data_6658 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6658 _Entry.Title ; NMR Solution Structure of a ldb1-LID:Lhx3-LIM complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-08-03 _Entry.Accession_date 2007-08-03 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Christopher Lee C. . . 6658 2 Amy Nancarrow A. L. . 6658 3 Joel Mackay J. P. . 6658 4 Jacqueline Matthews J. M. . 6658 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 6658 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'intramolecular (fusion) protein-protein complex' . 6658 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6658 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 701 6658 '15N chemical shifts' 183 6658 '1H chemical shifts' 1099 6658 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 2 . . 2007-08-14 2007-08-14 update BMRB 'chemical shift reference update' 6658 1 . . 2005-12-14 2005-12-14 original author 'Original release' 6658 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6658 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title '1H, 15N and 13C Assignments of an Intramolecular Lhx3:ldb1 Complex' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 33 _Citation.Journal_issue 3 _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 198 _Citation.Page_last 198 _Citation.Year 2005 _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 Christopher Lee . . . 6658 1 2 Amy Nancarrow . L. . 6658 1 3 Ingolf Bach . . . 6658 1 4 Joel Mackay . P. . 6658 1 5 Jacqueline Matthews . M. . 6658 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6658 _Assembly.ID 1 _Assembly.Name FLIX3 _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'FLIX3 - Fusion of ldb1-LID and Lhx3 LIM domains' 1 $FLIX3_-_Fusion_of_ldb1-LID_and_Lhx3_LIM_domains A . yes native no no . . . 6658 1 2 'ZINC ION_1' 2 $ZN B . yes native no no . . . 6658 1 3 'ZINC ION_2' 2 $ZN C . yes native no no . . . 6658 1 4 'ZINC ION_3' 2 $ZN D . yes native no no . . . 6658 1 5 'ZINC ION_4' 2 $ZN E . yes native no no . . . 6658 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 coordination SING . 1 . 1 CYS 63 63 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6658 1 2 coordination SING . 1 . 1 CYS 66 66 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6658 1 3 coordination SING . 1 . 1 CYS 87 87 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6658 1 4 coordination SING . 1 . 1 HIS 84 84 ND1 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6658 1 5 coordination SING . 1 . 1 CYS 90 90 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 6658 1 6 coordination SING . 1 . 1 CYS 93 93 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 6658 1 7 coordination SING . 1 . 1 CYS 110 110 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 6658 1 8 coordination SING . 1 . 1 ASP 113 113 OD1 . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 6658 1 9 coordination SING . 1 . 1 CYS 122 122 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . 6658 1 10 coordination SING . 1 . 1 CYS 125 125 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . 6658 1 11 coordination SING . 1 . 1 CYS 147 147 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . 6658 1 12 coordination SING . 1 . 1 HIS 144 144 ND1 . 4 . 2 ZN 1 1 ZN . . . . . . . . . . 6658 1 13 coordination SING . 1 . 1 CYS 150 150 SG . 5 . 2 ZN 1 1 ZN . . . . . . . . . . 6658 1 14 coordination SING . 1 . 1 CYS 153 153 SG . 5 . 2 ZN 1 1 ZN . . . . . . . . . . 6658 1 15 coordination SING . 1 . 1 CYS 173 173 SG . 5 . 2 ZN 1 1 ZN . . . . . . . . . . 6658 1 16 coordination SING . 1 . 1 ASP 176 176 OD1 . 5 . 2 ZN 1 1 ZN . . . . . . . . . . 6658 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FLIX3_-_Fusion_of_ldb1-LID_and_Lhx3_LIM_domains _Entity.Sf_category entity _Entity.Sf_framecode FLIX3_-_Fusion_of_ldb1-LID_and_Lhx3_LIM_domains _Entity.Entry_ID 6658 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FLIX3_-_Fusion_of_ldb1-LID_and_Lhx3_LIM_domains _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SSQVPDVMVVGEPTLMGGEF GDEDERLITRLENTQFDAAN GIDDEGGSGGHMGSGGTPEI PMCAGCDQHILDRFILKALD RHWHSKCLKCSDCHVPLAER CFSRGESVYCKDDFFKRFGT KCAACQLGIPPTQVVRRAQD FVYHLHCFACVVCKRQLATG DEFYLMEDSRLVCKADYETA KQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-45 represent mouse ldb1 residues 295-339 (Swissprot P70662), residues 46-56 is a linker fusing the two proteins (GGSGGHMGSGG), where the HM is encoded by an NdeI restriction site; and residues 57-182 are from mouse Lhx3 residues 28-153 (Swissprot P50481) ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 182 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 20270.156 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Some cysteine thiols (residues 63,66,87,90,93,110,122,125,147,150,153,173) are ligated to the zinc atoms, as well as two histidine sidechains (ND1 ligated to zinc) and two aspartate sidechains' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes SWS P50481 . 'mouse mouse Lhx3 residues 28-153' . . . . . . . . . . . . . . 6658 1 2 yes SWS P70662 . 'mouse ldb1 residues 295-339' . . . . . . . . . . . . . . 6658 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 . SER . 6658 1 2 . SER . 6658 1 3 . GLN . 6658 1 4 . VAL . 6658 1 5 . PRO . 6658 1 6 . ASP . 6658 1 7 . VAL . 6658 1 8 . MET . 6658 1 9 . VAL . 6658 1 10 . VAL . 6658 1 11 . GLY . 6658 1 12 . GLU . 6658 1 13 . PRO . 6658 1 14 . THR . 6658 1 15 . LEU . 6658 1 16 . MET . 6658 1 17 . GLY . 6658 1 18 . GLY . 6658 1 19 . GLU . 6658 1 20 . PHE . 6658 1 21 . GLY . 6658 1 22 . ASP . 6658 1 23 . GLU . 6658 1 24 . ASP . 6658 1 25 . GLU . 6658 1 26 . ARG . 6658 1 27 . LEU . 6658 1 28 . ILE . 6658 1 29 . THR . 6658 1 30 . ARG . 6658 1 31 . LEU . 6658 1 32 . GLU . 6658 1 33 . ASN . 6658 1 34 . THR . 6658 1 35 . GLN . 6658 1 36 . PHE . 6658 1 37 . ASP . 6658 1 38 . ALA . 6658 1 39 . ALA . 6658 1 40 . ASN . 6658 1 41 . GLY . 6658 1 42 . ILE . 6658 1 43 . ASP . 6658 1 44 . ASP . 6658 1 45 . GLU . 6658 1 46 . GLY . 6658 1 47 . GLY . 6658 1 48 . SER . 6658 1 49 . GLY . 6658 1 50 . GLY . 6658 1 51 . HIS . 6658 1 52 . MET . 6658 1 53 . GLY . 6658 1 54 . SER . 6658 1 55 . GLY . 6658 1 56 . GLY . 6658 1 57 . THR . 6658 1 58 . PRO . 6658 1 59 . GLU . 6658 1 60 . ILE . 6658 1 61 . PRO . 6658 1 62 . MET . 6658 1 63 . CYS . 6658 1 64 . ALA . 6658 1 65 . GLY . 6658 1 66 . CYS . 6658 1 67 . ASP . 6658 1 68 . GLN . 6658 1 69 . HIS . 6658 1 70 . ILE . 6658 1 71 . LEU . 6658 1 72 . ASP . 6658 1 73 . ARG . 6658 1 74 . PHE . 6658 1 75 . ILE . 6658 1 76 . LEU . 6658 1 77 . LYS . 6658 1 78 . ALA . 6658 1 79 . LEU . 6658 1 80 . ASP . 6658 1 81 . ARG . 6658 1 82 . HIS . 6658 1 83 . TRP . 6658 1 84 . HIS . 6658 1 85 . SER . 6658 1 86 . LYS . 6658 1 87 . CYS . 6658 1 88 . LEU . 6658 1 89 . LYS . 6658 1 90 . CYS . 6658 1 91 . SER . 6658 1 92 . ASP . 6658 1 93 . CYS . 6658 1 94 . HIS . 6658 1 95 . VAL . 6658 1 96 . PRO . 6658 1 97 . LEU . 6658 1 98 . ALA . 6658 1 99 . GLU . 6658 1 100 . ARG . 6658 1 101 . CYS . 6658 1 102 . PHE . 6658 1 103 . SER . 6658 1 104 . ARG . 6658 1 105 . GLY . 6658 1 106 . GLU . 6658 1 107 . SER . 6658 1 108 . VAL . 6658 1 109 . TYR . 6658 1 110 . CYS . 6658 1 111 . LYS . 6658 1 112 . ASP . 6658 1 113 . ASP . 6658 1 114 . PHE . 6658 1 115 . PHE . 6658 1 116 . LYS . 6658 1 117 . ARG . 6658 1 118 . PHE . 6658 1 119 . GLY . 6658 1 120 . THR . 6658 1 121 . LYS . 6658 1 122 . CYS . 6658 1 123 . ALA . 6658 1 124 . ALA . 6658 1 125 . CYS . 6658 1 126 . GLN . 6658 1 127 . LEU . 6658 1 128 . GLY . 6658 1 129 . ILE . 6658 1 130 . PRO . 6658 1 131 . PRO . 6658 1 132 . THR . 6658 1 133 . GLN . 6658 1 134 . VAL . 6658 1 135 . VAL . 6658 1 136 . ARG . 6658 1 137 . ARG . 6658 1 138 . ALA . 6658 1 139 . GLN . 6658 1 140 . ASP . 6658 1 141 . PHE . 6658 1 142 . VAL . 6658 1 143 . TYR . 6658 1 144 . HIS . 6658 1 145 . LEU . 6658 1 146 . HIS . 6658 1 147 . CYS . 6658 1 148 . PHE . 6658 1 149 . ALA . 6658 1 150 . CYS . 6658 1 151 . VAL . 6658 1 152 . VAL . 6658 1 153 . CYS . 6658 1 154 . LYS . 6658 1 155 . ARG . 6658 1 156 . GLN . 6658 1 157 . LEU . 6658 1 158 . ALA . 6658 1 159 . THR . 6658 1 160 . GLY . 6658 1 161 . ASP . 6658 1 162 . GLU . 6658 1 163 . PHE . 6658 1 164 . TYR . 6658 1 165 . LEU . 6658 1 166 . MET . 6658 1 167 . GLU . 6658 1 168 . ASP . 6658 1 169 . SER . 6658 1 170 . ARG . 6658 1 171 . LEU . 6658 1 172 . VAL . 6658 1 173 . CYS . 6658 1 174 . LYS . 6658 1 175 . ALA . 6658 1 176 . ASP . 6658 1 177 . TYR . 6658 1 178 . GLU . 6658 1 179 . THR . 6658 1 180 . ALA . 6658 1 181 . LYS . 6658 1 182 . GLN . 