24 . ALA . 4038 1 25 . GLY . 4038 1 26 . VAL . 4038 1 27 . GLY . 4038 1 28 . LYS . 4038 1 29 . GLU . 4038 1 30 . CYS . 4038 1 31 . PHE . 4038 1 32 . THR . 4038 1 33 . LYS . 4038 1 34 . PHE . 4038 1 35 . LEU . 4038 1 36 . SER . 4038 1 37 . ALA . 4038 1 38 . HIS . 4038 1 39 . HIS . 4038 1 40 . ASP . 4038 1 41 . MET . 4038 1 42 . ALA . 4038 1 43 . ALA . 4038 1 44 . VAL . 4038 1 45 . PHE . 4038 1 46 . GLY . 4038 1 47 . PHE . 4038 1 48 . SER . 4038 1 49 . GLY . 4038 1 50 . ALA . 4038 1 51 . SER . 4038 1 52 . ASP . 4038 1 53 . PRO . 4038 1 54 . GLY . 4038 1 55 . VAL . 4038 1 56 . ALA . 4038 1 57 . ASP . 4038 1 58 . LEU . 4038 1 59 . GLY . 4038 1 60 . ALA . 4038 1 61 . LYS . 4038 1 62 . VAL . 4038 1 63 . LEU . 4038 1 64 . ALA . 4038 1 65 . GLN . 4038 1 66 . ILE . 4038 1 67 . GLY . 4038 1 68 . VAL . 4038 1 69 . ALA . 4038 1 70 . VAL . 4038 1 71 . SER . 4038 1 72 . HIS . 4038 1 73 . LEU . 4038 1 74 . GLY . 4038 1 75 . ASP . 4038 1 76 . GLU . 4038 1 77 . GLY . 4038 1 78 . LYS . 4038 1 79 . MET . 4038 1 80 . VAL . 4038 1 81 . ALA . 4038 1 82 . GLU . 4038 1 83 . MET . 4038 1 84 . LYS . 4038 1 85 . ALA . 4038 1 86 . VAL . 4038 1 87 . GLY . 4038 1 88 . VAL . 4038 1 89 . ARG . 4038 1 90 . HIS . 4038 1 91 . LYS . 4038 1 92 . GLY . 4038 1 93 . TYR . 4038 1 94 . GLY . 4038 1 95 . ASN . 4038 1 96 . LYS . 4038 1 97 . HIS . 4038 1 98 . ILE . 4038 1 99 . LYS . 4038 1 100 . ALA . 4038 1 101 . GLU . 4038 1 102 . TYR . 4038 1 103 . PHE . 4038 1 104 . GLU . 4038 1 105 . PRO . 4038 1 106 . LEU . 4038 1 107 . GLY . 4038 1 108 . ALA . 4038 1 109 . SER . 4038 1 110 . LEU . 4038 1 111 . LEU . 4038 1 112 . SER . 4038 1 113 . ALA . 4038 1 114 . MET . 4038 1 115 . GLU . 4038 1 116 . HIS . 4038 1 117 . ARG . 4038 1 118 . ILE . 4038 1 119 . GLY . 4038 1 120 . GLY . 4038 1 121 . LYS . 4038 1 122 . MET . 4038 1 123 . ASN . 4038 1 124 . ALA . 4038 1 125 . ALA . 4038 1 126 . ALA . 4038 1 127 . LYS . 4038 1 128 . ASP . 4038 1 129 . ALA . 4038 1 130 . TRP . 4038 1 131 . ALA . 4038 1 132 . ALA . 4038 1 133 . ALA . 4038 1 134 . TYR . 4038 1 135 . ALA . 4038 1 136 . ASP . 4038 1 137 . ILE . 4038 1 138 . SER . 4038 1 139 . GLY . 4038 1 140 . ALA . 4038 1 141 . LEU . 4038 1 142 . ILE . 4038 1 143 . SER . 4038 1 144 . GLY . 4038 1 145 . LEU . 4038 1 146 . GLN . 4038 1 147 . SER . 4038 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 . GLY 1 1 4038 1 . LEU 2 2 4038 1 . SER 3 3 4038 1 . ALA 4 4 4038 1 . ALA 5 5 4038 1 . GLN 6 6 4038 1 . ARG 7 7 4038 1 . GLN 8 8 4038 1 . VAL 9 9 4038 1 . VAL 10 10 4038 1 . ALA 11 11 4038 1 . SER 12 12 4038 1 . THR 13 13 4038 1 . TRP 14 14 4038 1 . LYS 15 15 4038 1 . ASP 16 16 4038 1 . ILE 17 17 4038 1 . ALA 18 18 4038 1 . GLY 19 19 4038 1 . SER 20 20 4038 1 . ASP 21 21 4038 1 . ASN 22 22 4038 1 . GLY 23 23 4038 1 . ALA 24 24 4038 1 . GLY 25 25 4038 1 . VAL 26 26 4038 1 . GLY 27 27 4038 1 . LYS 28 28 4038 1 . GLU 29 29 4038 1 . CYS 30 30 4038 1 . PHE 31 31 4038 1 . THR 32 32 4038 1 . LYS 33 33 4038 1 . PHE 34 34 4038 1 . LEU 35 35 4038 1 . SER 36 36 4038 1 . ALA 37 37 4038 1 . HIS 38 38 4038 1 . HIS 39 39 4038 1 . ASP 40 40 4038 1 . MET 41 41 4038 1 . ALA 42 42 4038 1 . ALA 43 43 4038 1 . VAL 44 44 4038 1 . PHE 45 45 4038 1 . GLY 46 46 4038 1 . PHE 47 47 4038 1 . SER 48 48 4038 1 . GLY 49 49 4038 1 . ALA 50 50 4038 1 . SER 51 51 4038 1 . ASP 52 52 4038 1 . PRO 53 53 4038 1 . GLY 54 54 4038 1 . VAL 55 55 4038 1 . ALA 56 56 4038 1 . ASP 57 57 4038 1 . LEU 58 58 4038 1 . GLY 59 59 4038 1 . ALA 60 60 4038 1 . LYS 61 61 4038 1 . VAL 62 62 4038 1 . LEU 63 63 4038 1 . ALA 64 64 4038 1 . GLN 65 65 4038 1 . ILE 66 66 4038 1 . GLY 67 67 4038 1 . VAL 68 68 4038 1 . ALA 69 69 4038 1 . VAL 70 70 4038 1 . SER 71 71 4038 1 . HIS 72 72 4038 1 . LEU 73 73 4038 1 . GLY 74 74 4038 1 . ASP 75 75 4038 1 . GLU 76 76 4038 1 . GLY 77 77 4038 1 . LYS 78 78 4038 1 . MET 79 79 4038 1 . VAL 80 80 4038 1 . ALA 81 81 4038 1 . GLU 82 82 4038 1 . MET 83 83 4038 1 . LYS 84 84 4038 1 . ALA 85 85 4038 1 . VAL 86 86 4038 1 . GLY 87 87 4038 1 . VAL 88 88 4038 1 . ARG 89 89 4038 1 . HIS 90 90 4038 1 . LYS 91 91 4038 1 . GLY 92 92 4038 1 . TYR 93 93 4038 1 . GLY 94 94 4038 1 . ASN 95 95 4038 1 . LYS 96 96 4038 1 . HIS 97 97 4038 1 . ILE 98 98 4038 1 . LYS 99 99 4038 1 . ALA 100 100 4038 1 . GLU 101 101 4038 1 . TYR 102 102 4038 1 . PHE 103 103 4038 1 . GLU 104 104 4038 1 . PRO 105 105 4038 1 . LEU 106 106 4038 1 . GLY 107 107 4038 1 . ALA 108 108 4038 1 . SER 109 109 4038 1 . LEU 110 110 4038 1 . LEU 111 111 4038 1 . SER 112 112 4038 1 . ALA 113 113 4038 1 . MET 114 114 4038 1 . GLU 115 115 4038 1 . HIS 116 116 4038 1 . ARG 117 117 4038 1 . ILE 118 118 4038 1 . GLY 119 119 4038 1 . GLY 120 120 4038 1 . LYS 121 121 4038 1 . MET 122 122 4038 1 . ASN 123 123 4038 1 . ALA 124 124 4038 1 . ALA 125 125 4038 1 . ALA 126 126 4038 1 . LYS 127 127 4038 1 . ASP 128 128 4038 1 . ALA 129 129 4038 1 . TRP 130 130 4038 1 . ALA 131 131 4038 1 . ALA 132 132 4038 1 . ALA 133 133 4038 1 . TYR 134 134 4038 1 . ALA 135 135 4038 1 . ASP 136 136 4038 1 . ILE 137 137 4038 1 . SER 138 138 4038 1 . GLY 139 139 4038 1 . ALA 140 140 4038 1 . LEU 141 141 4038 1 . ILE 142 142 4038 1 . SER 143 143 4038 1 . GLY 144 144 4038 1 . LEU 145 145 4038 1 . GLN 146 146 4038 1 . SER 147 147 4038 1 stop_ save_ save_entity_HEM _Entity.Sf_category entity _Entity.Sf_framecode entity_HEM _Entity.Entry_ID 4038 _Entity.ID 2 _Entity.BMRB_code HEM _Entity.Name 'PROTOPORPHYRIN IX CONTAINING FE' _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 HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 616.487 _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 CONTAINING FE' BMRB 4038 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 4038 2 HEM 'Three letter code' 4038 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 HEM $chem_comp_HEM 4038 2 stop_ save_ save_entity_CMO _Entity.Sf_category entity _Entity.Sf_framecode entity_CMO _Entity.Entry_ID 4038 _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 . _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 4038 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 4038 3 CMO 'Three letter code' 4038 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 4038 3 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 4038 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $GMG4 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pET9d . . . natural . . 4038 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 4038 _Chem_comp.ID HEM _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEM _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 43 _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 HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _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 . _Chem_comp.Model_coordinates_db_code 3IA3 _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/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' 1.7.0 4038 HEM 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' 1.7.0 4038 HEM 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 3.352 4038 HEM 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 3.352 4038 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 4038 HEM 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 1.02 4038 HEM O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 4038 HEM 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 11.02 4038 HEM '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 4038 HEM 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 . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 4038 HEM CHB CHB CHB CHB . C . . N 0 . . . 1 yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 4038 HEM CHC CHC CHC CHC . C . . N 0 . . . 1 yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 4038 HEM CHD CHD CHD CHD . C . . N 0 . . . 1 yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 4038 HEM C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 4038 HEM C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 4038 HEM C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 4038 HEM C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 4038 HEM CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 4038 HEM CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 4038 HEM CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 4038 HEM CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 4038 HEM O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 4038 HEM O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 4038 HEM C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 4038 HEM C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 4038 HEM C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 4038 HEM C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 4038 HEM CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 4038 HEM CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 4038 HEM CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 4038 HEM C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 4038 HEM C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 4038 HEM C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 4038 HEM C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 4038 HEM CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 4038 HEM CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 4038 HEM CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 4038 HEM C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 4038 HEM C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 4038 HEM C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 4038 HEM C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 4038 HEM CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 4038 HEM CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 4038 HEM CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 4038 HEM CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 4038 HEM O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 4038 HEM O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 4038 HEM NA NA NA NA . N . . N 0 . . . 1 yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 4038 HEM NB NB NB NB . N . . N 0 . . . 1 yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 4038 HEM NC NC NC NC . N . . N 0 . . . 1 yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 4038 HEM ND ND ND ND . N . . N 0 . . . 1 yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 4038 HEM FE FE FE FE . FE . . S 0 . . . 0 no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 4038 HEM HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 4038 HEM HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 4038 HEM HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 4038 HEM HMA HMA HMA HMA . H . . N 0 . . . 1 no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 4038 HEM HMAA HMAA HMAA HMAA . H . . N 0 . . . 0 no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 4038 HEM HMAB HMAB HMAB HMAB . H . . N 0 . . . 0 no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 4038 HEM HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 4038 HEM HAAA HAAA HAAA HAAA . H . . N 0 . . . 0 no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 4038 HEM HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 4038 HEM HBAA HBAA HBAA HBAA . H . . N 0 . . . 0 no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 4038 HEM HMB HMB HMB HMB . H . . N 0 . . . 1 no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 4038 HEM HMBA HMBA HMBA HMBA . H . . N 0 . . . 0 no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 4038 HEM HMBB HMBB HMBB HMBB . H . . N 0 . . . 0 no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 4038 HEM HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 4038 HEM HBB HBB HBB HBB . H . . N 0 . . . 1 no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 4038 HEM HBBA HBBA HBBA HBBA . H . . N 0 . . . 0 no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 4038 HEM HMC HMC HMC HMC . H . . N 0 . . . 1 no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 4038 HEM HMCA HMCA HMCA HMCA . H . . N 0 . . . 0 no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 4038 HEM HMCB HMCB HMCB HMCB . H . . N 0 . . . 0 no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 4038 HEM HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 4038 HEM HBC HBC HBC HBC . H . . N 0 . . . 1 no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 4038 HEM HBCA HBCA HBCA HBCA . H . . N 0 . . . 0 no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 4038 HEM HMD HMD HMD HMD . H . . N 0 . . . 1 no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 4038 HEM HMDA HMDA HMDA HMDA . H . . N 0 . . . 0 no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 4038 HEM HMDB HMDB HMDB HMDB . H . . N 0 . . . 0 no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 4038 HEM HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 4038 HEM HADA HADA HADA HADA . H . . N 0 . . . 0 no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 4038 HEM HBD HBD HBD HBD . H . . N 0 . . . 1 no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 4038 HEM HBDA HBDA HBDA HBDA . H . . N 0 . . . 0 no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 4038 HEM H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 4038 HEM H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 4038 HEM HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 4038 HEM 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 . 4038 HEM 2 . DOUB CHA C4D yes N 2 . 4038 HEM 3 . SING CHA HHA no N 3 . 4038 HEM 4 . SING CHB C4A yes N 4 . 4038 HEM 5 . DOUB CHB C1B yes N 5 . 4038 HEM 6 . SING CHB HHB no N 6 . 4038 HEM 7 . SING CHC C4B yes N 7 . 4038 HEM 8 . DOUB CHC C1C yes N 8 . 4038 HEM 9 . SING CHC HHC no N 9 . 4038 HEM 10 . DOUB CHD C4C yes N 10 . 4038 HEM 11 . SING CHD C1D yes N 11 . 4038 HEM 12 . SING CHD HHD no N 12 . 4038 HEM 13 . DOUB C1A C2A yes N 13 . 4038 HEM 14 . SING C1A NA yes N 14 . 4038 HEM 15 . SING C2A C3A yes N 15 . 4038 HEM 16 . SING C2A CAA no N 16 . 4038 HEM 17 . DOUB C3A C4A yes N 17 . 4038 HEM 18 . SING C3A CMA no N 18 . 4038 HEM 19 . SING C4A NA yes N 19 . 4038 HEM 20 . SING CMA HMA no N 20 . 4038 HEM 21 . SING CMA HMAA no N 21 . 4038 HEM 22 . SING CMA HMAB no N 22 . 4038 HEM 23 . SING CAA CBA no N 23 . 4038 HEM 24 . SING CAA HAA no N 24 . 4038 HEM 25 . SING CAA HAAA no N 25 . 4038 HEM 26 . SING CBA CGA no N 26 . 4038 HEM 27 . SING CBA HBA no N 27 . 4038 HEM 28 . SING CBA HBAA no N 28 . 4038 HEM 29 . DOUB CGA O1A no N 29 . 4038 HEM 30 . SING CGA O2A no N 30 . 4038 HEM 31 . SING C1B C2B no N 31 . 4038 HEM 32 . SING C1B NB yes N 32 . 4038 HEM 33 . DOUB C2B C3B yes N 33 . 4038 HEM 34 . SING C2B CMB yes N 34 . 4038 HEM 35 . SING C3B C4B no N 35 . 4038 HEM 36 . SING C3B CAB yes N 36 . 4038 HEM 37 . DOUB C4B NB no N 37 . 4038 HEM 38 . SING CMB HMB yes N 38 . 4038 HEM 39 . SING CMB HMBA no N 39 . 4038 HEM 40 . SING CMB HMBB no N 40 . 4038 HEM 41 . DOUB CAB CBB no N 41 . 4038 HEM 42 . SING CAB HAB no N 42 . 4038 HEM 43 . SING CBB HBB no N 43 . 4038 HEM 44 . SING CBB HBBA no N 44 . 4038 HEM 45 . SING C1C C2C no N 45 . 4038 HEM 46 . SING C1C NC yes N 46 . 4038 HEM 47 . DOUB C2C C3C yes N 47 . 4038 HEM 48 . SING C2C CMC yes N 48 . 4038 HEM 49 . SING C3C C4C no N 49 . 4038 HEM 50 . SING C3C CAC yes N 50 . 4038 HEM 51 . SING C4C NC no N 51 . 4038 HEM 52 . SING CMC HMC yes N 52 . 4038 HEM 53 . SING CMC HMCA no N 53 . 4038 HEM 54 . SING CMC HMCB no N 54 . 4038 HEM 55 . DOUB CAC CBC no N 55 . 4038 HEM 56 . SING CAC HAC no N 56 . 4038 HEM 57 . SING CBC HBC no N 57 . 4038 HEM 58 . SING CBC HBCA no N 58 . 4038 HEM 59 . SING C1D C2D no N 59 . 4038 HEM 60 . DOUB C1D ND yes N 60 . 4038 HEM 61 . DOUB C2D C3D yes N 61 . 4038 HEM 62 . SING C2D CMD yes N 62 . 4038 HEM 63 . SING C3D C4D no N 63 . 4038 HEM 64 . SING C3D CAD yes N 64 . 4038 HEM 65 . SING C4D ND no N 65 . 4038 HEM 66 . SING CMD HMD yes N 66 . 4038 HEM 67 . SING CMD HMDA no N 67 . 4038 HEM 68 . SING CMD HMDB no N 68 . 4038 HEM 69 . SING CAD CBD no N 69 . 4038 HEM 70 . SING CAD HAD no N 70 . 4038 HEM 71 . SING CAD HADA no N 71 . 4038 HEM 72 . SING CBD CGD no N 72 . 4038 HEM 73 . SING CBD HBD no N 73 . 4038 HEM 74 . SING CBD HBDA no N 74 . 4038 HEM 75 . DOUB CGD O1D no N 75 . 4038 HEM 76 . SING CGD O2D no N 76 . 4038 HEM 77 . SING O2A H2A no N 77 . 4038 HEM 78 . SING O2D H2D no N 78 . 4038 HEM 79 . SING FE NA no N 79 . 4038 HEM 80 . SING FE NB no N 80 . 4038 HEM 81 . SING FE NC no N 81 . 4038 HEM 82 . SING FE ND no N 82 . 4038 HEM stop_ save_ save_chem_comp_CMO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CMO _Chem_comp.Entry_ID 4038 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 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 [C-]#[O+] SMILES CACTVS 3.341 4038 CMO [C-]#[O+] SMILES 'OpenEye OEToolkits' 1.5.0 4038 CMO [C-]#[O+] SMILES_CANONICAL CACTVS 3.341 4038 CMO [C-]#[O+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4038 CMO InChI=1S/CO/c1-2 InChI InChI 1.03 4038 CMO [O+]#[C-] SMILES ACDLabs 10.04 4038 CMO UGFAIRIUMAVXCW-UHFFFAOYSA-N InChIKey InChI 1.03 4038 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 4038 CMO 'carbon monoxide' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4038 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 . 