6658 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 6658 1 . SER 2 2 6658 1 . GLN 3 3 6658 1 . VAL 4 4 6658 1 . PRO 5 5 6658 1 . ASP 6 6 6658 1 . VAL 7 7 6658 1 . MET 8 8 6658 1 . VAL 9 9 6658 1 . VAL 10 10 6658 1 . GLY 11 11 6658 1 . GLU 12 12 6658 1 . PRO 13 13 6658 1 . THR 14 14 6658 1 . LEU 15 15 6658 1 . MET 16 16 6658 1 . GLY 17 17 6658 1 . GLY 18 18 6658 1 . GLU 19 19 6658 1 . PHE 20 20 6658 1 . GLY 21 21 6658 1 . ASP 22 22 6658 1 . GLU 23 23 6658 1 . ASP 24 24 6658 1 . GLU 25 25 6658 1 . ARG 26 26 6658 1 . LEU 27 27 6658 1 . ILE 28 28 6658 1 . THR 29 29 6658 1 . ARG 30 30 6658 1 . LEU 31 31 6658 1 . GLU 32 32 6658 1 . ASN 33 33 6658 1 . THR 34 34 6658 1 . GLN 35 35 6658 1 . PHE 36 36 6658 1 . ASP 37 37 6658 1 . ALA 38 38 6658 1 . ALA 39 39 6658 1 . ASN 40 40 6658 1 . GLY 41 41 6658 1 . ILE 42 42 6658 1 . ASP 43 43 6658 1 . ASP 44 44 6658 1 . GLU 45 45 6658 1 . GLY 46 46 6658 1 . GLY 47 47 6658 1 . SER 48 48 6658 1 . GLY 49 49 6658 1 . GLY 50 50 6658 1 . HIS 51 51 6658 1 . MET 52 52 6658 1 . GLY 53 53 6658 1 . SER 54 54 6658 1 . GLY 55 55 6658 1 . GLY 56 56 6658 1 . THR 57 57 6658 1 . PRO 58 58 6658 1 . GLU 59 59 6658 1 . ILE 60 60 6658 1 . PRO 61 61 6658 1 . MET 62 62 6658 1 . CYS 63 63 6658 1 . ALA 64 64 6658 1 . GLY 65 65 6658 1 . CYS 66 66 6658 1 . ASP 67 67 6658 1 . GLN 68 68 6658 1 . HIS 69 69 6658 1 . ILE 70 70 6658 1 . LEU 71 71 6658 1 . ASP 72 72 6658 1 . ARG 73 73 6658 1 . PHE 74 74 6658 1 . ILE 75 75 6658 1 . LEU 76 76 6658 1 . LYS 77 77 6658 1 . ALA 78 78 6658 1 . LEU 79 79 6658 1 . ASP 80 80 6658 1 . ARG 81 81 6658 1 . HIS 82 82 6658 1 . TRP 83 83 6658 1 . HIS 84 84 6658 1 . SER 85 85 6658 1 . LYS 86 86 6658 1 . CYS 87 87 6658 1 . LEU 88 88 6658 1 . LYS 89 89 6658 1 . CYS 90 90 6658 1 . SER 91 91 6658 1 . ASP 92 92 6658 1 . CYS 93 93 6658 1 . HIS 94 94 6658 1 . VAL 95 95 6658 1 . PRO 96 96 6658 1 . LEU 97 97 6658 1 . ALA 98 98 6658 1 . GLU 99 99 6658 1 . ARG 100 100 6658 1 . CYS 101 101 6658 1 . PHE 102 102 6658 1 . SER 103 103 6658 1 . ARG 104 104 6658 1 . GLY 105 105 6658 1 . GLU 106 106 6658 1 . SER 107 107 6658 1 . VAL 108 108 6658 1 . TYR 109 109 6658 1 . CYS 110 110 6658 1 . LYS 111 111 6658 1 . ASP 112 112 6658 1 . ASP 113 113 6658 1 . PHE 114 114 6658 1 . PHE 115 115 6658 1 . LYS 116 116 6658 1 . ARG 117 117 6658 1 . PHE 118 118 6658 1 . GLY 119 119 6658 1 . THR 120 120 6658 1 . LYS 121 121 6658 1 . CYS 122 122 6658 1 . ALA 123 123 6658 1 . ALA 124 124 6658 1 . CYS 125 125 6658 1 . GLN 126 126 6658 1 . LEU 127 127 6658 1 . GLY 128 128 6658 1 . ILE 129 129 6658 1 . PRO 130 130 6658 1 . PRO 131 131 6658 1 . THR 132 132 6658 1 . GLN 133 133 6658 1 . VAL 134 134 6658 1 . VAL 135 135 6658 1 . ARG 136 136 6658 1 . ARG 137 137 6658 1 . ALA 138 138 6658 1 . GLN 139 139 6658 1 . ASP 140 140 6658 1 . PHE 141 141 6658 1 . VAL 142 142 6658 1 . TYR 143 143 6658 1 . HIS 144 144 6658 1 . LEU 145 145 6658 1 . HIS 146 146 6658 1 . CYS 147 147 6658 1 . PHE 148 148 6658 1 . ALA 149 149 6658 1 . CYS 150 150 6658 1 . VAL 151 151 6658 1 . VAL 152 152 6658 1 . CYS 153 153 6658 1 . LYS 154 154 6658 1 . ARG 155 155 6658 1 . GLN 156 156 6658 1 . LEU 157 157 6658 1 . ALA 158 158 6658 1 . THR 159 159 6658 1 . GLY 160 160 6658 1 . ASP 161 161 6658 1 . GLU 162 162 6658 1 . PHE 163 163 6658 1 . TYR 164 164 6658 1 . LEU 165 165 6658 1 . MET 166 166 6658 1 . GLU 167 167 6658 1 . ASP 168 168 6658 1 . SER 169 169 6658 1 . ARG 170 170 6658 1 . LEU 171 171 6658 1 . VAL 172 172 6658 1 . CYS 173 173 6658 1 . LYS 174 174 6658 1 . ALA 175 175 6658 1 . ASP 176 176 6658 1 . TYR 177 177 6658 1 . GLU 178 178 6658 1 . THR 179 179 6658 1 . ALA 180 180 6658 1 . LYS 181 181 6658 1 . GLN 182 182 6658 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 6658 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 6658 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6658 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $FLIX3_-_Fusion_of_ldb1-LID_and_Lhx3_LIM_domains . 10090 organism . 'Mus musculus' mouse . . . . Mus musculus . . . . . . . . . . . . . . . . 'ldb1-LID, Lhx3-LIM' . . . . 6658 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 6658 _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 $FLIX3_-_Fusion_of_ldb1-LID_and_Lhx3_LIM_domains . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pGEX-2T . . . . . . 6658 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 6658 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 8 10:36:42 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 6658 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 6658 ZN [Zn++] SMILES CACTVS 3.341 6658 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 6658 ZN [Zn+2] SMILES ACDLabs 10.04 6658 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 6658 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6658 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 6658 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6658 ZN 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 ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6658 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6658 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.75 mM U-[13C, 15N] FLIX3 protein, 20 mM sodium phosphate, 40 mM NaCl, 1 mM DTT, pH 6.8; 90% H2O, 10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O, 10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'FLIX3 - Fusion of ldb1-LID and Lhx3 LIM domains' '[U-99% 13C; U-99% 15N]' . . 1 $FLIX3_-_Fusion_of_ldb1-LID_and_Lhx3_LIM_domains . . 0.75 . . mM . . . . 6658 1 2 'ZINC ION' 'natural abundance' . . . . . . 3 . . mM . . . . 6658 1 3 DSS 'natural abundance' . . . . . . . 15 30 uM . . . . 6658 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 6658 1 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 6658 1 6 'sodium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 6658 1 7 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 6658 1 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 6658 1 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6658 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.2 mM FLIX3 protein, 20 mM sodium phosphate, 40 mM NaCl, 1 mM DTT, pH 6.8; 90% H2O, 10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O, 10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'FLIX3 - Fusion of ldb1-LID and Lhx3 LIM domains' 'natural abundance' . . 1 $FLIX3_-_Fusion_of_ldb1-LID_and_Lhx3_LIM_domains . . 1.2 . . mM . . . . 6658 2 2 'ZINC ION' 'natural abundance' . . . . . . 4.8 . . mM . . . . 6658 2 3 DSS 'natural abundance' . . . . . . . 15 30 uM . . . . 6658 2 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 6658 2 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 6658 2 6 'sodium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 6658 2 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 6658 2 8 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 6658 2 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 6658 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM 10%-13C, U-[15N] FLIX3 protein, 20 mM sodium phosphate, 40 mM NaCl, 1 mM DTT, pH 6.8; 90% H2O, 10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O, 10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'FLIX3 - Fusion of ldb1-LID and Lhx3 LIM domains' '[U-10% 13C; U-99% 15N]' . . 1 $FLIX3_-_Fusion_of_ldb1-LID_and_Lhx3_LIM_domains . . 0.6 . . mM . . . . 6658 3 2 'ZINC ION' 'natural abundance' . . . . . . 2.4 . . mM . . . . 6658 3 3 DSS 'natural abundance' . . . . . . . 15 30 uM . . . . 6658 3 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 6658 3 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 6658 3 6 'sodium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 6658 3 7 D2O '[U-99% 2H]' . . . . . . 90 . . % . . . . 6658 3 8 H2O 'natural abundance' . . . . . . 10 . . % . . . . 6658 3 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 6658 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM U-[15N] FLIX3 protein, 20 mM sodium phosphate, 40 mM NaCl, 1 mM DTT, pH 6.8; 90% H2O, 10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O, 10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'FLIX3 - Fusion of ldb1-LID and Lhx3 LIM domains' '[U-99% 15N]' . . 1 $FLIX3_-_Fusion_of_ldb1-LID_and_Lhx3_LIM_domains . . 0.3 . . mM . . . . 6658 4 2 'ZINC ION' 'natural abundance' . . . . . . 1.2 . . mM . . . . 6658 4 3 DSS 'natural abundance' . . . . . . . 15 30 uM . . . . 6658 4 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 6658 4 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 6658 4 6 'sodium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 6658 4 7 D2O '[U-99% 2H]' . . . . . . 90 . . % . . . . 6658 4 8 H2O 'natural abundance' . . . . . . 10 . . % . . . . 6658 4 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6658 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM U-[13C, 15N] FLIX3 protein, 20 mM sodium phosphate, 40 mM NaCl, 1 mM DTT, pH 6.8; 99% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O, 10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'FLIX3 - Fusion of ldb1-LID and Lhx3 LIM domains' '[U-99% 13C; U-99% 15N]' . . 1 $FLIX3_-_Fusion_of_ldb1-LID_and_Lhx3_LIM_domains . . 0.6 . . mM . . . . 6658 5 2 'ZINC ION' 'natural abundance' . . . . . . 2.4 . . mM . . . . 6658 5 3 DSS 'natural abundance' . . . . . . . 15 30 uM . . . . 6658 5 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 6658 5 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 6658 5 6 'sodium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 6658 5 7 D2O '[U-99% 2H]' . . . . . . 99 . . % . . . . 6658 5 8 H2O 'natural abundance' . . . . . . 1 . . % . . . . 6658 5 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 6658 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 60 . mM 6658 1 pH 6.8 . pH 6658 1 pressure 1 . atm 6658 1 temperature 310 . K 6658 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6658 _Software.ID 1 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 6658 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6658 1 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 6658 _Software.ID 2 _Software.Name ARIA _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 6658 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 6658 2 refinement 6658 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 6658 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 6658 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6658 3 'peak picking' 6658 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 6658 _Software.ID 4 _Software.Name TOPSPIN _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 6658 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6658 4 processing 6658 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 6658 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 6658 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6658 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 6658 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 6658 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_600 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 600 _NMR_spectrometer_list.Entry_ID 6658 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 6658 1 2 spectrometer_2 Bruker Avance . 800 . . . 