4038 CMO O O O O . O . . N 1 . . . 1 no no . . . . 0.023 . 7.997 . 18.053 . -0.600 0.000 0.000 2 . 4038 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 . 4038 CMO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4038 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'CO-saturated buffers' _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 'component IV glycera dibranchiata monomeric hemoglobin-CO' [U-15N;13C]-GMG4 1 $GMH4CO . . . . 3.25 . . mM . . . . 4038 1 2 H2O . . . . . . . 10 . . % . . . . 4038 1 3 D2O . . . . . . . 90 . . % . . . . 4038 1 4 KCL . . . . . . . 100 . . mM . . . . 4038 1 5 'potasium phosphate buffer' . . . . . . . 100 . . mM . . . . 4038 1 6 CO(g) . . . . . . . . . . saturated . . . . 4038 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4038 _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 5.0 0.02 n/a 4038 1 pressure 1 . atm 4038 1 temperature 293 0.2 K 4038 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 4038 _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 $sample_one . . . 1 $sample_conditions_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 4038 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_one _Chem_shift_reference.Entry_ID 4038 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; protein samples did not contain DSS - separate sample of NMR buffer with DSS was used to obtain 1H 0 ppm frequency ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS methyl . . . . ppm 0 external indirect .2514495192 'separate sample' . . . . . . . . 4038 1 H 1 DSS methyl . . . . ppm 0 external direct 1 'separate sample' . . . . . . . . 4038 1 N 15 DSS ammonia . . . . ppm 0 external indirect .1013290513 'separate sample' . . . . . . . . 4038 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_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_one _Assigned_chem_shift_list.Entry_ID 4038 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_one _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 '1H, 15N and 13C shifts of protein component of GMH4CO' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 4038 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY CA C 13 43.08 0.15 . 1 . . . . . . . . 4038 1 2 . 1 1 1 1 GLY HA2 H 1 3.73 0.015 . 2 . . . . . . . . 4038 1 3 . 1 1 1 1 GLY HA3 H 1 3.86 0.015 . 2 . . . . . . . . 4038 1 4 . 1 1 2 2 LEU C C 13 177.47 0.15 . 1 . . . . . . . . 4038 1 5 . 1 1 2 2 LEU CA C 13 54.64 0.15 . 1 . . . . . . . . 4038 1 6 . 1 1 2 2 LEU CB C 13 43.99 0.15 . 1 . . . . . . . . 4038 1 7 . 1 1 2 2 LEU CG C 13 27.82 0.15 . 1 . . . . . . . . 4038 1 8 . 1 1 2 2 LEU CD1 C 13 25.00 0.15 . 1 . . . . . . . . 4038 1 9 . 1 1 2 2 LEU CD2 C 13 25.72 0.15 . 1 . . . . . . . . 4038 1 10 . 1 1 2 2 LEU H H 1 8.78 0.015 . 1 . . . . . . . . 4038 1 11 . 1 1 2 2 LEU HA H 1 4.59 0.015 . 1 . . . . . . . . 4038 1 12 . 1 1 2 2 LEU HG H 1 1.64 0.015 . 1 . . . . . . . . 4038 1 13 . 1 1 2 2 LEU HB2 H 1 1.52 0.015 . 1 . . . . . . . . 4038 1 14 . 1 1 2 2 LEU HB3 H 1 1.52 0.015 . 1 . . . . . . . . 4038 1 15 . 1 1 2 2 LEU HD11 H 1 0.62 0.015 . 2 . . . . . . . . 4038 1 16 . 1 1 2 2 LEU HD12 H 1 0.62 0.015 . 2 . . . . . . . . 4038 1 17 . 1 1 2 2 LEU HD13 H 1 0.62 0.015 . 2 . . . . . . . . 4038 1 18 . 1 1 2 2 LEU HD21 H 1 0.68 0.015 . 2 . . . . . . . . 4038 1 19 . 1 1 2 2 LEU HD22 H 1 0.68 0.015 . 2 . . . . . . . . 4038 1 20 . 1 1 2 2 LEU HD23 H 1 0.68 0.015 . 2 . . . . . . . . 4038 1 21 . 1 1 2 2 LEU N N 15 122.5 0.2 . 1 . . . . . . . . 4038 1 22 . 1 1 3 3 SER C C 13 174.77 0.15 . 1 . . . . . . . . 4038 1 23 . 1 1 3 3 SER CA C 13 56.6 0.15 . 1 . . . . . . . . 4038 1 24 . 1 1 3 3 SER CB C 13 65.33 0.15 . 1 . . . . . . . . 4038 1 25 . 1 1 3 3 SER H H 1 9.06 0.015 . 1 . . . . . . . . 4038 1 26 . 1 1 3 3 SER HA H 1 4.54 0.015 . 1 . . . . . . . . 4038 1 27 . 1 1 3 3 SER HB2 H 1 4.38 0.015 . 1 . . . . . . . . 4038 1 28 . 1 1 3 3 SER HB3 H 1 3.97 0.015 . 1 . . . . . . . . 4038 1 29 . 1 1 3 3 SER N N 15 119.67 0.2 . 1 . . . . . . . . 4038 1 30 . 1 1 4 4 ALA C C 13 180.36 0.15 . 1 . . . . . . . . 4038 1 31 . 1 1 4 4 ALA CA C 13 55.87 0.15 . 1 . . . . . . . . 4038 1 32 . 1 1 4 4 ALA CB C 13 17.46 0.15 . 1 . . . . . . . . 4038 1 33 . 1 1 4 4 ALA H H 1 9.07 0.015 . 1 . . . . . . . . 4038 1 34 . 1 1 4 4 ALA HA H 1 3.92 0.015 . 1 . . . . . . . . 4038 1 35 . 1 1 4 4 ALA HB1 H 1 1.45 0.015 . 1 . . . . . . . . 4038 1 36 . 1 1 4 4 ALA HB2 H 1 1.45 0.015 . 1 . . . . . . . . 4038 1 37 . 1 1 4 4 ALA HB3 H 1 1.45 0.015 . 1 . . . . . . . . 4038 1 38 . 1 1 4 4 ALA N N 15 124.37 0.2 . 1 . . . . . . . . 4038 1 39 . 1 1 5 5 ALA C C 13 180.83 0.15 . 1 . . . . . . . . 4038 1 40 . 1 1 5 5 ALA CA C 13 54.93 0.15 . 1 . . . . . . . . 4038 1 41 . 1 1 5 5 ALA CB C 13 18.23 0.15 . 1 . . . . . . . . 4038 1 42 . 1 1 5 5 ALA H H 1 8.48 0.015 . 1 . . . . . . . . 4038 1 43 . 1 1 5 5 ALA HA H 1 4.11 0.015 . 1 . . . . . . . . 4038 1 44 . 1 1 5 5 ALA HB1 H 1 1.37 0.015 . 1 . . . . . . . . 4038 1 45 . 1 1 5 5 ALA HB2 H 1 1.37 0.015 . 1 . . . . . . . . 4038 1 46 . 1 1 5 5 ALA HB3 H 1 1.37 0.015 . 1 . . . . . . . . 4038 1 47 . 1 1 5 5 ALA N N 15 120.3 0.2 . 1 . . . . . . . . 4038 1 48 . 1 1 6 6 GLN C C 13 178.36 0.15 . 1 . . . . . . . . 4038 1 49 . 1 1 6 6 GLN CA C 13 58.79 0.15 . 1 . . . . . . . . 4038 1 50 . 1 1 6 6 GLN CB C 13 29.37 0.15 . 1 . . . . . . . . 4038 1 51 . 1 1 6 6 GLN CG C 13 34.11 0.15 . 1 . . . . . . . . 4038 1 52 . 1 1 6 6 GLN H H 1 7.77 0.015 . 1 . . . . . . . . 4038 1 53 . 1 1 6 6 GLN HA H 1 3.88 0.015 . 1 . . . . . . . . 4038 1 54 . 1 1 6 6 GLN HB2 H 1 2.43 0.015 . 1 . . . . . . . . 4038 1 55 . 1 1 6 6 GLN HB3 H 1 1.6 0.015 . 1 . . . . . . . . 4038 1 56 . 1 1 6 6 GLN HG2 H 1 2.23 0.015 . 2 . . . . . . . . 4038 1 57 . 1 1 6 6 GLN HG3 H 1 2.52 0.015 . 2 . . . . . . . . 4038 1 58 . 1 1 6 6 GLN HE21 H 1 7.76 0.015 . 1 . . . . . . . . 4038 1 59 . 1 1 6 6 GLN HE22 H 1 6.75 0.015 . 1 . . . . . . . . 4038 1 60 . 1 1 6 6 GLN N N 15 117.52 0.2 . 1 . . . . . . . . 4038 1 61 . 1 1 6 6 GLN NE2 N 15 111.85 0.2 . 1 . . . . . . . . 4038 1 62 . 1 1 7 7 ARG C C 13 178.11 0.15 . 1 . . . . . . . . 4038 1 63 . 1 1 7 7 ARG CA C 13 60.27 0.15 . 1 . . . . . . . . 4038 1 64 . 1 1 7 7 ARG CB C 13 29.42 0.15 . 1 . . . . . . . . 4038 1 65 . 1 1 7 7 ARG CD C 13 43.16 0.15 . 1 . . . . . . . . 4038 1 66 . 1 1 7 7 ARG CG C 13 28.79 0.15 . 1 . . . . . . . . 4038 1 67 . 1 1 7 7 ARG H H 1 8.66 0.015 . 1 . . . . . . . . 4038 1 68 . 1 1 7 7 ARG HA H 1 3.58 0.015 . 1 . . . . . . . . 4038 1 69 . 1 1 7 7 ARG HE H 1 7.13 0.015 . 1 . . . . . . . . 4038 1 70 . 1 1 7 7 ARG HB2 H 1 1.88 0.015 . 2 . . . . . . . . 4038 1 71 . 1 1 7 7 ARG HB3 H 1 1.9 0.015 . 2 . . . . . . . . 4038 1 72 . 1 1 7 7 ARG HD2 H 1 2.97 0.015 . 2 . . . . . . . . 4038 1 73 . 1 1 7 7 ARG HD3 H 1 3.15 0.015 . 2 . . . . . . . . 4038 1 74 . 1 1 7 7 ARG HG2 H 1 1.35 0.015 . 2 . . . . . . . . 4038 1 75 . 1 1 7 7 ARG HG3 H 1 1.8 0.015 . 2 . . . . . . . . 4038 1 76 . 1 1 7 7 ARG N N 15 118.31 0.2 . 1 . . . . . . . . 4038 1 77 . 1 1 7 7 ARG NE N 15 82.82 0.2 . 1 . . . . . . . . 4038 1 78 . 1 1 8 8 GLN C C 13 178.65 0.15 . 1 . . . . . . . . 4038 1 79 . 1 1 8 8 GLN CA C 13 58.88 0.15 . 1 . . . . . . . . 4038 1 80 . 1 1 8 8 GLN CB C 13 28.2 0.15 . 1 . . . . . . . . 4038 1 81 . 1 1 8 8 GLN CG C 13 33.29 0.15 . 1 . . . . . . . . 4038 1 82 . 1 1 8 8 GLN H H 1 7.81 0.015 . 1 . . . . . . . . 4038 1 83 . 1 1 8 8 GLN HA H 1 4.08 0.015 . 1 . . . . . . . . 4038 1 84 . 1 1 8 8 GLN HB2 H 1 2.19 0.015 . 1 . . . . . . . . 4038 1 85 . 1 1 8 8 GLN HB3 H 1 2.19 0.015 . 1 . . . . . . . . 4038 1 86 . 1 1 8 8 GLN HE21 H 1 6.87 0.015 . 2 . . . . . . . . 4038 1 87 . 1 1 8 8 GLN HE22 H 1 7.59 0.015 . 2 . . . . . . . . 4038 1 88 . 1 1 8 8 GLN HG2 H 1 2.43 0.015 . 2 . . . . . . . . 4038 1 89 . 1 1 8 8 GLN HG3 H 1 2.49 0.015 . 2 . . . . . . . . 4038 1 90 . 1 1 8 8 GLN N N 15 118.15 0.2 . 1 . . . . . . . . 4038 1 91 . 1 1 8 8 GLN NE2 N 15 111.7 0.2 . 1 . . . . . . . . 4038 1 92 . 1 1 9 9 VAL C C 13 179.48 0.15 . 1 . . . . . . . . 4038 1 93 . 1 1 9 9 VAL CA C 13 65.27 0.15 . 1 . . . . . . . . 4038 1 94 . 1 1 9 9 VAL CB C 13 31.43 0.15 . 1 . . . . . . . . 4038 1 95 . 1 1 9 9 VAL CG1 C 13 22.07 0.15 . 1 . . . . . . . . 4038 1 96 . 1 1 9 9 VAL CG2 C 13 22.39 0.15 . 1 . . . . . . . . 4038 1 97 . 1 1 9 9 VAL H H 1 7.59 0.015 . 1 . . . . . . . . 4038 1 98 . 1 1 9 9 VAL HA H 1 3.95 0.015 . 1 . . . . . . . . 4038 1 99 . 1 1 9 9 VAL HB H 1 2.02 0.015 . 1 . . . . . . . . 4038 1 100 . 1 1 9 9 VAL HG11 H 1 0.99 0.015 . 1 . . . . . . . . 4038 1 101 . 1 1 9 9 VAL HG12 H 1 0.99 0.015 . 1 . . . . . . . . 4038 1 102 . 1 1 9 9 VAL HG13 H 1 0.99 0.015 . 1 . . . . . . . . 4038 1 103 . 1 1 9 9 VAL HG21 H 1 1.08 0.015 . 1 . . . . . . . . 4038 1 104 . 1 1 9 9 VAL HG22 H 1 1.08 0.015 . 1 . . . . . . . . 4038 1 105 . 1 1 9 9 VAL HG23 H 1 1.08 0.015 . 1 . . . . . . . . 4038 1 106 . 1 1 9 9 VAL N N 15 120.67 0.2 . 1 . . . . . . . . 4038 1 107 . 1 1 10 10 VAL C C 13 176.34 0.15 . 1 . . . . . . . . 4038 1 108 . 1 1 10 10 VAL CA C 13 66.51 0.15 . 1 . . . . . . . . 4038 1 109 . 1 1 10 10 VAL CB C 13 30.47 0.15 . 1 . . . . . . . . 4038 1 110 . 1 1 10 10 VAL CG1 C 13 20.89 0.15 . 1 . . . . . . . . 4038 1 111 . 1 1 10 10 VAL CG2 C 13 22.77 0.15 . 1 . . . . . . . . 4038 1 112 . 1 1 10 10 VAL H H 1 8.11 0.015 . 1 . . . . . . . . 4038 1 113 . 1 1 10 10 VAL HA H 1 3.03 0.015 . 1 . . . . . . . . 4038 1 114 . 1 1 10 10 VAL HB H 1 1.56 0.015 . 1 . . . . . . . . 4038 1 115 . 1 1 10 10 VAL HG11 H 1 -0.14 0.015 . 1 . . . . . . . . 4038 1 116 . 1 1 10 10 VAL HG12 H 1 -0.14 0.015 . 1 . . . . . . . . 4038 1 117 . 1 1 10 10 VAL HG13 H 1 -0.14 0.015 . 1 . . . . . . . . 4038 1 118 . 1 1 10 10 VAL HG21 H 1 0.08 0.015 . 1 . . . . . . . . 4038 1 119 . 1 1 10 10 VAL HG22 H 1 0.08 0.015 . 1 . . . . . . . . 4038 1 120 . 1 1 10 10 VAL HG23 H 1 0.08 0.015 . 1 . . . . . . . . 4038 1 121 . 1 1 10 10 VAL N N 15 124.34 0.2 . 1 . . . . . . . . 4038 1 122 . 1 1 11 11 ALA C C 13 180.56 0.15 . 1 . . . . . . . . 4038 1 123 . 1 1 11 11 ALA CA C 13 55.19 0.15 . 1 . . . . . . . . 4038 1 124 . 1 1 11 11 ALA CB C 13 17.79 0.15 . 1 . . . . . . . . 4038 1 125 . 1 1 11 11 ALA H H 1 8.15 0.015 . 1 . . . . . . . . 4038 1 126 . 1 1 11 11 ALA HA H 1 4.08 0.015 . 1 . . . . . . . . 4038 1 127 . 1 1 11 11 ALA HB1 H 1 1.5 0.015 . 1 . . . . . . . . 4038 1 128 . 1 1 11 11 ALA HB2 H 1 1.5 0.015 . 1 . . . . . . . . 4038 1 129 . 1 1 11 11 ALA HB3 H 1 1.5 0.015 . 1 . . . . . . . . 4038 1 130 . 1 1 11 11 ALA N N 15 120.02 0.2 . 1 . . . . . . . . 4038 1 131 . 1 1 12 12 SER C C 13 177.84 0.15 . 1 . . . . . . . . 4038 1 132 . 1 1 12 12 SER CA C 13 60.92 0.15 . 1 . . . . . . . . 4038 1 133 . 1 1 12 12 SER CB C 13 62.65 0.15 . 1 . . . . . . . . 4038 1 134 . 1 1 12 12 SER H H 1 8.29 0.015 . 1 . . . . . . . . 4038 1 135 . 1 1 12 12 SER HA H 1 4.38 0.015 . 1 . . . . . . . . 4038 1 136 . 1 1 12 12 SER HB2 H 1 4.09 0.015 . 1 . . . . . . . . 4038 1 137 . 1 1 12 12 SER HB3 H 1 4.09 0.015 . 1 . . . . . . . . 4038 1 138 . 1 1 12 12 SER N N 15 112.12 0.2 . 1 . . . . . . . . 4038 1 139 . 1 1 13 13 THR C C 13 178.24 0.15 . 1 . . . . . . . . 4038 1 140 . 1 1 13 13 THR CA C 13 64.05 0.15 . 1 . . . . . . . . 4038 1 141 . 1 1 13 13 THR CB C 13 70.86 0.15 . 1 . . . . . . . . 4038 1 142 . 1 1 13 13 THR CG2 C 13 23.08 0.15 . 1 . . . . . . . . 4038 1 143 . 1 1 13 13 THR H H 1 8.38 0.015 . 1 . . . . . . . . 4038 1 144 . 1 1 13 13 THR HA H 1 4.69 0.015 . 1 . . . . . . . . 4038 1 145 . 1 1 13 13 THR HB H 1 4.29 0.015 . 1 . . . . . . . . 4038 1 146 . 1 1 13 13 THR HG21 H 1 1.5 0.015 . 1 . . . . . . . . 4038 1 147 . 1 1 13 13 THR HG22 H 1 1.5 0.015 . 1 . . . . . . . . 4038 1 148 . 1 1 13 13 THR HG23 H 1 1.5 0.015 . 1 . . . . . . . . 4038 1 149 . 1 1 13 13 THR N N 15 111.27 0.2 . 1 . . . . . . . . 4038 1 150 . 1 1 14 14 TRP C C 13 175.65 0.15 . 1 . . . . . . . . 4038 1 151 . 1 1 14 14 TRP CA C 13 60.29 0.15 . 1 . . . . . . . . 4038 1 152 . 1 1 14 14 TRP CB C 13 29.95 0.15 . 1 . . . . . . . . 4038 1 153 . 1 1 14 14 TRP CD1 C 13 127.21 0.15 . 1 . . . . . . . . 4038 1 154 . 1 1 14 14 TRP CH2 C 13 125.17 0.15 . 1 . . . . . . . . 4038 1 155 . 1 1 14 14 TRP CZ2 C 13 115.13 0.15 . 1 . . . . . . . . 4038 1 156 . 1 1 14 14 TRP CZ3 C 13 119.27 0.15 . 1 . . . . . . . . 4038 1 157 . 1 1 14 14 TRP H H 1 9.01 0.015 . 1 . . . . . . . . 4038 1 158 . 1 1 14 14 TRP HA H 1 4.79 0.015 . 1 . . . . . . . . 4038 1 159 . 1 1 14 14 TRP HB2 H 1 3.45 0.015 . 2 . . . . . . . . 4038 1 160 . 1 1 14 14 TRP HB3 H 1 3.94 0.015 . 2 . . . . . . . . 4038 1 161 . 1 1 14 14 TRP HD1 H 1 7.2 0.015 . 1 . . . . . . . . 4038 1 162 . 1 1 14 14 TRP HE1 H 1 10.17 0.015 . 1 . . . . . . . . 4038 1 163 . 1 1 14 14 TRP HE3 H 1 7.65 0.015 . 1 . . . . . . . . 4038 1 164 . 1 1 14 14 TRP HH2 H 1 7.06 0.015 . 1 . . . . . . . . 4038 1 165 . 1 1 14 14 TRP HZ2 H 1 7.33 0.015 . 1 . . . . . . . . 4038 1 166 . 1 1 14 14 TRP HZ3 H 1 6.56 0.015 . 1 . . . . . . . . 4038 1 167 . 1 1 14 14 TRP N N 15 123.54 0.2 . 1 . . . . . . . . 4038 1 168 . 1 1 14 14 TRP NE1 N 15 0.53 0.2 . 1 . . . . . . . . 4038 1 169 . 1 1 15 15 LYS C C 13 179.14 0.15 . 1 . . . . . . . . 4038 1 170 . 1 1 15 15 LYS CA C 13 59.83 0.15 . 1 . . . . . . . . 4038 1 171 . 1 1 15 15 LYS CB C 13 31.48 0.15 . 1 . . . . . . . . 4038 1 172 . 1 1 15 15 LYS CD C 13 28.77 0.15 . 1 . . . . . . . . 4038 1 173 . 1 1 15 15 LYS CE C 13 41.79 0.15 . 1 . . . . . . . . 4038 1 174 . 1 1 15 15 LYS CG C 13 28.88 0.15 . 1 . . . . . . . . 4038 1 175 . 1 1 15 15 LYS H H 1 7.35 0.015 . 1 . . . . . . . . 4038 1 176 . 1 1 15 15 LYS HA H 1 3.75 0.015 . 1 . . . . . . . . 4038 1 177 . 1 1 15 15 LYS HB2 H 1 1.85 0.015 . 2 . . . . . . . . 4038 1 178 . 1 1 15 15 LYS HB3 H 1 1.93 0.015 . 2 . . . . . . . . 4038 1 179 . 1 1 15 15 LYS HD2 H 1 1.75 0.015 . 1 . . . . . . . . 4038 1 180 . 1 1 15 15 LYS HD3 H 1 1.75 0.015 . 1 . . . . . . . . 4038 1 181 . 1 1 15 15 LYS HE2 H 1 3.04 0.015 . 1 . . . . . . . . 4038 1 182 . 1 1 15 15 LYS HE3 H 1 3.04 0.015 . 1 . . . . . . . . 4038 1 183 . 1 1 15 15 LYS HG2 H 1 1.47 0.015 . 2 . . . . . . . . 4038 1 184 . 1 1 15 15 LYS HG3 H 1 1.59 0.015 . 2 . . . . . . . . 4038 1 185 . 1 1 15 15 LYS N N 15 114.35 0.2 . 1 . . . . . . . . 4038 1 186 . 1 1 16 16 ASP C C 13 177.05 0.15 . 1 . . . . . . . . 4038 1 187 . 1 1 16 16 ASP CA C 13 56.65 0.15 . 1 . . . . . . . . 4038 1 188 . 1 1 16 16 ASP CB C 13 41.39 0.15 . 1 . . . . . . . . 4038 1 189 . 1 1 16 16 ASP HA H 1 4.4 0.015 . 1 . . . . . . . . 4038 1 190 . 1 1 16 16 ASP HB2 H 1 2.53 0.015 . 1 . . . . . . . . 4038 1 191 . 1 1 16 16 ASP HB3 H 1 2.58 0.015 . 1 . . . . . . . . 4038 1 192 . 1 1 16 16 ASP N N 15 117.23 0.2 . 1 . . . . . . . . 4038 1 193 . 1 1 17 17 ILE C C 13 175.8 0.15 . 1 . . . . . . . . 4038 1 194 . 1 1 17 17 ILE CA C 13 64.36 0.15 . 1 . . . . . . . . 4038 1 195 . 1 1 17 17 ILE CB C 13 37.9 0.15 . 1 . . . . . . . . 4038 1 196 . 1 1 17 17 ILE CD1 C 13 14.11 0.15 . 1 . . . . . . . . 4038 1 197 . 1 1 17 17 ILE CG1 C 13 31.26 0.15 . 1 . . . . . . . . 4038 1 198 . 1 1 17 17 ILE CG2 C 13 19.19 0.15 . 1 . . . . . . . . 4038 1 199 . 1 1 17 17 ILE H H 1 8.07 0.015 . 1 . . . . . . . . 4038 1 200 . 1 1 17 17 ILE HA H 1 2.94 0.015 . 1 . . . . . . . . 4038 1 201 . 1 1 17 17 ILE HB H 1 1.45 0.015 . 1 . . . . . . . . 4038 1 202 . 1 1 17 17 ILE HD11 H 1 0.48 0.015 . 1 . . . . . . . . 4038 1 203 . 1 1 17 17 ILE HD12 H 1 0.48 0.015 . 1 . . . . . . . . 4038 1 204 . 1 1 17 17 ILE HD13 H 1 0.48 0.015 . 1 . . . . . . . . 4038 1 205 . 1 1 17 17 ILE HG12 H 1 1.73 0.015 . 1 . . . . . . . . 4038 1 206 . 1 1 17 17 ILE HG13 H 1 1.73 0.015 . 1 . . . . . . . . 4038 1 207 . 1 1 17 17 ILE HG21 H 1 0.62 0.015 . 1 . . . . . . . . 4038 1 208 . 1 1 17 17 ILE HG22 H 1 0.62 0.015 . 1 . . . . . . . . 4038 1 209 . 1 1 17 17 ILE HG23 H 1 0.62 0.015 . 1 . . . . . . . . 4038 1 210 . 1 1 17 17 ILE N N 15 123.21 0.2 . 1 . . . . . . . . 4038 1 211 . 1 1 18 18 ALA C C 13 178.89 0.15 . 1 . . . . . . . . 4038 1 212 . 1 1 18 18 ALA CA C 13 52.51 0.15 . 1 . . . . . . . . 4038 1 213 . 1 1 18 18 ALA CB C 13 17.14 0.15 . 1 . . . . . . . . 4038 1 214 . 1 1 18 18 ALA H H 1 8.39 0.015 . 1 . . . . . . . . 4038 1 215 . 1 1 18 18 ALA HA H 1 3.06 0.015 . 1 . . . . . . . . 4038 1 216 . 1 1 18 18 ALA HB1 H 1 0.64 0.015 . 1 . . . . . . . . 4038 1 217 . 1 1 18 18 ALA HB2 H 1 0.64 0.015 . 1 . . . . . . . . 4038 1 218 . 1 1 18 18 ALA HB3 H 1 0.64 0.015 . 1 . . . . . . . . 4038 1 219 . 1 1 18 18 ALA N N 15 120.39 0.2 . 1 . . . . . . . . 4038 1 220 . 1 1 19 19 GLY C C 13 175.74 0.15 . 1 . . . . . . . . 4038 1 221 . 1 1 19 19 GLY CA C 13 46.49 0.15 . 1 . . . . . . . . 4038 1 222 . 1 1 19 19 GLY H H 1 6.82 0.015 . 1 . . . . . . . . 4038 1 223 . 1 1 19 19 GLY HA2 H 1 3.7 0.015 . 1 . . . . . . . . 4038 1 224 . 1 1 19 19 GLY HA3 H 1 3.7 0.015 . 1 . . . . . . . . 4038 1 225 . 1 1 19 19 GLY N N 15 99.83 0.2 . 1 . . . . . . . . 4038 1 226 . 1 1 20 20 SER C C 13 174.04 0.15 . 1 . . . . . . . . 4038 1 227 . 1 1 20 20 SER CA C 13 57.49 0.15 . 1 . . . . . . . . 4038 1 228 . 1 1 20 20 SER CB C 13 63.78 0.15 . 1 . . . . . . . . 4038 1 229 . 1 1 20 20 SER H H 1 9.24 0.015 . 1 . . . . . . . . 4038 1 230 . 1 1 20 20 SER HA H 1 4.71 0.015 . 1 . . . . . . . . 4038 1 231 . 1 1 20 20 SER HB2 H 1 3.99 0.015 . 1 . . . . . . . . 4038 1 232 . 1 1 20 20 SER HB3 H 1 3.83 0.015 . 1 . . . . . . . . 4038 1 233 . 1 1 20 20 SER N N 15 121.04 0.2 . 1 . . . . . . . . 4038 1 234 . 1 1 21 21 ASP C C 13 176.44 0.15 . 1 . . . . . . . . 4038 1 235 . 1 1 21 21 ASP CA C 13 52.55 0.15 . 1 . . . . . . . . 4038 1 236 . 1 1 21 21 ASP CB C 13 41.03 0.15 . 1 . . . . . . . . 4038 1 237 . 1 1 21 21 ASP H H 1 8.68 0.015 . 1 . . . . . . . . 4038 1 238 . 1 1 21 21 ASP HA H 1 4.85 0.015 . 1 . . . . . . . . 4038 1 239 . 1 1 21 21 ASP HB2 H 1 3.04 0.015 . 1 . . . . . . . . 4038 1 240 . 1 1 21 21 ASP HB3 H 1 2.45 0.015 . 1 . . . . . . . . 4038 1 241 . 1 1 21 21 ASP N N 15 122.76 0.2 . 1 . . . . . . . . 4038 1 242 . 1 1 22 22 ASN C C 13 174.98 0.15 . 1 . . . . . . . . 4038 1 243 . 1 1 22 22 ASN CA C 13 54.01 0.15 . 1 . . . . . . . . 4038 1 244 . 1 1 22 22 ASN CB C 13 37.96 0.15 . 1 . . . . . . . . 4038 1 245 . 1 1 22 22 ASN H H 1 9.13 0.015 . 1 . . . . . . . . 4038 1 246 . 1 1 22 22 ASN HA H 1 4.34 0.015 . 1 . . . . . . . . 4038 1 247 . 1 1 22 22 ASN HB2 H 1 2.45 0.015 . 1 . . . . . . . . 4038 1 248 . 1 1 22 22 ASN HB3 H 1 3.27 0.015 . 1 . . . . . . . . 4038 1 249 . 1 1 22 22 ASN HD21 H 1 7.67 0.015 . 1 . . . . . . . . 4038 1 250 . 1 1 22 22 ASN HD22 H 1 7.41 0.015 . 1 . . . . . . . . 4038 1 251 . 1 1 22 22 ASN N N 15 124.4 0.2 . 1 . . . . . . . . 4038 1 252 . 1 1 22 22 ASN ND2 N 15 109.75 0.2 . 1 . . . . . . . . 4038 1 253 . 1 1 23 23 GLY C C 13 175.06 0.15 . 1 . . . . . . . . 4038 1 254 . 1 1 23 23 GLY CA C 13 44.7 0.15 . 1 . . . . . . . . 4038 1 255 . 1 1 23 23 GLY H H 1 9.06 0.015 . 1 . . . . . . . . 4038 1 256 . 1 1 23 23 GLY HA2 H 1 3.42 0.015 . 2 . . . . . . . . 4038 1 257 . 1 1 23 23 GLY HA3 H 1 3.76 0.015 . 2 . . . . . . . . 4038 1 258 . 1 1 23 23 GLY N N 15 104.71 0.2 . 1 . . . . . . . . 4038 1 259 . 1 1 24 24 ALA C C 13 181.21 0.15 . 1 . . . . . . . . 4038 1 260 . 1 1 24 24 ALA CA C 13 57.47 0.15 . 1 . . . . . . . . 4038 1 261 . 1 1 24 24 ALA CB C 13 17.7 0.15 . 1 . . . . . . . . 4038 1 262 . 1 1 24 24 ALA H H 1 8.05 0.015 . 1 . . . . . . . . 4038 1 263 . 1 1 24 24 ALA HA H 1 3.64 0.015 . 1 . . . . . . . . 4038 1 264 . 1 1 24 24 ALA HB1 H 1 1.48 0.015 . 1 . . . . . . . . 4038 1 265 . 1 1 24 24 ALA HB2 H 1 1.48 0.015 . 1 . . . . . . . . 4038 1 266 . 1 1 24 24 ALA HB3 H 1 1.48 0.015 . 1 . . . . . . . . 4038 1 267 . 1 1 24 24 ALA N N 15 127.87 0.2 . 1 . . . . . . . . 4038 1 268 . 1 1 25 25 GLY C C 13 176.84 0.15 . 1 . . . . . . . . 4038 1 269 . 1 1 25 25 GLY CA C 13 46.68 0.15 . 1 . . . . . . . . 4038 1 270 . 1 1 25 25 GLY H H 1 9.29 0.015 . 1 . . . . . . . . 4038 1 271 . 1 1 25 25 GLY HA2 H 1 3.69 0.015 . 1 . . . . . . . . 4038 1 272 . 1 1 25 25 GLY HA3 H 1 3.69 0.015 . 1 . . . . . . . . 4038 1 273 . 1 1 25 25 GLY N N 15 105.92 0.2 . 1 . . . . . . . . 4038 1 274 . 1 1 26 26 VAL C C 13 178.02 0.15 . 1 . . . . . . . . 4038 1 275 . 1 1 26 26 VAL CA C 13 63.76 0.15 . 1 . . . . . . . . 4038 1 276 . 1 1 26 26 VAL CB C 13 30.92 0.15 . 1 . . . . . . . . 4038 1 277 . 1 1 26 26 VAL CG1 C 13 21.8 0.15 . 1 . . . . . . . . 4038 1 278 . 1 1 26 26 VAL CG2 C 13 21.8 0.15 . 1 . . . . . . . . 4038 1 279 . 1 1 26 26 VAL H H 1 6.8 0.015 . 1 . . . . . . . . 4038 1 280 . 1 1 26 26 VAL HA H 1 3.92 0.015 . 1 . . . . . . . . 4038 1 281 . 1 1 26 26 VAL HB H 1 2.08 0.015 . 1 . . . . . . . . 4038 1 282 . 1 1 26 26 VAL HG11 H 1 0.52 0.015 . 1 . . . . . . . . 4038 1 283 . 1 1 26 26 VAL HG12 H 1 0.52 0.015 . 1 . . . . . . . . 4038 1 284 . 1 1 26 26 VAL HG13 H 1 0.52 0.015 . 1 . . . . . . . . 4038 1 285 . 1 1 26 26 VAL HG21 H 1 0.78 0.015 . 1 . . . . . . . . 4038 1 286 . 1 1 26 26 VAL HG22 H 1 0.78 0.015 . 1 . . . . . . . . 4038 1 287 . 1 1 26 26 VAL HG23 H 1 0.78 0.015 . 1 . . . . . . . . 4038 1 288 . 1 1 26 26 VAL N N 15 122.9 0.2 . 1 . . . . . . . . 4038 1 289 . 1 1 27 27 GLY C C 13 176.89 0.15 . 1 . . . . . . . . 4038 1 290 . 1 1 27 27 GLY CA C 13 47.54 0.15 . 1 . . . . . . . . 4038 1 291 . 1 1 27 27 GLY H H 1 7.82 0.015 . 1 . . . . . . . . 4038 1 292 . 1 1 27 27 GLY HA2 H 1 3.26 0.015 . 1 . . . . . . . . 4038 1 293 . 1 1 27 27 GLY HA3 H 1 3.39 0.015 . 1 . . . . . . . . 4038 1 294 . 1 1 27 27 GLY N N 15 106.96 0.2 . 1 . . . . . . . . 4038 1 295 . 1 1 28 28 LYS C C 13 178.27 0.15 . 1 . . . . . . . . 4038 1 296 . 1 1 28 28 LYS CA C 13 57.32 0.15 . 1 . . . . . . . . 4038 1 297 . 1 1 28 28 LYS CB C 13 31.13 0.15 . 1 . . . . . . . . 4038 1 298 . 1 1 28 28 LYS CD C 13 29.72 0.15 . 1 . . . . . . . . 4038 1 299 . 1 1 28 28 LYS CE C 13 41.73 0.15 . 1 . . . . . . . . 4038 1 300 . 1 1 28 28 LYS CG C 13 23.95 0.15 . 1 . . . . . . . . 4038 1 301 . 1 1 28 28 LYS H H 1 8.35 0.015 . 1 . . . . . . . . 4038 1 302 . 1 1 28 28 LYS HA H 1 3.83 0.015 . 1 . . . . . . . . 4038 1 303 . 1 1 28 28 LYS HB2 H 1 1.71 0.015 . 1 . . . . . . . . 4038 1 304 . 1 1 28 28 LYS HB3 H 1 1.97 0.015 . 1 . . . . . . . . 4038 1 305 . 1 1 28 28 LYS HD2 H 1 1.41 0.015 . 2 . . . . . . . . 4038 1 306 . 1 1 28 28 LYS HD3 H 1 1.66 0.015 . 2 . . . . . . . . 4038 1 307 . 1 1 28 28 LYS HE2 H 1 2.57 0.015 . 2 . . . . . . . . 4038 1 308 . 1 1 28 28 LYS HE3 H 1 2.68 0.015 . 2 . . . . . . . . 4038 1 309 . 1 1 28 28 LYS HG2 H 1 0.87 0.015 . 1 . . . . . . . . 4038 1 310 . 1 1 28 28 LYS HG3 H 1 0.87 0.015 . 1 . . . . . . . . 4038 1 311 . 1 1 28 28 LYS N N 15 122.08 0.2 . 1 . . . . . . . . 4038 1 312 . 1 1 29 29 GLU C C 13 176.48 0.15 . 1 . . . . . . . . 4038 1 313 . 1 1 29 29 GLU CA C 13 59.58 0.15 . 1 . . . . . . . . 4038 1 314 . 1 1 29 29 GLU CB C 13 28.86 0.15 . 1 . . . . . . . . 4038 1 315 . 1 1 29 29 GLU CG C 13 35.48 0.15 . 1 . . . . . . . . 4038 1 316 . 1 1 29 29 GLU H H 1 7.65 0.015 . 1 . . . . . . . . 4038 1 317 . 1 1 29 29 GLU HA H 1 3.89 0.015 . 1 . . . . . . . . 4038 1 318 . 1 1 29 29 GLU HB2 H 1 2.11 0.015 . 1 . . . . . . . . 4038 1 319 . 1 1 29 29 GLU HB3 H 1 2.00 0.015 . 1 . . . . . . . . 4038 1 320 . 1 1 29 29 GLU HG2 H 1 2.54 0.015 . 1 . . . . . . . . 4038 1 321 . 1 1 29 29 GLU HG3 H 1 2.54 0.015 . 1 . . . . . . . . 4038 1 322 . 1 1 29 29 GLU N N 15 121.53 0.2 . 1 . . . . . . . . 4038 1 323 . 1 1 30 30 CYS C C 13 175.63 0.15 . 1 . . . . . . . . 4038 1 324 . 1 1 30 30 CYS CA C 13 60.58 0.15 . 1 . . . . . . . . 4038 1 325 . 1 1 30 30 CYS CB C 13 26.42 0.15 . 1 . . . . . . . . 4038 1 326 . 1 1 30 30 CYS H H 1 8.37 0.015 . 1 . . . . . . . . 4038 1 327 . 1 1 30 30 CYS HA H 1 3.68 0.015 . 1 . . . . . . . . 4038 1 328 . 1 1 30 30 CYS HB2 H 1 2.27 0.015 . 1 . . . . . . . . 4038 1 329 . 1 1 30 30 CYS HB3 H 1 2.84 0.015 . 1 . . . . . . . . 4038 1 330 . 1 1 30 30 CYS N N 15 116.15 0.2 . 1 . . . . . . . . 4038 1 331 . 1 1 31 31 PHE C C 13 177.08 0.15 . 1 . . . . . . . . 4038 1 332 . 1 1 31 31 PHE CA C 13 62.59 0.15 . 1 . . . . . . . . 4038 1 333 . 1 1 31 31 PHE CB C 13 38.56 0.15 . 1 . . . . . . . . 4038 1 334 . 1 1 31 31 PHE CD1 C 13 129.35 0.15 . 1 . . . . . . . . 4038 1 335 . 1 1 31 31 PHE CD2 C 13 129.35 0.15 . 1 . . . . . . . . 4038 1 336 . 1 1 31 31 PHE CE1 C 13 129.54 0.15 . 1 . . . . . . . . 4038 1 337 . 1 1 31 31 PHE CE2 C 13 129.54 0.15 . 1 . . . . . . . . 4038 1 338 . 1 1 31 31 PHE H H 1 7.87 0.015 . 1 . . . . . . . . 4038 1 339 . 1 1 31 31 PHE HA H 1 3.6 0.015 . 1 . . . . . . . . 4038 1 340 . 1 1 31 31 PHE HZ H 1 5.02 0.015 . 1 . . . . . . . . 4038 1 341 . 1 1 31 31 PHE HB2 H 1 2.39 0.015 . 1 . . . . . . . . 4038 1 342 . 1 1 31 31 PHE HB3 H 1 2.18 0.015 . 1 . . . . . . . . 4038 1 343 . 1 1 31 31 PHE HD1 H 1 6.47 0.015 . 1 . . . . . . . . 4038 1 344 . 1 1 31 31 PHE HD2 H 1 6.47 0.015 . 1 . . . . . . . . 4038 1 345 . 1 1 31 31 PHE HE1 H 1 5.68 0.015 . 1 . . . . . . . . 4038 1 346 . 1 1 31 31 PHE HE2 H 1 5.68 0.015 . 1 . . . . . . . . 4038 1 347 . 1 1 31 31 PHE N N 15 114.25 0.2 . 1 . . . . . . . . 4038 1 348 . 1 1 32 32 THR C C 13 175.05 0.15 . 1 . . . . . . . . 4038 1 349 . 1 1 32 32 THR CA C 13 67.14 0.15 . 1 . . . . . . . . 4038 1 350 . 1 1 32 32 THR CB C 13 68.61 0.15 . 1 . . . . . . . . 4038 1 351 . 1 1 32 32 THR CG2 C 13 20.51 0.15 . 1 . . . . . . . . 4038 1 352 . 1 1 32 32 THR H H 1 8.04 0.015 . 1 . . . . . . . . 4038 1 353 . 1 1 32 32 THR HA H 1 4.11 0.015 . 1 . . . . . . . . 4038 1 354 . 1 1 32 32 THR HB H 1 3.71 0.015 . 1 . . . . . . . . 4038 1 355 . 1 1 32 32 THR HG21 H 1 1.05 0.015 . 1 . . . . . . . . 4038 1 356 . 1 1 32 32 THR HG22 H 1 1.05 0.015 . 1 . . . . . . . . 4038 1 357 . 1 1 32 32 THR HG23 H 1 1.05 0.015 . 1 . . . . . . . . 4038 1 358 . 1 1 32 32 THR N N 15 116.33 0.2 . 1 . . . . . . . . 4038 1 359 . 1 1 33 33 LYS C C 13 179.6 0.15 . 1 . . . . . . . . 4038 1 360 . 1 1 33 33 LYS CA C 13 59.46 0.15 . 1 . . . . . . . . 4038 1 361 . 1 1 33 33 LYS CB C 13 31.15 0.15 . 1 . . . . . . . . 4038 1 362 . 1 1 33 33 LYS CD C 13 28.85 0.15 . 1 . . . . . . . . 4038 1 363 . 1 1 33 33 LYS CE C 13 41.65 0.15 . 1 . . . . . . . . 4038 1 364 . 1 1 33 33 LYS CG C 13 25.81 0.15 . 1 . . . . . . . . 4038 1 365 . 1 1 33 33 LYS H H 1 8.35 0.015 . 1 . . . . . . . . 4038 1 366 . 1 1 33 33 LYS HA H 1 3.89 0.015 . 1 . . . . . . . . 4038 1 367 . 1 1 33 33 LYS HB2 H 1 1.94 0.015 . 1 . . . . . . . . 4038 1 368 . 1 1 33 33 LYS HB3 H 1 1.75 0.015 . 1 . . . . . . . . 4038 1 369 . 1 1 33 33 LYS HD2 H 1 1.53 0.015 . 1 . . . . . . . . 4038 1 370 . 1 1 33 33 LYS HD3 H 1 1.53 0.015 . 1 . . . . . . . . 4038 1 371 . 1 1 33 33 LYS HE2 H 1 2.82 0.015 . 1 . . . . . . . . 4038 1 372 . 1 1 33 33 LYS HE3 H 1 2.82 0.015 . 1 . . . . . . . . 4038 1 373 . 1 1 33 33 LYS HG2 H 1 1.33 0.015 . 2 . . . . . . . . 4038 1 374 . 1 1 33 33 LYS HG3 H 1 1.55 0.015 . 2 . . . . . . . . 4038 1 375 . 1 1 33 33 LYS N N 15 122.11 0.2 . 1 . . . . . . . . 4038 1 376 . 1 1 34 34 PHE C C 13 177.34 0.15 . 1 . . . . . . . . 4038 1 377 . 1 1 34 34 PHE CA C 13 59.84 0.15 . 1 . . . . . . . . 4038 1 378 . 1 1 34 34 PHE CB C 13 39.61 0.15 . 1 . . . . . . . . 4038 1 379 . 1 1 34 34 PHE H H 1 8.49 0.015 . 1 . . . . . . . . 4038 1 380 . 1 1 34 34 PHE HA H 1 4.45 0.015 . 1 . . . . . . . . 4038 1 381 . 1 1 34 34 PHE HB2 H 1 3.21 0.015 . 1 . . . . . . . . 4038 1 382 . 1 1 34 34 PHE HB3 H 1 2.68 0.015 . 1 . . . . . . . . 4038 1 383 . 1 1 34 34 PHE HD1 H 1 7.02 0.015 . 1 . . . . . . . . 4038 1 384 . 1 1 34 34 PHE HD2 H 1 7.02 0.015 . 1 . . . . . . . . 4038 1 385 . 1 1 34 34 PHE HE1 H 1 7.38 0.015 . 1 . . . . . . . . 4038 1 386 . 1 1 34 34 PHE HE2 H 1 7.38 0.015 . 1 . . . . . . . . 4038 1 387 . 1 1 34 34 PHE N N 15 121.21 0.2 . 1 . . . . . . . . 4038 1 388 . 1 1 35 35 LEU C C 13 178.88 0.15 . 1 . . . . . . . . 4038 1 389 . 1 1 35 35 LEU CA C 13 56.91 0.15 . 1 . . . . . . . . 4038 1 390 . 1 1 35 35 LEU CB C 13 40.93 0.15 . 1 . . . . . . . . 4038 1 391 . 1 1 35 35 LEU CG C 13 28.02 0.15 . 1 . . . . . . . . 4038 1 392 . 1 1 35 35 LEU CD1 C 13 23.03 0.15 . 1 . . . . . . . . 4038 1 393 . 1 1 35 35 LEU CD2 C 13 23.61 0.15 . 1 . . . . . . . . 4038 1 394 . 1 1 35 35 LEU H H 1 8.05 0.015 . 1 . . . . . . . . 4038 1 395 . 1 1 35 35 LEU HA H 1 3.79 0.015 . 1 . . . . . . . . 4038 1 396 . 1 1 35 35 LEU HG H 1 1.64 0.015 . 1 . . . . . . . . 4038 1 397 . 1 1 35 35 LEU HB2 H 1 1.73 0.015 . 1 . . . . . . . . 4038 1 398 . 1 1 35 35 LEU HB3 H 1 1.19 0.015 . 1 . . . . . . . . 4038 1 399 . 1 1 35 35 LEU HD11 H 1 0.53 0.015 . 1 . . . . . . . . 4038 1 400 . 1 1 35 35 LEU HD12 H 1 0.53 0.015 . 1 . . . . . . . . 4038 1 401 . 1 1 35 35 LEU HD13 H 1 0.53 0.015 . 1 . . . . . . . . 4038 1 402 . 1 1 35 35 LEU HD21 H 1 0.62 0.015 . 1 . . . . . . . . 4038 1 403 . 1 1 35 35 LEU HD22 H 1 0.62 0.015 . 1 . . . . . . . . 4038 1 404 . 1 1 35 35 LEU HD23 H 1 0.62 0.015 . 1 . . . . . . . . 4038 1 405 . 1 1 35 35 LEU N N 15 116.86 0.2 . 1 . . . . . . . . 4038 1 406 . 1 1 36 36 SER C C 13 174.83 0.15 . 1 . . . . . . . . 4038 1 407 . 1 1 36 36 SER CA C 13 60.96 0.15 . 1 . . . . . . . . 4038 1 408 . 1 1 36 36 SER CB C 13 62.3 0.15 . 1 . . . . . . . . 4038 1 409 . 1 1 36 36 SER H H 1 7.91 0.015 . 1 . . . . . . . . 4038 1 410 . 1 1 36 36 SER HA H 1 4.16 0.015 . 1 . . . . . . . . 4038 1 411 . 1 1 36 36 SER HB2 H 1 3.82 0.015 . 2 . . . . . . . . 4038 1 412 . 1 1 36 36 SER HB3 H 1 3.87 0.015 . 2 . . . . . . . . 4038 1 413 . 1 1 36 36 SER N N 15 114.89 0.2 . 1 . . . . . . . . 4038 1 414 . 1 1 37 37 ALA C C 13 177.07 0.15 . 1 . . . . . . . . 4038 1 415 . 1 1 37 37 ALA CA C 13 52.61 0.15 . 1 . . . . . . . . 4038 1 416 . 1 1 37 37 ALA CB C 13 19.36 0.15 . 1 . . . . . . . . 4038 1 417 . 1 1 37 37 ALA H H 1 7.44 0.015 . 1 . . . . . . . . 4038 1 418 . 1 1 37 37 ALA HA H 1 4.13 0.015 . 1 . . . . . . . . 4038 1 419 . 1 1 37 37 ALA HB1 H 1 1.14 0.015 . 1 . . . . . . . . 4038 1 420 . 1 1 37 37 ALA HB2 H 1 1.14 0.015 . 1 . . . . . . . . 4038 1 421 . 1 1 37 37 ALA HB3 H 1 1.14 0.015 . 1 . . . . . . . . 4038 1 422 . 1 1 37 37 ALA N N 15 120.01 0.2 . 1 . . . . . . . . 4038 1 423 . 1 1 38 38 HIS C C 13 174.52 0.15 . 1 . . . . . . . . 4038 1 424 . 1 1 38 38 HIS CA C 13 52.73 0.15 . 1 . . . . . . . . 4038 1 425 . 1 1 38 38 HIS CB C 13 27.93 0.15 . 1 . . . . . . . . 4038 1 426 . 1 1 38 38 HIS CD2 C 13 120.91 0.15 . 1 . . . . . . . . 4038 1 427 . 1 1 38 38 HIS H H 1 7.4 0.015 . 1 . . . . . . . . 4038 1 428 . 1 1 38 38 HIS HA H 1 4.8 0.015 . 1 . . . . . . . . 4038 1 429 . 1 1 38 38 HIS HB2 H 1 2.58 0.015 . 1 . . . . . . . . 4038 1 430 . 1 1 38 38 HIS HB3 H 1 2.87 0.015 . 1 . . . . . . . . 4038 1 431 . 1 1 38 38 HIS HD2 H 1 7.15 0.015 . 1 . . . . . . . . 4038 1 432 . 1 1 38 38 HIS N N 15 116.56 0.2 . 1 . . . . . . . . 4038 1 433 . 1 1 38 38 HIS ND1 N 15 179.2 0.2 . 1 . . . . . . . . 4038 1 434 . 1 1 38 38 HIS NE2 N 15 173.69 0.2 . 1 . . . . . . . . 4038 1 435 . 1 1 39 39 HIS C C 13 177.03 0.15 . 1 . . . . . . . . 4038 1 436 . 1 1 39 39 HIS CA C 13 58.47 0.15 . 1 . . . . . . . . 4038 1 437 . 1 1 39 39 HIS CB C 13 27.72 0.15 . 1 . . . . . . . . 4038 1 438 . 1 1 39 39 HIS CD2 C 13 119.72 0.15 . 1 . . . . . . . . 4038 1 439 . 1 1 39 39 HIS CE1 C 13 136.5 0.15 . 1 . . . . . . . . 4038 1 440 . 1 1 39 39 HIS H H 1 9.14 0.015 . 1 . . . . . . . . 4038 1 441 . 1 1 39 39 HIS HA H 1 4.47 0.015 . 1 . . . . . . . . 4038 1 442 . 1 1 39 39 HIS HB2 H 1 3.31 0.015 . 1 . . . . . . . . 4038 1 443 . 1 1 39 39 HIS HB3 H 1 3.31 0.015 . 1 . . . . . . . . 4038 1 444 . 1 1 39 39 HIS HD2 H 1 7.42 0.015 . 1 . . . . . . . . 4038 1 445 . 1 1 39 39 HIS HE1 H 1 8.6 0.015 . 1 . . . . . . . . 4038 1 446 . 1 1 39 39 HIS N N 15 122.06 0.2 . 1 . . . . . . . . 4038 1 447 . 1 1 39 39 HIS ND1 N 15 178.58 0.2 . 1 . . . . . . . . 4038 1 448 . 1 1 39 39 HIS NE2 N 15 174.03 0.2 . 1 . . . . . . . . 4038 1 449 . 1 1 40 40 ASP C C 13 176.74 0.15 . 1 . . . . . . . . 4038 1 450 . 1 1 40 40 ASP CA C 13 55.26 0.15 . 1 . . . . . . . . 4038 1 451 . 1 1 40 40 ASP CB C 13 38.48 0.15 . 1 . . . . . . . . 4038 1 452 . 1 1 40 40 ASP H H 1 9.39 0.015 . 1 . . . . . . . . 4038 1 453 . 1 1 40 40 ASP HA H 1 4.45 0.015 . 1 . . . . . . . . 4038 1 454 . 1 1 40 40 ASP HB2 H 1 2.68 0.015 . 1 . . . . . . . . 4038 1 455 . 1 1 40 40 ASP HB3 H 1 2.78 0.015 . 1 . . . . . . . . 4038 1 456 . 1 1 40 40 ASP N N 15 118.02 0.2 . 1 . . . . . . . . 4038 1 457 . 1 1 41 41 MET C C 13 178.84 0.15 . 1 . . . . . . . . 4038 1 458 . 1 1 41 41 MET CA C 13 54.49 0.15 . 1 . . . . . . . . 4038 1 459 . 1 1 41 41 MET CB C 13 31.69 0.15 . 1 . . . . . . . . 4038 1 460 . 1 1 41 41 MET CE C 13 16.82 0.15 . 1 . . . . . . . . 4038 1 461 . 1 1 41 41 MET CG C 13 31.47 0.15 . 1 . . . . . . . . 4038 1 462 . 1 1 41 41 MET H H 1 7.88 0.015 . 1 . . . . . . . . 4038 1 463 . 1 1 41 41 MET HA H 1 4.58 0.015 . 1 . . . . . . . . 4038 1 464 . 1 1 41 41 MET HB2 H 1 2.16 0.015 . 1 . . . . . . . . 4038 1 465 . 1 1 41 41 MET HB3 H 1 1.88 0.015 . 1 . . . . . . . . 4038 1 466 . 1 1 41 41 MET HE1 H 1 1.65 0.015 . 1 . . . . . . . . 4038 1 467 . 1 1 41 41 MET HE2 H 1 1.65 0.015 . 1 . . . . . . . . 4038 1 468 . 1 1 41 41 MET HE3 H 1 1.65 0.015 . 1 . . . . . . . . 4038 1 469 . 1 1 41 41 MET HG2 H 1 2.42 0.015 . 1 . . . . . . . . 4038 1 470 . 1 1 41 41 MET HG3 H 1 2.42 0.015 . 1 . . . . . . . . 4038 1 471 . 1 1 41 41 MET N N 15 115.84 0.2 . 1 . . . . . . . . 4038 1 472 . 1 1 42 42 ALA C C 13 179.26 0.15 . 1 . . . . . . . . 4038 1 473 . 1 1 42 42 ALA CA C 13 57.29 0.15 . 1 . . . . . . . . 4038 1 474 . 1 1 42 42 ALA CB C 13 15.86 0.15 . 1 . . . . . . . . 4038 1 475 . 1 1 42 42 ALA H H 1 8.03 0.015 . 1 . . . . . . . . 4038 1 476 . 1 1 42 42 ALA HA H 1 3.98 0.015 . 1 . . . . . . . . 4038 1 477 . 1 1 42 42 ALA HB1 H 1 1.41 0.015 . 1 . . . . . . . . 4038 1 478 . 1 1 42 42 ALA HB2 H 1 1.41 0.015 . 1 . . . . . . . . 4038 1 479 . 