6658 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 6658 _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 HNCO no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6658 1 2 HNCA no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6658 1 3 HNCACO no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6658 1 4 HNCOCA no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6658 1 5 HCCH-TOCSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6658 1 6 HCCH-COSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6658 1 7 HNHA no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6658 1 8 15N-HSQC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6658 1 9 13C-CT-HSQC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6658 1 10 '2D-homonuclear TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6658 1 11 '2D-homonuclear NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6658 1 12 HNCACB no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 6658 1 13 CBCACONH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 6658 1 14 '3D 15N-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 6658 1 15 '3D 13C-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 6658 1 16 '15N-HSQC (optimised for histidine sidechain J-coupling)' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6658 1 17 '13C-CT-HSQC (10% 13C sample)' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6658 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 6658 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 n/a indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6658 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 6658 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 n/a indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6658 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6658 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 HNCO . . . 6658 1 2 HNCA . . . 6658 1 3 HNCACO . . . 6658 1 4 HNCOCA . . . 6658 1 5 HCCH-TOCSY . . . 6658 1 6 HCCH-COSY . . . 6658 1 7 HNHA . . . 6658 1 8 15N-HSQC . . . 6658 1 9 HNCACB . . . 6658 1 10 13C-CT-HSQC . . . 6658 1 11 CBCACONH . . . 6658 1 12 '3D 15N-separated NOESY' . . . 6658 1 13 '15N-HSQC (optimised for histidine sidechain J-coupling)' . . . 6658 1 14 '3D 13C-separated NOESY' . . . 6658 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 GLN HA H 1 4.388 0.003 . 1 . . . . 3 Q HA . 6658 1 2 . 1 1 3 3 GLN HB2 H 1 2.12 0.007 . 2 . . . . 3 Q HB2 . 6658 1 3 . 1 1 3 3 GLN HB3 H 1 2.004 0.001 . 2 . . . . 3 Q HB3 . 6658 1 4 . 1 1 3 3 GLN HG2 H 1 2.353 0.004 . 2 . . . . 3 Q HG# . 6658 1 5 . 1 1 3 3 GLN HG3 H 1 2.353 0.004 . 2 . . . . 3 Q HG# . 6658 1 6 . 1 1 3 3 GLN CA C 13 55.826 0.035 . 1 . . . . 3 Q CA . 6658 1 7 . 1 1 3 3 GLN CG C 13 33.865 0.014 . 1 . . . . 3 Q CG . 6658 1 8 . 1 1 4 4 VAL H H 1 7.904 0 . 1 . . . . 4 V HN . 6658 1 9 . 1 1 4 4 VAL HA H 1 4.445 0.003 . 1 . . . . 4 V HA . 6658 1 10 . 1 1 4 4 VAL HG11 H 1 0.99 0.005 . 2 . . . . 4 V HG1# . 6658 1 11 . 1 1 4 4 VAL HG12 H 1 0.99 0.005 . 2 . . . . 4 V HG1# . 6658 1 12 . 1 1 4 4 VAL HG13 H 1 0.99 0.005 . 2 . . . . 4 V HG1# . 6658 1 13 . 1 1 4 4 VAL HG21 H 1 0.96 0.005 . 2 . . . . 4 V HG2# . 6658 1 14 . 1 1 4 4 VAL HG22 H 1 0.96 0.005 . 2 . . . . 4 V HG2# . 6658 1 15 . 1 1 4 4 VAL HG23 H 1 0.96 0.005 . 2 . . . . 4 V HG2# . 6658 1 16 . 1 1 4 4 VAL CA C 13 59.835 0.018 . 1 . . . . 4 V CA . 6658 1 17 . 1 1 4 4 VAL CG1 C 13 21.158 0.005 . 1 . . . . 4 V CG1 . 6658 1 18 . 1 1 4 4 VAL CG2 C 13 20.468 0.019 . 1 . . . . 4 V CG2 . 6658 1 19 . 1 1 4 4 VAL N N 15 120.739 0 . 1 . . . . 4 V N . 6658 1 20 . 1 1 5 5 PRO HA H 1 4.514 0.004 . 1 . . . . 5 P HA . 6658 1 21 . 1 1 5 5 PRO HB2 H 1 2.355 0.004 . 1 . . . . 5 P HB2 . 6658 1 22 . 1 1 5 5 PRO HB3 H 1 1.987 0.006 . 1 . . . . 5 P HB3 . 6658 1 23 . 1 1 5 5 PRO HD2 H 1 3.631 0.006 . 1 . . . . 5 P HD2 . 6658 1 24 . 1 1 5 5 PRO HD3 H 1 3.829 0.012 . 1 . . . . 5 P HD3 . 6658 1 25 . 1 1 5 5 PRO HG2 H 1 1.938 0.008 . 1 . . . . 5 P HG2 . 6658 1 26 . 1 1 5 5 PRO HG3 H 1 2.096 0.005 . 1 . . . . 5 P HG3 . 6658 1 27 . 1 1 5 5 PRO CA C 13 63.058 0.088 . 1 . . . . 5 P CA . 6658 1 28 . 1 1 5 5 PRO CB C 13 32.284 0.096 . 1 . . . . 5 P CB . 6658 1 29 . 1 1 5 5 PRO CD C 13 50.986 0.022 . 1 . . . . 5 P CD . 6658 1 30 . 1 1 5 5 PRO CG C 13 27.287 0.024 . 1 . . . . 5 P CG . 6658 1 31 . 1 1 6 6 ASP H H 1 8.228 0.103 . 1 . . . . 6 D HN . 6658 1 32 . 1 1 6 6 ASP HA H 1 4.694 0.006 . 1 . . . . 6 D HA . 6658 1 33 . 1 1 6 6 ASP HB2 H 1 2.632 0.01 . 2 . . . . 6 D HB2 . 6658 1 34 . 1 1 6 6 ASP HB3 H 1 2.498 0.009 . 2 . . . . 6 D HB3 . 6658 1 35 . 1 1 6 6 ASP CA C 13 53.824 0.043 . 1 . . . . 6 D CA . 6658 1 36 . 1 1 6 6 ASP CB C 13 42.083 0.044 . 1 . . . . 6 D CB . 6658 1 37 . 1 1 6 6 ASP N N 15 120.455 0.043 . 1 . . . . 6 D N . 6658 1 38 . 1 1 7 7 VAL H H 1 7.892 0.009 . 1 . . . . 7 V HN . 6658 1 39 . 1 1 7 7 VAL HA H 1 3.138 0.006 . 1 . . . . 7 V HA . 6658 1 40 . 1 1 7 7 VAL HB H 1 1.676 0.005 . 1 . . . . 7 V HB . 6658 1 41 . 1 1 7 7 VAL HG11 H 1 0.644 0.006 . 2 . . . . 7 V HG1# . 6658 1 42 . 1 1 7 7 VAL HG12 H 1 0.644 0.006 . 2 . . . . 7 V HG1# . 6658 1 43 . 1 1 7 7 VAL HG13 H 1 0.644 0.006 . 2 . . . . 7 V HG1# . 6658 1 44 . 1 1 7 7 VAL HG21 H 1 0.566 0.01 . 2 . . . . 7 V HG2# . 6658 1 45 . 1 1 7 7 VAL HG22 H 1 0.566 0.01 . 2 . . . . 7 V HG2# . 6658 1 46 . 1 1 7 7 VAL HG23 H 1 0.566 0.01 . 2 . . . . 7 V HG2# . 6658 1 47 . 1 1 7 7 VAL C C 13 174.559 0.105 . 1 . . . . 7 V C . 6658 1 48 . 1 1 7 7 VAL CA C 13 61.931 0.076 . 1 . . . . 7 V CA . 6658 1 49 . 1 1 7 7 VAL CB C 13 32.103 0.083 . 1 . . . . 7 V CB . 6658 1 50 . 1 1 7 7 VAL CG1 C 13 20.158 0.119 . 2 . . . . 7 V CG1 . 6658 1 51 . 1 1 7 7 VAL CG2 C 13 22.244 0.059 . 2 . . . . 7 V CG2 . 6658 1 52 . 1 1 7 7 VAL N N 15 121.676 0.061 . 1 . . . . 7 V N . 6658 1 53 . 1 1 8 8 MET H H 1 8.339 0.005 . 1 . . . . 8 M HN . 6658 1 54 . 1 1 8 8 MET HA H 1 4.402 0.005 . 1 . . . . 8 M HA . 6658 1 55 . 1 1 8 8 MET HB2 H 1 1.498 0.008 . 2 . . . . 8 M HB2 . 6658 1 56 . 1 1 8 8 MET HB3 H 1 0.361 0.007 . 2 . . . . 8 M HB3 . 6658 1 57 . 1 1 8 8 MET HE1 H 1 2.087 0.003 . 1 . . . . 8 M HE# . 6658 1 58 . 1 1 8 8 MET HE2 H 1 2.087 0.003 . 1 . . . . 8 M HE# . 6658 1 59 . 1 1 8 8 MET HE3 H 1 2.087 0.003 . 1 . . . . 8 M HE# . 6658 1 60 . 1 1 8 8 MET HG2 H 1 2.254 0.007 . 2 . . . . 8 M HG2 . 6658 1 61 . 1 1 8 8 MET HG3 H 1 2.212 0.011 . 2 . . . . 8 M HG3 . 6658 1 62 . 1 1 8 8 MET C C 13 173.436 0.036 . 1 . . . . 8 M C . 6658 1 63 . 1 1 8 8 MET CA C 13 54.136 0.076 . 1 . . . . 8 M CA . 6658 1 64 . 1 1 8 8 MET CB C 13 35.7 0.103 . 1 . . . . 8 M CB . 6658 1 65 . 1 1 8 8 MET CE C 13 17.76 0.026 . 1 . . . . 8 M CE . 6658 1 66 . 1 1 8 8 MET CG C 13 32.649 0.071 . 1 . . . . 8 M CG . 6658 1 67 . 1 1 8 8 MET N N 15 126.592 0.077 . 1 . . . . 8 M N . 6658 1 68 . 1 1 9 9 VAL H H 1 7.976 0.004 . 1 . . . . 9 V HN . 6658 1 69 . 1 1 9 9 VAL HA H 1 4.987 0.007 . 1 . . . . 9 V HA . 6658 1 70 . 1 1 9 9 VAL HB H 1 1.794 0.005 . 1 . . . . 9 V HB . 6658 1 71 . 1 1 9 9 VAL HG11 H 1 0.873 0.005 . 2 . . . . 9 V HG1# . 6658 1 72 . 1 1 9 9 VAL HG12 H 1 0.873 0.005 . 2 . . . . 9 V HG1# . 6658 1 73 . 1 1 9 9 VAL HG13 H 1 0.873 0.005 . 2 . . . . 9 V HG1# . 6658 1 74 . 1 1 9 9 VAL C C 13 177.599 0.095 . 1 . . . . 9 V C . 6658 1 75 . 1 1 9 9 VAL CA C 13 60.315 0.069 . 1 . . . . 9 V CA . 6658 1 76 . 1 1 9 9 VAL CB C 13 34.294 0.065 . 1 . . . . 9 V CB . 6658 1 77 . 1 1 9 9 VAL CG1 C 13 21.376 0.057 . 2 . . . . 9 V CG1 . 6658 1 78 . 1 1 9 9 VAL N N 15 117.978 0.063 . 1 . . . . 9 V N . 6658 1 79 . 1 1 10 10 VAL H H 1 9.214 0.006 . 1 . . . . 10 V HN . 6658 1 80 . 1 1 10 10 VAL HA H 1 3.872 0.007 . 1 . . . . 10 V HA . 6658 1 81 . 1 1 10 10 VAL HB H 1 2.42 0.01 . 1 . . . . 10 V HB . 6658 1 82 . 1 1 10 10 VAL HG11 H 1 0.779 0.009 . 2 . . . . 10 V HG1# . 6658 1 83 . 1 1 10 10 VAL HG12 H 1 0.779 0.009 . 2 . . . . 10 V HG1# . 6658 1 84 . 1 1 10 10 VAL HG13 H 1 0.779 0.009 . 2 . . . . 10 V HG1# . 6658 1 85 . 1 1 10 10 VAL HG21 H 1 1.069 0.013 . 2 . . . . 10 V HG2# . 6658 1 86 . 1 1 10 10 VAL HG22 H 1 1.069 0.013 . 2 . . . . 10 V HG2# . 6658 1 87 . 1 1 10 10 VAL HG23 H 1 1.069 0.013 . 2 . . . . 10 V HG2# . 6658 1 88 . 1 1 10 10 VAL C C 13 177.923 0.072 . 1 . . . . 10 V C . 6658 1 89 . 1 1 10 10 VAL CA C 13 64.495 0.117 . 1 . . . . 10 V CA . 6658 1 90 . 1 1 10 10 VAL CB C 13 31.936 0.095 . 1 . . . . 10 V CB . 6658 1 91 . 1 1 10 10 VAL CG1 C 13 22.867 0.066 . 2 . . . . 10 V CG1 . 6658 1 92 . 1 1 10 10 VAL CG2 C 13 24.901 0.102 . 2 . . . . 10 V CG2 . 6658 1 93 . 1 1 10 10 VAL N N 15 128.931 0.092 . 1 . . . . 10 V N . 6658 1 94 . 1 1 11 11 GLY H H 1 8.934 0.005 . 1 . . . . 11 G HN . 6658 1 95 . 1 1 11 11 GLY HA2 H 1 3.885 0.003 . 2 . . . . 11 G HA2 . 6658 1 96 . 1 1 11 11 GLY HA3 H 1 4.495 0.007 . 2 . . . . 11 G HA3 . 6658 1 97 . 1 1 11 11 GLY C C 13 173.279 0.06 . 1 . . . . 11 G C . 6658 1 98 . 1 1 11 11 GLY CA C 13 43.947 0.093 . 1 . . . . 11 G CA . 6658 1 99 . 1 1 11 11 GLY N N 15 118.67 0.05 . 1 . . . . 11 G N . 6658 1 100 . 1 1 12 12 GLU H H 1 8.559 0.009 . 1 . . . . 12 E HN . 6658 1 101 . 1 1 12 12 GLU HA H 1 4.373 0.01 . 1 . . . . 12 E HA . 6658 1 102 . 1 1 12 12 GLU HB2 H 1 2.074 0.015 . 2 . . . . 12 E HB2 . 6658 1 103 . 1 1 12 12 GLU HB3 H 1 1.888 0.005 . 2 . . . . 12 E HB3 . 6658 1 104 . 1 1 12 12 GLU HG2 H 1 2.392 0.005 . 2 . . . . 12 E HG2 . 6658 1 105 . 1 1 12 12 GLU HG3 H 1 2.369 0.013 . 2 . . . . 12 E HG3 . 6658 1 106 . 1 1 12 12 GLU C C 13 174.566 0 . 1 . . . . 12 E C . 6658 1 107 . 1 1 12 12 GLU CA C 13 55.275 0.058 . 1 . . . . 12 E CA . 6658 1 108 . 1 1 12 12 GLU CB C 13 28.911 0.047 . 1 . . . . 12 E CB . 6658 1 109 . 1 1 12 12 GLU CG C 13 35.854 0.044 . 1 . . . . 12 E CG . 6658 1 110 . 1 1 12 12 GLU N N 15 119.935 0.075 . 1 . . . . 12 E N . 6658 1 111 . 1 1 13 13 PRO HA H 1 4.68 0.008 . 1 . . . . 13 P HA . 6658 1 112 . 1 1 13 13 PRO HB2 H 1 1.934 0.005 . 2 . . . . 13 P HB2 . 6658 1 113 . 1 1 13 13 PRO HB3 H 1 1.795 0.004 . 2 . . . . 13 P HB3 . 6658 1 114 . 1 1 13 13 PRO HD2 H 1 3.548 0.004 . 2 . . . . 13 P HD2 . 6658 1 115 . 1 1 13 13 PRO HD3 H 1 3.477 0.007 . 2 . . . . 13 P HD3 . 6658 1 116 . 1 1 13 13 PRO HG2 H 1 2.08 0.004 . 2 . . . . 13 P HG2 . 