1 1 42 42 ALA HB3 H 1 1.41 0.015 . 1 . . . . . . . . 4038 1 480 . 1 1 42 42 ALA N N 15 124.77 0.2 . 1 . . . . . . . . 4038 1 481 . 1 1 43 43 ALA C C 13 179.8 0.15 . 1 . . . . . . . . 4038 1 482 . 1 1 43 43 ALA CA C 13 54.39 0.15 . 1 . . . . . . . . 4038 1 483 . 1 1 43 43 ALA CB C 13 18.48 0.15 . 1 . . . . . . . . 4038 1 484 . 1 1 43 43 ALA H H 1 8.23 0.015 . 1 . . . . . . . . 4038 1 485 . 1 1 43 43 ALA HA H 1 4.3 0.015 . 1 . . . . . . . . 4038 1 486 . 1 1 43 43 ALA HB1 H 1 1.52 0.015 . 1 . . . . . . . . 4038 1 487 . 1 1 43 43 ALA HB2 H 1 1.52 0.015 . 1 . . . . . . . . 4038 1 488 . 1 1 43 43 ALA HB3 H 1 1.52 0.015 . 1 . . . . . . . . 4038 1 489 . 1 1 43 43 ALA N N 15 118.27 0.2 . 1 . . . . . . . . 4038 1 490 . 1 1 44 44 VAL C C 13 176.5 0.15 . 1 . . . . . . . . 4038 1 491 . 1 1 44 44 VAL CA C 13 65.09 0.15 . 1 . . . . . . . . 4038 1 492 . 1 1 44 44 VAL CB C 13 31.37 0.15 . 1 . . . . . . . . 4038 1 493 . 1 1 44 44 VAL CG1 C 13 21.95 0.15 . 1 . . . . . . . . 4038 1 494 . 1 1 44 44 VAL CG2 C 13 21.81 0.15 . 1 . . . . . . . . 4038 1 495 . 1 1 44 44 VAL H H 1 7.23 0.015 . 1 . . . . . . . . 4038 1 496 . 1 1 44 44 VAL HA H 1 3.75 0.015 . 1 . . . . . . . . 4038 1 497 . 1 1 44 44 VAL HB H 1 2.42 0.015 . 1 . . . . . . . . 4038 1 498 . 1 1 44 44 VAL HG11 H 1 1.19 0.015 . 1 . . . . . . . . 4038 1 499 . 1 1 44 44 VAL HG12 H 1 1.19 0.015 . 1 . . . . . . . . 4038 1 500 . 1 1 44 44 VAL HG13 H 1 1.19 0.015 . 1 . . . . . . . . 4038 1 501 . 1 1 44 44 VAL HG21 H 1 1.15 0.015 . 1 . . . . . . . . 4038 1 502 . 1 1 44 44 VAL HG22 H 1 1.15 0.015 . 1 . . . . . . . . 4038 1 503 . 1 1 44 44 VAL HG23 H 1 1.15 0.015 . 1 . . . . . . . . 4038 1 504 . 1 1 44 44 VAL N N 15 118.35 0.2 . 1 . . . . . . . . 4038 1 505 . 1 1 45 45 PHE C C 13 175.31 0.15 . 1 . . . . . . . . 4038 1 506 . 1 1 45 45 PHE CA C 13 59.96 0.15 . 1 . . . . . . . . 4038 1 507 . 1 1 45 45 PHE CB C 13 41.48 0.15 . 1 . . . . . . . . 4038 1 508 . 1 1 45 45 PHE CZ C 13 126.94 0.15 . 1 . . . . . . . . 4038 1 509 . 1 1 45 45 PHE CD1 C 13 131.71 0.15 . 1 . . . . . . . . 4038 1 510 . 1 1 45 45 PHE CD2 C 13 131.71 0.15 . 1 . . . . . . . . 4038 1 511 . 1 1 45 45 PHE CE1 C 13 131.78 0.15 . 1 . . . . . . . . 4038 1 512 . 1 1 45 45 PHE CE2 C 13 131.78 0.15 . 1 . . . . . . . . 4038 1 513 . 1 1 45 45 PHE H H 1 7.46 0.015 . 1 . . . . . . . . 4038 1 514 . 1 1 45 45 PHE HA H 1 4.68 0.015 . 1 . . . . . . . . 4038 1 515 . 1 1 45 45 PHE HZ H 1 6.4 0.015 . 1 . . . . . . . . 4038 1 516 . 1 1 45 45 PHE HB2 H 1 2.5 0.015 . 1 . . . . . . . . 4038 1 517 . 1 1 45 45 PHE HB3 H 1 2.25 0.015 . 1 . . . . . . . . 4038 1 518 . 1 1 45 45 PHE HD1 H 1 7.01 0.015 . 1 . . . . . . . . 4038 1 519 . 1 1 45 45 PHE HD2 H 1 7.01 0.015 . 1 . . . . . . . . 4038 1 520 . 1 1 45 45 PHE HE1 H 1 5.82 0.015 . 1 . . . . . . . . 4038 1 521 . 1 1 45 45 PHE HE2 H 1 5.82 0.015 . 1 . . . . . . . . 4038 1 522 . 1 1 45 45 PHE N N 15 112.5 0.2 . 1 . . . . . . . . 4038 1 523 . 1 1 46 46 GLY C C 13 178.1 0.15 . 1 . . . . . . . . 4038 1 524 . 1 1 46 46 GLY CA C 13 45.13 0.15 . 1 . . . . . . . . 4038 1 525 . 1 1 46 46 GLY H H 1 7.92 0.015 . 1 . . . . . . . . 4038 1 526 . 1 1 46 46 GLY HA2 H 1 3.77 0.015 . 1 . . . . . . . . 4038 1 527 . 1 1 46 46 GLY HA3 H 1 4.17 0.015 . 1 . . . . . . . . 4038 1 528 . 1 1 46 46 GLY N N 15 104.42 0.2 . 1 . . . . . . . . 4038 1 529 . 1 1 47 47 PHE C C 13 176.35 0.15 . 1 . . . . . . . . 4038 1 530 . 1 1 47 47 PHE CA C 13 53.83 0.15 . 1 . . . . . . . . 4038 1 531 . 1 1 47 47 PHE CB C 13 41.78 0.15 . 1 . . . . . . . . 4038 1 532 . 1 1 47 47 PHE CD1 C 13 130.57 0.15 . 1 . . . . . . . . 4038 1 533 . 1 1 47 47 PHE CD2 C 13 130.57 0.15 . 1 . . . . . . . . 4038 1 534 . 1 1 47 47 PHE CE1 C 13 130.56 0.15 . 1 . . . . . . . . 4038 1 535 . 1 1 47 47 PHE CE2 C 13 130.56 0.15 . 1 . . . . . . . . 4038 1 536 . 1 1 47 47 PHE H H 1 7.81 0.015 . 1 . . . . . . . . 4038 1 537 . 1 1 47 47 PHE HA H 1 5.33 0.015 . 1 . . . . . . . . 4038 1 538 . 1 1 47 47 PHE HZ H 1 6.49 0.015 . 1 . . . . . . . . 4038 1 539 . 1 1 47 47 PHE HB2 H 1 2.52 0.015 . 1 . . . . . . . . 4038 1 540 . 1 1 47 47 PHE HB3 H 1 3.38 0.015 . 1 . . . . . . . . 4038 1 541 . 1 1 47 47 PHE HD1 H 1 6.87 0.015 . 1 . . . . . . . . 4038 1 542 . 1 1 47 47 PHE HD2 H 1 6.87 0.015 . 1 . . . . . . . . 4038 1 543 . 1 1 47 47 PHE HE1 H 1 6.57 0.015 . 1 . . . . . . . . 4038 1 544 . 1 1 47 47 PHE HE2 H 1 6.57 0.015 . 1 . . . . . . . . 4038 1 545 . 1 1 47 47 PHE N N 15 118.14 0.2 . 1 . . . . . . . . 4038 1 546 . 1 1 48 48 SER C C 13 175.02 0.15 . 1 . . . . . . . . 4038 1 547 . 1 1 48 48 SER CA C 13 59.39 0.15 . 1 . . . . . . . . 4038 1 548 . 1 1 48 48 SER CB C 13 62.89 0.15 . 1 . . . . . . . . 4038 1 549 . 1 1 48 48 SER H H 1 10.35 0.015 . 1 . . . . . . . . 4038 1 550 . 1 1 48 48 SER HA H 1 4.31 0.015 . 1 . . . . . . . . 4038 1 551 . 1 1 48 48 SER HB2 H 1 3.93 0.015 . 2 . . . . . . . . 4038 1 552 . 1 1 48 48 SER HB3 H 1 3.98 0.015 . 2 . . . . . . . . 4038 1 553 . 1 1 48 48 SER N N 15 117.16 0.2 . 1 . . . . . . . . 4038 1 554 . 1 1 49 49 GLY C C 13 172.32 0.15 . 1 . . . . . . . . 4038 1 555 . 1 1 49 49 GLY CA C 13 44.01 0.15 . 1 . . . . . . . . 4038 1 556 . 1 1 49 49 GLY H H 1 7.23 0.015 . 1 . . . . . . . . 4038 1 557 . 1 1 49 49 GLY HA2 H 1 3.64 0.015 . 1 . . . . . . . . 4038 1 558 . 1 1 49 49 GLY HA3 H 1 4.31 0.015 . 1 . . . . . . . . 4038 1 559 . 1 1 49 49 GLY N N 15 106.44 0.2 . 1 . . . . . . . . 4038 1 560 . 1 1 50 50 ALA C C 13 176.23 0.15 . 1 . . . . . . . . 4038 1 561 . 1 1 50 50 ALA CA C 13 54.22 0.15 . 1 . . . . . . . . 4038 1 562 . 1 1 50 50 ALA CB C 13 19.44 0.15 . 1 . . . . . . . . 4038 1 563 . 1 1 50 50 ALA H H 1 8.54 0.015 . 1 . . . . . . . . 4038 1 564 . 1 1 50 50 ALA HA H 1 3.79 0.015 . 1 . . . . . . . . 4038 1 565 . 1 1 50 50 ALA HB1 H 1 1.28 0.015 . 1 . . . . . . . . 4038 1 566 . 1 1 50 50 ALA HB2 H 1 1.28 0.015 . 1 . . . . . . . . 4038 1 567 . 1 1 50 50 ALA HB3 H 1 1.28 0.015 . 1 . . . . . . . . 4038 1 568 . 1 1 50 50 ALA N N 15 120.41 0.2 . 1 . . . . . . . . 4038 1 569 . 1 1 51 51 SER C C 13 173.63 0.15 . 1 . . . . . . . . 4038 1 570 . 1 1 51 51 SER CA C 13 57.25 0.15 . 1 . . . . . . . . 4038 1 571 . 1 1 51 51 SER CB C 13 62.86 0.15 . 1 . . . . . . . . 4038 1 572 . 1 1 51 51 SER H H 1 7.87 0.015 . 1 . . . . . . . . 4038 1 573 . 1 1 51 51 SER HA H 1 4.23 0.015 . 1 . . . . . . . . 4038 1 574 . 1 1 51 51 SER HB2 H 1 3.72 0.015 . 2 . . . . . . . . 4038 1 575 . 1 1 51 51 SER HB3 H 1 3.85 0.015 . 2 . . . . . . . . 4038 1 576 . 1 1 51 51 SER N N 15 108.12 0.2 . 1 . . . . . . . . 4038 1 577 . 1 1 52 52 ASP C C 13 175.73 0.15 . 1 . . . . . . . . 4038 1 578 . 1 1 52 52 ASP CA C 13 52.58 0.15 . 1 . . . . . . . . 4038 1 579 . 1 1 52 52 ASP CB C 13 41.63 0.15 . 1 . . . . . . . . 4038 1 580 . 1 1 52 52 ASP H H 1 6.96 0.015 . 1 . . . . . . . . 4038 1 581 . 1 1 52 52 ASP HA H 1 4.42 0.015 . 1 . . . . . . . . 4038 1 582 . 1 1 52 52 ASP HB2 H 1 2.37 0.015 . 1 . . . . . . . . 4038 1 583 . 1 1 52 52 ASP HB3 H 1 2.65 0.015 . 1 . . . . . . . . 4038 1 584 . 1 1 52 52 ASP N N 15 125.55 0.2 . 1 . . . . . . . . 4038 1 585 . 1 1 53 53 PRO CA C 13 64.23 0.15 . 1 . . . . . . . . 4038 1 586 . 1 1 53 53 PRO CB C 13 31.48 0.15 . 1 . . . . . . . . 4038 1 587 . 1 1 53 53 PRO CD C 13 50.83 0.15 . 1 . . . . . . . . 4038 1 588 . 1 1 53 53 PRO CG C 13 27.31 0.15 . 1 . . . . . . . . 4038 1 589 . 1 1 53 53 PRO HA H 1 4.15 0.015 . 1 . . . . . . . . 4038 1 590 . 1 1 53 53 PRO HB2 H 1 1.89 0.015 . 1 . . . . . . . . 4038 1 591 . 1 1 53 53 PRO HB3 H 1 2.28 0.015 . 1 . . . . . . . . 4038 1 592 . 1 1 53 53 PRO HD2 H 1 3.71 0.015 . 2 . . . . . . . . 4038 1 593 . 1 1 53 53 PRO HD3 H 1 3.78 0.015 . 2 . . . . . . . . 4038 1 594 . 1 1 53 53 PRO HG2 H 1 1.91 0.015 . 2 . . . . . . . . 4038 1 595 . 1 1 53 53 PRO HG3 H 1 1.96 0.015 . 2 . . . . . . . . 4038 1 596 . 1 1 54 54 GLY C C 13 177.38 0.15 . 1 . . . . . . . . 4038 1 597 . 1 1 54 54 GLY CA C 13 45.79 0.15 . 1 . . . . . . . . 4038 1 598 . 1 1 54 54 GLY H H 1 9.45 0.015 . 1 . . . . . . . . 4038 1 599 . 1 1 54 54 GLY HA2 H 1 3.84 0.015 . 1 . . . . . . . . 4038 1 600 . 1 1 54 54 GLY HA3 H 1 3.48 0.015 . 1 . . . . . . . . 4038 1 601 . 1 1 54 54 GLY N N 15 106.15 0.2 . 1 . . . . . . . . 4038 1 602 . 1 1 55 55 VAL C C 13 176.87 0.15 . 1 . . . . . . . . 4038 1 603 . 1 1 55 55 VAL CA C 13 65.81 0.15 . 1 . . . . . . . . 4038 1 604 . 1 1 55 55 VAL CB C 13 30.42 0.15 . 1 . . . . . . . . 4038 1 605 . 1 1 55 55 VAL CG1 C 13 21.8 0.15 . 1 . . . . . . . . 4038 1 606 . 1 1 55 55 VAL CG2 C 13 22.59 0.15 . 1 . . . . . . . . 4038 1 607 . 1 1 55 55 VAL H H 1 7.28 0.015 . 1 . . . . . . . . 4038 1 608 . 1 1 55 55 VAL HA H 1 2.48 0.015 . 1 . . . . . . . . 4038 1 609 . 1 1 55 55 VAL HB H 1 1.63 0.015 . 1 . . . . . . . . 4038 1 610 . 1 1 55 55 VAL HG11 H 1 0.36 0.015 . 1 . . . . . . . . 4038 1 611 . 1 1 55 55 VAL HG12 H 1 0.36 0.015 . 1 . . . . . . . . 4038 1 612 . 1 1 55 55 VAL HG13 H 1 0.36 0.015 . 1 . . . . . . . . 4038 1 613 . 1 1 55 55 VAL HG21 H 1 0.07 0.015 . 1 . . . . . . . . 4038 1 614 . 1 1 55 55 VAL HG22 H 1 0.07 0.015 . 1 . . . . . . . . 4038 1 615 . 1 1 55 55 VAL HG23 H 1 0.07 0.015 . 1 . . . . . . . . 4038 1 616 . 1 1 55 55 VAL N N 15 122.41 0.2 . 1 . . . . . . . . 4038 1 617 . 1 1 56 56 ALA C C 13 179.72 0.15 . 1 . . . . . . . . 4038 1 618 . 1 1 56 56 ALA CA C 13 55.18 0.15 . 1 . . . . . . . . 4038 1 619 . 1 1 56 56 ALA CB C 13 18.13 0.15 . 1 . . . . . . . . 4038 1 620 . 1 1 56 56 ALA H H 1 7.46 0.015 . 1 . . . . . . . . 4038 1 621 . 1 1 56 56 ALA HA H 1 3.41 0.015 . 1 . . . . . . . . 4038 1 622 . 1 1 56 56 ALA HB1 H 1 1.23 0.015 . 1 . . . . . . . . 4038 1 623 . 1 1 56 56 ALA HB2 H 1 1.23 0.015 . 1 . . . . . . . . 4038 1 624 . 1 1 56 56 ALA HB3 H 1 1.23 0.015 . 1 . . . . . . . . 4038 1 625 . 1 1 56 56 ALA N N 15 120.00 0.2 . 1 . . . . . . . . 4038 1 626 . 1 1 57 57 ASP C C 13 177.54 0.15 . 1 . . . . . . . . 4038 1 627 . 1 1 57 57 ASP CA C 13 56.85 0.15 . 1 . . . . . . . . 4038 1 628 . 1 1 57 57 ASP CB C 13 40.75 0.15 . 1 . . . . . . . . 4038 1 629 . 1 1 57 57 ASP H H 1 7.17 0.015 . 1 . . . . . . . . 4038 1 630 . 1 1 57 57 ASP HA H 1 4.12 0.015 . 1 . . . . . . . . 4038 1 631 . 1 1 57 57 ASP HB2 H 1 2.47 0.015 . 1 . . . . . . . . 4038 1 632 . 1 1 57 57 ASP HB3 H 1 2.47 0.015 . 1 . . . . . . . . 4038 1 633 . 1 1 57 57 ASP N N 15 117.83 0.2 . 1 . . . . . . . . 4038 1 634 . 1 1 58 58 LEU C C 13 177.5 0.15 . 1 . . . . . . . . 4038 1 635 . 1 1 58 58 LEU CA C 13 56.78 0.15 . 1 . . . . . . . . 4038 1 636 . 1 1 58 58 LEU CB C 13 39.25 0.15 . 1 . . . . . . . . 4038 1 637 . 1 1 58 58 LEU CG C 13 24.14 0.15 . 1 . . . . . . . . 4038 1 638 . 1 1 58 58 LEU CD1 C 13 24.28 0.15 . 1 . . . . . . . . 4038 1 639 . 1 1 58 58 LEU CD2 C 13 21.97 0.15 . 1 . . . . . . . . 4038 1 640 . 1 1 58 58 LEU H H 1 7.43 0.015 . 1 . . . . . . . . 4038 1 641 . 1 1 58 58 LEU HA H 1 3.26 0.015 . 1 . . . . . . . . 4038 1 642 . 1 1 58 58 LEU HG H 1 -0.67 0.015 . 1 . . . . . . . . 4038 1 643 . 1 1 58 58 LEU HB2 H 1 0.28 0.015 . 1 . . . . . . . . 4038 1 644 . 1 1 58 58 LEU HB3 H 1 0.68 0.015 . 1 . . . . . . . . 4038 1 645 . 1 1 58 58 LEU HD11 H 1 -0.95 0.015 . 1 . . . . . . . . 4038 1 646 . 1 1 58 58 LEU HD12 H 1 -0.95 0.015 . 1 . . . . . . . . 4038 1 647 . 1 1 58 58 LEU HD13 H 1 -0.95 0.015 . 1 . . . . . . . . 4038 1 648 . 1 1 58 58 LEU HD21 H 1 -1.2 0.015 . 1 . . . . . . . . 4038 1 649 . 1 1 58 58 LEU HD22 H 1 -1.2 0.015 . 1 . . . . . . . . 4038 1 650 . 1 1 58 58 LEU HD23 H 1 -1.2 0.015 . 1 . . . . . . . . 4038 1 651 . 1 1 58 58 LEU N N 15 119.99 0.2 . 1 . . . . . . . . 4038 1 652 . 1 1 59 59 GLY C C 13 175.22 0.15 . 1 . . . . . . . . 4038 1 653 . 1 1 59 59 GLY CA C 13 46.72 0.15 . 1 . . . . . . . . 4038 1 654 . 1 1 59 59 GLY H H 1 7.62 0.015 . 1 . . . . . . . . 4038 1 655 . 1 1 59 59 GLY HA2 H 1 2.54 0.015 . 1 . . . . . . . . 4038 1 656 . 1 1 59 59 GLY HA3 H 1 2.36 0.015 . 1 . . . . . . . . 4038 1 657 . 1 1 59 59 GLY N N 15 103.76 0.2 . 1 . . . . . . . . 4038 1 658 . 1 1 60 60 ALA C C 13 180.14 0.15 . 1 . . . . . . . . 4038 1 659 . 1 1 60 60 ALA CA C 13 55.08 0.15 . 1 . . . . . . . . 4038 1 660 . 1 1 60 60 ALA CB C 13 17.76 0.15 . 1 . . . . . . . . 4038 1 661 . 1 1 60 60 ALA H H 1 7.36 0.015 . 1 . . . . . . . . 4038 1 662 . 1 1 60 60 ALA HA H 1 3.99 0.015 . 1 . . . . . . . . 4038 1 663 . 1 1 60 60 ALA HB1 H 1 1.44 0.015 . 1 . . . . . . . . 4038 1 664 . 1 1 60 60 ALA HB2 H 1 1.44 0.015 . 1 . . . . . . . . 4038 1 665 . 1 1 60 60 ALA HB3 H 1 1.44 0.015 . 1 . . . . . . . . 4038 1 666 . 1 1 60 60 ALA N N 15 121.64 0.2 . 1 . . . . . . . . 4038 1 667 . 1 1 61 61 LYS C C 13 180.06 0.15 . 1 . . . . . . . . 4038 1 668 . 1 1 61 61 LYS CA C 13 59.69 0.15 . 1 . . . . . . . . 4038 1 669 . 1 1 61 61 LYS CB C 13 31.99 0.15 . 1 . . . . . . . . 4038 1 670 . 1 1 61 61 LYS CD C 13 29.31 0.15 . 1 . . . . . . . . 4038 1 671 . 1 1 61 61 LYS CE C 13 41.97 0.15 . 1 . . . . . . . . 4038 1 672 . 1 1 61 61 LYS CG C 13 25.82 0.15 . 1 . . . . . . . . 4038 1 673 . 1 1 61 61 LYS H H 1 7.44 0.015 . 1 . . . . . . . . 4038 1 674 . 1 1 61 61 LYS HA H 1 4.05 0.015 . 1 . . . . . . . . 4038 1 675 . 1 1 61 61 LYS HB2 H 1 1.83 0.015 . 2 . . . . . . . . 4038 1 676 . 1 1 61 61 LYS HB3 H 1 1.94 0.015 . 2 . . . . . . . . 4038 1 677 . 1 1 61 61 LYS HD2 H 1 1.55 0.015 . 2 . . . . . . . . 4038 1 678 . 1 1 61 61 LYS HD3 H 1 1.63 0.015 . 2 . . . . . . . . 4038 1 679 . 1 1 61 61 LYS HE2 H 1 2.83 0.015 . 1 . . . . . . . . 4038 1 680 . 1 1 61 61 LYS HE3 H 1 2.83 0.015 . 1 . . . . . . . . 4038 1 681 . 1 1 61 61 LYS HG2 H 1 1.34 0.015 . 2 . . . . . . . . 4038 1 682 . 1 1 61 61 LYS HG3 H 1 1.55 0.015 . 2 . . . . . . . . 4038 1 683 . 1 1 61 61 LYS N N 15 120.39 0.2 . 1 . . . . . . . . 4038 1 684 . 1 1 62 62 VAL C C 13 177.37 0.15 . 1 . . . . . . . . 4038 1 685 . 1 1 62 62 VAL CA C 13 66.09 0.15 . 1 . . . . . . . . 4038 1 686 . 1 1 62 62 VAL CB C 13 30.35 0.15 . 1 . . . . . . . . 4038 1 687 . 1 1 62 62 VAL CG1 C 13 19.01 0.15 . 1 . . . . . . . . 4038 1 688 . 1 1 62 62 VAL CG2 C 13 20.93 0.15 . 1 . . . . . . . . 4038 1 689 . 1 1 62 62 VAL H H 1 7.68 0.015 . 1 . . . . . . . . 4038 1 690 . 1 1 62 62 VAL HA H 1 3.32 0.015 . 1 . . . . . . . . 4038 1 691 . 1 1 62 62 VAL HB H 1 1.02 0.015 . 1 . . . . . . . . 4038 1 692 . 1 1 62 62 VAL HG11 H 1 0.29 0.015 . 1 . . . . . . . . 4038 1 693 . 1 1 62 62 VAL HG12 H 1 0.29 0.015 . 1 . . . . . . . . 4038 1 694 . 1 1 62 62 VAL HG13 H 1 0.29 0.015 . 1 . . . . . . . . 4038 1 695 . 1 1 62 62 VAL HG21 H 1 -2.33 0.015 . 1 . . . . . . . . 4038 1 696 . 1 1 62 62 VAL HG22 H 1 -2.33 0.015 . 1 . . . . . . . . 4038 1 697 . 1 1 62 62 VAL HG23 H 1 -2.33 0.015 . 1 . . . . . . . . 4038 1 698 . 1 1 62 62 VAL N N 15 120.85 0.2 . 1 . . . . . . . . 4038 1 699 . 1 1 63 63 LEU C C 13 178.74 0.15 . 1 . . . . . . . . 4038 1 700 . 1 1 63 63 LEU CA C 13 55.2 0.15 . 1 . . . . . . . . 4038 1 701 . 1 1 63 63 LEU CB C 13 37.91 0.15 . 1 . . . . . . . . 4038 1 702 . 1 1 63 63 LEU CG C 13 27.63 0.15 . 1 . . . . . . . . 4038 1 703 . 1 1 63 63 LEU CD1 C 13 21.36 0.15 . 1 . . . . . . . . 4038 1 704 . 1 1 63 63 LEU CD2 C 13 23.68 0.15 . 1 . . . . . . . . 4038 1 705 . 1 1 63 63 LEU H H 1 7.32 0.015 . 1 . . . . . . . . 4038 1 706 . 1 1 63 63 LEU HA H 1 4.02 0.015 . 1 . . . . . . . . 4038 1 707 . 1 1 63 63 LEU HG H 1 2.18 0.015 . 1 . . . . . . . . 4038 1 708 . 1 1 63 63 LEU HB2 H 1 1.86 0.015 . 2 . . . . . . . . 4038 1 709 . 1 1 63 63 LEU HB3 H 1 2.15 0.015 . 2 . . . . . . . . 4038 1 710 . 1 1 63 63 LEU HD11 H 1 0.57 0.015 . 2 . . . . . . . . 4038 1 711 . 1 1 63 63 LEU HD12 H 1 0.57 0.015 . 2 . . . . . . . . 4038 1 712 . 1 1 63 63 LEU HD13 H 1 0.57 0.015 . 2 . . . . . . . . 4038 1 713 . 1 1 63 63 LEU HD21 H 1 0.93 0.015 . 2 . . . . . . . . 4038 1 714 . 1 1 63 63 LEU HD22 H 1 0.93 0.015 . 2 . . . . . . . . 4038 1 715 . 1 1 63 63 LEU HD23 H 1 0.93 0.015 . 2 . . . . . . . . 4038 1 716 . 1 1 63 63 LEU N N 15 122.56 0.2 . 1 . . . . . . . . 4038 1 717 . 1 1 64 64 ALA C C 13 180.79 0.15 . 1 . . . . . . . . 4038 1 718 . 1 1 64 64 ALA CA C 13 55.14 0.15 . 1 . . . . . . . . 4038 1 719 . 1 1 64 64 ALA CB C 13 17.74 0.15 . 1 . . . . . . . . 4038 1 720 . 1 1 64 64 ALA H H 1 8.16 0.015 . 1 . . . . . . . . 4038 1 721 . 1 1 64 64 ALA HA H 1 4.37 0.015 . 1 . . . . . . . . 4038 1 722 . 1 1 64 64 ALA HB1 H 1 1.64 0.015 . 1 . . . . . . . . 4038 1 723 . 1 1 64 64 ALA HB2 H 1 1.64 0.015 . 1 . . . . . . . . 4038 1 724 . 1 1 64 64 ALA HB3 H 1 1.64 0.015 . 1 . . . . . . . . 4038 1 725 . 1 1 64 64 ALA N N 15 120.19 0.2 . 1 . . . . . . . . 4038 1 726 . 1 1 65 65 GLN C C 13 178.8 0.15 . 1 . . . . . . . . 4038 1 727 . 1 1 65 65 GLN CA C 13 58.11 0.15 . 1 . . . . . . . . 4038 1 728 . 1 1 65 65 GLN CB C 13 28.85 0.15 . 1 . . . . . . . . 4038 1 729 . 1 1 65 65 GLN CG C 13 33.97 0.15 . 1 . . . . . . . . 4038 1 730 . 1 1 65 65 GLN H H 1 8.08 0.015 . 1 . . . . . . . . 4038 1 731 . 1 1 65 65 GLN HA H 1 4.35 0.015 . 1 . . . . . . . . 4038 1 732 . 1 1 65 65 GLN HB2 H 1 3.04 0.015 . 1 . . . . . . . . 4038 1 733 . 1 1 65 65 GLN HB3 H 1 3.04 0.015 . 1 . . . . . . . . 4038 1 734 . 1 1 65 65 GLN HG2 H 1 2.82 0.015 . 2 . . . . . . . . 4038 1 735 . 1 1 65 65 GLN HG3 H 1 3.01 0.015 . 2 . . . . . . . . 4038 1 736 . 1 1 65 65 GLN HE21 H 1 6.7 0.015 . 1 . . . . . . . . 4038 1 737 . 1 1 65 65 GLN HE22 H 1 7.91 0.015 . 1 . . . . . . . . 4038 1 738 . 1 1 65 65 GLN N N 15 119.52 0.2 . 1 . . . . . . . . 4038 1 739 . 1 1 65 65 GLN NE2 N 15 112.93 0.2 . 1 . . . . . . . . 4038 1 740 . 1 1 66 66 ILE C C 13 176.75 0.15 . 1 . . . . . . . . 4038 1 741 . 1 1 66 66 ILE CA C 13 65.44 0.15 . 1 . . . . . . . . 4038 1 742 . 1 1 66 66 ILE CB C 13 36.39 0.15 . 1 . . . . . . . . 4038 1 743 . 1 1 66 66 ILE CD1 C 13 13.29 0.15 . 1 . . . . . . . . 4038 1 744 . 1 1 66 66 ILE CG1 C 13 30.22 0.15 . 1 . . . . . . . . 4038 1 745 . 1 1 66 66 ILE CG2 C 13 17.08 0.15 . 1 . . . . . . . . 4038 1 746 . 1 1 66 66 ILE H H 1 8.87 0.015 . 1 . . . . . . . . 4038 1 747 . 1 1 66 66 ILE HA H 1 3.82 0.015 . 1 . . . . . . . . 4038 1 748 . 1 1 66 66 ILE HB H 1 2.33 0.015 . 1 . . . . . . . . 4038 1 749 . 1 1 66 66 ILE HD11 H 1 1.09 0.015 . 1 . . . . . . . . 4038 1 750 . 1 1 66 66 ILE HD12 H 1 1.09 0.015 . 1 . . . . . . . . 4038 1 751 . 1 1 66 66 ILE HD13 H 1 1.09 0.015 . 1 . . . . . . . . 4038 1 752 . 1 1 66 66 ILE HG12 H 1 1.39 0.015 . 2 . . . . . . . . 4038 1 753 . 1 1 66 66 ILE HG13 H 1 2.3 0.015 . 2 . . . . . . . . 4038 1 754 . 1 1 66 66 ILE HG21 H 1 0.88 0.015 . 1 . . . . . . . . 4038 1 755 . 1 1 66 66 ILE HG22 H 1 0.88 0.015 . 1 . . . . . . . . 4038 1 756 . 1 1 66 66 ILE HG23 H 1 0.88 0.015 . 1 . . . . . . . . 4038 1 757 . 1 1 66 66 ILE N N 15 122.61 0.2 . 1 . . . . . . . . 4038 1 758 . 1 1 67 67 GLY C C 13 176.72 0.15 . 1 . . . . . . . . 4038 1 759 . 1 1 67 67 GLY CA C 13 48.02 0.15 . 1 . . . . . . . . 4038 1 760 . 1 1 67 67 GLY H H 1 8.35 0.015 . 1 . . . . . . . . 4038 1 761 . 1 1 67 67 GLY HA2 H 1 2.37 0.015 . 1 . . . . . . . . 4038 1 762 . 1 1 67 67 GLY HA3 H 1 3.7 0.015 . 1 . . . . . . . . 4038 1 763 . 1 1 67 67 GLY N N 15 108.14 0.2 . 1 . . . . . . . . 4038 1 764 . 1 1 68 68 VAL C C 13 178.95 0.15 . 1 . . . . . . . . 4038 1 765 . 1 1 68 68 VAL CA C 13 65.85 0.15 . 1 . . . . . . . . 4038 1 766 . 1 1 68 68 VAL CB C 13 31.15 0.15 . 1 . . . . . . . . 4038 1 767 . 1 1 68 68 VAL CG1 C 13 21.41 0.15 . 1 . . . . . . . . 4038 1 768 . 1 1 68 68 VAL CG2 C 13 21.41 0.15 . 1 . . . . . . . . 4038 1 769 . 1 1 68 68 VAL H H 1 7.71 0.015 . 1 . . . . . . . . 4038 1 770 . 1 1 68 68 VAL HA H 1 3.39 0.015 . 1 . . . . . . . . 4038 1 771 . 1 1 68 68 VAL HB H 1 2.25 0.015 . 1 . . . . . . . . 4038 1 772 . 1 1 68 68 VAL HG11 H 1 0.83 0.015 . 1 . . . . . . . . 4038 1 773 . 1 1 68 68 VAL HG12 H 1 0.83 0.015 . 1 . . . . . . . . 4038 1 774 . 1 1 68 68 VAL HG13 H 1 0.83 0.015 . 1 . . . . . . . . 4038 1 775 . 1 1 68 68 VAL HG21 H 1 1.19 0.015 . 1 . . . . . . . . 4038 1 776 . 1 1 68 68 VAL HG22 H 1 1.19 0.015 . 1 . . . . . . . . 4038 1 777 . 1 1 68 68 VAL HG23 H 1 1.19 0.015 . 1 . . . . . . . . 4038 1 778 . 1 1 68 68 VAL N N 15 123.84 0.2 . 1 . . . . . . . . 4038 1 779 . 1 1 69 69 ALA C C 13 180.26 0.15 . 1 . . . . . . . . 4038 1 780 . 1 1 69 69 ALA CA C 13 56.14 0.15 . 1 . . . . . . . . 4038 1 781 . 1 1 69 69 ALA CB C 13 17.75 0.15 . 1 . . . . . . . . 4038 1 782 . 1 1 69 69 ALA H H 1 8.38 0.015 . 1 . . . . . . . . 4038 1 783 . 1 1 69 69 ALA HA H 1 4.05 0.015 . 1 . . . . . . . . 4038 1 784 . 1 1 69 69 ALA HB1 H 1 1.62 0.015 . 1 . . . . . . . . 4038 1 785 . 1 1 69 69 ALA HB2 H 1 1.62 0.015 . 1 . . . . . . . . 4038 1 786 . 1 1 69 69 ALA HB3 H 1 1.62 0.015 . 1 . . . . . . . . 4038 1 787 . 1 1 69 69 ALA N N 15 124.7 0.2 . 1 . . . . . . . . 4038 1 788 . 1 1 70 70 VAL C C 13 179.2 0.15 . 1 . . . . . . . . 4038 1 789 . 1 1 70 70 VAL CA C 13 65.63 0.15 . 1 . . . . . . . . 4038 1 790 . 1 1 70 70 VAL CB C 13 30.67 0.15 . 1 . . . . . . . . 4038 1 791 . 1 1 70 70 VAL CG1 C 13 20.88 0.15 . 1 . . . . . . . . 4038 1 792 . 1 1 70 70 VAL CG2 C 13 22.91 0.15 . 1 . . . . . . . . 4038 1 793 . 1 1 70 70 VAL H H 1 8.82 0.015 . 1 . . . . . . . . 4038 1 794 . 1 1 70 70 VAL HA H 1 3.32 0.015 . 1 . . . . . . . . 4038 1 795 . 1 1 70 70 VAL HB H 1 1.61 0.015 . 1 . . . . . . . . 4038 1 796 . 1 1 70 70 VAL HG11 H 1 0.69 0.015 . 1 . . . . . . . . 4038 1 797 . 1 1 70 70 VAL HG12 H 1 0.69 0.015 . 1 . . . . . . . . 4038 1 798 . 1 1 70 70 VAL HG13 H 1 0.69 0.015 . 1 . . . . . . . . 4038 1 799 . 1 1 70 70 VAL HG21 H 1 0.61 0.015 . 1 . . . . . . . . 4038 1 800 . 1 1 70 70 VAL HG22 H 1 0.61 0.015 . 1 . . . . . . . . 4038 1 801 . 1 1 70 70 VAL HG23 H 1 0.61 0.015 . 1 . . . . . . . . 4038 1 802 . 1 1 70 70 VAL N N 15 116.13 0.2 . 1 . . . . . . . . 4038 1 803 . 1 1 71 71 SER C C 13 174.81 0.15 . 1 . . . . . . . . 4038 1 804 . 1 1 71 71 SER CA C 13 60.93 0.15 . 1 . . . . . . . . 4038 1 805 . 1 1 71 71 SER CB C 13 62.43 0.15 . 1 . . . . . . . . 4038 1 806 . 1 1 71 71 SER H H 1 7.69 0.015 . 1 . . . . . . . . 4038 1 807 . 1 1 71 71 SER HA H 1 4.23 0.015 . 1 . . . . . . . . 4038 1 808 . 1 1 71 71 SER HB2 H 1 3.86 0.015 . 1 . . . . . . . . 4038 1 809 . 1 1 71 71 SER HB3 H 1 3.86 0.015 . 1 . . . . . . . . 4038 1 810 . 1 1 71 71 SER N N 15 117.27 0.2 . 1 . . . . . . . . 4038 1 811 . 1 1 72 72 HIS C C 13 175.28 0.15 . 1 . . . . . . . . 4038 1 812 . 1 1 72 72 HIS CA C 13 53.46 0.15 . 1 . . . . . . . . 4038 1 813 . 1 1 72 72 HIS CB C 13 29.25 0.15 . 1 . . . . . . . . 4038 1 814 . 1 1 72 72 HIS CD2 C 13 118.24 0.15 . 1 . . . . . . . . 4038 1 815 . 1 1 72 72 HIS H H 1 7.58 0.015 . 1 . . . . . . . . 4038 1 816 . 1 1 72 72 HIS HA H 1 5.19 0.015 . 1 . . . . . . . . 4038 1 817 . 1 1 72 72 HIS HB2 H 1 2.87 0.015 . 1 . . . . . . . . 4038 1 818 . 1 1 72 72 HIS HB3 H 1 3.47 0.015 . 1 . . . . . . . . 4038 1 819 . 1 1 72 72 HIS HD2 H 1 7.08 0.015 . 1 . . . . . . . . 4038 1 820 . 1 1 72 72 HIS N N 15 119.72 0.2 . 1 . . . . . . . . 4038 1 821 . 1 1 72 72 HIS ND1 N 15 191.89 0.2 . 1 . . . . . . . . 4038 1 822 . 1 1 72 72 HIS NE2 N 15 171.62 0.2 . 1 . . . . . . . . 4038 1 823 . 1 1 73 73 LEU C C 13 177.42 0.15 . 1 . . . . . . . . 4038 1 824 . 1 1 73 73 LEU CA C 13 57.73 0.15 . 1 . . . . . . . . 4038 1 825 . 1 1 73 73 LEU CB C 13 41.83 0.15 . 1 . . . . . . . . 4038 1 826 . 1 1 73 73 LEU CG C 13 25.95 0.15 . 1 . . . . . . . . 4038 1 827 . 1 1 73 73 LEU CD1 C 13 23.21 0.15 . 1 . . . . . . . . 4038 1 828 . 1 1 73 73 LEU CD2 C 13 23.21 0.15 . 1 . . . . . . . . 4038 1 829 . 1 1 73 73 LEU H H 1 7.44 0.015 . 1 . . . . . . . . 4038 1 830 . 1 1 73 73 LEU HA H 1 3.93 0.015 . 1 . . . . . . . . 4038 1 831 . 1 1 73 73 LEU HG H 1 2.17 0.015 . 1 . . . . . . . . 4038 1 832 . 1 1 73 73 LEU HB2 H 1 1.36 0.015 . 2 . . . . . . . . 4038 1 833 . 1 1 73 73 LEU HB3 H 1 1.81 0.015 . 2 . . . . . . . . 4038 1 834 . 1 1 73 73 LEU HD11 H 1 0.75 0.015 . 2 . . . . . . . . 4038 1 835 . 1 1 73 73 LEU HD12 H 1 0.75 0.015 . 2 . . . . . . . . 4038 1 836 . 1 1 73 73 LEU HD13 H 1 0.75 0.015 . 2 . . . . . . . . 4038 1 837 . 1 1 73 73 LEU HD21 H 1 0.77 0.015 . 2 . . . . . . . . 4038 1 838 . 1 1 73 73 LEU HD22 H 1 0.77 0.015 . 2 . . . . . . . . 4038 1 839 . 1 1 73 73 LEU HD23 H 1 0.77 0.015 . 2 . . . . . . . . 4038 1 840 . 1 1 73 73 LEU N N 15 120.00 0.2 . 1 . . . . . . . . 4038 1 841 . 1 1 74 74 GLY C C 13 173.09 0.15 . 1 . . . . . . . . 4038 1 842 . 1 1 74 74 GLY CA C 13 44.89 0.15 . 1 . . . . . . . . 4038 1 843 . 1 1 74 74 GLY H H 1 8.61 0.015 . 1 . . . . . . . . 4038 1 844 . 1 1 74 74 GLY HA2 H 1 3.67 0.015 . 1 . . . . . . . . 4038 1 845 . 1 1 74 74 GLY HA3 H 1 3.92 0.015 . 1 . . . . . . . . 4038 1 846 . 1 1 74 74 GLY N N 15 104.73 0.2 . 1 . . . . . . . . 4038 1 847 . 1 1 75 75 ASP C C 13 174.36 0.15 . 1 . . . . . . . . 4038 1 848 . 1 1 75 75 ASP CA C 13 52.15 0.15 . 1 . . . . . . . . 4038 1 849 . 1 1 75 75 ASP CB C 13 42.2 0.15 . 1 . . . . . . . . 4038 1 850 . 1 1 75 75 ASP H H 1 7.77 0.015 . 1 . . . . . . . . 4038 1 851 . 1 1 75 75 ASP HA H 1 4.79 0.015 . 1 . . . . . . . . 4038 1 852 . 1 1 75 75 ASP HB2 H 1 2.36 0.015 . 2 . . . . . . . . 4038 1 853 . 1 1 75 75 ASP HB3 H 1 2.83 0.015 . 2 . . . . . . . . 4038 1 854 . 1 1 75 75 ASP N N 15 121.96 0.2 . 1 . . . . . . . . 4038 1 855 . 1 1 76 76 GLU C C 13 177.68 0.15 . 1 . . . . . . . . 4038 1 856 . 1 1 76 76 GLU CA C 13 59.95 0.15 . 1 . . . . . . . . 4038 1 857 . 1 1 76 76 GLU CB C 13 29.01 0.15 . 1 . . . . . . . . 4038 1 858 . 1 1 76 76 GLU CG C 13 35.48 0.15 . 1 . . . . . . . . 4038 1 859 . 1 1 76 76 GLU H H 1 8.61 0.015 . 1 . . . . . . . . 4038 1 860 . 1 1 76 76 GLU HA H 1 3.9 0.015 . 1 . . . . . . . . 4038 1 861 . 1 1 76 76 GLU HB2 H 1 1.99 0.015 . 2 . . . . . . . . 4038 1 862 . 1 1 76 76 GLU HB3 H 1 2.1 0.015 . 2 . . . . . . . . 4038 1 863 . 1 1 76 76 GLU HG2 H 1 2.54 0.015 . 1 . . . . . . . . 4038 1 864 . 1 1 76 76 GLU HG3 H 1 2.54 0.015 . 1 . . . . . . . . 4038 1 865 . 1 1 76 76 GLU N N 15 123.4 0.2 . 1 . . . . . . . . 4038 1 866 . 1 1 77 77 GLY C C 13 176.84 0.15 . 1 . . . . . . . . 4038 1 867 . 1 1 77 77 GLY CA C 13 46.76 0.15 . 1 . . . . . . . . 4038 1 868 . 1 1 77 77 GLY H H 1 8.7 0.015 . 1 . . . . . . . . 4038 1 869 . 1 1 77 77 GLY HA2 H 1 1.67 0.015 . 1 . . . . . . . . 4038 1 870 . 1 1 77 77 GLY HA3 H 1 4.00 0.015 . 1 . . . . . . . . 4038 1 871 . 1 1 77 77 GLY N N 15 105.2 0.2 . 1 . . . . . . . . 4038 1 872 . 1 1 78 78 LYS C C 13 178.06 0.15 . 1 . . . . . . . . 4038 1 873 . 1 1 78 78 LYS CA C 13 57.7 0.15 . 1 . . . . . . . . 4038 1 874 . 1 1 78 78 LYS CB C 13 32.04 0.15 . 1 . . . . . . . . 4038 1 875 . 1 1 78 78 LYS CD C 13 28.83 0.15 . 1 . . . . . . . . 4038 1 876 . 1 1 78 78 LYS CE C 13 41.17 0.15 . 1 . . . . . . . . 4038 1 877 . 1 1 78 78 LYS CG C 13 24.2 0.15 . 1 . . . . . . . . 4038 1 878 . 1 1 78 78 LYS H H 1 7.55 0.015 . 1 . . . . . . . . 4038 1 879 . 1 1 78 78 LYS HA H 1 4.00 0.015 . 1 . . . . . . . . 4038 1 880 . 1 1 78 78 LYS HB2 H 1 1.67 0.015 . 1 . . . . . . . . 4038 1 881 . 1 1 78 78 LYS HB3 H 1 1.67 0.015 . 1 . . . . . . . . 4038 1 882 . 1 1 78 78 LYS HD2 H 1 1.19 0.015 . 2 . . . . . . . . 4038 1 883 . 1 1 78 78 LYS HD3 H 1 1.3 0.015 . 2 . . . . . . . . 4038 1 884 . 1 1 78 78 LYS HE2 H 1 2.61 0.015 . 1 . . . . . . . . 4038 1 885 . 1 1 78 78 LYS HE3 H 1 2.61 0.015 . 1 . . . . . . . . 4038 1 886 . 1 1 78 78 LYS HG2 H 1 0.92 0.015 . 2 . . . . . . . . 4038 1 887 . 1 1 78 78 LYS HG3 H 1 1.19 0.015 . 2 . . . . . . . . 4038 1 888 . 1 1 78 78 LYS N N 15 123.83 0.2 . 1 . . . . . . . . 4038 1 889 . 1 1 79 79 MET C C 13 178.78 0.15 . 1 . . . . . . . . 4038 1 890 . 1 1 79 79 MET CA C 13 59.43 0.15 . 1 . . . . . . . . 4038 1 891 . 1 1 79 79 MET CB C 13 31.04 0.15 . 1 . . . . . . . . 4038 1 892 . 1 1 79 79 MET CE C 13 17.14 0.15 . 1 . . . . . . . . 4038 1 893 . 1 1 79 79 MET CG C 13 32.3 0.15 . 1 . . . . . . . . 4038 1 894 . 1 1 79 79 MET H H 1 7.93 0.015 . 1 . . . . . . . . 4038 1 895 . 1 1 79 79 MET HA H 1 4.29 0.015 . 1 . . . . . . . . 4038 1 896 . 1 1 79 79 MET HB2 H 1 2.11 0.015 . 2 . . . . . . . . 4038 1 897 . 1 1 79 79 MET HB3 H 1 2.26 0.015 . 2 . . . . . . . . 4038 1 898 . 1 1 79 79 MET HE1 H 1 1.85 0.015 . 1 . . . . . . . . 4038 1 899 . 1 1 79 79 MET HE2 H 1 1.85 0.015 . 1 . . . . . . . . 4038 1 900 . 1 1 79 79 MET HE3 H 1 1.85 0.015 . 1 . . . . . . . . 4038 1 901 . 1 1 79 79 MET HG2 H 1 2.46 0.015 . 2 . . . . . . . . 4038 1 902 . 1 1 79 79 MET HG3 H 1 2.68 0.015 . 2 . . . . . . . . 4038 1 903 . 1 1 79 79 MET N N 15 120.34 0.2 . 1 . . . . . . . . 4038 1 904 . 1 1 80 80 VAL C C 13 177.84 0.15 . 1 . . . . . . . . 4038 1 905 . 1 1 80 80 VAL CA C 13 66.34 0.15 . 1 . . . . . . . . 4038 1 906 . 1 1 80 80 VAL CB C 13 31.58 0.15 . 1 . . . . . . . . 4038 1 907 . 1 1 80 80 VAL CG1 C 13 23.19 0.15 . 1 . . . . . . . . 4038 1 908 . 1 1 80 80 VAL CG2 C 13 20.98 0.15 . 1 . . . . . . . . 4038 1 909 . 1 1 80 80 VAL H H 1 8.89 0.015 . 1 . . . . . . . . 4038 1 910 . 1 1 80 80 VAL HA H 1 3.32 0.015 . 1 . . . . . . . . 4038 1 911 . 1 1 80 80 VAL HB H 1 2.21 0.015 . 1 . . . . . . . . 4038 1 912 . 1 1 80 80 VAL HG11 H 1 0.83 0.015 . 1 . . . . . . . . 4038 1 913 . 1 1 80 80 VAL HG12 H 1 0.83 0.015 . 1 . . . . . . . . 4038 1 914 . 1 1 80 80 VAL HG13 H 1 0.83 0.015 . 1 . . . . . . . . 4038 1 915 . 1 1 80 80 VAL HG21 H 1 1.02 0.015 . 1 . . . . . . . . 4038 1 916 . 1 1 80 80 VAL HG22 H 1 1.02 0.015 . 1 . . . . . . . . 4038 1 917 . 1 1 80 80 VAL HG23 H 1 1.02 0.015 . 1 . . . . . . . . 4038 1 918 . 1 1 80 80 VAL N N 15 118.55 0.2 . 1 . . . . . . . . 4038 1 919 . 1 1 81 81 ALA C C 13 181.43 0.15 . 1 . . . . . . . . 4038 1 920 . 1 1 81 81 ALA CA C 13 55.42 0.15 . 1 . . . . . . . . 4038 1 921 . 1 1 81 81 ALA CB C 13 17.76 0.15 . 1 . . . . . . . . 4038 1 922 . 1 1 81 81 ALA H H 1 7.65 0.015 . 1 . . . . . . . . 4038 1 923 . 1 1 81 81 ALA HA H 1 3.96 0.015 . 1 . . . . . . . . 4038 1 924 . 1 1 81 81 ALA HB1 H 1 1.41 0.015 . 1 . . . . . . . . 4038 1 925 . 1 1 81 81 ALA HB2 H 1 1.41 0.015 . 1 . . . . . . . . 4038 1 926 . 1 1 81 81 ALA HB3 H 1 1.41 0.015 . 1 . . . . . . . . 4038 1 927 . 1 1 81 81 ALA N N 15 121.2 0.2 . 1 . . . . . . . . 4038 1 928 . 1 1 82 82 GLU C C 13 179.61 0.15 . 1 . . . . . . . . 4038 1 929 . 1 1 82 82 GLU CA C 13 58.31 0.15 . 1 . . . . . . . . 4038 1 930 . 1 1 82 82 GLU CB C 13 28.65 0.15 . 1 . . . . . . . . 4038 1 931 . 1 1 82 82 GLU CG C 13 34.84 0.15 . 1 . . . . . . . . 4038 1 932 . 1 1 82 82 GLU H H 1 8.14 0.015 . 1 . . . . . . . . 4038 1 933 . 1 1 82 82 GLU HA H 1 4.16 0.015 . 1 . . . . . . . . 4038 1 934 . 1 1 82 82 GLU HB2 H 1 1.95 0.015 . 2 . . . . . . . . 4038 1 935 . 1 1 82 82 GLU HB3 H 1 2.32 0.015 . 2 . . . . . . . . 4038 1 936 . 1 1 82 82 GLU HG2 H 1 2.2 0.015 . 2 . . . . . . . . 4038 1 937 . 1 1 82 82 GLU HG3 H 1 2.69 0.015 . 2 . . . . . . . . 4038 1 938 . 1 1 82 82 GLU N N 15 118.88 0.2 . 1 . . . . . . . . 4038 1 939 . 1 1 83 83 MET C C 13 179.22 0.15 . 1 . . . . . . . . 4038 1 940 . 1 1 83 83 MET CA C 13 55.2 0.15 . 1 . . . . . . . . 4038 1 941 . 1 1 83 83 MET CB C 13 29.39 0.15 . 1 . . . . . . . . 4038 1 942 . 1 1 83 83 MET CE C 13 14.87 0.15 . 1 . . . . . . . . 4038 1 943 . 1 1 83 83 MET CG C 13 31.2 0.15 . 1 . . . . . . . . 4038 1 944 . 1 1 83 83 MET H H 1 8.33 0.015 . 1 . . . . . . . . 4038 1 945 . 1 1 83 83 MET HA H 1 4.5 0.015 . 1 . . . . . . . . 4038 1 946 . 1 1 83 83 MET HB2 H 1 2.21 0.015 . 1 . . . . . . . . 4038 1 947 . 1 1 83 83 MET HB3 H 1 1.73 0.015 . 1 . . . . . . . . 4038 1 948 . 1 1 83 83 MET HE1 H 1 2.04 0.015 . 1 . . . . . . . . 4038 1 949 . 1 1 83 83 MET HE2 H 1 2.04 0.015 . 1 . . . . . . . . 4038 1 950 . 1 1 83 83 MET HE3 H 1 2.04 0.015 . 1 . . . . . . . . 4038 1 951 . 1 1 83 83 MET HG2 H 1 2.08 0.015 . 1 . . . . . . . . 4038 1 952 . 1 1 83 83 MET HG3 H 1 2.08 0.015 . 1 . . . . . . . . 4038 1 953 . 1 1 83 83 MET N N 15 119.2 0.2 . 1 . . . . . . . . 4038 1 954 . 1 1 84 84 LYS C C 13 178.78 0.15 . 1 . . . . . . . . 4038 1 955 . 1 1 84 84 LYS CA C 13 60.32 0.15 . 1 . . . . . . . . 4038 1 956 . 1 1 84 84 LYS CB C 13 32.07 0.15 . 1 . . . . . . . . 4038 1 957 . 1 1 84 84 LYS CD C 13 29.64 0.15 . 1 . . . . . . . . 4038 1 958 . 1 1 84 84 LYS CE C 13 41.68 0.15 . 1 . . . . . . . . 4038 1 959 . 1 1 84 84 LYS CG C 13 25.7 0.15 . 1 . . . . . . . . 4038 1 960 . 1 1 84 84 LYS H H 1 9.12 0.015 . 1 . . . . . . . . 4038 1 961 . 1 1 84 84 LYS HA H 1 3.83 0.015 . 1 . . . . . . . . 4038 1 962 . 1 1 84 84 LYS HB2 H 1 1.67 0.015 . 1 . . . . . . . . 4038 1 963 . 1 1 84 84 LYS HB3 H 1 1.67 0.015 . 1 . . . . . . . . 4038 1 964 . 1 1 84 84 LYS HD2 H 1 1.41 0.015 . 1 . . . . . . . . 4038 1 965 . 1 1 84 84 LYS HD3 H 1 1.41 0.015 . 1 . . . . . . . . 4038 1 966 . 1 1 84 84 LYS HE2 H 1 2.57 0.015 . 2 . . . . . . . . 4038 1 967 . 1 1 84 84 LYS HE3 H 1 2.68 0.015 . 2 . . . . . . . . 4038 1 968 . 1 1 84 84 LYS HG2 H 1 1.17 0.015 . 2 . . . . . . . . 4038 1 969 . 1 1 84 84 LYS HG3 H 1 1.22 0.015 . 2 . . . . . . . . 4038 1 970 . 1 1 84 84 LYS N N 15 124.28 0.2 . 1 . . . . . . . . 4038 1 971 . 1 1 85 85 ALA C C 13 180.63 0.15 . 1 . . . . . . . . 4038 1 972 . 1 1 85 85 ALA CA C 13 55.23 0.15 . 1 . . . . . . . . 4038 1 973 . 1 1 85 85 ALA CB C 13 16.97 0.15 . 1 . . . . . . . . 4038 1 974 . 1 1 85 85 ALA H H 1 7.21 0.015 . 1 . . . . . . . . 4038 1 975 . 1 1 85 85 ALA HA H 1 3.89 0.015 . 1 . . . . . . . . 4038 1 976 . 1 1 85 85 ALA HB1 H 1 1.38 0.015 . 1 . . . . . . . . 4038 1 977 . 1 1 85 85 ALA HB2 H 1 1.38 0.015 . 1 . . . . . . . . 4038 1 978 . 1 1 85 85 ALA HB3 H 1 1.38 0.015 . 1 . . . . . . . . 4038 1 979 . 1 1 85 85 ALA N N 15 120.15 0.2 . 1 . . . . . . . . 4038 1 980 . 1 1 86 86 VAL C C 13 179.67 0.15 . 1 . . . . . . . . 4038 1 981 . 1 1 86 86 VAL CA C 13 65.25 0.15 . 1 . . . . . . . . 4038 1 982 . 1 1 86 86 VAL CB C 13 30.94 0.15 . 1 . . . . . . . . 4038 1 983 . 1 1 86 86 VAL CG1 C 13 22.14 0.15 . 1 . . . . . . . . 4038 1 984 . 1 1 86 86 VAL CG2 C 13 22.39 0.15 . 1 . . . . . . . . 4038 1 985 . 1 1 86 86 VAL H H 1 7.24 0.015 . 1 . . . . . . . . 4038 1 986 . 1 1 86 86 VAL HA H 1 3.1 0.015 . 1 . . . . . . . . 4038 1 987 . 1 1 86 86 VAL HB H 1 2.08 0.015 . 1 . . . . . . . . 4038 1 988 . 1 1 86 86 VAL HG11 H 1 0.03 0.015 . 1 . . . . . . . . 4038 1 989 . 1 1 86 86 VAL HG12 H 1 0.03 0.015 . 1 . . . . . . . . 4038 1 990 . 1 1 86 86 VAL HG13 H 1 0.03 0.015 . 