6658 1 117 . 1 1 13 13 PRO HG3 H 1 1.597 0.006 . 2 . . . . 13 P HG3 . 6658 1 118 . 1 1 13 13 PRO C C 13 175.997 0.162 . 1 . . . . 13 P C . 6658 1 119 . 1 1 13 13 PRO CA C 13 62.88 0.079 . 1 . . . . 13 P CA . 6658 1 120 . 1 1 13 13 PRO CB C 13 32.513 0.11 . 1 . . . . 13 P CB . 6658 1 121 . 1 1 13 13 PRO CD C 13 50.206 0.004 . 1 . . . . 13 P CD . 6658 1 122 . 1 1 13 13 PRO CG C 13 27.337 0.069 . 1 . . . . 13 P CG . 6658 1 123 . 1 1 14 14 THR H H 1 8.506 0.006 . 1 . . . . 14 T HN . 6658 1 124 . 1 1 14 14 THR HA H 1 4.686 0.007 . 1 . . . . 14 T HA . 6658 1 125 . 1 1 14 14 THR HB H 1 4.155 0.01 . 1 . . . . 14 T HB . 6658 1 126 . 1 1 14 14 THR HG21 H 1 1.136 0.014 . 1 . . . . 14 T HG2# . 6658 1 127 . 1 1 14 14 THR HG22 H 1 1.136 0.014 . 1 . . . . 14 T HG2# . 6658 1 128 . 1 1 14 14 THR HG23 H 1 1.136 0.014 . 1 . . . . 14 T HG2# . 6658 1 129 . 1 1 14 14 THR C C 13 173.098 0.06 . 1 . . . . 14 T C . 6658 1 130 . 1 1 14 14 THR CA C 13 59.174 0.067 . 1 . . . . 14 T CA . 6658 1 131 . 1 1 14 14 THR CB C 13 72.231 0.069 . 1 . . . . 14 T CB . 6658 1 132 . 1 1 14 14 THR CG2 C 13 21.258 0.04 . 1 . . . . 14 T CG2 . 6658 1 133 . 1 1 14 14 THR N N 15 112.692 0.113 . 1 . . . . 14 T N . 6658 1 134 . 1 1 15 15 LEU H H 1 8.3 0.005 . 1 . . . . 15 L HN . 6658 1 135 . 1 1 15 15 LEU HA H 1 4.419 0.008 . 1 . . . . 15 L HA . 6658 1 136 . 1 1 15 15 LEU HB2 H 1 1.602 0.01 . 2 . . . . 15 L HB2 . 6658 1 137 . 1 1 15 15 LEU HB3 H 1 1.413 0.006 . 2 . . . . 15 L HB3 . 6658 1 138 . 1 1 15 15 LEU HD11 H 1 0.778 0.006 . 2 . . . . 15 L HD1# . 6658 1 139 . 1 1 15 15 LEU HD12 H 1 0.778 0.006 . 2 . . . . 15 L HD1# . 6658 1 140 . 1 1 15 15 LEU HD13 H 1 0.778 0.006 . 2 . . . . 15 L HD1# . 6658 1 141 . 1 1 15 15 LEU HD21 H 1 0.764 0.003 . 2 . . . . 15 L HD2# . 6658 1 142 . 1 1 15 15 LEU HD22 H 1 0.764 0.003 . 2 . . . . 15 L HD2# . 6658 1 143 . 1 1 15 15 LEU HD23 H 1 0.764 0.003 . 2 . . . . 15 L HD2# . 6658 1 144 . 1 1 15 15 LEU HG H 1 0.863 0.005 . 1 . . . . 15 L HG . 6658 1 145 . 1 1 15 15 LEU C C 13 179.013 0.049 . 1 . . . . 15 L C . 6658 1 146 . 1 1 15 15 LEU CA C 13 55.242 0.055 . 1 . . . . 15 L CA . 6658 1 147 . 1 1 15 15 LEU CB C 13 42.619 0.06 . 1 . . . . 15 L CB . 6658 1 148 . 1 1 15 15 LEU CD1 C 13 24.181 0.09 . 2 . . . . 15 L CD1 . 6658 1 149 . 1 1 15 15 LEU CD2 C 13 21.221 0.057 . 2 . . . . 15 L CD2 . 6658 1 150 . 1 1 15 15 LEU CG C 13 25.025 0.025 . 1 . . . . 15 L CG . 6658 1 151 . 1 1 15 15 LEU N N 15 121.861 0.057 . 1 . . . . 15 L N . 6658 1 152 . 1 1 16 16 MET H H 1 8.827 0.012 . 1 . . . . 16 M HN . 6658 1 153 . 1 1 16 16 MET HA H 1 4.125 0.016 . 1 . . . . 16 M HA . 6658 1 154 . 1 1 16 16 MET HB2 H 1 2.308 0.02 . 2 . . . . 16 M HB2 . 6658 1 155 . 1 1 16 16 MET HB3 H 1 1.882 0.006 . 2 . . . . 16 M HB3 . 6658 1 156 . 1 1 16 16 MET HE1 H 1 2.042 0.003 . 1 . . . . 16 M HE# . 6658 1 157 . 1 1 16 16 MET HE2 H 1 2.042 0.003 . 1 . . . . 16 M HE# . 6658 1 158 . 1 1 16 16 MET HE3 H 1 2.042 0.003 . 1 . . . . 16 M HE# . 6658 1 159 . 1 1 16 16 MET HG2 H 1 1.663 0.009 . 2 . . . . 16 M HG2 . 6658 1 160 . 1 1 16 16 MET HG3 H 1 2.018 0.019 . 2 . . . . 16 M HG3 . 6658 1 161 . 1 1 16 16 MET C C 13 177.47 0.098 . 1 . . . . 16 M C . 6658 1 162 . 1 1 16 16 MET CA C 13 57.892 0.082 . 1 . . . . 16 M CA . 6658 1 163 . 1 1 16 16 MET CB C 13 33.885 0.077 . 1 . . . . 16 M CB . 6658 1 164 . 1 1 16 16 MET CE C 13 19.401 0.011 . 1 . . . . 16 M CE . 6658 1 165 . 1 1 16 16 MET CG C 13 31.402 0.089 . 1 . . . . 16 M CG . 6658 1 166 . 1 1 16 16 MET N N 15 125.453 0.076 . 1 . . . . 16 M N . 6658 1 167 . 1 1 17 17 GLY H H 1 8.547 0.007 . 1 . . . . 17 G HN . 6658 1 168 . 1 1 17 17 GLY HA3 H 1 4.665 0.005 . 2 . . . . 17 G HA3 . 6658 1 169 . 1 1 17 17 GLY C C 13 173.208 0.014 . 1 . . . . 17 G C . 6658 1 170 . 1 1 17 17 GLY CA C 13 44.804 0.057 . 1 . . . . 17 G CA . 6658 1 171 . 1 1 17 17 GLY N N 15 105.745 0.065 . 1 . . . . 17 G N . 6658 1 172 . 1 1 18 18 GLY H H 1 8.122 0.006 . 1 . . . . 18 G HN . 6658 1 173 . 1 1 18 18 GLY HA2 H 1 4.2 0.014 . 2 . . . . 18 G HA2 . 6658 1 174 . 1 1 18 18 GLY HA3 H 1 3.848 0.008 . 2 . . . . 18 G HA3 . 6658 1 175 . 1 1 18 18 GLY C C 13 174.176 0.046 . 1 . . . . 18 G C . 6658 1 176 . 1 1 18 18 GLY CA C 13 45.047 0.077 . 1 . . . . 18 G CA . 6658 1 177 . 1 1 18 18 GLY N N 15 107.162 0.064 . 1 . . . . 18 G N . 6658 1 178 . 1 1 19 19 GLU H H 1 8.352 0.007 . 1 . . . . 19 E HN . 6658 1 179 . 1 1 19 19 GLU HA H 1 4.343 0.012 . 1 . . . . 19 E HA . 6658 1 180 . 1 1 19 19 GLU HB2 H 1 2.069 0.005 . 2 . . . . 19 E HB2 . 6658 1 181 . 1 1 19 19 GLU HB3 H 1 1.912 0.006 . 2 . . . . 19 E HB3 . 6658 1 182 . 1 1 19 19 GLU HG3 H 1 2.199 0.001 . 2 . . . . 19 E HG3 . 6658 1 183 . 1 1 19 19 GLU C C 13 176.063 0.023 . 1 . . . . 19 E C . 6658 1 184 . 1 1 19 19 GLU CA C 13 56.688 0.063 . 1 . . . . 19 E CA . 6658 1 185 . 1 1 19 19 GLU CB C 13 30.326 0.084 . 1 . . . . 19 E CB . 6658 1 186 . 1 1 19 19 GLU CG C 13 36.264 0.014 . 1 . . . . 19 E CG . 6658 1 187 . 1 1 19 19 GLU N N 15 120.107 0.055 . 1 . . . . 19 E N . 6658 1 188 . 1 1 20 20 PHE H H 1 8.126 0.006 . 1 . . . . 20 F HN . 6658 1 189 . 1 1 20 20 PHE HA H 1 4.751 0.002 . 1 . . . . 20 F HA . 6658 1 190 . 1 1 20 20 PHE HB2 H 1 3.292 0.004 . 2 . . . . 20 F HB2 . 6658 1 191 . 1 1 20 20 PHE HB3 H 1 3.217 0.008 . 2 . . . . 20 F HB3 . 6658 1 192 . 1 1 20 20 PHE HD1 H 1 7.353 0.011 . 1 . . . . 20 F HD# . 6658 1 193 . 1 1 20 20 PHE HD2 H 1 7.353 0.011 . 1 . . . . 20 F HD# . 6658 1 194 . 1 1 20 20 PHE HE1 H 1 7.202 0.003 . 1 . . . . 20 F HE# . 6658 1 195 . 1 1 20 20 PHE HE2 H 1 7.202 0.003 . 1 . . . . 20 F HE# . 6658 1 196 . 1 1 20 20 PHE HZ H 1 7.128 0.011 . 1 . . . . 20 F HZ . 6658 1 197 . 1 1 20 20 PHE C C 13 175.72 0.002 . 1 . . . . 20 F C . 6658 1 198 . 1 1 20 20 PHE CA C 13 58.142 0.077 . 1 . . . . 20 F CA . 6658 1 199 . 1 1 20 20 PHE CB C 13 40.046 0.057 . 1 . . . . 20 F CB . 6658 1 200 . 1 1 20 20 PHE CD1 C 13 132.062 0.021 . 1 . . . . 20 F CD# . 6658 1 201 . 1 1 20 20 PHE CD2 C 13 132.062 0.021 . 1 . . . . 20 F CD# . 6658 1 202 . 1 1 20 20 PHE CE1 C 13 131.447 0.039 . 1 . . . . 20 F CE# . 6658 1 203 . 1 1 20 20 PHE CE2 C 13 131.447 0.039 . 1 . . . . 20 F CE# . 6658 1 204 . 1 1 20 20 PHE N N 15 120.819 0.049 . 1 . . . . 20 F N . 6658 1 205 . 1 1 21 21 GLY H H 1 8.608 0.006 . 1 . . . . 21 G HN . 6658 1 206 . 1 1 21 21 GLY HA2 H 1 4.099 0.014 . 2 . . . . 21 G HA2 . 6658 1 207 . 1 1 21 21 GLY C C 13 175.044 0.01 . 1 . . . . 21 G C . 6658 1 208 . 1 1 21 21 GLY CA C 13 45.601 0.072 . 1 . . . . 21 G CA . 6658 1 209 . 1 1 21 21 GLY N N 15 111.091 0.078 . 1 . . . . 21 G N . 6658 1 210 . 1 1 22 22 ASP H H 1 8.304 0.004 . 1 . . . . 22 D HN . 6658 1 211 . 1 1 22 22 ASP HA H 1 4.478 0.009 . 1 . . . . 22 D HA . 6658 1 212 . 1 1 22 22 ASP HB2 H 1 2.731 0.006 . 1 . . . . 22 D HB# . 6658 1 213 . 1 1 22 22 ASP HB3 H 1 2.731 0.006 . 1 . . . . 22 D HB# . 6658 1 214 . 1 1 22 22 ASP C C 13 178.357 0.063 . 1 . . . . 22 D C . 6658 1 215 . 1 1 22 22 ASP CA C 13 56.624 0.071 . 1 . . . . 22 D CA . 6658 1 216 . 1 1 22 22 ASP CB C 13 40.672 0.094 . 1 . . . . 22 D CB . 6658 1 217 . 1 1 22 22 ASP N N 15 120.851 0.084 . 1 . . . . 22 D N . 6658 1 218 . 1 1 23 23 GLU H H 1 8.825 0.017 . 1 . . . . 23 E HN . 6658 1 219 . 1 1 23 23 GLU HA H 1 4.228 0.005 . 1 . . . . 23 E HA . 6658 1 220 . 1 1 23 23 GLU HB2 H 1 2.124 0.006 . 2 . . . . 23 E HB2 . 6658 1 221 . 1 1 23 23 GLU HB3 H 1 2.036 0.023 . 2 . . . . 23 E HB3 . 6658 1 222 . 1 1 23 23 GLU HG2 H 1 2.329 0.007 . 2 . . . . 23 E HG2 . 6658 1 223 . 1 1 23 23 GLU HG3 H 1 2.228 0.011 . 2 . . . . 23 E HG3 . 6658 1 224 . 1 1 23 23 GLU C C 13 176.904 0.063 . 1 . . . . 23 E C . 6658 1 225 . 1 1 23 23 GLU CA C 13 58.088 0.088 . 1 . . . . 23 E CA . 6658 1 226 . 1 1 23 23 GLU CB C 13 29.303 0.084 . 1 . . . . 23 E CB . 6658 1 227 . 1 1 23 23 GLU CG C 13 36.473 0.02 . 1 . . . . 23 E CG . 6658 1 228 . 1 1 23 23 GLU N N 15 118.14 0.061 . 1 . . . . 23 E N . 6658 1 229 . 1 1 24 24 ASP H H 1 7.849 0.011 . 1 . . . . 24 D HN . 6658 1 230 . 1 1 24 24 ASP HA H 1 4.805 0.01 . 1 . . . . 24 D HA . 6658 1 231 . 1 1 24 24 ASP HB2 H 1 2.933 0.01 . 2 . . . . 24 D HB2 . 6658 1 232 . 1 1 24 24 ASP HB3 H 1 2.502 0.005 . 2 . . . . 24 D HB3 . 6658 1 233 . 1 1 24 24 ASP C C 13 174.661 0.052 . 1 . . . . 24 D C . 6658 1 234 . 1 1 24 24 ASP CA C 13 55.068 0.049 . 1 . . . . 24 D CA . 6658 1 235 . 1 1 24 24 ASP CB C 13 42.974 0.096 . 1 . . . . 24 D CB . 6658 1 236 . 1 1 24 24 ASP N N 15 118.773 0.06 . 1 . . . . 24 D N . 6658 1 237 . 1 1 25 25 GLU H H 1 7.293 0.006 . 1 . . . . 25 E HN . 6658 1 238 . 1 1 25 25 GLU HA H 1 3.538 0.007 . 1 . . . . 25 E HA . 6658 1 239 . 1 1 25 25 GLU HB2 H 1 1.8 0.009 . 2 . . . . 25 E HB2 . 6658 1 240 . 1 1 25 25 GLU HB3 H 1 1.638 0.014 . 2 . . . . 25 E HB3 . 6658 1 241 . 1 1 25 25 GLU HG2 H 1 1.464 0.007 . 2 . . . . 25 E HG2 . 6658 1 242 . 1 1 25 25 GLU HG3 H 1 1.68 0.005 . 2 . . . . 25 E HG3 . 6658 1 243 . 1 1 25 25 GLU C C 13 176.13 0.108 . 1 . . . . 25 E C . 6658 1 244 . 1 1 25 25 GLU CA C 13 56.311 0.044 . 1 . . . . 25 E CA . 6658 1 245 . 1 1 25 25 GLU CB C 13 30.654 0.093 . 1 . . . . 25 E CB . 6658 1 246 . 1 1 25 25 GLU CG C 13 36.906 0.064 . 1 . . . . 25 E CG . 6658 1 247 . 1 1 25 25 GLU N N 15 120.921 0.06 . 1 . . . . 25 E N . 6658 1 248 . 1 1 26 26 ARG H H 1 8.787 0.006 . 1 . . . . 26 R HN . 6658 1 249 . 1 1 26 26 ARG HA H 1 4.547 0.019 . 1 . . . . 26 R HA . 6658 1 250 . 1 1 26 26 ARG HB2 H 1 1.706 0.007 . 2 . . . . 26 R HB2 . 6658 1 251 . 1 1 26 26 ARG HB3 H 1 1.62 0.004 . 2 . . . . 26 R HB3 . 6658 1 252 . 1 1 26 26 ARG HD2 H 1 2.841 0.005 . 2 . . . . 26 R HD2 . 6658 1 253 . 1 1 26 26 ARG HD3 H 1 2.439 0.005 . 2 . . . . 26 R HD3 . 6658 1 254 . 1 1 26 26 ARG HG2 H 1 1.305 0.005 . 2 . . . . 26 R HG2 . 6658 1 255 . 1 1 26 26 ARG HG3 H 1 1.188 0.009 . 2 . . . . 26 R HG3 . 6658 1 256 . 1 1 26 26 ARG C C 13 174.982 0.083 . 1 . . . . 26 R C . 6658 1 257 . 1 1 26 26 ARG CA C 13 52.737 0.059 . 1 . . . . 26 R CA . 6658 1 258 . 1 1 26 26 ARG CB C 13 32.856 0.063 . 1 . . . . 26 R CB . 6658 1 259 . 1 1 26 26 ARG CD C 13 42.163 0.029 . 1 . . . . 26 R CD . 6658 1 260 . 1 1 26 26 ARG CG C 13 26.849 0.025 . 1 . . . . 26 R CG . 6658 1 261 . 1 1 26 26 ARG N N 15 126.006 0.057 . 1 . . . . 26 R N . 6658 1 262 . 1 1 27 27 LEU H H 1 8.343 0.011 . 1 . . . . 27 L HN . 6658 1 263 . 1 1 27 27 LEU HA H 1 4.405 0.006 . 1 . . . . 27 L HA . 6658 1 264 . 1 1 27 27 LEU HB2 H 1 1.648 0.007 . 2 . . . . 27 L HB2 . 6658 1 265 . 1 1 27 27 LEU HB3 H 1 1.479 0.011 . 2 . . . . 27 L HB3 . 6658 1 266 . 1 1 27 27 LEU HD11 H 1 0.856 0.013 . 2 . . . . 27 L HD1# . 6658 1 267 . 1 1 27 27 LEU HD12 H 1 0.856 0.013 . 2 . . . . 27 L HD1# . 6658 1 268 . 1 1 27 27 LEU HD13 H 1 0.856 0.013 . 2 . . . . 27 L HD1# . 6658 1 269 . 1 1 27 27 LEU HD21 H 1 0.922 0.006 . 2 . . . . 27 L HD2# . 6658 1 270 . 1 1 27 27 LEU HD22 H 1 0.922 0.006 . 2 . . . . 27 L HD2# . 6658 1 271 . 1 1 27 27 LEU HD23 H 1 0.922 0.006 . 2 . . . . 27 L HD2# . 6658 1 272 . 1 1 27 27 LEU HG H 1 1.642 0.005 . 1 . . . . 27 L HG . 6658 1 273 . 1 1 27 27 LEU C C 13 176.956 0.011 . 1 . . . . 27 L C . 6658 1 274 . 1 1 27 27 LEU CA C 13 55.111 0.044 . 1 . . . . 27 L CA . 6658 1 275 . 1 1 27 27 LEU CB C 13 42.587 0.055 . 1 . . . . 27 L CB . 6658 1 276 . 1 1 27 27 LEU CD1 C 13 23.528 0.051 . 2 . . . . 27 L CD1 . 6658 1 277 . 1 1 27 27 LEU CD2 C 13 24.546 0.034 . 2 . . . . 27 L CD2 . 6658 1 278 . 1 1 27 27 LEU CG C 13 27.23 0.058 . 1 . . . . 27 L CG . 6658 1 279 . 1 1 27 27 LEU N N 15 122.658 0.096 . 1 . . . . 27 L N . 6658 1 280 . 1 1 28 28 ILE H H 1 7.648 0.01 . 1 . . . . 28 I HN . 6658 1 281 . 1 1 28 28 ILE HA H 1 4.472 0.005 . 1 . . . . 28 I HA . 6658 1 282 . 1 1 28 28 ILE HB H 1 1.229 0.005 . 1 . . . . 28 I HB . 6658 1 283 . 1 1 28 28 ILE HD11 H 1 0.247 0.006 . 1 . . . . 28 I HD1# . 6658 1 284 . 1 1 28 28 ILE HD12 H 1 0.247 0.006 . 1 . . . . 28 I HD1# . 6658 1 285 . 1 1 28 28 ILE HD13 H 1 0.247 0.006 . 1 . . . . 28 I HD1# . 6658 1 286 . 1 1 28 28 ILE HG12 H 1 1.23 0.008 . 2 . . . . 28 I HG12 . 6658 1 287 . 1 1 28 28 ILE HG13 H 1 0.492 0.007 . 2 . . . . 28 I HG13 . 6658 1 288 . 1 1 28 28 ILE HG21 H 1 0.648 0.005 . 1 . . . . 28 I HG2# . 6658 1 289 . 1 1 28 28 ILE HG22 H 1 0.648 0.005 . 1 . . . . 28 I HG2# . 6658 1 290 . 1 1 28 28 ILE HG23 H 1 0.648 0.005 . 1 . . . . 28 I HG2# . 6658 1 291 . 1 1 28 28 ILE C C 13 175.65 0 . 1 . . . . 28 I C . 6658 1 292 . 1 1 28 28 ILE CA C 13 60.527 0.049 . 1 . . . . 28 I CA . 6658 1 293 . 1 1 28 28 ILE CB C 13 39.621 0.065 . 1 . . . . 28 I CB . 6658 1 294 . 1 1 28 28 ILE CD1 C 13 14.324 0.047 . 1 . . . . 28 I CD1 . 6658 1 295 . 1 1 28 28 ILE CG1 C 13 27.184 0.007 . 1 . . . . 28 I CG1 . 6658 1 296 . 1 1 28 28 ILE CG2 C 13 18.565 0.069 . 1 . . . . 28 I CG2 . 6658 1 297 . 1 1 28 28 ILE N N 15 123.63 0.085 . 1 . . . . 28 I N . 6658 1 298 . 1 1 29 29 THR H H 1 8.858 0.006 . 1 . . . . 29 T HN . 6658 1 299 . 1 1 29 29 THR HA H 1 4.63 0.002 . 1 . . . . 29 T HA . 6658 1 300 . 1 1 29 29 THR HB H 1 4.071 0.007 . 1 . . . . 29 T HB . 6658 1 301 . 1 1 29 29 THR HG21 H 1 1.223 0.005 . 1 . . . . 29 T HG2# . 6658 1 302 . 1 1 29 29 THR HG22 H 1 1.223 0.005 . 1 . . . . 29 T HG2# . 6658 1 303 . 1 1 29 29 THR HG23 H 1 1.223 0.005 . 1 . . . . 29 T HG2# . 6658 1 304 . 1 1 29 29 THR C C 13 172.459 0.018 . 1 . . . . 29 T C . 6658 1 305 . 1 1 29 29 THR CA C 13 61.047 0.08 . 1 . . . . 29 T CA . 6658 1 306 . 1 1 29 29 THR CB C 13 71.149 0.061 . 1 . . . . 29 T CB . 6658 1 307 . 1 1 29 29 THR CG2 C 13 21.865 0.066 . 1 . . . . 29 T CG2 . 6658 1 308 . 1 1 29 29 THR N N 15 122.954 0.072 . 1 . . . . 29 T N . 6658 1 309 . 1 1 30 30 ARG H H 1 8.718 0.003 . 1 . . . . 30 R HN . 6658 1 310 . 1 1 30 30 ARG HA H 1 5.057 0.012 . 1 . . . . 30 R HA . 6658 1 311 . 1 1 30 30 ARG HB2 H 1 1.611 0.004 . 2 . . . . 30 R HB2 . 6658 1 312 . 1 1 30 30 ARG HB3 H 1 1.789 0.007 . 2 . . . . 30 R HB3 . 6658 1 313 . 1 1 30 30 ARG HD2 H 1 2.759 0.013 . 2 . . . . 30 R HD2 . 6658 1 314 . 1 1 30 30 ARG HD3 H 1 2.799 0.008 . 2 . . . . 30 R HD3 . 6658 1 315 . 1 1 30 30 ARG HG2 H 1 1.396 0.011 . 2 . . . . 30 R HG2 . 6658 1 316 . 1 1 30 30 ARG HG3 H 1 1.504 0.011 . 2 . . . . 30 R HG3 . 6658 1 317 . 1 1 30 30 ARG C C 13 174.94 0.045 . 1 . . . . 30 R C . 6658 1 318 . 1 1 30 30 ARG CA C 13 55.514 0.07 . 1 . . . . 30 R CA . 6658 1 319 . 1 1 30 30 ARG CB C 13 31.974 0.098 . 1 . . . . 30 R CB . 6658 1 320 . 1 1 30 30 ARG CD C 13 43.345 0.09 . 1 . . . . 30 R CD . 6658 1 321 . 1 1 30 30 ARG CG C 13 27.609 0.142 . 1 . . . . 30 R CG . 6658 1 322 . 1 1 30 30 ARG N N 15 126.006 0.131 . 1 . . . . 30 R N . 6658 1 323 . 1 1 31 31 LEU H H 1 9.42 0.008 . 1 . . . . 31 L HN . 6658 1 324 . 1 1 31 31 LEU HA H 1 4.883 0.004 . 1 . . . . 31 L HA . 6658 1 325 . 1 1 31 31 LEU HB2 H 1 1.684 0.005 . 2 . . . . 31 L HB2 . 6658 1 326 . 1 1 31 31 LEU HB3 H 1 1.656 0.007 . 2 . . . . 31 L HB3 . 6658 1 327 . 1 1 31 31 LEU HD11 H 1 0.953 0.005 . 2 . . . . 31 L HD1# . 6658 1 328 . 1 1 31 31 LEU HD12 H 1 0.953 0.005 . 2 . . . . 31 L HD1# . 6658 1 329 . 1 1 31 31 LEU HD13 H 1 0.953 0.005 . 2 . . . . 31 L HD1# . 6658 1 330 . 1 1 31 31 LEU HD21 H 1 1.648 0 . 2 . . . . 31 L HD2# . 6658 1 331 . 1 1 31 31 LEU HD22 H 1 1.648 0 . 2 . . . . 31 L HD2# . 6658 1 332 . 1 1 31 31 LEU HD23 H 1 1.648 0 . 2 . . . . 31 L HD2# . 6658 1 333 . 1 1 31 31 LEU HG H 1 0.938 0.005 . 1 . . . . 31 L HG . 6658 1 334 . 1 1 31 31 LEU C C 13 175.851 0.07 . 1 . . . . 31 L C . 6658 1 335 . 1 1 31 31 LEU CA C 13 53.666 0.056 . 1 . . . . 31 L CA . 6658 1 336 . 1 1 31 31 LEU CB C 13 44.812 0.051 . 1 . . . . 31 L CB . 6658 1 337 . 1 1 31 31 LEU CD1 C 13 26.16 0.039 . 2 . . . . 31 L CD1 . 6658 1 338 . 1 1 31 31 LEU CD2 C 13 27.004 0 . 2 . . . . 31 L CD2 . 6658 1 339 . 1 1 31 31 LEU CG C 13 24.388 0.072 . 1 . . . . 31 L CG . 6658 1 340 . 1 1 31 31 LEU N N 15 127.894 0.049 . 1 . . . . 31 L N . 6658 1 341 . 1 1 32 32 GLU H H 1 8.72 0.006 . 1 . . . . 32 E HN . 6658 1 342 . 1 1 32 32 GLU HA H 1 4.439 0.01 . 1 . . . . 32 E HA . 6658 1 343 . 1 1 32 32 GLU HB2 H 1 1.979 0.02 . 2 . . . . 32 E HB2 . 6658 1 344 . 1 1 32 32 GLU HG3 H 1 2.112 0.006 . 2 . . . . 32 E HG3 . 6658 1 345 . 1 1 32 32 GLU C C 13 176.164 0.048 . 1 . . . . 32 E C . 6658 1 346 . 1 1 32 32 GLU CA C 13 56.477 0.062 . 1 . . . . 32 E CA . 6658 1 347 . 1 1 32 32 GLU CB C 13 30.424 0.089 . 1 . . . . 32 E CB . 6658 1 348 . 1 1 32 32 GLU CG C 13 36.906 0.071 . 1 . . . . 32 E CG . 6658 1 349 . 1 1 32 32 GLU N N 15 122.733 0.092 . 1 . . . . 32 E N . 6658 1 350 . 1 1 33 33 ASN H H 1 8.744 0.009 . 1 . . . . 33 N HN . 6658 1 351 . 1 1 33 33 ASN HA H 1 4.662 0.01 . 1 . . . . 33 N HA . 6658 1 352 . 1 1 33 33 ASN HB2 H 1 2.438 0.016 . 2 . . . . 33 N HB2 . 6658 1 353 . 1 1 33 33 ASN HB3 H 1 3.179 0.01 . 2 . . . . 33 N HB3 . 6658 1 354 . 1 1 33 33 ASN HD21 H 1 7.868 0.007 . 2 . . . . 33 N HD21 . 6658 1 355 . 1 1 33 33 ASN HD22 H 1 6.621 0.01 . 2 . . . . 33 N HD22 . 6658 1 356 . 1 1 33 33 ASN C C 13 176.32 0.009 . 1 . . . . 33 N C . 6658 1 357 . 1 1 33 33 ASN CA C 13 52.11 0.121 . 1 . . . . 33 N CA . 6658 1 358 . 1 1 33 33 ASN CB C 13 38.426 0.073 . 1 . . . . 33 N CB . 6658 1 359 . 1 1 33 33 ASN N N 15 124.159 0.079 . 1 . . . . 33 N N . 6658 1 360 . 1 1 33 33 ASN ND2 N 15 109.107 0.098 . 1 . . . . 33 N ND2 . 6658 1 361 . 1 1 34 34 THR H H 1 8.168 0.018 . 1 . . . . 34 T HN . 6658 1 362 . 1 1 34 34 THR HA H 1 4.179 0.005 . 1 . . . . 34 T HA . 6658 1 363 . 1 1 34 34 THR HB H 1 4.268 0.015 . 1 . . . . 34 T HB . 6658 1 364 . 1 1 34 34 THR HG21 H 1 1.201 0.007 . 1 . . . . 34 T HG2# . 6658 1 365 . 1 1 34 34 THR HG22 H 1 1.201 0.007 . 1 . . . . 34 T HG2# . 6658 1 366 . 1 1 34 34 THR HG23 H 1 1.201 0.007 . 1 . . . . 34 T HG2# . 6658 1 367 . 1 1 34 34 THR C C 13 177.87 0 . 1 . . . . 34 T C . 6658 1 368 . 1 1 34 34 THR CA C 13 63.099 0.078 . 1 . . . . 34 T CA . 6658 1 369 . 1 1 34 34 THR CB C 13 68.955 0.081 . 1 . . . . 34 T CB . 6658 1 370 . 1 1 34 34 THR CG2 C 13 21.85 0 . 1 . . . . 34 T CG2 . 6658 1 371 . 1 1 34 34 THR N N 15 117.216 0.158 . 1 . . . . 34 T N . 6658 1 372 . 1 1 35 35 GLN H H 1 8.015 0.006 . 1 . . . . 35 Q HN . 6658 1 373 . 1 1 35 35 GLN HA H 1 4.292 0.008 . 1 . . . . 35 Q HA . 6658 1 374 . 1 1 35 35 GLN HB2 H 1 2.087 0.013 . 2 . . . . 35 Q HB2 . 6658 1 375 . 1 1 35 35 GLN HB3 H 1 1.879 0.01 . 2 . . . . 35 Q HB3 . 6658 1 376 . 1 1 35 35 GLN HE21 H 1 7.365 0.001 . 2 . . . . 35 Q HE21 . 6658 1 377 . 1 1 35 35 GLN HE22 H 1 6.668 0.002 . 2 . . . . 35 Q HE22 . 6658 1 378 . 1 1 35 35 GLN HG2 H 1 2.221 0.011 . 1 . . . . 35 Q HG2 . 6658 1 379 . 1 1 35 35 GLN C C 13 175.466 0 . 1 . . . . 35 Q C . 6658 1 380 . 1 1 35 35 GLN CA C 13 55.691 0.064 . 1 . . . . 35 Q CA . 6658 1 381 . 1 1 35 35 GLN CB C 13 28.824 0.092 . 1 . . . . 35 Q CB . 6658 1 382 . 1 1 35 35 GLN CG C 13 33.855 0.03 . 1 . . . . 35 Q CG . 6658 1 383 . 1 1 35 35 GLN N N 15 120.369 0.09 . 1 . . . . 35 Q N . 6658 1 384 . 1 1 35 35 GLN NE2 N 15 111.792 0.08 . 1 . . . . 35 Q NE2 . 6658 1 385 . 1 1 36 36 PHE H H 1 7.578 0.032 . 1 . . . . 36 F HN . 6658 1 386 . 1 1 36 36 PHE HA H 1 4.366 0.008 . 1 . . . . 36 F HA . 6658 1 387 . 1 1 36 36 PHE HB2 H 1 3.054 0.011 . 2 . . . . 36 F HB2 . 6658 1 388 . 1 1 36 36 PHE HB3 H 1 2.978 0.004 . 2 . . . . 36 F HB3 . 6658 1 389 . 1 1 36 36 PHE HD1 H 1 7.168 0.003 . 1 . . . . 36 F HD# . 6658 1 390 . 1 1 36 36 PHE HD2 H 1 7.168 0.003 . 1 . . . . 36 F HD# . 6658 1 391 . 1 1 36 36 PHE HZ H 1 7.28 0 . 1 . . . . 36 F HZ . 6658 1 392 . 1 1 36 36 PHE CA C 13 58.387 0.151 . 1 . . . . 36 F CA . 6658 1 393 . 1 1 36 36 PHE CB C 13 39.754 0.056 . 1 . . . . 36 F CB . 6658 1 394 . 1 1 36 36 PHE CD1 C 13 131.955 0.027 . 1 . . . . 36 F CD# . 6658 1 395 . 1 1 36 36 PHE CD2 C 13 131.955 0.027 . 1 . . . . 36 F CD# . 6658 1 396 . 1 1 36 36 PHE N N 15 120.185 0.057 . 1 . . . . 36 F N . 6658 1 397 . 1 1 37 37 ASP H H 1 8.045 0.005 . 1 . . . . 37 D HN . 6658 1 398 . 1 1 37 37 ASP HA H 1 4.452 0.006 . 1 . . . . 37 D HA . 6658 1 399 . 1 1 37 37 ASP HB2 H 1 2.605 0.012 . 2 . . . . 37 D HB2 . 6658 1 400 . 1 1 37 37 ASP HB3 H 1 2.491 0.014 . 2 . . . . 37 D HB3 . 6658 1 401 . 1 1 37 37 ASP C C 13 175.822 0.033 . 1 . . . . 37 D C . 6658 1 402 . 