1 . . . . . . . . 4038 1 991 . 1 1 86 86 VAL HG21 H 1 1.17 0.015 . 1 . . . . . . . . 4038 1 992 . 1 1 86 86 VAL HG22 H 1 1.17 0.015 . 1 . . . . . . . . 4038 1 993 . 1 1 86 86 VAL HG23 H 1 1.17 0.015 . 1 . . . . . . . . 4038 1 994 . 1 1 86 86 VAL N N 15 118.98 0.2 . 1 . . . . . . . . 4038 1 995 . 1 1 87 87 GLY C C 13 174.74 0.15 . 1 . . . . . . . . 4038 1 996 . 1 1 87 87 GLY CA C 13 48.04 0.15 . 1 . . . . . . . . 4038 1 997 . 1 1 87 87 GLY H H 1 8.15 0.015 . 1 . . . . . . . . 4038 1 998 . 1 1 87 87 GLY HA2 H 1 4.19 0.015 . 1 . . . . . . . . 4038 1 999 . 1 1 87 87 GLY HA3 H 1 2.4 0.015 . 1 . . . . . . . . 4038 1 1000 . 1 1 87 87 GLY N N 15 112.39 0.2 . 1 . . . . . . . . 4038 1 1001 . 1 1 88 88 VAL C C 13 180.35 0.15 . 1 . . . . . . . . 4038 1 1002 . 1 1 88 88 VAL CA C 13 65.87 0.15 . 1 . . . . . . . . 4038 1 1003 . 1 1 88 88 VAL CB C 13 31.21 0.15 . 1 . . . . . . . . 4038 1 1004 . 1 1 88 88 VAL CG1 C 13 22.89 0.15 . 1 . . . . . . . . 4038 1 1005 . 1 1 88 88 VAL CG2 C 13 22.89 0.15 . 1 . . . . . . . . 4038 1 1006 . 1 1 88 88 VAL H H 1 8.09 0.015 . 1 . . . . . . . . 4038 1 1007 . 1 1 88 88 VAL HA H 1 2.94 0.015 . 1 . . . . . . . . 4038 1 1008 . 1 1 88 88 VAL HB H 1 1.85 0.015 . 1 . . . . . . . . 4038 1 1009 . 1 1 88 88 VAL HG11 H 1 0.57 0.015 . 1 . . . . . . . . 4038 1 1010 . 1 1 88 88 VAL HG12 H 1 0.57 0.015 . 1 . . . . . . . . 4038 1 1011 . 1 1 88 88 VAL HG13 H 1 0.57 0.015 . 1 . . . . . . . . 4038 1 1012 . 1 1 88 88 VAL HG21 H 1 0.74 0.015 . 1 . . . . . . . . 4038 1 1013 . 1 1 88 88 VAL HG22 H 1 0.74 0.015 . 1 . . . . . . . . 4038 1 1014 . 1 1 88 88 VAL HG23 H 1 0.74 0.015 . 1 . . . . . . . . 4038 1 1015 . 1 1 88 88 VAL N N 15 121.81 0.2 . 1 . . . . . . . . 4038 1 1016 . 1 1 89 89 ARG C C 13 177.42 0.15 . 1 . . . . . . . . 4038 1 1017 . 1 1 89 89 ARG CA C 13 60.03 0.15 . 1 . . . . . . . . 4038 1 1018 . 1 1 89 89 ARG CB C 13 29.22 0.15 . 1 . . . . . . . . 4038 1 1019 . 1 1 89 89 ARG CD C 13 43.8 0.15 . 1 . . . . . . . . 4038 1 1020 . 1 1 89 89 ARG CG C 13 29.23 0.15 . 1 . . . . . . . . 4038 1 1021 . 1 1 89 89 ARG H H 1 6.94 0.015 . 1 . . . . . . . . 4038 1 1022 . 1 1 89 89 ARG HA H 1 3.3 0.015 . 1 . . . . . . . . 4038 1 1023 . 1 1 89 89 ARG HE H 1 9.27 0.015 . 1 . . . . . . . . 4038 1 1024 . 1 1 89 89 ARG HB2 H 1 1.42 0.015 . 1 . . . . . . . . 4038 1 1025 . 1 1 89 89 ARG HB3 H 1 1.07 0.015 . 1 . . . . . . . . 4038 1 1026 . 1 1 89 89 ARG HD2 H 1 2.94 0.015 . 1 . . . . . . . . 4038 1 1027 . 1 1 89 89 ARG HD3 H 1 2.94 0.015 . 1 . . . . . . . . 4038 1 1028 . 1 1 89 89 ARG HG2 H 1 1.7 0.015 . 1 . . . . . . . . 4038 1 1029 . 1 1 89 89 ARG HG3 H 1 1.7 0.015 . 1 . . . . . . . . 4038 1 1030 . 1 1 89 89 ARG N N 15 118.54 0.2 . 1 . . . . . . . . 4038 1 1031 . 1 1 89 89 ARG NE N 15 84.39 0.2 . 1 . . . . . . . . 4038 1 1032 . 1 1 90 90 HIS C C 13 175.88 0.15 . 1 . . . . . . . . 4038 1 1033 . 1 1 90 90 HIS CA C 13 58.04 0.15 . 1 . . . . . . . . 4038 1 1034 . 1 1 90 90 HIS CB C 13 27.05 0.15 . 1 . . . . . . . . 4038 1 1035 . 1 1 90 90 HIS CD2 C 13 122.95 0.15 . 1 . . . . . . . . 4038 1 1036 . 1 1 90 90 HIS CE1 C 13 134.66 0.15 . 1 . . . . . . . . 4038 1 1037 . 1 1 90 90 HIS H H 1 6.46 0.015 . 1 . . . . . . . . 4038 1 1038 . 1 1 90 90 HIS HA H 1 2.19 0.015 . 1 . . . . . . . . 4038 1 1039 . 1 1 90 90 HIS HB2 H 1 1.97 0.015 . 1 . . . . . . . . 4038 1 1040 . 1 1 90 90 HIS HB3 H 1 1.52 0.015 . 1 . . . . . . . . 4038 1 1041 . 1 1 90 90 HIS HD1 H 1 8.92 0.015 . 1 . . . . . . . . 4038 1 1042 . 1 1 90 90 HIS HD2 H 1 1.15 0.015 . 1 . . . . . . . . 4038 1 1043 . 1 1 90 90 HIS HE1 H 1 1.51 0.015 . 1 . . . . . . . . 4038 1 1044 . 1 1 90 90 HIS N N 15 112.99 0.2 . 1 . . . . . . . . 4038 1 1045 . 1 1 90 90 HIS ND1 N 15 162.28 0.2 . 1 . . . . . . . . 4038 1 1046 . 1 1 90 90 HIS NE2 N 15 219.33 0.2 . 1 . . . . . . . . 4038 1 1047 . 1 1 91 91 LYS C C 13 177.15 0.15 . 1 . . . . . . . . 4038 1 1048 . 1 1 91 91 LYS CA C 13 59.76 0.15 . 1 . . . . . . . . 4038 1 1049 . 1 1 91 91 LYS CB C 13 32.73 0.15 . 1 . . . . . . . . 4038 1 1050 . 1 1 91 91 LYS CE C 13 41.43 0.15 . 1 . . . . . . . . 4038 1 1051 . 1 1 91 91 LYS H H 1 6.92 0.015 . 1 . . . . . . . . 4038 1 1052 . 1 1 91 91 LYS HA H 1 3.5 0.015 . 1 . . . . . . . . 4038 1 1053 . 1 1 91 91 LYS HB2 H 1 1.38 0.015 . 1 . . . . . . . . 4038 1 1054 . 1 1 91 91 LYS HB3 H 1 1.6 0.015 . 1 . . . . . . . . 4038 1 1055 . 1 1 91 91 LYS HD2 H 1 1.59 0.015 . 1 . . . . . . . . 4038 1 1056 . 1 1 91 91 LYS HD3 H 1 1.59 0.015 . 1 . . . . . . . . 4038 1 1057 . 1 1 91 91 LYS HE2 H 1 2.86 0.015 . 1 . . . . . . . . 4038 1 1058 . 1 1 91 91 LYS HE3 H 1 2.86 0.015 . 1 . . . . . . . . 4038 1 1059 . 1 1 91 91 LYS N N 15 119.82 0.2 . 1 . . . . . . . . 4038 1 1060 . 1 1 92 92 GLY C C 13 173.94 0.15 . 1 . . . . . . . . 4038 1 1061 . 1 1 92 92 GLY CA C 13 43.9 0.15 . 1 . . . . . . . . 4038 1 1062 . 1 1 92 92 GLY H H 1 6.54 0.015 . 1 . . . . . . . . 4038 1 1063 . 1 1 92 92 GLY HA2 H 1 3.43 0.015 . 2 . . . . . . . . 4038 1 1064 . 1 1 92 92 GLY HA3 H 1 4.21 0.015 . 2 . . . . . . . . 4038 1 1065 . 1 1 92 92 GLY N N 15 100.66 0.2 . 1 . . . . . . . . 4038 1 1066 . 1 1 93 93 TYR C C 13 176.19 0.15 . 1 . . . . . . . . 4038 1 1067 . 1 1 93 93 TYR CA C 13 52.22 0.15 . 1 . . . . . . . . 4038 1 1068 . 1 1 93 93 TYR CB C 13 38.41 0.15 . 1 . . . . . . . . 4038 1 1069 . 1 1 93 93 TYR H H 1 6.54 0.015 . 1 . . . . . . . . 4038 1 1070 . 1 1 93 93 TYR HA H 1 5.2 0.015 . 1 . . . . . . . . 4038 1 1071 . 1 1 93 93 TYR HB2 H 1 1.94 0.015 . 1 . . . . . . . . 4038 1 1072 . 1 1 93 93 TYR HB3 H 1 2.97 0.015 . 1 . . . . . . . . 4038 1 1073 . 1 1 93 93 TYR N N 15 120.66 0.2 . 1 . . . . . . . . 4038 1 1074 . 1 1 94 94 GLY C C 13 175.74 0.15 . 1 . . . . . . . . 4038 1 1075 . 1 1 94 94 GLY CA C 13 46.49 0.15 . 1 . . . . . . . . 4038 1 1076 . 1 1 94 94 GLY H H 1 9.36 0.015 . 1 . . . . . . . . 4038 1 1077 . 1 1 94 94 GLY HA2 H 1 3.77 0.015 . 2 . . . . . . . . 4038 1 1078 . 1 1 94 94 GLY HA3 H 1 4.72 0.015 . 2 . . . . . . . . 4038 1 1079 . 1 1 94 94 GLY N N 15 108.75 0.2 . 1 . . . . . . . . 4038 1 1080 . 1 1 95 95 ASN C C 13 176.45 0.15 . 1 . . . . . . . . 4038 1 1081 . 1 1 95 95 ASN CA C 13 52.86 0.15 . 1 . . . . . . . . 4038 1 1082 . 1 1 95 95 ASN CB C 13 37.31 0.15 . 1 . . . . . . . . 4038 1 1083 . 1 1 95 95 ASN H H 1 8.84 0.015 . 1 . . . . . . . . 4038 1 1084 . 1 1 95 95 ASN HA H 1 4.67 0.015 . 1 . . . . . . . . 4038 1 1085 . 1 1 95 95 ASN HB2 H 1 3.1 0.015 . 2 . . . . . . . . 4038 1 1086 . 1 1 95 95 ASN HB3 H 1 3.37 0.015 . 2 . . . . . . . . 4038 1 1087 . 1 1 95 95 ASN HD21 H 1 7.77 0.015 . 1 . . . . . . . . 4038 1 1088 . 1 1 95 95 ASN HD22 H 1 7.16 0.015 . 1 . . . . . . . . 4038 1 1089 . 1 1 95 95 ASN N N 15 125.2 0.2 . 1 . . . . . . . . 4038 1 1090 . 1 1 95 95 ASN ND2 N 15 109.32 0.2 . 1 . . . . . . . . 4038 1 1091 . 1 1 96 96 LYS C C 13 175.63 0.15 . 1 . . . . . . . . 4038 1 1092 . 1 1 96 96 LYS CA C 13 58.61 0.15 . 1 . . . . . . . . 4038 1 1093 . 1 1 96 96 LYS CB C 13 29.01 0.15 . 1 . . . . . . . . 4038 1 1094 . 1 1 96 96 LYS CE C 13 42.21 0.15 . 1 . . . . . . . . 4038 1 1095 . 1 1 96 96 LYS CG C 13 25.54 0.15 . 1 . . . . . . . . 4038 1 1096 . 1 1 96 96 LYS H H 1 8.86 0.015 . 1 . . . . . . . . 4038 1 1097 . 1 1 96 96 LYS HA H 1 3.96 0.015 . 1 . . . . . . . . 4038 1 1098 . 1 1 96 96 LYS HB2 H 1 1.99 0.015 . 1 . . . . . . . . 4038 1 1099 . 1 1 96 96 LYS HB3 H 1 1.99 0.015 . 1 . . . . . . . . 4038 1 1100 . 1 1 96 96 LYS HE2 H 1 2.62 0.015 . 1 . . . . . . . . 4038 1 1101 . 1 1 96 96 LYS HE3 H 1 2.62 0.015 . 1 . . . . . . . . 4038 1 1102 . 1 1 96 96 LYS N N 15 114.08 0.2 . 1 . . . . . . . . 4038 1 1103 . 1 1 97 97 HIS C C 13 174.65 0.15 . 1 . . . . . . . . 4038 1 1104 . 1 1 97 97 HIS CA C 13 53.82 0.15 . 1 . . . . . . . . 4038 1 1105 . 1 1 97 97 HIS CB C 13 28.5 0.15 . 1 . . . . . . . . 4038 1 1106 . 1 1 97 97 HIS H H 1 8.61 0.015 . 1 . . . . . . . . 4038 1 1107 . 1 1 97 97 HIS HA H 1 4.93 0.015 . 1 . . . . . . . . 4038 1 1108 . 1 1 97 97 HIS HB2 H 1 2.73 0.015 . 1 . . . . . . . . 4038 1 1109 . 1 1 97 97 HIS HB3 H 1 3.4 0.015 . 1 . . . . . . . . 4038 1 1110 . 1 1 97 97 HIS HD2 H 1 7.27 0.015 . 1 . . . . . . . . 4038 1 1111 . 1 1 97 97 HIS N N 15 118.8 0.2 . 1 . . . . . . . . 4038 1 1112 . 1 1 97 97 HIS ND1 N 15 175.62 0.2 . 1 . . . . . . . . 4038 1 1113 . 1 1 97 97 HIS NE2 N 15 173.62 0.2 . 1 . . . . . . . . 4038 1 1114 . 1 1 98 98 ILE C C 13 174.52 0.15 . 1 . . . . . . . . 4038 1 1115 . 1 1 98 98 ILE CA C 13 65.08 0.15 . 1 . . . . . . . . 4038 1 1116 . 1 1 98 98 ILE CB C 13 36.95 0.15 . 1 . . . . . . . . 4038 1 1117 . 1 1 98 98 ILE CD1 C 13 15.04 0.15 . 1 . . . . . . . . 4038 1 1118 . 1 1 98 98 ILE CG1 C 13 29.12 0.15 . 1 . . . . . . . . 4038 1 1119 . 1 1 98 98 ILE CG2 C 13 17.59 0.15 . 1 . . . . . . . . 4038 1 1120 . 1 1 98 98 ILE H H 1 8.56 0.015 . 1 . . . . . . . . 4038 1 1121 . 1 1 98 98 ILE HA H 1 3.64 0.015 . 1 . . . . . . . . 4038 1 1122 . 1 1 98 98 ILE HB H 1 1.54 0.015 . 1 . . . . . . . . 4038 1 1123 . 1 1 98 98 ILE HD11 H 1 0.67 0.015 . 1 . . . . . . . . 4038 1 1124 . 1 1 98 98 ILE HD12 H 1 0.67 0.015 . 1 . . . . . . . . 4038 1 1125 . 1 1 98 98 ILE HD13 H 1 0.67 0.015 . 1 . . . . . . . . 4038 1 1126 . 1 1 98 98 ILE HG12 H 1 1.18 0.015 . 2 . . . . . . . . 4038 1 1127 . 1 1 98 98 ILE HG13 H 1 1.31 0.015 . 2 . . . . . . . . 4038 1 1128 . 1 1 98 98 ILE HG21 H 1 0.76 0.015 . 1 . . . . . . . . 4038 1 1129 . 1 1 98 98 ILE HG22 H 1 0.76 0.015 . 1 . . . . . . . . 4038 1 1130 . 1 1 98 98 ILE HG23 H 1 0.76 0.015 . 1 . . . . . . . . 4038 1 1131 . 1 1 98 98 ILE N N 15 123.34 0.2 . 1 . . . . . . . . 4038 1 1132 . 1 1 99 99 LYS C C 13 176.51 0.15 . 1 . . . . . . . . 4038 1 1133 . 1 1 99 99 LYS CA C 13 54.49 0.15 . 1 . . . . . . . . 4038 1 1134 . 1 1 99 99 LYS CB C 13 34.33 0.15 . 1 . . . . . . . . 4038 1 1135 . 1 1 99 99 LYS CD C 13 29.22 0.15 . 1 . . . . . . . . 4038 1 1136 . 1 1 99 99 LYS CE C 13 41.76 0.15 . 1 . . . . . . . . 4038 1 1137 . 1 1 99 99 LYS CG C 13 24.54 0.15 . 1 . . . . . . . . 4038 1 1138 . 1 1 99 99 LYS H H 1 6.15 0.015 . 1 . . . . . . . . 4038 1 1139 . 1 1 99 99 LYS HA H 1 4.42 0.015 . 1 . . . . . . . . 4038 1 1140 . 1 1 99 99 LYS HB2 H 1 0.18 0.015 . 1 . . . . . . . . 4038 1 1141 . 1 1 99 99 LYS HB3 H 1 1.86 0.015 . 1 . . . . . . . . 4038 1 1142 . 1 1 99 99 LYS HD2 H 1 1.52 0.015 . 1 . . . . . . . . 4038 1 1143 . 1 1 99 99 LYS HD3 H 1 1.52 0.015 . 1 . . . . . . . . 4038 1 1144 . 1 1 99 99 LYS HE2 H 1 2.95 0.015 . 1 . . . . . . . . 4038 1 1145 . 1 1 99 99 LYS HE3 H 1 2.95 0.015 . 1 . . . . . . . . 4038 1 1146 . 1 1 99 99 LYS HG2 H 1 1.19 0.015 . 2 . . . . . . . . 4038 1 1147 . 1 1 99 99 LYS HG3 H 1 1.32 0.015 . 2 . . . . . . . . 4038 1 1148 . 1 1 99 99 LYS N N 15 126.42 0.2 . 1 . . . . . . . . 4038 1 1149 . 1 1 100 100 ALA C C 13 180.56 0.15 . 1 . . . . . . . . 4038 1 1150 . 1 1 100 100 ALA CA C 13 55.01 0.15 . 1 . . . . . . . . 4038 1 1151 . 1 1 100 100 ALA CB C 13 18.4 0.15 . 1 . . . . . . . . 4038 1 1152 . 1 1 100 100 ALA H H 1 8.91 0.015 . 1 . . . . . . . . 4038 1 1153 . 1 1 100 100 ALA HA H 1 3.95 0.015 . 1 . . . . . . . . 4038 1 1154 . 1 1 100 100 ALA HB1 H 1 1.35 0.015 . 1 . . . . . . . . 4038 1 1155 . 1 1 100 100 ALA HB2 H 1 1.35 0.015 . 1 . . . . . . . . 4038 1 1156 . 1 1 100 100 ALA HB3 H 1 1.35 0.015 . 1 . . . . . . . . 4038 1 1157 . 1 1 100 100 ALA N N 15 124.28 0.2 . 1 . . . . . . . . 4038 1 1158 . 1 1 101 101 GLU C C 13 178.01 0.15 . 1 . . . . . . . . 4038 1 1159 . 1 1 101 101 GLU CA C 13 59.3 0.15 . 1 . . . . . . . . 4038 1 1160 . 1 1 101 101 GLU CB C 13 28.87 0.15 . 1 . . . . . . . . 4038 1 1161 . 1 1 101 101 GLU CG C 13 36.07 0.15 . 1 . . . . . . . . 4038 1 1162 . 1 1 101 101 GLU H H 1 9.49 0.015 . 1 . . . . . . . . 4038 1 1163 . 1 1 101 101 GLU HA H 1 4.33 0.015 . 1 . . . . . . . . 4038 1 1164 . 1 1 101 101 GLU HB2 H 1 2.11 0.015 . 1 . . . . . . . . 4038 1 1165 . 1 1 101 101 GLU HB3 H 1 2.11 0.015 . 1 . . . . . . . . 4038 1 1166 . 1 1 101 101 GLU HG2 H 1 2.13 0.015 . 2 . . . . . . . . 4038 1 1167 . 1 1 101 101 GLU HG3 H 1 2.29 0.015 . 2 . . . . . . . . 4038 1 1168 . 1 1 101 101 GLU N N 15 116.34 0.2 . 1 . . . . . . . . 4038 1 1169 . 1 1 102 102 TYR C C 13 176.93 0.15 . 1 . . . . . . . . 4038 1 1170 . 1 1 102 102 TYR CA C 13 55.78 0.15 . 1 . . . . . . . . 4038 1 1171 . 1 1 102 102 TYR CB C 13 37.29 0.15 . 1 . . . . . . . . 4038 1 1172 . 1 1 102 102 TYR H H 1 7.72 0.015 . 1 . . . . . . . . 4038 1 1173 . 1 1 102 102 TYR HA H 1 5.02 0.015 . 1 . . . . . . . . 4038 1 1174 . 1 1 102 102 TYR HB2 H 1 3.33 0.015 . 1 . . . . . . . . 4038 1 1175 . 1 1 102 102 TYR HB3 H 1 3.64 0.015 . 1 . . . . . . . . 4038 1 1176 . 1 1 102 102 TYR HD1 H 1 7.3 0.015 . 1 . . . . . . . . 4038 1 1177 . 1 1 102 102 TYR HD2 H 1 7.3 0.015 . 1 . . . . . . . . 4038 1 1178 . 1 1 102 102 TYR HE1 H 1 7.16 0.015 . 1 . . . . . . . . 4038 1 1179 . 1 1 102 102 TYR HE2 H 1 7.16 0.015 . 1 . . . . . . . . 4038 1 1180 . 1 1 102 102 TYR N N 15 117.84 0.2 . 1 . . . . . . . . 4038 1 1181 . 1 1 103 103 PHE C C 13 179.09 0.15 . 1 . . . . . . . . 4038 1 1182 . 1 1 103 103 PHE CA C 13 61.9 0.15 . 1 . . . . . . . . 4038 1 1183 . 1 1 103 103 PHE CB C 13 38.23 0.15 . 1 . . . . . . . . 4038 1 1184 . 1 1 103 103 PHE CZ C 13 129.27 0.15 . 1 . . . . . . . . 4038 1 1185 . 1 1 103 103 PHE CD1 C 13 132.22 0.15 . 1 . . . . . . . . 4038 1 1186 . 1 1 103 103 PHE CD2 C 13 132.22 0.15 . 1 . . . . . . . . 4038 1 1187 . 1 1 103 103 PHE CE1 C 13 132.41 0.15 . 1 . . . . . . . . 4038 1 1188 . 1 1 103 103 PHE CE2 C 13 132.41 0.15 . 1 . . . . . . . . 4038 1 1189 . 1 1 103 103 PHE H H 1 8.33 0.015 . 1 . . . . . . . . 4038 1 1190 . 1 1 103 103 PHE HA H 1 4.52 0.015 . 1 . . . . . . . . 4038 1 1191 . 1 1 103 103 PHE HZ H 1 5.89 0.015 . 1 . . . . . . . . 4038 1 1192 . 1 1 103 103 PHE HB2 H 1 3.53 0.015 . 1 . . . . . . . . 4038 1 1193 . 1 1 103 103 PHE HB3 H 1 3.43 0.015 . 1 . . . . . . . . 4038 1 1194 . 1 1 103 103 PHE HD1 H 1 8.01 0.015 . 1 . . . . . . . . 4038 1 1195 . 1 1 103 103 PHE HD2 H 1 8.01 0.015 . 1 . . . . . . . . 4038 1 1196 . 1 1 103 103 PHE HE1 H 1 7.17 0.015 . 1 . . . . . . . . 4038 1 1197 . 1 1 103 103 PHE HE2 H 1 7.17 0.015 . 1 . . . . . . . . 4038 1 1198 . 1 1 103 103 PHE N N 15 114.52 0.2 . 1 . . . . . . . . 4038 1 1199 . 1 1 104 104 GLU C C 13 176.16 0.15 . 1 . . . . . . . . 4038 1 1200 . 1 1 104 104 GLU CA C 13 60.92 0.15 . 1 . . . . . . . . 4038 1 1201 . 1 1 104 104 GLU CB C 13 26.73 0.15 . 1 . . . . . . . . 4038 1 1202 . 1 1 104 104 GLU CG C 13 35.45 0.15 . 1 . . . . . . . . 4038 1 1203 . 1 1 104 104 GLU H H 1 8.74 0.015 . 1 . . . . . . . . 4038 1 1204 . 1 1 104 104 GLU HA H 1 4.7 0.015 . 1 . . . . . . . . 4038 1 1205 . 1 1 104 104 GLU HB2 H 1 2.4 0.015 . 1 . . . . . . . . 4038 1 1206 . 1 1 104 104 GLU HB3 H 1 2.4 0.015 . 1 . . . . . . . . 4038 1 1207 . 1 1 104 104 GLU HG2 H 1 2.55 0.015 . 1 . . . . . . . . 4038 1 1208 . 1 1 104 104 GLU HG3 H 1 2.55 0.015 . 1 . . . . . . . . 4038 1 1209 . 1 1 104 104 GLU N N 15 124.29 0.2 . 1 . . . . . . . . 4038 1 1210 . 1 1 105 105 PRO C C 13 178.92 0.15 . 1 . . . . . . . . 4038 1 1211 . 1 1 105 105 PRO CA C 13 64.78 0.15 . 1 . . . . . . . . 4038 1 1212 . 1 1 105 105 PRO CB C 13 30.01 0.15 . 1 . . . . . . . . 4038 1 1213 . 1 1 105 105 PRO CD C 13 50.05 0.15 . 1 . . . . . . . . 4038 1 1214 . 1 1 105 105 PRO CG C 13 27.7 0.15 . 1 . . . . . . . . 4038 1 1215 . 1 1 105 105 PRO HA H 1 4.63 0.015 . 1 . . . . . . . . 4038 1 1216 . 1 1 105 105 PRO HB2 H 1 1.82 0.015 . 1 . . . . . . . . 4038 1 1217 . 1 1 105 105 PRO HB3 H 1 2.39 0.015 . 1 . . . . . . . . 4038 1 1218 . 1 1 105 105 PRO HD2 H 1 3.84 0.015 . 2 . . . . . . . . 4038 1 1219 . 1 1 105 105 PRO HD3 H 1 4.35 0.015 . 2 . . . . . . . . 4038 1 1220 . 1 1 105 105 PRO HG2 H 1 2.21 0.015 . 2 . . . . . . . . 4038 1 1221 . 1 1 105 105 PRO HG3 H 1 2.33 0.015 . 2 . . . . . . . . 4038 1 1222 . 1 1 106 106 LEU C C 13 177.5 0.15 . 1 . . . . . . . . 4038 1 1223 . 1 1 106 106 LEU CA C 13 57.78 0.15 . 1 . . . . . . . . 4038 1 1224 . 1 1 106 106 LEU CB C 13 40.46 0.15 . 1 . . . . . . . . 4038 1 1225 . 1 1 106 106 LEU CG C 13 26.85 0.15 . 1 . . . . . . . . 4038 1 1226 . 1 1 106 106 LEU CD1 C 13 26.47 0.15 . 1 . . . . . . . . 4038 1 1227 . 1 1 106 106 LEU CD2 C 13 22.32 0.15 . 1 . . . . . . . . 4038 1 1228 . 1 1 106 106 LEU H H 1 6.69 0.015 . 1 . . . . . . . . 4038 1 1229 . 1 1 106 106 LEU HA H 1 3.15 0.015 . 1 . . . . . . . . 4038 1 1230 . 1 1 106 106 LEU HG H 1 1.02 0.015 . 1 . . . . . . . . 4038 1 1231 . 1 1 106 106 LEU HB2 H 1 0.79 0.015 . 1 . . . . . . . . 4038 1 1232 . 1 1 106 106 LEU HB3 H 1 1.85 0.015 . 1 . . . . . . . . 4038 1 1233 . 1 1 106 106 LEU HD11 H 1 0.9 0.015 . 1 . . . . . . . . 4038 1 1234 . 1 1 106 106 LEU HD12 H 1 0.9 0.015 . 1 . . . . . . . . 4038 1 1235 . 1 1 106 106 LEU HD13 H 1 0.9 0.015 . 1 . . . . . . . . 4038 1 1236 . 1 1 106 106 LEU HD21 H 1 -0.5 0.015 . 1 . . . . . . . . 4038 1 1237 . 1 1 106 106 LEU HD22 H 1 -0.5 0.015 . 1 . . . . . . . . 4038 1 1238 . 1 1 106 106 LEU HD23 H 1 -0.5 0.015 . 1 . . . . . . . . 4038 1 1239 . 1 1 106 106 LEU N N 15 120.5 0.2 . 1 . . . . . . . . 