1 1 37 37 ASP CA C 13 54.078 0.088 . 1 . . . . 37 D CA . 6658 1 403 . 1 1 37 37 ASP CB C 13 41.198 0.064 . 1 . . . . 37 D CB . 6658 1 404 . 1 1 37 37 ASP N N 15 122.42 0.133 . 1 . . . . 37 D N . 6658 1 405 . 1 1 38 38 ALA H H 1 7.944 0.045 . 1 . . . . 38 A HN . 6658 1 406 . 1 1 38 38 ALA HA H 1 4.158 0.006 . 1 . . . . 38 A HA . 6658 1 407 . 1 1 38 38 ALA HB1 H 1 1.367 0.008 . 1 . . . . 38 A HB# . 6658 1 408 . 1 1 38 38 ALA HB2 H 1 1.367 0.008 . 1 . . . . 38 A HB# . 6658 1 409 . 1 1 38 38 ALA HB3 H 1 1.367 0.008 . 1 . . . . 38 A HB# . 6658 1 410 . 1 1 38 38 ALA C C 13 177.897 0.027 . 1 . . . . 38 A C . 6658 1 411 . 1 1 38 38 ALA CA C 13 52.99 0.087 . 1 . . . . 38 A CA . 6658 1 412 . 1 1 38 38 ALA CB C 13 18.978 0.12 . 1 . . . . 38 A CB . 6658 1 413 . 1 1 38 38 ALA N N 15 124.637 0.176 . 1 . . . . 38 A N . 6658 1 414 . 1 1 39 39 ALA H H 1 8.146 0.006 . 1 . . . . 39 A HN . 6658 1 415 . 1 1 39 39 ALA HA H 1 4.243 0.007 . 1 . . . . 39 A HA . 6658 1 416 . 1 1 39 39 ALA HB1 H 1 1.359 0.009 . 1 . . . . 39 A HB# . 6658 1 417 . 1 1 39 39 ALA HB2 H 1 1.359 0.009 . 1 . . . . 39 A HB# . 6658 1 418 . 1 1 39 39 ALA HB3 H 1 1.359 0.009 . 1 . . . . 39 A HB# . 6658 1 419 . 1 1 39 39 ALA C C 13 177.679 0.019 . 1 . . . . 39 A C . 6658 1 420 . 1 1 39 39 ALA CA C 13 52.831 0.111 . 1 . . . . 39 A CA . 6658 1 421 . 1 1 39 39 ALA CB C 13 18.951 0.065 . 1 . . . . 39 A CB . 6658 1 422 . 1 1 39 39 ALA N N 15 121.801 0.065 . 1 . . . . 39 A N . 6658 1 423 . 1 1 40 40 ASN H H 1 8.03 0.007 . 1 . . . . 40 N HN . 6658 1 424 . 1 1 40 40 ASN HA H 1 4.677 0.014 . 1 . . . . 40 N HA . 6658 1 425 . 1 1 40 40 ASN HB2 H 1 2.687 0.012 . 2 . . . . 40 N HB2 . 6658 1 426 . 1 1 40 40 ASN HB3 H 1 2.803 0.009 . 2 . . . . 40 N HB3 . 6658 1 427 . 1 1 40 40 ASN HD21 H 1 6.672 0.002 . 2 . . . . 40 N HD21 . 6658 1 428 . 1 1 40 40 ASN HD22 H 1 7.366 0.006 . 2 . . . . 40 N HD22 . 6658 1 429 . 1 1 40 40 ASN C C 13 175.538 0.102 . 1 . . . . 40 N C . 6658 1 430 . 1 1 40 40 ASN CA C 13 53.428 0.083 . 1 . . . . 40 N CA . 6658 1 431 . 1 1 40 40 ASN CB C 13 39.194 0.044 . 1 . . . . 40 N CB . 6658 1 432 . 1 1 40 40 ASN N N 15 116.763 0.061 . 1 . . . . 40 N N . 6658 1 433 . 1 1 40 40 ASN ND2 N 15 111.774 0.102 . 1 . . . . 40 N ND2 . 6658 1 434 . 1 1 41 41 GLY H H 1 8.188 0.006 . 1 . . . . 41 G HN . 6658 1 435 . 1 1 41 41 GLY HA3 H 1 3.964 0.008 . 1 . . . . 41 G HA3 . 6658 1 436 . 1 1 41 41 GLY C C 13 174.232 0.067 . 1 . . . . 41 G C . 6658 1 437 . 1 1 41 41 GLY CA C 13 45.539 0.067 . 1 . . . . 41 G CA . 6658 1 438 . 1 1 41 41 GLY N N 15 109.081 0.064 . 1 . . . . 41 G N . 6658 1 439 . 1 1 42 42 ILE H H 1 7.926 0.054 . 1 . . . . 42 I HN . 6658 1 440 . 1 1 42 42 ILE HA H 1 4.201 0.006 . 1 . . . . 42 I HA . 6658 1 441 . 1 1 42 42 ILE HB H 1 1.856 0.004 . 1 . . . . 42 I HB . 6658 1 442 . 1 1 42 42 ILE HD11 H 1 0.856 0.025 . 1 . . . . 42 I HD1# . 6658 1 443 . 1 1 42 42 ILE HD12 H 1 0.856 0.025 . 1 . . . . 42 I HD1# . 6658 1 444 . 1 1 42 42 ILE HD13 H 1 0.856 0.025 . 1 . . . . 42 I HD1# . 6658 1 445 . 1 1 42 42 ILE HG12 H 1 1.42 0.012 . 2 . . . . 42 I HG12 . 6658 1 446 . 1 1 42 42 ILE HG13 H 1 1.132 0.012 . 2 . . . . 42 I HG13 . 6658 1 447 . 1 1 42 42 ILE HG21 H 1 0.875 0.019 . 1 . . . . 42 I HG2# . 6658 1 448 . 1 1 42 42 ILE HG22 H 1 0.875 0.019 . 1 . . . . 42 I HG2# . 6658 1 449 . 1 1 42 42 ILE HG23 H 1 0.875 0.019 . 1 . . . . 42 I HG2# . 6658 1 450 . 1 1 42 42 ILE C C 13 175.854 0.044 . 1 . . . . 42 I C . 6658 1 451 . 1 1 42 42 ILE CA C 13 61.155 0.062 . 1 . . . . 42 I CA . 6658 1 452 . 1 1 42 42 ILE CB C 13 38.945 0.08 . 1 . . . . 42 I CB . 6658 1 453 . 1 1 42 42 ILE CD1 C 13 13.07 0.025 . 1 . . . . 42 I CD1 . 6658 1 454 . 1 1 42 42 ILE CG1 C 13 27.127 0.135 . 1 . . . . 42 I CG1 . 6658 1 455 . 1 1 42 42 ILE CG2 C 13 17.587 0.03 . 1 . . . . 42 I CG2 . 6658 1 456 . 1 1 42 42 ILE N N 15 119.642 0.085 . 1 . . . . 42 I N . 6658 1 457 . 1 1 43 43 ASP H H 1 8.323 0.007 . 1 . . . . 43 D HN . 6658 1 458 . 1 1 43 43 ASP HA H 1 4.633 0.003 . 1 . . . . 43 D HA . 6658 1 459 . 1 1 43 43 ASP HB2 H 1 2.705 0.005 . 2 . . . . 43 D HB2 . 6658 1 460 . 1 1 43 43 ASP HB3 H 1 2.627 0.005 . 2 . . . . 43 D HB3 . 6658 1 461 . 1 1 43 43 ASP C C 13 175.89 0.079 . 1 . . . . 43 D C . 6658 1 462 . 1 1 43 43 ASP CA C 13 54.222 0.068 . 1 . . . . 43 D CA . 6658 1 463 . 1 1 43 43 ASP CB C 13 41.358 0.051 . 1 . . . . 43 D CB . 6658 1 464 . 1 1 43 43 ASP N N 15 123.895 0.094 . 1 . . . . 43 D N . 6658 1 465 . 1 1 44 44 ASP H H 1 8.181 0.005 . 1 . . . . 44 D HN . 6658 1 466 . 1 1 44 44 ASP HA H 1 4.601 0.005 . 1 . . . . 44 D HA . 6658 1 467 . 1 1 44 44 ASP HB2 H 1 2.694 0.011 . 2 . . . . 44 D HB2 . 6658 1 468 . 1 1 44 44 ASP HB3 H 1 2.655 0.003 . 2 . . . . 44 D HB3 . 6658 1 469 . 1 1 44 44 ASP C C 13 176.588 0.005 . 1 . . . . 44 D C . 6658 1 470 . 1 1 44 44 ASP CA C 13 54.448 0.086 . 1 . . . . 44 D CA . 6658 1 471 . 1 1 44 44 ASP CB C 13 41.394 0.055 . 1 . . . . 44 D CB . 6658 1 472 . 1 1 44 44 ASP N N 15 121.091 0.062 . 1 . . . . 44 D N . 6658 1 473 . 1 1 45 45 GLU H H 1 8.451 0.007 . 1 . . . . 45 E HN . 6658 1 474 . 1 1 45 45 GLU HA H 1 4.253 0.009 . 1 . . . . 45 E HA . 6658 1 475 . 1 1 45 45 GLU HB2 H 1 1.996 0.008 . 2 . . . . 45 E HB2 . 6658 1 476 . 1 1 45 45 GLU HB3 H 1 2.105 0.016 . 2 . . . . 45 E HB3 . 6658 1 477 . 1 1 45 45 GLU HG2 H 1 2.274 0.019 . 1 . . . . 45 E HG# . 6658 1 478 . 1 1 45 45 GLU HG3 H 1 2.274 0.019 . 1 . . . . 45 E HG# . 6658 1 479 . 1 1 45 45 GLU C C 13 177.413 0.044 . 1 . . . . 45 E C . 6658 1 480 . 1 1 45 45 GLU CA C 13 57.209 0.065 . 1 . . . . 45 E CA . 6658 1 481 . 1 1 45 45 GLU CB C 13 29.759 0.05 . 1 . . . . 45 E CB . 6658 1 482 . 1 1 45 45 GLU CG C 13 36.416 0.078 . 1 . . . . 45 E CG . 6658 1 483 . 1 1 45 45 GLU N N 15 121.379 0.075 . 1 . . . . 45 E N . 6658 1 484 . 1 1 46 46 GLY H H 1 8.429 0.004 . 1 . . . . 46 G HN . 6658 1 485 . 1 1 46 46 GLY HA2 H 1 3.942 0.017 . 2 . . . . 46 G HA2 . 6658 1 486 . 1 1 46 46 GLY C C 13 175.151 0 . 1 . . . . 46 G C . 6658 1 487 . 1 1 46 46 GLY CA C 13 45.653 0.045 . 1 . . . . 46 G CA . 6658 1 488 . 1 1 46 46 GLY N N 15 109.364 0.051 . 1 . . . . 46 G N . 6658 1 489 . 1 1 56 56 GLY HA2 H 1 3.978 0 . 2 . . . . 56 G HA2 . 6658 1 490 . 1 1 56 56 GLY CA C 13 45.032 0.053 . 1 . . . . 56 G CA . 6658 1 491 . 1 1 57 57 THR H H 1 7.988 0.002 . 1 . . . . 57 T HN . 6658 1 492 . 1 1 57 57 THR HA H 1 4.604 0.005 . 1 . . . . 57 T HA . 6658 1 493 . 1 1 57 57 THR HB H 1 4.144 0.006 . 1 . . . . 57 T HB . 6658 1 494 . 1 1 57 57 THR HG21 H 1 1.192 0.005 . 1 . . . . 57 T HG2# . 6658 1 495 . 1 1 57 57 THR HG22 H 1 1.192 0.005 . 1 . . . . 57 T HG2# . 6658 1 496 . 1 1 57 57 THR HG23 H 1 1.192 0.005 . 1 . . . . 57 T HG2# . 6658 1 497 . 1 1 57 57 THR CA C 13 59.554 0.162 . 1 . . . . 57 T CA . 6658 1 498 . 1 1 57 57 THR CB C 13 69.716 0.096 . 1 . . . . 57 T CB . 6658 1 499 . 1 1 57 57 THR CG2 C 13 21.503 0.015 . 1 . . . . 57 T CG2 . 6658 1 500 . 1 1 57 57 THR N N 15 115.879 0.04 . 1 . . . . 57 T N . 6658 1 501 . 1 1 58 58 PRO HA H 1 4.684 0.007 . 1 . . . . 58 P HA . 6658 1 502 . 1 1 58 58 PRO C C 13 177.444 0 . 1 . . . . 58 P C . 6658 1 503 . 1 1 58 58 PRO CA C 13 62.933 0.032 . 1 . . . . 58 P CA . 6658 1 504 . 1 1 58 58 PRO CB C 13 34.382 0.045 . 1 . . . . 58 P CB . 6658 1 505 . 1 1 59 59 GLU H H 1 8.506 0.004 . 1 . . . . 59 E HN . 6658 1 506 . 1 1 59 59 GLU HA H 1 4.226 0.002 . 1 . . . . 59 E HA . 6658 1 507 . 1 1 59 59 GLU HB2 H 1 1.946 0.004 . 2 . . . . 59 E HB2 . 6658 1 508 . 1 1 59 59 GLU HB3 H 1 1.848 0.002 . 2 . . . . 59 E HB3 . 6658 1 509 . 1 1 59 59 GLU HG2 H 1 2.178 0.006 . 1 . . . . 59 E HG# . 6658 1 510 . 1 1 59 59 GLU HG3 H 1 2.178 0.006 . 1 . . . . 59 E HG# . 6658 1 511 . 1 1 59 59 GLU C C 13 175.602 0.015 . 1 . . . . 59 E C . 6658 1 512 . 1 1 59 59 GLU CA C 13 56.092 0.009 . 1 . . . . 59 E CA . 6658 1 513 . 1 1 59 59 GLU CB C 13 30.139 0.092 . 1 . . . . 59 E CB . 6658 1 514 . 1 1 59 59 GLU N N 15 121.697 0.049 . 1 . . . . 59 E N . 6658 1 515 . 1 1 60 60 ILE H H 1 8.11 0.01 . 1 . . . . 60 I HN . 6658 1 516 . 1 1 60 60 ILE HA H 1 4.246 0.011 . 1 . . . . 60 I HA . 6658 1 517 . 1 1 60 60 ILE HB H 1 1.488 0.008 . 1 . . . . 60 I HB . 6658 1 518 . 1 1 60 60 ILE HD11 H 1 0.617 0.004 . 1 . . . . 60 I HD1# . 6658 1 519 . 1 1 60 60 ILE HD12 H 1 0.617 0.004 . 1 . . . . 60 I HD1# . 6658 1 520 . 1 1 60 60 ILE HD13 H 1 0.617 0.004 . 1 . . . . 60 I HD1# . 6658 1 521 . 1 1 60 60 ILE HG12 H 1 0.94 0.008 . 2 . . . . 60 I HG12 . 6658 1 522 . 1 1 60 60 ILE HG13 H 1 1.384 0.006 . 2 . . . . 60 I HG13 . 6658 1 523 . 1 1 60 60 ILE HG21 H 1 0.788 0.005 . 1 . . . . 60 I HG2# . 6658 1 524 . 1 1 60 60 ILE HG22 H 1 0.788 0.005 . 1 . . . . 60 I HG2# . 6658 1 525 . 1 1 60 60 ILE HG23 H 1 0.788 0.005 . 1 . . . . 60 I HG2# . 6658 1 526 . 1 1 60 60 ILE CA C 13 58.414 0.076 . 1 . . . . 60 I CA . 6658 1 527 . 1 1 60 60 ILE CB C 13 38.918 0.077 . 1 . . . . 60 I CB . 6658 1 528 . 1 1 60 60 ILE CD1 C 13 12.648 0.037 . 1 . . . . 60 I CD1 . 6658 1 529 . 1 1 60 60 ILE CG1 C 13 27.346 0.072 . 1 . . . . 60 I CG1 . 6658 1 530 . 1 1 60 60 ILE CG2 C 13 17.773 0.066 . 1 . . . . 60 I CG2 . 6658 1 531 . 1 1 60 60 ILE N N 15 125.077 0.076 . 1 . . . . 60 I N . 6658 1 532 . 1 1 61 61 PRO HA H 1 4.397 0.006 . 1 . . . . 61 P HA . 6658 1 533 . 1 1 61 61 PRO HB2 H 1 2.221 0.002 . 2 . . . . 61 P HB2 . 6658 1 534 . 1 1 61 61 PRO HB3 H 1 1.822 0.003 . 2 . . . . 61 P HB3 . 6658 1 535 . 1 1 61 61 PRO HD2 H 1 3.77 0.01 . 2 . . . . 61 P HD2 . 6658 1 536 . 1 1 61 61 PRO HD3 H 1 3.654 0.006 . 2 . . . . 61 P HD3 . 6658 1 537 . 1 1 61 61 PRO HG2 H 1 1.931 0.004 . 1 . . . . 61 P HG2 . 6658 1 538 . 1 1 61 61 PRO C C 13 176.352 0.007 . 1 . . . . 61 P C . 6658 1 539 . 1 1 61 61 PRO CA C 13 63.292 0.033 . 1 . . . . 61 P CA . 6658 1 540 . 1 1 61 61 PRO CB C 13 32.137 0.022 . 1 . . . . 61 P CB . 6658 1 541 . 1 1 61 61 PRO CD C 13 50.974 0.019 . 1 . . . . 61 P CD . 6658 1 542 . 1 1 61 61 PRO CG C 13 27.304 0.032 . 1 . . . . 61 P CG . 6658 1 543 . 1 1 62 62 MET H H 1 8.293 0.004 . 1 . . . . 62 M HN . 6658 1 544 . 1 1 62 62 MET HA H 1 4.488 0.008 . 1 . . . . 62 M HA . 