4038 1 1240 . 1 1 107 107 GLY C C 13 174.88 0.15 . 1 . . . . . . . . 4038 1 1241 . 1 1 107 107 GLY CA C 13 46.61 0.15 . 1 . . . . . . . . 4038 1 1242 . 1 1 107 107 GLY H H 1 7.67 0.015 . 1 . . . . . . . . 4038 1 1243 . 1 1 107 107 GLY HA2 H 1 2.49 0.015 . 1 . . . . . . . . 4038 1 1244 . 1 1 107 107 GLY HA3 H 1 3.45 0.015 . 1 . . . . . . . . 4038 1 1245 . 1 1 107 107 GLY N N 15 106.82 0.2 . 1 . . . . . . . . 4038 1 1246 . 1 1 108 108 ALA C C 13 181.16 0.15 . 1 . . . . . . . . 4038 1 1247 . 1 1 108 108 ALA CA C 13 55.07 0.15 . 1 . . . . . . . . 4038 1 1248 . 1 1 108 108 ALA CB C 13 17.72 0.15 . 1 . . . . . . . . 4038 1 1249 . 1 1 108 108 ALA H H 1 7.2 0.015 . 1 . . . . . . . . 4038 1 1250 . 1 1 108 108 ALA HA H 1 4.07 0.015 . 1 . . . . . . . . 4038 1 1251 . 1 1 108 108 ALA HB1 H 1 1.51 0.015 . 1 . . . . . . . . 4038 1 1252 . 1 1 108 108 ALA HB2 H 1 1.51 0.015 . 1 . . . . . . . . 4038 1 1253 . 1 1 108 108 ALA HB3 H 1 1.51 0.015 . 1 . . . . . . . . 4038 1 1254 . 1 1 108 108 ALA N N 15 122.07 0.2 . 1 . . . . . . . . 4038 1 1255 . 1 1 109 109 SER C C 13 176.68 0.15 . 1 . . . . . . . . 4038 1 1256 . 1 1 109 109 SER CA C 13 61.56 0.15 . 1 . . . . . . . . 4038 1 1257 . 1 1 109 109 SER CB C 13 62.95 0.15 . 1 . . . . . . . . 4038 1 1258 . 1 1 109 109 SER H H 1 7.48 0.015 . 1 . . . . . . . . 4038 1 1259 . 1 1 109 109 SER HA H 1 4.16 0.015 . 1 . . . . . . . . 4038 1 1260 . 1 1 109 109 SER HB2 H 1 3.74 0.015 . 1 . . . . . . . . 4038 1 1261 . 1 1 109 109 SER HB3 H 1 4.03 0.015 . 1 . . . . . . . . 4038 1 1262 . 1 1 109 109 SER N N 15 115.62 0.2 . 1 . . . . . . . . 4038 1 1263 . 1 1 110 110 LEU C C 13 177.53 0.15 . 1 . . . . . . . . 4038 1 1264 . 1 1 110 110 LEU CA C 13 58.39 0.15 . 1 . . . . . . . . 4038 1 1265 . 1 1 110 110 LEU CB C 13 40.77 0.15 . 1 . . . . . . . . 4038 1 1266 . 1 1 110 110 LEU CG C 13 26.51 0.15 . 1 . . . . . . . . 4038 1 1267 . 1 1 110 110 LEU CD1 C 13 22.96 0.15 . 1 . . . . . . . . 4038 1 1268 . 1 1 110 110 LEU CD2 C 13 23.61 0.15 . 1 . . . . . . . . 4038 1 1269 . 1 1 110 110 LEU H H 1 8.42 0.015 . 1 . . . . . . . . 4038 1 1270 . 1 1 110 110 LEU HA H 1 3.55 0.015 . 1 . . . . . . . . 4038 1 1271 . 1 1 110 110 LEU HG H 1 1.39 0.015 . 1 . . . . . . . . 4038 1 1272 . 1 1 110 110 LEU HB2 H 1 1.24 0.015 . 1 . . . . . . . . 4038 1 1273 . 1 1 110 110 LEU HB3 H 1 1.75 0.015 . 1 . . . . . . . . 4038 1 1274 . 1 1 110 110 LEU HD11 H 1 0.75 0.015 . 1 . . . . . . . . 4038 1 1275 . 1 1 110 110 LEU HD12 H 1 0.75 0.015 . 1 . . . . . . . . 4038 1 1276 . 1 1 110 110 LEU HD13 H 1 0.75 0.015 . 1 . . . . . . . . 4038 1 1277 . 1 1 110 110 LEU HD21 H 1 0.64 0.015 . 1 . . . . . . . . 4038 1 1278 . 1 1 110 110 LEU HD22 H 1 0.64 0.015 . 1 . . . . . . . . 4038 1 1279 . 1 1 110 110 LEU HD23 H 1 0.64 0.015 . 1 . . . . . . . . 4038 1 1280 . 1 1 110 110 LEU N N 15 126.1 0.2 . 1 . . . . . . . . 4038 1 1281 . 1 1 111 111 LEU C C 13 180.5 0.15 . 1 . . . . . . . . 4038 1 1282 . 1 1 111 111 LEU CA C 13 58.79 0.15 . 1 . . . . . . . . 4038 1 1283 . 1 1 111 111 LEU CB C 13 40.51 0.15 . 1 . . . . . . . . 4038 1 1284 . 1 1 111 111 LEU CG C 13 29.13 0.15 . 1 . . . . . . . . 4038 1 1285 . 1 1 111 111 LEU CD1 C 13 24.07 0.15 . 1 . . . . . . . . 4038 1 1286 . 1 1 111 111 LEU CD2 C 13 24.37 0.15 . 1 . . . . . . . . 4038 1 1287 . 1 1 111 111 LEU H H 1 8.28 0.015 . 1 . . . . . . . . 4038 1 1288 . 1 1 111 111 LEU HA H 1 3.81 0.015 . 1 . . . . . . . . 4038 1 1289 . 1 1 111 111 LEU HG H 1 1.72 0.015 . 1 . . . . . . . . 4038 1 1290 . 1 1 111 111 LEU HB2 H 1 1.68 0.015 . 1 . . . . . . . . 4038 1 1291 . 1 1 111 111 LEU HB3 H 1 1.52 0.015 . 1 . . . . . . . . 4038 1 1292 . 1 1 111 111 LEU HD11 H 1 0.87 0.015 . 1 . . . . . . . . 4038 1 1293 . 1 1 111 111 LEU HD12 H 1 0.87 0.015 . 1 . . . . . . . . 4038 1 1294 . 1 1 111 111 LEU HD13 H 1 0.87 0.015 . 1 . . . . . . . . 4038 1 1295 . 1 1 111 111 LEU HD21 H 1 0.89 0.015 . 1 . . . . . . . . 4038 1 1296 . 1 1 111 111 LEU HD22 H 1 0.89 0.015 . 1 . . . . . . . . 4038 1 1297 . 1 1 111 111 LEU HD23 H 1 0.89 0.015 . 1 . . . . . . . . 4038 1 1298 . 1 1 111 111 LEU N N 15 120.3 0.2 . 1 . . . . . . . . 4038 1 1299 . 1 1 112 112 SER C C 13 176.67 0.15 . 1 . . . . . . . . 4038 1 1300 . 1 1 112 112 SER CA C 13 60.97 0.15 . 1 . . . . . . . . 4038 1 1301 . 1 1 112 112 SER CB C 13 62.23 0.15 . 1 . . . . . . . . 4038 1 1302 . 1 1 112 112 SER H H 1 7.64 0.015 . 1 . . . . . . . . 4038 1 1303 . 1 1 112 112 SER HA H 1 4.16 0.015 . 1 . . . . . . . . 4038 1 1304 . 1 1 112 112 SER HB2 H 1 3.82 0.015 . 2 . . . . . . . . 4038 1 1305 . 1 1 112 112 SER HB3 H 1 3.87 0.015 . 2 . . . . . . . . 4038 1 1306 . 1 1 112 112 SER N N 15 114.14 0.2 . 1 . . . . . . . . 4038 1 1307 . 1 1 113 113 ALA C C 13 180.69 0.15 . 1 . . . . . . . . 4038 1 1308 . 1 1 113 113 ALA CA C 13 54.99 0.15 . 1 . . . . . . . . 4038 1 1309 . 1 1 113 113 ALA CB C 13 18.36 0.15 . 1 . . . . . . . . 4038 1 1310 . 1 1 113 113 ALA H H 1 7.82 0.015 . 1 . . . . . . . . 4038 1 1311 . 1 1 113 113 ALA HA H 1 4.1 0.015 . 1 . . . . . . . . 4038 1 1312 . 1 1 113 113 ALA HB1 H 1 1.33 0.015 . 1 . . . . . . . . 4038 1 1313 . 1 1 113 113 ALA HB2 H 1 1.33 0.015 . 1 . . . . . . . . 4038 1 1314 . 1 1 113 113 ALA HB3 H 1 1.33 0.015 . 1 . . . . . . . . 4038 1 1315 . 1 1 113 113 ALA N N 15 124.81 0.2 . 1 . . . . . . . . 4038 1 1316 . 1 1 114 114 MET C C 13 177.23 0.15 . 1 . . . . . . . . 4038 1 1317 . 1 1 114 114 MET CA C 13 60.59 0.15 . 1 . . . . . . . . 4038 1 1318 . 1 1 114 114 MET CB C 13 31.41 0.15 . 1 . . . . . . . . 4038 1 1319 . 1 1 114 114 MET CE C 13 17.14 0.15 . 1 . . . . . . . . 4038 1 1320 . 1 1 114 114 MET CG C 13 33.7 0.15 . 1 . . . . . . . . 4038 1 1321 . 1 1 114 114 MET H H 1 8.48 0.015 . 1 . . . . . . . . 4038 1 1322 . 1 1 114 114 MET HA H 1 3.54 0.015 . 1 . . . . . . . . 4038 1 1323 . 1 1 114 114 MET HB2 H 1 1.73 0.015 . 2 . . . . . . . . 4038 1 1324 . 1 1 114 114 MET HB3 H 1 1.93 0.015 . 2 . . . . . . . . 4038 1 1325 . 1 1 114 114 MET HE1 H 1 1.2 0.015 . 1 . . . . . . . . 4038 1 1326 . 1 1 114 114 MET HE2 H 1 1.2 0.015 . 1 . . . . . . . . 4038 1 1327 . 1 1 114 114 MET HE3 H 1 1.2 0.015 . 1 . . . . . . . . 4038 1 1328 . 1 1 114 114 MET HG2 H 1 1.67 0.015 . 2 . . . . . . . . 4038 1 1329 . 1 1 114 114 MET HG3 H 1 2.71 0.015 . 2 . . . . . . . . 4038 1 1330 . 1 1 114 114 MET N N 15 120.3 0.2 . 1 . . . . . . . . 4038 1 1331 . 1 1 115 115 GLU C C 13 177.79 0.15 . 1 . . . . . . . . 4038 1 1332 . 1 1 115 115 GLU CA C 13 59.28 0.15 . 1 . . . . . . . . 4038 1 1333 . 1 1 115 115 GLU CB C 13 29.04 0.15 . 1 . . . . . . . . 4038 1 1334 . 1 1 115 115 GLU CG C 13 36.1 0.15 . 1 . . . . . . . . 4038 1 1335 . 1 1 115 115 GLU H H 1 7.97 0.015 . 1 . . . . . . . . 4038 1 1336 . 1 1 115 115 GLU HA H 1 3.67 0.015 . 1 . . . . . . . . 4038 1 1337 . 1 1 115 115 GLU HB2 H 1 1.99 0.015 . 1 . . . . . . . . 4038 1 1338 . 1 1 115 115 GLU HB3 H 1 1.99 0.015 . 1 . . . . . . . . 4038 1 1339 . 1 1 115 115 GLU HG2 H 1 2.25 0.015 . 1 . . . . . . . . 4038 1 1340 . 1 1 115 115 GLU HG3 H 1 2.25 0.015 . 1 . . . . . . . . 4038 1 1341 . 1 1 115 115 GLU N N 15 119.63 0.2 . 1 . . . . . . . . 4038 1 1342 . 1 1 116 116 HIS C C 13 176.42 0.15 . 1 . . . . . . . . 4038 1 1343 . 1 1 116 116 HIS CA C 13 56.99 0.15 . 1 . . . . . . . . 4038 1 1344 . 1 1 116 116 HIS CB C 13 28.48 0.15 . 1 . . . . . . . . 4038 1 1345 . 1 1 116 116 HIS H H 1 8.13 0.015 . 1 . . . . . . . . 4038 1 1346 . 1 1 116 116 HIS HA H 1 4.44 0.015 . 1 . . . . . . . . 4038 1 1347 . 1 1 116 116 HIS HB2 H 1 3.25 0.015 . 2 . . . . . . . . 4038 1 1348 . 1 1 116 116 HIS HB3 H 1 3.3 0.015 . 2 . . . . . . . . 4038 1 1349 . 1 1 116 116 HIS HD2 H 1 7.28 0.015 . 1 . . . . . . . . 4038 1 1350 . 1 1 116 116 HIS N N 15 117.94 0.2 . 1 . . . . . . . . 4038 1 1351 . 1 1 116 116 HIS ND1 N 15 182.41 0.2 . 1 . . . . . . . . 4038 1 1352 . 1 1 116 116 HIS NE2 N 15 172.86 0.2 . 1 . . . . . . . . 4038 1 1353 . 1 1 117 117 ARG C C 13 177.23 0.15 . 1 . . . . . . . . 4038 1 1354 . 1 1 117 117 ARG CA C 13 58.85 0.15 . 1 . . . . . . . . 4038 1 1355 . 1 1 117 117 ARG CB C 13 30.37 0.15 . 1 . . . . . . . . 4038 1 1356 . 1 1 117 117 ARG CD C 13 43.59 0.15 . 1 . . . . . . . . 4038 1 1357 . 1 1 117 117 ARG CG C 13 26.93 0.15 . 1 . . . . . . . . 4038 1 1358 . 1 1 117 117 ARG H H 1 7.19 0.015 . 1 . . . . . . . . 4038 1 1359 . 1 1 117 117 ARG HA H 1 4.07 0.015 . 1 . . . . . . . . 4038 1 1360 . 1 1 117 117 ARG HE H 1 7.3 0.015 . 1 . . . . . . . . 4038 1 1361 . 1 1 117 117 ARG HB2 H 1 1.85 0.015 . 1 . . . . . . . . 4038 1 1362 . 1 1 117 117 ARG HB3 H 1 1.64 0.015 . 1 . . . . . . . . 4038 1 1363 . 1 1 117 117 ARG HG2 H 1 1.31 0.015 . 2 . . . . . . . . 4038 1 1364 . 1 1 117 117 ARG HG3 H 1 1.53 0.015 . 2 . . . . . . . . 4038 1 1365 . 1 1 117 117 ARG N N 15 115.82 0.2 . 1 . . . . . . . . 4038 1 1366 . 1 1 117 117 ARG NE N 15 86.05 0.2 . 1 . . . . . . . . 4038 1 1367 . 1 1 118 118 ILE C C 13 176.91 0.15 . 1 . . . . . . . . 4038 1 1368 . 1 1 118 118 ILE CA C 13 60.86 0.15 . 1 . . . . . . . . 4038 1 1369 . 1 1 118 118 ILE CB C 13 37.83 0.15 . 1 . . . . . . . . 4038 1 1370 . 1 1 118 118 ILE CD1 C 13 12.9 0.15 . 1 . . . . . . . . 4038 1 1371 . 1 1 118 118 ILE CG1 C 13 25.27 0.15 . 1 . . . . . . . . 4038 1 1372 . 1 1 118 118 ILE CG2 C 13 18.37 0.15 . 1 . . . . . . . . 4038 1 1373 . 1 1 118 118 ILE H H 1 7.77 0.015 . 1 . . . . . . . . 4038 1 1374 . 1 1 118 118 ILE HA H 1 4.52 0.015 . 1 . . . . . . . . 4038 1 1375 . 1 1 118 118 ILE HB H 1 2.05 0.015 . 1 . . . . . . . . 4038 1 1376 . 1 1 118 118 ILE HD11 H 1 0.62 0.015 . 1 . . . . . . . . 4038 1 1377 . 1 1 118 118 ILE HD12 H 1 0.62 0.015 . 1 . . . . . . . . 4038 1 1378 . 1 1 118 118 ILE HD13 H 1 0.62 0.015 . 1 . . . . . . . . 4038 1 1379 . 1 1 118 118 ILE HG12 H 1 1.11 0.015 . 1 . . . . . . . . 4038 1 1380 . 1 1 118 118 ILE HG13 H 1 1.11 0.015 . 1 . . . . . . . . 4038 1 1381 . 1 1 118 118 ILE HG21 H 1 0.61 0.015 . 1 . . . . . . . . 4038 1 1382 . 1 1 118 118 ILE HG22 H 1 0.61 0.015 . 1 . . . . . . . . 4038 1 1383 . 1 1 118 118 ILE HG23 H 1 0.61 0.015 . 1 . . . . . . . . 4038 1 1384 . 1 1 118 118 ILE N N 15 108.57 0.2 . 1 . . . . . . . . 4038 1 1385 . 1 1 119 119 GLY C C 13 176.35 0.15 . 1 . . . . . . . . 4038 1 1386 . 1 1 119 119 GLY CA C 13 46.97 0.15 . 1 . . . . . . . . 4038 1 1387 . 1 1 119 119 GLY H H 1 8.69 0.015 . 1 . . . . . . . . 4038 1 1388 . 1 1 119 119 GLY HA2 H 1 3.8 0.015 . 1 . . . . . . . . 4038 1 1389 . 1 1 119 119 GLY HA3 H 1 3.8 0.015 . 1 . . . . . . . . 4038 1 1390 . 1 1 119 119 GLY N N 15 115.76 0.2 . 1 . . . . . . . . 4038 1 1391 . 1 1 120 120 GLY C C 13 175.13 0.15 . 1 . . . . . . . . 4038 1 1392 . 1 1 120 120 GLY CA C 13 45.91 0.15 . 1 . . . . . . . . 4038 1 1393 . 1 1 120 120 GLY H H 1 9.03 0.015 . 1 . . . . . . . . 4038 1 1394 . 1 1 120 120 GLY HA2 H 1 3.84 0.015 . 1 . . . . . . . . 4038 1 1395 . 1 1 120 120 GLY HA3 H 1 3.84 0.015 . 1 . . . . . . . . 4038 1 1396 . 1 1 120 120 GLY N N 15 114.03 0.2 . 1 . . . . . . . . 4038 1 1397 . 1 1 121 121 LYS C C 13 178.04 0.15 . 1 . . . . . . . . 4038 1 1398 . 1 1 121 121 LYS CA C 13 58.02 0.15 . 1 . . . . . . . . 4038 1 1399 . 1 1 121 121 LYS CB C 13 32.43 0.15 . 1 . . . . . . . . 4038 1 1400 . 1 1 121 121 LYS CE C 13 42.03 0.15 . 1 . . . . . . . . 4038 1 1401 . 1 1 121 121 LYS CG C 13 26.02 0.15 . 1 . . . . . . . . 4038 1 1402 . 1 1 121 121 LYS H H 1 7.45 0.015 . 1 . . . . . . . . 4038 1 1403 . 1 1 121 121 LYS HA H 1 4.14 0.015 . 1 . . . . . . . . 4038 1 1404 . 1 1 121 121 LYS HB2 H 1 1.55 0.015 . 1 . . . . . . . . 4038 1 1405 . 1 1 121 121 LYS HB3 H 1 1.75 0.015 . 1 . . . . . . . . 4038 1 1406 . 1 1 121 121 LYS HD2 H 1 1.64 0.015 . 1 . . . . . . . . 4038 1 1407 . 1 1 121 121 LYS HD3 H 1 1.64 0.015 . 1 . . . . . . . . 4038 1 1408 . 1 1 121 121 LYS HE2 H 1 2.95 0.015 . 1 . . . . . . . . 4038 1 1409 . 1 1 121 121 LYS HE3 H 1 2.95 0.015 . 1 . . . . . . . . 4038 1 1410 . 1 1 121 121 LYS HG2 H 1 1.41 0.015 . 2 . . . . . . . . 4038 1 1411 . 1 1 121 121 LYS HG3 H 1 1.56 0.015 . 2 . . . . . . . . 4038 1 1412 . 1 1 121 121 LYS N N 15 118.12 0.2 . 1 . . . . . . . . 4038 1 1413 . 1 1 122 122 MET C C 13 173.6 0.15 . 1 . . . . . . . . 4038 1 1414 . 1 1 122 122 MET CA C 13 53.23 0.15 . 1 . . . . . . . . 4038 1 1415 . 1 1 122 122 MET CB C 13 29.46 0.15 . 1 . . . . . . . . 4038 1 1416 . 1 1 122 122 MET CE C 13 18.76 0.15 . 1 . . . . . . . . 4038 1 1417 . 1 1 122 122 MET CG C 13 33.8 0.15 . 1 . . . . . . . . 4038 1 1418 . 1 1 122 122 MET H H 1 8.42 0.015 . 1 . . . . . . . . 4038 1 1419 . 1 1 122 122 MET HA H 1 4.66 0.015 . 1 . . . . . . . . 4038 1 1420 . 1 1 122 122 MET HB2 H 1 1.34 0.015 . 1 . . . . . . . . 4038 1 1421 . 1 1 122 122 MET HB3 H 1 2.61 0.015 . 1 . . . . . . . . 4038 1 1422 . 1 1 122 122 MET HE1 H 1 1.79 0.015 . 1 . . . . . . . . 4038 1 1423 . 1 1 122 122 MET HE2 H 1 1.79 0.015 . 1 . . . . . . . . 4038 1 1424 . 1 1 122 122 MET HE3 H 1 1.79 0.015 . 1 . . . . . . . . 4038 1 1425 . 1 1 122 122 MET HG2 H 1 2.29 0.015 . 1 . . . . . . . . 4038 1 1426 . 1 1 122 122 MET HG3 H 1 2.29 0.015 . 1 . . . . . . . . 4038 1 1427 . 1 1 122 122 MET N N 15 121.71 0.2 . 1 . . . . . . . . 4038 1 1428 . 1 1 123 123 ASN C C 13 174.43 0.15 . 1 . . . . . . . . 4038 1 1429 . 1 1 123 123 ASN CA C 13 51.22 0.15 . 1 . . . . . . . . 4038 1 1430 . 1 1 123 123 ASN CB C 13 37.78 0.15 . 1 . . . . . . . . 4038 1 1431 . 1 1 123 123 ASN H H 1 7.19 0.015 . 1 . . . . . . . . 4038 1 1432 . 1 1 123 123 ASN HA H 1 4.68 0.015 . 1 . . . . . . . . 4038 1 1433 . 1 1 123 123 ASN HB2 H 1 3.44 0.015 . 1 . . . . . . . . 4038 1 1434 . 1 1 123 123 ASN HB3 H 1 3.00 0.015 . 1 . . . . . . . . 4038 1 1435 . 1 1 123 123 ASN HD21 H 1 7.8 0.015 . 1 . . . . . . . . 4038 1 1436 . 1 1 123 123 ASN HD22 H 1 6.73 0.015 . 1 . . . . . . . . 4038 1 1437 . 1 1 123 123 ASN N N 15 121.53 0.2 . 1 . . . . . . . . 4038 1 1438 . 1 1 123 123 ASN ND2 N 15 110.66 0.2 . 1 . . . . . . . . 4038 1 1439 . 1 1 124 124 ALA C C 13 180.16 0.15 . 1 . . . . . . . . 4038 1 1440 . 1 1 124 124 ALA CA C 13 56.3 0.15 . 1 . . . . . . . . 4038 1 1441 . 1 1 124 124 ALA CB C 13 17.76 0.15 . 1 . . . . . . . . 4038 1 1442 . 1 1 124 124 ALA H H 1 8.56 0.015 . 1 . . . . . . . . 4038 1 1443 . 1 1 124 124 ALA HA H 1 3.98 0.015 . 1 . . . . . . . . 4038 1 1444 . 1 1 124 124 ALA HB1 H 1 1.45 0.015 . 1 . . . . . . . . 4038 1 1445 . 1 1 124 124 ALA HB2 H 1 1.45 0.015 . 1 . . . . . . . . 4038 1 1446 . 1 1 124 124 ALA HB3 H 1 1.45 0.015 . 1 . . . . . . . . 4038 1 1447 . 1 1 124 124 ALA N N 15 121.58 0.2 . 1 . . . . . . . . 4038 1 1448 . 1 1 125 125 ALA C C 13 181.00 0.15 . 1 . . . . . . . . 4038 1 1449 . 1 1 125 125 ALA CA C 13 54.81 0.15 . 1 . . . . . . . . 4038 1 1450 . 1 1 125 125 ALA CB C 13 17.82 0.15 . 1 . . . . . . . . 4038 1 1451 . 1 1 125 125 ALA H H 1 8.24 0.015 . 1 . . . . . . . . 4038 1 1452 . 1 1 125 125 ALA HA H 1 4.23 0.015 . 1 . . . . . . . . 4038 1 1453 . 1 1 125 125 ALA HB1 H 1 1.44 0.015 . 1 . . . . . . . . 4038 1 1454 . 1 1 125 125 ALA HB2 H 1 1.44 0.015 . 1 . . . . . . . . 4038 1 1455 . 1 1 125 125 ALA HB3 H 1 1.44 0.015 . 1 . . . . . . . . 4038 1 1456 . 1 1 125 125 ALA N N 15 119.64 0.2 . 1 . . . . . . . . 4038 1 1457 . 1 1 126 126 ALA C C 13 178.97 0.15 . 1 . . . . . . . . 4038 1 1458 . 1 1 126 126 ALA CA C 13 55.5 0.15 . 1 . . . . . . . . 4038 1 1459 . 1 1 126 126 ALA CB C 13 18.73 0.15 . 1 . . . . . . . . 4038 1 1460 . 1 1 126 126 ALA H H 1 8.26 0.015 . 1 . . . . . . . . 4038 1 1461 . 1 1 126 126 ALA HA H 1 4.31 0.015 . 1 . . . . . . . . 4038 1 1462 . 1 1 126 126 ALA HB1 H 1 1.81 0.015 . 1 . . . . . . . . 4038 1 1463 . 1 1 126 126 ALA HB2 H 1 1.81 0.015 . 1 . . . . . . . . 4038 1 1464 . 1 1 126 126 ALA HB3 H 1 1.81 0.015 . 1 . . . . . . . . 4038 1 1465 . 1 1 126 126 ALA N N 15 123.09 0.2 . 1 . . . . . . . . 4038 1 1466 . 1 1 127 127 LYS C C 13 179.09 0.15 . 1 . . . . . . . . 4038 1 1467 . 1 1 127 127 LYS CA C 13 60.47 0.15 . 1 . . . . . . . . 4038 1 1468 . 1 1 127 127 LYS CB C 13 31.79 0.15 . 1 . . . . . . . . 4038 1 1469 . 1 1 127 127 LYS CD C 13 29.02 0.15 . 1 . . . . . . . . 4038 1 1470 . 1 1 127 127 LYS CE C 13 41.97 0.15 . 1 . . . . . . . . 4038 1 1471 . 1 1 127 127 LYS CG C 13 27.19 0.15 . 1 . . . . . . . . 4038 1 1472 . 1 1 127 127 LYS H H 1 8.92 0.015 . 1 . . . . . . . . 4038 1 1473 . 1 1 127 127 LYS HA H 1 4.06 0.015 . 1 . . . . . . . . 4038 1 1474 . 1 1 127 127 LYS HB2 H 1 1.92 0.015 . 1 . . . . . . . . 4038 1 1475 . 1 1 127 127 LYS HB3 H 1 1.85 0.015 . 1 . . . . . . . . 4038 1 1476 . 1 1 127 127 LYS HD2 H 1 1.55 0.015 . 2 . . . . . . . . 4038 1 1477 . 1 1 127 127 LYS HD3 H 1 1.65 0.015 . 2 . . . . . . . . 4038 1 1478 . 1 1 127 127 LYS HE2 H 1 2.82 0.015 . 1 . . . . . . . . 4038 1 1479 . 1 1 127 127 LYS HE3 H 1 2.82 0.015 . 1 . . . . . . . . 4038 1 1480 . 1 1 127 127 LYS HG2 H 1 1.29 0.015 . 2 . . . . . . . . 4038 1 1481 . 1 1 127 127 LYS HG3 H 1 1.49 0.015 . 2 . . . . . . . . 4038 1 1482 . 1 1 127 127 LYS N N 15 119.77 0.2 . 1 . . . . . . . . 4038 1 1483 . 1 1 128 128 ASP C C 13 178.4 0.15 . 1 . . . . . . . . 4038 1 1484 . 1 1 128 128 ASP CA C 13 57.24 0.15 . 1 . . . . . . . . 4038 1 1485 . 1 1 128 128 ASP CB C 13 41.4 0.15 . 1 . . . . . . . . 4038 1 1486 . 1 1 128 128 ASP H H 1 8.03 0.015 . 1 . . . . . . . . 4038 1 1487 . 1 1 128 128 ASP HA H 1 4.41 0.015 . 1 . . . . . . . . 4038 1 1488 . 1 1 128 128 ASP HB2 H 1 2.67 0.015 . 1 . . . . . . . . 4038 1 1489 . 1 1 128 128 ASP HB3 H 1 2.78 0.015 . 1 . . . . . . . . 4038 1 1490 . 1 1 128 128 ASP N N 15 119.19 0.2 . 1 . . . . . . . . 4038 1 1491 . 1 1 129 129 ALA C C 13 179.00 0.15 . 1 . . . . . . . . 4038 1 1492 . 1 1 129 129 ALA CA C 13 55.51 0.15 . 1 . . . . . . . . 4038 1 1493 . 1 1 129 129 ALA CB C 13 18.9 0.15 . 1 . . . . . . . . 4038 1 1494 . 1 1 129 129 ALA H H 1 8.2 0.015 . 1 . . . . . . . . 4038 1 1495 . 1 1 129 129 ALA HA H 1 3.89 0.015 . 1 . . . . . . . . 4038 1 1496 . 1 1 129 129 ALA HB1 H 1 1.52 0.015 . 1 . . . . . . . . 4038 1 1497 . 1 1 129 129 ALA HB2 H 1 1.52 0.015 . 1 . . . . . . . . 4038 1 1498 . 1 1 129 129 ALA HB3 H 1 1.52 0.015 . 1 . . . . . . . . 4038 1 1499 . 1 1 129 129 ALA N N 15 122.5 0.2 . 1 . . . . . . . . 4038 1 1500 . 1 1 130 130 TRP C C 13 179.25 0.15 . 1 . . . . . . . . 4038 1 1501 . 1 1 130 130 TRP CA C 13 61.23 0.15 . 1 . . . . . . . . 4038 1 1502 . 1 1 130 130 TRP CB C 13 28.76 0.15 . 1 . . . . . . . . 4038 1 1503 . 1 1 130 130 TRP CD1 C 13 125.21 0.15 . 1 . . . . . . . . 4038 1 1504 . 1 1 130 130 TRP CH2 C 13 125.17 0.15 . 1 . . . . . . . . 4038 1 1505 . 1 1 130 130 TRP CZ2 C 13 115.72 0.15 . 1 . . . . . . . . 4038 1 1506 . 1 1 130 130 TRP H H 1 9.04 0.015 . 1 . . . . . . . . 4038 1 1507 . 1 1 130 130 TRP HA H 1 4.27 0.015 . 1 . . . . . . . . 4038 1 1508 . 1 1 130 130 TRP HB2 H 1 3.3 0.015 . 1 . . . . . . . . 4038 1 1509 . 1 1 130 130 TRP HB3 H 1 3.17 0.015 . 1 . . . . . . . . 4038 1 1510 . 1 1 130 130 TRP HD1 H 1 7.15 0.015 . 1 . . . . . . . . 4038 1 1511 . 1 1 130 130 TRP HE1 H 1 10.6 0.015 . 1 . . . . . . . . 4038 1 1512 . 1 1 130 130 TRP HE3 H 1 7.66 0.015 . 1 . . . . . . . . 4038 1 1513 . 1 1 130 130 TRP HH2 H 1 7.05 0.015 . 1 . . . . . . . . 4038 1 1514 . 1 1 130 130 TRP HZ2 H 1 7.65 0.015 . 1 . . . . . . . . 4038 1 1515 . 1 1 130 130 TRP HZ3 H 1 6.7 0.015 . 1 . . . . . . . . 4038 1 1516 . 1 1 130 130 TRP N N 15 117.45 0.2 . 1 . . . . . . . . 4038 1 1517 . 1 1 130 130 TRP NE1 N 15 128.21 0.2 . 1 . . . . . . . . 4038 1 1518 . 1 1 131 131 ALA C C 13 181.2 0.15 . 1 . . . . . . . . 4038 1 1519 . 1 1 131 131 ALA CA C 13 57.61 0.15 . 1 . . . . . . . . 4038 1 1520 . 1 1 131 131 ALA CB C 13 17.49 0.15 . 1 . . . . . . . . 4038 1 1521 . 1 1 131 131 ALA H H 1 8.53 0.015 . 1 . . . . . . . . 4038 1 1522 . 1 1 131 131 ALA HA H 1 4.31 0.015 . 1 . . . . . . . . 4038 1 1523 . 1 1 131 131 ALA HB1 H 1 1.6 0.015 . 1 . . . . . . . . 4038 1 1524 . 1 1 131 131 ALA HB2 H 1 1.6 0.015 . 1 . . . . . . . . 4038 1 1525 . 1 1 131 131 ALA HB3 H 1 1.6 0.015 . 1 . . . . . . . . 4038 1 1526 . 1 1 131 131 ALA N N 15 123.47 0.2 . 1 . . . . . . . . 4038 1 1527 . 1 1 132 132 ALA C C 13 180.22 0.15 . 1 . . . . . . . . 4038 1 1528 . 1 1 132 132 ALA CA C 13 54.81 0.15 . 1 . . . . . . . . 4038 1 1529 . 1 1 132 132 ALA CB C 13 17.82 0.15 . 1 . . . . . . . . 4038 1 1530 . 1 1 132 132 ALA H H 1 7.74 0.015 . 1 . . . . . . . . 4038 1 1531 . 1 1 132 132 ALA HA H 1 4.23 0.015 . 1 . . . . . . . . 4038 1 1532 . 1 1 132 132 ALA HB1 H 1 1.44 0.015 . 1 . . . . . . . . 4038 1 1533 . 1 1 132 132 ALA HB2 H 1 1.44 0.015 . 1 . . . . . . . . 4038 1 1534 . 1 1 132 132 ALA HB3 H 1 1.44 0.015 . 1 . . . . . . . . 4038 1 1535 . 1 1 132 132 ALA N N 15 123.01 0.2 . 1 . . . . . . . . 4038 1 1536 . 1 1 133 133 ALA C C 13 179.48 0.15 . 1 . . . . . . . . 4038 1 1537 . 1 1 133 133 ALA CA C 13 55.38 0.15 . 1 . . . . . . . . 4038 1 1538 . 1 1 133 133 ALA CB C 13 17.63 0.15 . 1 . . . . . . . . 4038 1 1539 . 1 1 133 133 ALA H H 1 9.04 0.015 . 1 . . . . . . . . 4038 1 1540 . 1 1 133 133 ALA HA H 1 3.95 0.015 . 1 . . . . . . . . 4038 1 1541 . 1 1 133 133 ALA HB1 H 1 1.25 0.015 . 1 . . . . . . . . 4038 1 1542 . 1 1 133 133 ALA HB2 H 1 1.25 0.015 . 1 . . . . . . . . 4038 1 1543 . 1 1 133 133 ALA HB3 H 1 1.25 0.015 . 1 . . . . . . . . 4038 1 1544 . 1 1 133 133 ALA N N 15 122.35 0.2 . 1 . . . . . . . . 4038 1 1545 . 1 1 134 134 TYR C C 13 179.07 0.15 . 1 . . . . . . . . 4038 1 1546 . 1 1 134 134 TYR CA C 13 62.77 0.15 . 1 . . . . . . . . 4038 1 1547 . 1 1 134 134 TYR CB C 13 37.93 0.15 . 1 . . . . . . . . 4038 1 1548 . 1 1 134 134 TYR H H 1 9.65 0.015 . 1 . . . . . . . . 4038 1 1549 . 1 1 134 134 TYR HA H 1 4.14 0.015 . 1 . . . . . . . . 4038 1 1550 . 1 1 134 134 TYR HB2 H 1 3.28 0.015 . 1 . . . . . . . . 4038 1 1551 . 1 1 134 134 TYR HB3 H 1 3.28 0.015 . 1 . . . . . . . . 4038 1 1552 . 1 1 134 134 TYR HD1 H 1 7.19 0.015 . 1 . . . . . . . . 4038 1 1553 . 1 1 134 134 TYR HD2 H 1 7.19 0.015 . 1 . . . . . . . . 4038 1 1554 . 1 1 134 134 TYR N N 15 118.15 0.2 . 1 . . . . . . . . 4038 1 1555 . 1 1 135 135 ALA C C 13 179.85 0.15 . 1 . . . . . . . . 4038 1 1556 . 1 1 135 135 ALA CA C 13 56.06 0.15 . 1 . . . . . . . . 4038 1 1557 . 1 1 135 135 ALA CB C 13 17.39 0.15 . 1 . . . . . . . . 4038 1 1558 . 1 1 135 135 ALA H H 1 8.53 0.015 . 1 . . . . . . . . 4038 1 1559 . 1 1 135 135 ALA HA H 1 3.96 0.015 . 1 . . . . . . . . 4038 1 1560 . 1 1 135 135 ALA HB1 H 1 1.62 0.015 . 1 . . . . . . . . 4038 1 1561 . 1 1 135 135 ALA HB2 H 1 1.62 0.015 . 1 . . . . . . . . 4038 1 1562 . 1 1 135 135 ALA HB3 H 1 1.62 0.015 . 1 . . . . . . . . 4038 1 1563 . 1 1 135 135 ALA N N 15 125.98 0.2 . 1 . . . . . . . . 4038 1 1564 . 1 1 136 136 ASP C C 13 178.77 0.15 . 1 . . . . . . . . 4038 1 1565 . 1 1 136 136 ASP CA C 13 56.84 0.15 . 1 . . . . . . . . 4038 1 1566 . 1 1 136 136 ASP CB C 13 39.44 0.15 . 1 . . . . . . . . 4038 1 1567 . 1 1 136 136 ASP H H 1 7.93 0.015 . 1 . . . . . . . . 4038 1 1568 . 1 1 136 136 ASP HA H 1 4.4 0.015 . 1 . . . . . . . . 4038 1 1569 . 1 1 136 136 ASP HB2 H 1 2.69 0.015 . 1 . . . . . . . . 4038 1 1570 . 1 1 136 136 ASP HB3 H 1 2.53 0.015 . 1 . . . . . . . . 4038 1 1571 . 1 1 136 136 ASP N N 15 120.34 0.2 . 1 . . . . . . . . 4038 1 1572 . 1 1 137 137 ILE C C 13 177.54 0.15 . 1 . . . . . . . . 4038 1 1573 . 1 1 137 137 ILE CA C 13 65.46 0.15 . 1 . . . . . . . . 4038 1 1574 . 1 1 137 137 ILE CB C 13 39.51 0.15 . 1 . . . . . . . . 4038 1 1575 . 1 1 137 137 ILE CD1 C 13 13.57 0.15 . 1 . . . . . . . . 4038 1 1576 . 1 1 137 137 ILE CG1 C 13 29.32 0.15 . 1 . . . . . . . . 4038 1 1577 . 1 1 137 137 ILE CG2 C 13 16.35 0.15 . 1 . . . . . . . . 4038 1 1578 . 1 1 137 137 ILE H H 1 8.84 0.015 . 1 . . . . . . . . 4038 1 1579 . 1 1 137 137 ILE HA H 1 3.63 0.015 . 1 . . . . . . . . 4038 1 1580 . 1 1 137 137 ILE HB H 1 1.81 0.015 . 1 . . . . . . . . 4038 1 1581 . 1 1 137 137 ILE HD11 H 1 0.89 0.015 . 1 . . . . . . . . 4038 1 1582 . 1 1 137 137 ILE HD12 H 1 0.89 0.015 . 1 . . . . . . . . 4038 1 1583 . 1 1 137 137 ILE HD13 H 1 0.89 0.015 . 1 . . . . . . . . 4038 1 1584 . 1 1 137 137 ILE HG12 H 1 1.98 0.015 . 1 . . . . . . . . 4038 1 1585 . 1 1 137 137 ILE HG13 H 1 1.98 0.015 . 1 . . . . . . . . 4038 1 1586 . 1 1 137 137 ILE HG21 H 1 1.16 0.015 . 1 . . . . . . . . 4038 1 1587 . 1 1 137 137 ILE HG22 H 1 1.16 0.015 . 1 . . . . . . . . 4038 1 1588 . 1 1 137 137 ILE HG23 H 1 1.16 0.015 . 1 . . . . . . . . 4038 1 1589 . 1 1 137 137 ILE N N 15 121.17 0.2 . 1 . . . . . . . . 4038 1 1590 . 1 1 138 138 SER C C 13 176.03 0.15 . 1 . . . . . . . . 4038 1 1591 . 1 1 138 138 SER CA C 13 61.16 0.15 . 1 . . . . . . . . 4038 1 1592 . 1 1 138 138 SER CB C 13 62.18 0.15 . 1 . . . . . . . . 4038 1 1593 . 1 1 138 138 SER H H 1 8.93 0.015 . 1 . . . . . . . . 4038 1 1594 . 1 1 138 138 SER HA H 1 3.81 0.015 . 1 . . . . . . . . 4038 1 1595 . 1 1 138 138 SER HB2 H 1 3.5 0.015 . 1 . . . . . . . . 4038 1 1596 . 1 1 138 138 SER HB3 H 1 3.5 0.015 . 1 . . . . . . . . 4038 1 1597 . 1 1 138 138 SER N N 15 114.04 0.2 . 1 . . . . . . . . 4038 1 1598 . 1 1 139 139 GLY C C 13 176.29 0.15 . 1 . . . . . . . . 4038 1 1599 . 1 1 139 139 GLY CA C 13 46.67 0.15 . 1 . . . . . . . . 4038 1 1600 . 1 1 139 139 GLY H H 1 8.02 0.015 . 1 . . . . . . . . 4038 1 1601 . 1 1 139 139 GLY HA2 H 1 3.54 0.015 . 1 . . . . . . . . 4038 1 1602 . 1 1 139 139 GLY HA3 H 1 3.87 0.015 . 1 . . . . . . . . 4038 1 1603 . 1 1 139 139 GLY N N 15 113.04 0.2 . 1 . . . . . . . . 4038 1 1604 . 1 1 140 140 ALA C C 13 178.9 0.15 . 1 . . . . . . . . 4038 1 1605 . 1 1 140 140 ALA CA C 13 54.54 0.15 . 1 . . . . . . . . 4038 1 1606 . 1 1 140 140 ALA CB C 13 19.69 0.15 . 1 . . . . . . . . 4038 1 1607 . 1 1 140 140 ALA H H 1 7.41 0.015 . 1 . . . . . . . . 4038 1 1608 . 1 1 140 140 ALA HA H 1 4.04 0.015 . 1 . . . . . . . . 4038 1 1609 . 1 1 140 140 ALA HB1 H 1 1.51 0.015 . 1 . . . . . . . . 4038 1 1610 . 1 1 140 140 ALA HB2 H 1 1.51 0.015 . 1 . . . . . . . . 4038 1 1611 . 1 1 140 140 ALA HB3 H 1 1.51 0.015 . 1 . . . . . . . . 4038 1 1612 . 1 1 140 140 ALA N N 15 125.1 0.2 . 1 . . . . . . . . 4038 1 1613 . 1 1 141 141 LEU C C 13 180.23 0.15 . 1 . . . . . . . . 4038 1 1614 . 1 1 141 141 LEU CA C 13 59.51 0.15 . 1 . . . . . . . . 4038 1 1615 . 1 1 141 141 LEU CB C 13 42.28 0.15 . 1 . . . . . . . . 4038 1 1616 . 1 1 141 141 LEU CG C 13 26.97 0.15 . 1 . . . . . . . . 4038 1 1617 . 1 1 141 141 LEU CD1 C 13 26.84 0.15 . 1 . . . . . . . . 4038 1 1618 . 1 1 141 141 LEU CD2 C 13 22.99 0.15 . 1 . . . . . . . . 4038 1 1619 . 1 1 141 141 LEU H H 1 7.19 0.015 . 1 . . . . . . . . 4038 1 1620 . 1 1 141 141 LEU HA H 1 3.62 0.015 . 1 . . . . . . . . 4038 1 1621 . 1 1 141 141 LEU HG H 1 0.29 0.015 . 1 . . . . . . . . 4038 1 1622 . 1 1 141 141 LEU HB2 H 1 1.23 0.015 . 1 . . . . . . . . 4038 1 1623 . 1 1 141 141 LEU HB3 H 1 1.23 0.015 . 1 . . . . . . . . 4038 1 1624 . 1 1 141 141 LEU HD11 H 1 -0.72 0.015 . 2 . . . . . . . . 4038 1 1625 . 1 1 141 141 LEU HD12 H 1 -0.72 0.015 . 2 . . . . . . . . 4038 1 1626 . 1 1 141 141 LEU HD13 H 1 -0.72 0.015 . 2 . . . . . . . . 4038 1 1627 . 1 1 141 141 LEU HD21 H 1 -0.77 0.015 . 2 . . . . . . . . 4038 1 1628 . 1 1 141 141 LEU HD22 H 1 -0.77 0.015 . 2 . . . . . . . . 4038 1 1629 . 1 1 141 141 LEU HD23 H 1 -0.77 0.015 . 2 . . . . . . . . 4038 1 1630 . 1 1 141 141 LEU N N 15 121.88 0.2 . 1 . . . . . . . . 4038 1 1631 . 1 1 142 142 ILE C C 13 176.57 0.15 . 1 . . . . . . . . 4038 1 1632 . 1 1 142 142 ILE CA C 13 65.04 0.15 . 1 . . . . . . . . 4038 1 1633 . 1 1 142 142 ILE CB C 13 37.49 0.15 . 1 . . . . . . . . 4038 1 1634 . 1 1 142 142 ILE CD1 C 13 13.48 0.15 . 1 . . . . . . . . 4038 1 1635 . 1 1 142 142 ILE CG1 C 13 30.15 0.15 . 1 . . . . . . . . 4038 1 1636 . 1 1 142 142 ILE CG2 C 13 17.63 0.15 . 1 . . . . . . . . 4038 1 1637 . 1 1 142 142 ILE H H 1 8.74 0.015 . 1 . . . . . . . . 4038 1 1638 . 1 1 142 142 ILE HA H 1 2.75 0.015 . 1 . . . . . . . . 4038 1 1639 . 1 1 142 142 ILE HB H 1 1.45 0.015 . 1 . . . . . . . . 4038 1 1640 . 1 1 142 142 ILE HD11 H 1 0.41 0.015 . 1 . . . . . . . . 4038 1 1641 . 1 1 142 142 ILE HD12 H 1 0.41 0.015 . 1 . . . . . . . . 4038 1 1642 . 1 1 142 142 ILE HD13 H 1 0.41 0.015 . 1 . . . . . . . . 4038 1 1643 . 1 1 142 142 ILE HG12 H 1 0.61 0.015 . 2 . . . . . . . . 4038 1 1644 . 1 1 142 142 ILE HG13 H 1 -0.27 0.015 . 2 . . . . . . . . 4038 1 1645 . 1 1 142 142 ILE HG21 H 1 0.49 0.015 . 1 . . . . . . . . 4038 1 1646 . 1 1 142 142 ILE HG22 H 1 0.49 0.015 . 1 . . . . . . . . 4038 1 1647 . 1 1 142 142 ILE HG23 H 1 0.49 0.015 . 1 . . . . . . . . 4038 1 1648 . 1 1 142 142 ILE N N 15 122.74 0.2 . 1 . . . . . . . . 4038 1 1649 . 1 1 143 143 SER C C 13 177.25 0.15 . 1 . . . . . . . . 4038 1 1650 . 1 1 143 143 SER CA C 13 60.94 0.15 . 1 . . . . . . . . 4038 1 1651 . 1 1 143 143 SER CB C 13 61.99 0.15 . 1 . . . . . . . . 4038 1 1652 . 1 1 143 143 SER H H 1 7.71 0.015 . 1 . . . . . . . . 4038 1 1653 . 1 1 143 143 SER HA H 1 4.03 0.015 . 1 . . . . . . . . 4038 1 1654 . 1 1 143 143 SER HB2 H 1 3.8 0.015 . 1 . . . . . . . . 4038 1 1655 . 1 1 143 143 SER HB3 H 1 3.8 0.015 . 1 . . . . . . . . 4038 1 1656 . 1 1 143 143 SER N N 15 115.12 0.2 . 1 . . . . . . . . 4038 1 1657 . 1 1 144 144 GLY C C 13 175.59 0.15 . 1 . . . . . . . . 4038 1 1658 . 1 1 144 144 GLY CA C 13 46.62 0.15 . 1 . . . . . . . . 4038 1 1659 . 1 1 144 144 GLY H H 1 7.57 0.015 . 1 . . . . . . . . 4038 1 1660 . 1 1 144 144 GLY HA2 H 1 3.57 0.015 . 2 . . . . . . . . 4038 1 1661 . 1 1 144 144 GLY HA3 H 1 4.13 0.015 . 2 . . . . . . . . 4038 1 1662 . 1 1 144 144 GLY N N 15 108.68 0.2 . 1 . . . . . . . . 4038 1 1663 . 1 1 145 145 LEU C C 13 178.15 0.15 . 1 . . . . . . . . 4038 1 1664 . 1 1 145 145 LEU CA C 13 57.33 0.15 . 1 . . . . . . . . 4038 1 1665 . 1 1 145 145 LEU CB C 13 42.84 0.15 . 1 . . . . . . . . 4038 1 1666 . 1 1 145 145 LEU CG C 13 25.68 0.15 . 1 . . . . . . . . 4038 1 1667 . 1 1 145 145 LEU CD1 C 13 22.69 0.15 . 1 . . . . . . . . 4038 1 1668 . 1 1 145 145 LEU CD2 C 13 25.43 0.15 . 1 . . . . . . . . 4038 1 1669 . 1 1 145 145 LEU H H 1 8.05 0.015 . 1 . . . . . . . . 4038 1 1670 . 1 1 145 145 LEU HA H 1 3.48 0.015 . 1 . . . . . . . . 4038 1 1671 . 1 1 145 145 LEU HG H 1 1.15 0.015 . 1 . . . . . . . . 4038 1 1672 . 1 1 145 145 LEU HB2 H 1 0.65 0.015 . 1 . . . . . . . . 4038 1 1673 . 1 1 145 145 LEU HB3 H 1 1.62 0.015 . 1 . . . . . . . . 4038 1 1674 . 1 1 145 145 LEU HD11 H 1 0.24 0.015 . 2 . . . . . . . . 4038 1 1675 . 1 1 145 145 LEU HD12 H 1 0.24 0.015 . 2 . . . . . . . . 4038 1 1676 . 1 1 145 145 LEU HD13 H 1 0.24 0.015 . 2 . . . . . . . . 4038 1 1677 . 1 1 145 145 LEU HD21 H 1 0.28 0.015 . 2 . . . . . . . . 4038 1 1678 . 1 1 145 145 LEU HD22 H 1 0.28 0.015 . 2 . . . . . . . . 4038 1 1679 . 1 1 145 145 LEU HD23 H 1 0.28 0.015 . 2 . . . . . . . . 4038 1 1680 . 1 1 145 145 LEU N N 15 126.78 0.2 . 1 . . . . . . . . 4038 1 1681 . 1 1 146 146 GLN C C 13 175.11 0.15 . 1 . . . . . . . . 4038 1 1682 . 1 1 146 146 GLN CA C 13 55.4 0.15 . 1 . . . . . . . . 4038 1 1683 . 1 1 146 146 GLN CB C 13 27.31 0.15 . 1 . . . . . . . . 4038 1 1684 . 1 1 146 146 GLN CG C 13 33.94 0.15 . 1 . . . . . . . . 4038 1 1685 . 1 1 146 146 GLN H H 1 7.87 0.015 . 1 . . . . . . . . 4038 1 1686 . 1 1 146 146 GLN HA H 1 4.16 0.015 . 1 . . . . . . . . 4038 1 1687 . 1 1 146 146 GLN HB2 H 1 1.96 0.015 . 1 . . . . . . . . 4038 1 1688 . 1 1 146 146 GLN HB3 H 1 1.96 0.015 . 1 . . . . . . . . 4038 1 1689 . 1 1 146 146 GLN HG2 H 1 2.1 0.015 . 2 . . . . . . . . 4038 1 1690 . 1 1 146 146 GLN HG3 H 1 2.27 0.015 . 2 . . . . . . . . 4038 1 1691 . 1 1 146 146 GLN HE21 H 1 7.37 0.015 . 1 . . . . . . . . 4038 1 1692 . 1 1 146 146 GLN HE22 H 1 6.75 0.015 . 1 . . . . . . . . 4038 1 1693 . 1 1 146 146 GLN N N 15 115.3 0.2 . 1 . . . . . . . . 4038 1 1694 . 1 1 146 146 GLN NE2 N 15 110.8 0.2 . 1 . . . . . . . . 4038 1 1695 . 1 1 147 147 SER C C 13 178.71 0.15 . 1 . . . . . . . . 4038 1 1696 . 1 1 147 147 SER CA C 13 60.63 0.15 . 1 . . . . . . . . 4038 1 1697 . 1 1 147 147 SER CB C 13 64.12 0.15 . 1 . . . . . . . . 4038 1 1698 . 1 1 147 147 SER H H 1 7.07 0.015 . 1 . . . . . . . . 4038 1 1699 . 1 1 147 147 SER HA H 1 3.94 0.015 . 1 . . . . . . . . 4038 1 1700 . 1 1 147 147 SER HB2 H 1 3.85 0.015 . 1 . . . . . . . . 4038 1 1701 . 1 1 147 147 SER HB3 H 1 3.85 0.015 . 1 . . . . . . . . 4038 1 1702 . 1 1 147 147 SER N N 15 120.79 0.2 . 1 . . . . . . . . 4038 1 stop_ save_ save_chemical_shift_assignment_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_two _Assigned_chem_shift_list.Entry_ID 4038 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_one _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 '1H shifts of heme component of GMH4CO' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . 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 . 2 2 1 1 HEM HHA H 1 9.456 0.015 . 1 . . . . . . . . 4038 2 2 . 2 2 1 1 HEM HHB H 1 9.381 0.015 . 1 . . . . . . . . 4038 2 3 . 2 2 1 1 HEM HHC H 1 9.629 0.015 . 1 . . . . . . . . 4038 2 4 . 2 2 1 1 HEM HHD H 1 9.749 0.015 . 1 . . . . . . . . 4038 2 5 . 2 2 1 1 HEM HAB H 1 6.862 0.015 . 1 . . . . . . . . 4038 2 6 . 2 2 1 1 HEM HAC H 1 8.2 0.015 . 1 . . . . . . . . 4038 2 7 . 2 2 1 1 HEM HAA1 H 1 3.34 0.015 . 2 . . . . . . . . 4038 2 8 . 2 2 1 1 HEM HAA2 H 1 3.688 0.015 . 2 . . . . . . . . 4038 2 9 . 2 2 1 1 HEM HAD1 H 1 4.121 0.015 . 2 . . . . . . . . 4038 2 10 . 2 2 1 1 HEM HAD2 H 1 4.245 0.015 . 2 . . . . . . . . 4038 2 11 . 2 2 1 1 HEM HBA1 H 1 2.219 0.015 . 2 . . . . . . . . 4038 2 12 . 2 2 1 1 HEM HBA2 H 1 2.29 0.015 . 2 . . . . . . . . 4038 2 13 . 2 2 1 1 HEM HBB1 H 1 5.286 0.015 . 1 . . . . . . . . 4038 2 14 . 2 2 1 1 HEM HBB2 H 1 5.55 0.015 . 1 . . . . . . . . 4038 2 15 . 2 2 1 1 HEM HBC1 H 1 5.695 0.015 . 1 . . . . . . . . 4038 2 16 . 2 2 1 1 HEM HBC2 H 1 6.142 0.015 . 1 . . . . . . . . 4038 2 17 . 2 2 1 1 HEM HBD1 H 1 3.394 0.015 . 2 . . . . . . . . 4038 2 18 . 2 2 1 1 HEM HBD2 H 1 3.591 0.015 . 2 . . . . . . . . 4038 2 19 . 2 2 1 1 HEM HMA H 1 3.432 0.015 . 1 . . . . . . . . 4038 2 20 . 2 2 1 1 HEM HMB H 1 2.59 0.015 . 1 . . . . . . . . 4038 2 21 . 2 2 1 1 HEM HMC H 1 3.757 0.015 . 1 . . . . . . . . 4038 2 22 . 2 2 1 1 HEM HMD H 1 3.591 0.015 . 1 . . . . . . . . 4038 2 stop_ save_