6658 1 545 . 1 1 62 62 MET HB2 H 1 1.704 0.006 . 2 . . . . 62 M HB2 . 6658 1 546 . 1 1 62 62 MET HB3 H 1 1.65 0.012 . 2 . . . . 62 M HB3 . 6658 1 547 . 1 1 62 62 MET HE1 H 1 1.689 0.002 . 1 . . . . 62 M HE# . 6658 1 548 . 1 1 62 62 MET HE2 H 1 1.689 0.002 . 1 . . . . 62 M HE# . 6658 1 549 . 1 1 62 62 MET HE3 H 1 1.689 0.002 . 1 . . . . 62 M HE# . 6658 1 550 . 1 1 62 62 MET HG2 H 1 2.236 0.007 . 2 . . . . 62 M HG2 . 6658 1 551 . 1 1 62 62 MET HG3 H 1 2.129 0.012 . 2 . . . . 62 M HG3 . 6658 1 552 . 1 1 62 62 MET C C 13 174.592 0.08 . 1 . . . . 62 M C . 6658 1 553 . 1 1 62 62 MET CA C 13 53.151 0.073 . 1 . . . . 62 M CA . 6658 1 554 . 1 1 62 62 MET CB C 13 34.224 0.121 . 1 . . . . 62 M CB . 6658 1 555 . 1 1 62 62 MET CE C 13 16.581 0.07 . 1 . . . . 62 M CE . 6658 1 556 . 1 1 62 62 MET CG C 13 31.873 0.05 . 1 . . . . 62 M CG . 6658 1 557 . 1 1 62 62 MET N N 15 120.9 0.101 . 1 . . . . 62 M N . 6658 1 558 . 1 1 63 63 CYS H H 1 8.265 0.005 . 1 . . . . 63 C HN . 6658 1 559 . 1 1 63 63 CYS HA H 1 4.387 0.003 . 1 . . . . 63 C HA . 6658 1 560 . 1 1 63 63 CYS HB2 H 1 3.501 0.01 . 2 . . . . 63 C HB2 . 6658 1 561 . 1 1 63 63 CYS HB3 H 1 2.351 0.008 . 2 . . . . 63 C HB3 . 6658 1 562 . 1 1 63 63 CYS C C 13 177.441 0.003 . 1 . . . . 63 C C . 6658 1 563 . 1 1 63 63 CYS CA C 13 58.258 0.058 . 1 . . . . 63 C CA . 6658 1 564 . 1 1 63 63 CYS CB C 13 30.77 0.054 . 1 . . . . 63 C CB . 6658 1 565 . 1 1 63 63 CYS N N 15 124.617 0.084 . 1 . . . . 63 C N . 6658 1 566 . 1 1 64 64 ALA H H 1 8.512 0.009 . 1 . . . . 64 A HN . 6658 1 567 . 1 1 64 64 ALA HA H 1 3.928 0.012 . 1 . . . . 64 A HA . 6658 1 568 . 1 1 64 64 ALA HB1 H 1 0.181 0.004 . 1 . . . . 64 A HB# . 6658 1 569 . 1 1 64 64 ALA HB2 H 1 0.181 0.004 . 1 . . . . 64 A HB# . 6658 1 570 . 1 1 64 64 ALA HB3 H 1 0.181 0.004 . 1 . . . . 64 A HB# . 6658 1 571 . 1 1 64 64 ALA C C 13 177.279 0.029 . 1 . . . . 64 A C . 6658 1 572 . 1 1 64 64 ALA CA C 13 53.36 0.065 . 1 . . . . 64 A CA . 6658 1 573 . 1 1 64 64 ALA CB C 13 17.767 0.087 . 1 . . . . 64 A CB . 6658 1 574 . 1 1 64 64 ALA N N 15 132.388 0.048 . 1 . . . . 64 A N . 6658 1 575 . 1 1 65 65 GLY H H 1 9.49 0.007 . 1 . . . . 65 G HN . 6658 1 576 . 1 1 65 65 GLY HA2 H 1 3.895 0.006 . 2 . . . . 65 G HA2 . 6658 1 577 . 1 1 65 65 GLY HA3 H 1 4.391 0.003 . 2 . . . . 65 G HA3 . 6658 1 578 . 1 1 65 65 GLY C C 13 174.295 0.008 . 1 . . . . 65 G C . 6658 1 579 . 1 1 65 65 GLY CA C 13 46.126 0.051 . 1 . . . . 65 G CA . 6658 1 580 . 1 1 65 65 GLY N N 15 112.554 0.114 . 1 . . . . 65 G N . 6658 1 581 . 1 1 66 66 CYS H H 1 7.757 0.015 . 1 . . . . 66 C HN . 6658 1 582 . 1 1 66 66 CYS HA H 1 5.044 0.007 . 1 . . . . 66 C HA . 6658 1 583 . 1 1 66 66 CYS HB2 H 1 3.316 0.004 . 2 . . . . 66 C HB2 . 6658 1 584 . 1 1 66 66 CYS HB3 H 1 3.001 0.003 . 2 . . . . 66 C HB3 . 6658 1 585 . 1 1 66 66 CYS C C 13 175.407 0.006 . 1 . . . . 66 C C . 6658 1 586 . 1 1 66 66 CYS CA C 13 58.161 0.081 . 1 . . . . 66 C CA . 6658 1 587 . 1 1 66 66 CYS CB C 13 32.099 0.077 . 1 . . . . 66 C CB . 6658 1 588 . 1 1 66 66 CYS N N 15 118.163 0.098 . 1 . . . . 66 C N . 6658 1 589 . 1 1 67 67 ASP H H 1 8.115 0.01 . 1 . . . . 67 D HN . 6658 1 590 . 1 1 67 67 ASP HA H 1 4.414 0.008 . 1 . . . . 67 D HA . 6658 1 591 . 1 1 67 67 ASP HB2 H 1 2.969 0.005 . 2 . . . . 67 D HB2 . 6658 1 592 . 1 1 67 67 ASP HB3 H 1 2.723 0.003 . 2 . . . . 67 D HB3 . 6658 1 593 . 1 1 67 67 ASP CA C 13 56.238 0.017 . 1 . . . . 67 D CA . 6658 1 594 . 1 1 67 67 ASP CB C 13 39.819 0.078 . 1 . . . . 67 D CB . 6658 1 595 . 1 1 67 67 ASP N N 15 120.585 0.047 . 1 . . . . 67 D N . 6658 1 596 . 1 1 68 68 GLN H H 1 7.75 0.01 . 1 . . . . 68 Q HN . 6658 1 597 . 1 1 68 68 GLN HA H 1 4.692 0.007 . 1 . . . . 68 Q HA . 6658 1 598 . 1 1 68 68 GLN HB2 H 1 2.535 0.006 . 2 . . . . 68 Q HB2 . 6658 1 599 . 1 1 68 68 GLN HB3 H 1 2.457 0.028 . 2 . . . . 68 Q HB3 . 6658 1 600 . 1 1 68 68 GLN HG2 H 1 2.903 0.004 . 2 . . . . 68 Q HG2 . 6658 1 601 . 1 1 68 68 GLN HG3 H 1 2.864 0.005 . 2 . . . . 68 Q HG3 . 6658 1 602 . 1 1 68 68 GLN CB C 13 33.904 0.038 . 1 . . . . 68 Q CB . 6658 1 603 . 1 1 68 68 GLN CG C 13 30.943 0.031 . 1 . . . . 68 Q CG . 6658 1 604 . 1 1 68 68 GLN N N 15 114.689 0.075 . 1 . . . . 68 Q N . 6658 1 605 . 1 1 69 69 HIS HA H 1 4.966 0.008 . 1 . . . . 69 H HA . 6658 1 606 . 1 1 69 69 HIS HD2 H 1 6.986 0.019 . 1 . . . . 69 H HD2 . 6658 1 607 . 1 1 69 69 HIS HE1 H 1 7.818 0 . 1 . . . . 69 H HE1 . 6658 1 608 . 1 1 69 69 HIS C C 13 179.231 0.021 . 1 . . . . 69 H C . 6658 1 609 . 1 1 69 69 HIS CA C 13 58.897 0.072 . 1 . . . . 69 H CA . 6658 1 610 . 1 1 69 69 HIS CB C 13 31.943 0 . 1 . . . . 69 H CB . 6658 1 611 . 1 1 69 69 HIS CD2 C 13 119.869 0.042 . 1 . . . . 69 H CD2 . 6658 1 612 . 1 1 69 69 HIS ND1 N 15 218.595 0 . 1 . . . . 69 H ND1 . 6658 1 613 . 1 1 69 69 HIS NE2 N 15 184.722 0.017 . 1 . . . . 69 H NE2 . 6658 1 614 . 1 1 70 70 ILE H H 1 9.807 0.007 . 1 . . . . 70 I HN . 6658 1 615 . 1 1 70 70 ILE HA H 1 3.889 0.009 . 1 . . . . 70 I HA . 6658 1 616 . 1 1 70 70 ILE HB H 1 1.465 0.01 . 1 . . . . 70 I HB . 6658 1 617 . 1 1 70 70 ILE HD11 H 1 0.418 0.006 . 1 . . . . 70 I HD1# . 6658 1 618 . 1 1 70 70 ILE HD12 H 1 0.418 0.006 . 1 . . . . 70 I HD1# . 6658 1 619 . 1 1 70 70 ILE HD13 H 1 0.418 0.006 . 1 . . . . 70 I HD1# . 6658 1 620 . 1 1 70 70 ILE HG12 H 1 -0.556 0.007 . 2 . . . . 70 I HG12 . 6658 1 621 . 1 1 70 70 ILE HG13 H 1 1.282 0.003 . 2 . . . . 70 I HG13 . 6658 1 622 . 1 1 70 70 ILE HG21 H 1 0.823 0.006 . 1 . . . . 70 I HG2# . 6658 1 623 . 1 1 70 70 ILE HG22 H 1 0.823 0.006 . 1 . . . . 70 I HG2# . 6658 1 624 . 1 1 70 70 ILE HG23 H 1 0.823 0.006 . 1 . . . . 70 I HG2# . 6658 1 625 . 1 1 70 70 ILE C C 13 173.862 0.019 . 1 . . . . 70 I C . 6658 1 626 . 1 1 70 70 ILE CA C 13 61.46 0.117 . 1 . . . . 70 I CA . 6658 1 627 . 1 1 70 70 ILE CB C 13 38.212 0.11 . 1 . . . . 70 I CB . 6658 1 628 . 1 1 70 70 ILE CD1 C 13 15.377 0.113 . 1 . . . . 70 I CD1 . 6658 1 629 . 1 1 70 70 ILE CG1 C 13 26.6 0.047 . 1 . . . . 70 I CG1 . 6658 1 630 . 1 1 70 70 ILE CG2 C 13 19.627 0.042 . 1 . . . . 70 I CG2 . 6658 1 631 . 1 1 70 70 ILE N N 15 120.761 0.075 . 1 . . . . 70 I N . 6658 1 632 . 1 1 71 71 LEU H H 1 8.868 0.007 . 1 . . . . 71 L HN . 6658 1 633 . 1 1 71 71 LEU HA H 1 4.414 0.007 . 1 . . . . 71 L HA . 6658 1 634 . 1 1 71 71 LEU HB2 H 1 1.661 0.009 . 2 . . . . 71 L HB2 . 6658 1 635 . 1 1 71 71 LEU HB3 H 1 1.769 0.007 . 2 . . . . 71 L HB3 . 6658 1 636 . 1 1 71 71 LEU HD21 H 1 0.712 0.006 . 2 . . . . 71 L HD2# . 6658 1 637 . 1 1 71 71 LEU HD22 H 1 0.712 0.006 . 2 . . . . 71 L HD2# . 6658 1 638 . 1 1 71 71 LEU HD23 H 1 0.712 0.006 . 2 . . . . 71 L HD2# . 6658 1 639 . 1 1 71 71 LEU HG H 1 0.886 0.01 . 1 . . . . 71 L HG . 6658 1 640 . 1 1 71 71 LEU C C 13 176.333 0.009 . 1 . . . . 71 L C . 6658 1 641 . 1 1 71 71 LEU CA C 13 53.658 0.123 . 1 . . . . 71 L CA . 6658 1 642 . 1 1 71 71 LEU CB C 13 41.27 0.1 . 1 . . . . 71 L CB . 6658 1 643 . 1 1 71 71 LEU CD2 C 13 23.038 0.046 . 2 . . . . 71 L CD2 . 6658 1 644 . 1 1 71 71 LEU CG C 13 25.205 0.097 . 1 . . . . 71 L CG . 6658 1 645 . 1 1 71 71 LEU N N 15 127.696 0.052 . 1 . . . . 71 L N . 6658 1 646 . 1 1 72 72 ASP H H 1 6.761 0.007 . 1 . . . . 72 D HN . 6658 1 647 . 1 1 72 72 ASP HA H 1 4.602 0.006 . 1 . . . . 72 D HA . 6658 1 648 . 1 1 72 72 ASP HB2 H 1 3.248 0.008 . 2 . . . . 72 D HB2 . 6658 1 649 . 1 1 72 72 ASP HB3 H 1 2.625 0.004 . 2 . . . . 72 D HB3 . 6658 1 650 . 1 1 72 72 ASP C C 13 174.527 0.009 . 1 . . . . 72 D C . 6658 1 651 . 1 1 72 72 ASP CA C 13 53.966 0.074 . 1 . . . . 72 D CA . 6658 1 652 . 1 1 72 72 ASP CB C 13 42.603 0.076 . 1 . . . . 72 D CB . 6658 1 653 . 1 1 72 72 ASP N N 15 118.54 0.065 . 1 . . . . 72 D N . 6658 1 654 . 1 1 73 73 ARG H H 1 8.414 0.019 . 1 . . . . 73 R HN . 6658 1 655 . 1 1 73 73 ARG HA H 1 3.661 0.009 . 1 . . . . 73 R HA . 6658 1 656 . 1 1 73 73 ARG HB3 H 1 1.378 0.008 . 2 . . . . 73 R HB3 . 6658 1 657 . 1 1 73 73 ARG HD3 H 1 2.862 0.013 . 2 . . . . 73 R HD3 . 6658 1 658 . 1 1 73 73 ARG HE H 1 7.21 0.005 . 1 . . . . 73 R HE . 6658 1 659 . 1 1 73 73 ARG HG2 H 1 0.852 0.007 . 2 . . . . 73 R HG2 . 6658 1 660 . 1 1 73 73 ARG HG3 H 1 1.11 0.004 . 2 . . . . 73 R HG3 . 6658 1 661 . 1 1 73 73 ARG C C 13 175.183 0.019 . 1 . . . . 73 R C . 6658 1 662 . 1 1 73 73 ARG CA C 13 58.955 0.078 . 1 . . . . 73 R CA . 6658 1 663 . 1 1 73 73 ARG CB C 13 30.079 0.108 . 1 . . . . 73 R CB . 6658 1 664 . 1 1 73 73 ARG CD C 13 43.078 0.053 . 1 . . . . 73 R CD . 6658 1 665 . 1 1 73 73 ARG CG C 13 27.038 0.035 . 1 . . . . 73 R CG . 6658 1 666 . 1 1 73 73 ARG N N 15 119.337 0.071 . 1 . . . . 73 R N . 6658 1 667 . 1 1 73 73 ARG NE N 15 116.837 0.047 . 1 . . . . 73 R NE . 6658 1 668 . 1 1 74 74 PHE H H 1 7.606 0.012 . 1 . . . . 74 F HN . 6658 1 669 . 1 1 74 74 PHE HA H 1 5.384 0.009 . 1 . . . . 74 F HA . 6658 1 670 . 1 1 74 74 PHE HB2 H 1 2.874 0.01 . 1 . . . . 74 F HB# . 6658 1 671 . 1 1 74 74 PHE HB3 H 1 2.874 0.01 . 1 . . . . 74 F HB# . 6658 1 672 . 1 1 74 74 PHE HD1 H 1 7.306 0.008 . 1 . . . . 74 F HD# . 6658 1 673 . 1 1 74 74 PHE HD2 H 1 7.306 0.008 . 1 . . . . 74 F HD# . 6658 1 674 . 1 1 74 74 PHE HE1 H 1 7.147 0.011 . 1 . . . . 74 F HE# . 6658 1 675 . 1 1 74 74 PHE HE2 H 1 7.147 0.011 . 1 . . . . 74 F HE# . 6658 1 676 . 1 1 74 74 PHE C C 13 174.101 0.01 . 1 . . . . 74 F C . 6658 1 677 . 1 1 74 74 PHE CA C 13 56.173 0.068 . 1 . . . . 74 F CA . 6658 1 678 . 1 1 74 74 PHE CB C 13 41.53 0.069 . 1 . . . . 74 F CB . 6658 1 679 . 1 1 74 74 PHE CD1 C 13 131.247 0.046 . 1 . . . . 74 F CD# . 6658 1 680 . 1 1 74 74 PHE CD2 C 13 131.247 0.046 . 1 . . . . 74 F CD# . 6658 1 681 . 1 1 74 74 PHE CE1 C 13 131.818 0.031 . 1 . . . . 74 F CE# . 6658 1 682 . 1 1 74 74 PHE CE2 C 13 131.818 0.031 . 1 . . . . 74 F CE# . 6658 1 683 . 1 1 74 74 PHE N N 15 112.876 0.095 . 1 . . . . 74 F N . 6658 1 684 . 1 1 75 75 ILE H H 1 9.168 0.004 . 1 . . . . 75 I HN . 6658 1 685 . 1 1 75 75 ILE HA H 1 4.356 0.013 . 1 . . . . 75 I HA . 6658 1 686 . 1 1 75 75 ILE HB H 1 1.678 0.008 . 1 . . . . 75 I HB . 6658 1 687 . 1 1 75 75 ILE HD11 H 1 0.668 0.003 . 1 . . . . 75 I HD1# . 6658 1 688 . 1 1 75 75 ILE HD12 H 1 0.668 0.003 . 1 . . . . 75 I HD1# . 6658 1 689 . 1 1 75 75 ILE HD13 H 1 0.668 0.003 . 1 . . . . 75 I HD1# . 6658 1 690 . 1 1 75 75 ILE HG12 H 1 1.429 0.009 . 2 . . . . 75 I HG12 . 6658 1 691 . 1 1 75 75 ILE HG13 H 1 0.912 0.004 . 2 . . . . 75 I HG13 . 6658 1 692 . 1 1 75 75 ILE HG21 H 1 0.937 0.006 . 1 . . . . 75 I HG2# . 6658 1 693 . 1 1 75 75 ILE HG22 H 1 0.937 0.006 . 1 . . . . 75 I HG2# . 6658 1 694 . 1 1 75 75 ILE HG23 H 1 0.937 0.006 . 1 . . . . 75 I HG2# . 6658 1 695 . 1 1 75 75 ILE C C 13 174.366 0.006 . 1 . . . . 75 I C . 6658 1 696 . 1 1 75 75 ILE CA C 13 59.986 0.063 . 1 . . . . 75 I CA . 6658 1 697 . 1 1 75 75 ILE CB C 13 42.379 0.107 . 1 . . . . 75 I CB . 6658 1 698 . 1 1 75 75 ILE CD1 C 13 14.633 0.073 . 1 . . . . 75 I CD1 . 6658 1 699 . 1 1 75 75 ILE CG1 C 13 28.014 0.071 . 1 . . . . 75 I CG1 . 6658 1 700 . 1 1 75 75 ILE CG2 C 13 18.942 0.069 . 1 . . . . 75 I CG2 . 6658 1 701 . 1 1 75 75 ILE N N 15 120.665 0.11 . 1 . . . . 75 I N . 6658 1 702 . 1 1 76 76 LEU H H 1 8.488 0.007 . 1 . . . . 76 L HN . 6658 1 703 . 1 1 76 76 LEU HA H 1 5.442 0.005 . 1 . . . . 76 L HA . 6658 1 704 . 1 1 76 76 LEU HB2 H 1 1.87 0.005 . 2 . . . . 76 L HB2 . 6658 1 705 . 1 1 76 76 LEU HB3 H 1 1.19 0.009 . 2 . . . . 76 L HB3 . 6658 1 706 . 1 1 76 76 LEU HD11 H 1 0.867 0.007 . 2 . . . . 76 L HD1# . 6658 1 707 . 1 1 76 76 LEU HD12 H 1 0.867 0.007 . 2 . . . . 76 L HD1# . 6658 1 708 . 1 1 76 76 LEU HD13 H 1 0.867 0.007 . 2 . . . . 76 L HD1# . 6658 1 709 . 1 1 76 76 LEU HD21 H 1 0.992 0.007 . 2 . . . . 76 L HD2# . 6658 1 710 . 1 1 76 76 LEU HD22 H 1 0.992 0.007 . 2 . . . . 76 L HD2# . 6658 1 711 . 1 1 76 76 LEU HD23 H 1 0.992 0.007 . 2 . . . . 76 L HD2# . 6658 1 712 . 1 1 76 76 LEU HG H 1 1.685 0.009 . 1 . . . . 76 L HG . 6658 1 713 . 1 1 76 76 LEU C C 13 175.826 0.024 . 1 . . . . 76 L C . 6658 1 714 . 1 1 76 76 LEU CA C 13 53.588 0.054 . 1 . . . . 76 L CA . 6658 1 715 . 1 1 76 76 LEU CB C 13 42.805 0.142 . 1 . . . . 76 L CB . 6658 1 716 . 1 1 76 76 LEU CD1 C 13 23.171 0.041 . 2 . . . . 76 L CD1 . 6658 1 717 . 1 1 76 76 LEU CD2 C 13 26.874 0.047 . 2 . . . . 76 L CD2 . 6658 1 718 . 1 1 76 76 LEU CG C 13 28.039 0.066 . 1 . . . . 76 L CG . 6658 1 719 . 1 1 76 76 LEU N N 15 123.228 0.037 . 1 . . . . 76 L N . 6658 1 720 . 1 1 77 77 LYS H H 1 9.321 0.003 . 1 . . . . 77 K HN . 6658 1 721 . 1 1 77 77 LYS HA H 1 5.478 0.008 . 1 . . . . 77 K HA . 6658 1 722 . 1 1 77 77 LYS HB2 H 1 1.922 0.01 . 2 . . . . 77 K HB2 . 6658 1 723 . 1 1 77 77 LYS HB3 H 1 1.461 0.01 . 2 . . . . 77 K HB3 . 6658 1 724 . 1 1 77 77 LYS HD2 H 1 1.595 0.004 . 2 . . . . 77 K HD2 . 6658 1 725 . 1 1 77 77 LYS HD3 H 1 1.503 0.006 . 2 . . . . 77 K HD3 . 6658 1 726 . 1 1 77 77 LYS HE2 H 1 2.768 0.005 . 2 . . . . 77 K HE2 . 6658 1 727 . 1 1 77 77 LYS HE3 H 1 2.607 0.005 . 2 . . . . 77 K HE3 . 6658 1 728 . 1 1 77 77 LYS HG2 H 1 1.257 0.009 . 2 . . . . 77 K HG2 . 6658 1 729 . 1 1 77 77 LYS HG3 H 1 1.116 0.009 . 2 . . . . 77 K HG3 . 6658 1 730 . 1 1 77 77 LYS C C 13 175.616 0.063 . 1 . . . . 77 K C . 6658 1 731 . 1 1 77 77 LYS CA C 13 54.473 0.05 . 1 . . . . 77 K CA . 6658 1 732 . 1 1 77 77 LYS CB C 13 34.953 0.068 . 1 . . . . 77 K CB . 6658 1 733 . 1 1 77 77 LYS CD C 13 29.484 0.048 . 1 . . . . 77 K CD . 6658 1 734 . 1 1 77 77 LYS CE C 13 41.879 0.053 . 1 . . . . 77 K CE . 6658 1 735 . 1 1 77 77 LYS CG C 13 25.046 0.082 . 1 . . . . 77 K CG . 6658 1 736 . 1 1 77 77 LYS N N 15 123.799 0.057 . 1 . . . . 77 K N . 6658 1 737 . 1 1 78 78 ALA H H 1 8.894 0.007 . 1 . . . . 78 A HN . 6658 1 738 . 1 1 78 78 ALA HA H 1 4.645 0.019 . 1 . . . . 78 A HA . 6658 1 739 . 1 1 78 78 ALA HB1 H 1 1.094 0.009 . 1 . . . . 78 A HB# . 6658 1 740 . 1 1 78 78 ALA HB2 H 1 1.094 0.009 . 1 . . . . 78 A HB# . 6658 1 741 . 1 1 78 78 ALA HB3 H 1 1.094 0.009 . 1 . . . . 78 A HB# . 6658 1 742 . 1 1 78 78 ALA C C 13 177.539 0.036 . 1 . . . . 78 A C . 6658 1 743 . 1 1 78 78 ALA CA C 13 52.081 0.075 . 1 . . . . 78 A CA . 6658 1 744 . 1 1 78 78 ALA CB C 13 22.793 0.099 . 1 . . . . 78 A CB . 6658 1 745 . 1 1 78 78 ALA N N 15 126.361 0.095 . 1 . . . . 78 A N . 6658 1 746 . 1 1 79 79 LEU H H 1 10.019 0.008 . 1 . . . . 79 L HN . 6658 1 747 . 1 1 79 79 LEU HA H 1 3.93 0.004 . 1 . . . . 79 L HA . 6658 1 748 . 1 1 79 79 LEU HB2 H 1 1.91 0.007 . 2 . . . . 79 L HB2 . 6658 1 749 . 1 1 79 79 LEU HB3 H 1 2.083 0.005 . 2 . . . . 79 L HB3 . 6658 1 750 . 1 1 79 79 LEU HD11 H 1 0.754 0.007 . 2 . . . . 79 L HD1# . 6658 1 751 . 1 1 79 79 LEU HD12 H 1 0.754 0.007 . 2 . . . . 79 L HD1# . 6658 1 752 . 1 1 79 79 LEU HD13 H 1 0.754 0.007 . 2 . . . . 79 L HD1# . 6658 1 753 . 1 1 79 79 LEU HD21 H 1 0.783 0.006 . 2 . . . . 79 L HD2# . 6658 1 754 . 1 1 79 79 LEU HD22 H 1 0.783 0.006 . 2 . . . . 79 L HD2# . 6658 1 755 . 1 1 79 79 LEU HD23 H 1 0.783 0.006 . 2 . . . . 79 L HD2# . 6658 1 756 . 1 1 79 79 LEU HG H 1 1.379 0.005 . 1 . . . . 79 L HG . 6658 1 757 . 1 1 79 79 LEU C C 13 176.021 0.029 . 1 . . . . 79 L C . 6658 1 758 . 1 1 79 79 LEU CA C 13 56.687 0.09 . 1 . . . . 79 L CA . 6658 1 759 . 1 1 79 79 LEU CB C 13 38.231 0.072 . 1 . . . . 79 L CB . 6658 1 760 . 1 1 79 79 LEU CD1 C 13 25.744 0.134 . 2 . . . . 79 L CD1 . 6658 1 761 . 1 1 79 79 LEU CD2 C 13 24.751 0.032 . 2 . . . . 79 L CD2 . 6658 1 762 . 1 1 79 79 LEU CG C 13 28.304 0.044 . 1 . . . . 79 L CG . 6658 1 763 . 1 1 79 79 LEU N N 15 123.162 0.052 . 1 . . . . 79 L N . 6658 1 764 . 1 1 80 80 ASP H H 1 8.776 0.019 . 1 . . . . 80 D HN . 6658 1 765 . 1 1 80 80 ASP HA H 1 4.053 0.007 . 1 . . . . 80 D HA . 6658 1 766 . 1 1 80 80 ASP HB2 H 1 2.947 0.009 . 2 . . . . 80 D HB2 . 6658 1 767 . 1 1 80 80 ASP HB3 H 1 2.876 0.012 . 2 . . . . 80 D HB3 . 6658 1 768 . 1 1 80 80 ASP C C 13 174.349 0 . 1 . . . . 80 D C . 6658 1 769 . 1 1 80 80 ASP CA C 13 56.173 0.071 . 1 . . . . 80 D CA . 6658 1 770 . 1 1 80 80 ASP CB C 13 39.747 0.054 . 1 . . . . 80 D CB . 6658 1 771 . 1 1 80 80 ASP N N 15 110.968 0.098 . 1 . . . . 80 D N . 6658 1 772 . 1 1 81 81 ARG H H 1 7.812 0.004 . 1 . . . . 81 R HN . 6658 1 773 . 1 1 81 81 ARG HA H 1 4.449 0.006 . 1 . . . . 81 R HA . 6658 1 774 . 1 1 81 81 ARG HB2 H 1 1.599 0.007 . 2 . . . . 81 R HB2 . 6658 1 775 . 1 1 81 81 ARG HB3 H 1 1.672 0.001 . 2 . . . . 81 R HB3 . 6658 1 776 . 1 1 81 81 ARG HD2 H 1 3.107 0.007 . 2 . . . . 81 R HD2 . 6658 1 777 . 1 1 81 81 ARG HD3 H 1 3.055 0.002 . 2 . . . . 81 R HD3 . 6658 1 778 . 1 1 81 81 ARG CA C 13 53.914 0.059 . 1 . . . . 81 R CA . 6658 1 779 . 1 1 81 81 ARG CB C 13 31.999 0 . 1 . . . . 81 R CB . 6658 1 780 . 1 1 81 81 ARG CD C 13 43.17 0.026 . 1 . . . . 81 R CD . 6658 1 781 . 1 1 81 81 ARG N N 15 119.074 0.056 . 1 . . . . 81 R N . 6658 1 782 . 1 1 82 82 HIS H H 1 8.122 0.007 . 1 . . . . 82 H HN . 6658 1 783 . 1 1 82 82 HIS HA H 1 5.589 0.004 . 1 . . . . 82 H HA . 6658 1 784 . 1 1 82 82 HIS HB2 H 1 2.833 0.007 . 2 . . . . 82 H HB2 . 6658 1 785 . 1 1 82 82 HIS HB3 H 1 2.695 0.005 . 2 . . . . 82 H HB3 . 6658 1 786 . 1 1 82 82 HIS HD2 H 1 7.924 0.019 . 1 . . . . 82 H HD2 . 6658 1 787 . 1 1 82 82 HIS HE1 H 1 7.272 0 . 1 . . . . 82 H HE1 . 6658 1 788 . 1 1 82 82 HIS CA C 13 56.106 0.057 . 1 . . . . 82 H CA . 6658 1 789 . 1 1 82 82 HIS CB C 13 32.448 0.114 . 1 . . . . 82 H CB . 6658 1 790 . 1 1 82 82 HIS CD2 C 13 120.292 0 . 1 . . . . 82 H CD2 . 6658 1 791 . 1 1 82 82 HIS N N 15 118.075 0.059 . 1 . . . . 82 H N . 6658 1 792 . 1 1 82 82 HIS ND1 N 15 225.025 0.002 . 1 . . . . 82 H ND1 . 6658 1 793 . 1 1 82 82 HIS NE2 N 15 170.459 0.013 . 1 . . . . 82 H NE2 . 6658 1 794 . 1 1 83 83 TRP H H 1 9.063 0.003 . 1 . . . . 83 W HN . 6658 1 795 . 1 1 83 83 TRP HA H 1 5.792 0.009 . 1 . . . . 83 W HA . 6658 1 796 . 1 1 83 83 TRP HB2 H 1 3.476 0.014 . 2 . . . . 83 W HB2 . 6658 1 797 . 1 1 83 83 TRP HB3 H 1 2.661 0.015 . 2 . . . . 83 W HB3 . 6658 1 798 . 1 1 83 83 TRP HD1 H 1 7.036 0.01 . 1 . . . . 83 W HD1 . 6658 1 799 . 1 1 83 83 TRP HE1 H 1 9.695 0.008 . 1 . . . . 83 W HE1 . 6658 1 800 . 1 1 83 83 TRP HE3 H 1 6.92 0.034 . 4 . . . . 83 W HE3 . 6658 1 801 . 1 1 83 83 TRP HZ3 H 1 7.149 0.01 . 4 . . . . 83 W HZ3 . 6658 1 802 . 1 1 83 83 TRP C C 13 178.889 0.056 . 1 . . . . 83 W C . 6658 1 803 . 1 1 83 83 TRP CA C 13 56.171 0.049 . 1 . . . . 83 W CA . 6658 1 804 . 1 1 83 83 TRP CB C 13 32.977 0.069 . 1 . . . . 83 W CB . 6658 1 805 . 1 1 83 83 TRP CD1 C 13 113.406 0.053 . 1 . . . . 83 W CD1 . 6658 1 806 . 1 1 83 83 TRP N N 15 117.114 0.079 . 1 . . . . 83 W N . 6658 1 807 . 1 1 83 83 TRP NE1 N 15 128.949 0.033 . 1 . . . . 83 W NE1 . 6658 1 808 . 1 1 84 84 HIS H H 1 9.25 0.008 . 1 . . . . 84 H HN . 6658 1 809 . 1 1 84 84 HIS HA H 1 4.956 0.005 . 1 . . . . 84 H HA . 6658 1 810 . 1 1 84 84 HIS HB2 H 1 3.82 0.018 . 2 . . . . 84 H HB2 . 6658 1 811 . 1 1 84 84 HIS HB3 H 1 3.713 0.009 . 2 . . . . 84 H HB3 . 6658 1 812 . 1 1 84 84 HIS HD2 H 1 7.023 0 . 1 . . . . 84 H HD2 . 6658 1 813 . 1 1 84 84 HIS HE1 H 1 7.94 0 . 1 . . . . 84 H HE1 . 6658 1 814 . 1 1 84 84 HIS C C 13 179.242 0 . 1 . . . . 84 H C . 6658 1 815 . 1 1 84 84 HIS CA C 13 58.902 0.05 . 1 . . . . 84 H CA . 6658 1 816 . 1 1 84 84 HIS CB C 13 32.08 0.07 . 1 . . . . 84 H CB . 6658 1 817 . 1 1 84 84 HIS N N 15 121.072 0.068 . 1 . . . . 84 H N . 6658 1 818 . 1 1 84 84 HIS ND1 N 15 213.397 0.007 . 1 . . . . 84 H ND1 . 6658 1 819 . 1 1 84 84 HIS NE2 N 15 179.298 0.005 . 1 . . . . 84 H NE2 . 6658 1 820 . 1 1 85 85 SER H H 1 9.058 0 . 1 . . . . 85 S HN . 6658 1 821 . 1 1 85 85 SER HA H 1 4.324 0.003 . 1 . . . . 85 S HA . 6658 1 822 . 1 1 85 85 SER HB2 H 1 4.078 0.003 . 2 . . . . 85 S HB2 . 6658 1 823 . 1 1 85 85 SER HB3 H 1 3.95 0.002 . 2 . . . . 85 S HB3 . 6658 1 824 . 1 1 85 85 SER CA C 13 61.881 0.021 . 1 . . . . 85 S CA . 6658 1 825 . 1 1 85 85 SER CB C 13 62.292 0.023 . 1 . . . . 85 S CB . 6658 1 826 . 1 1 85 85 SER N N 15 116.928 0 . 1 . . . . 85 S N . 6658 1 827 . 1 1 86 86 LYS HA H 1 4.268 0.005 . 1 . . . . 86 K HA . 6658 1 828 . 1 1 86 86 LYS HB2 H 1 1.909 0.008 . 2 . . . . 86 K HB2 . 6658 1 829 . 1 1 86 86 LYS HB3 H 1 1.856 0.005 . 2 . . . . 86 K HB3 . 6658 1 830 . 1 1 86 86 LYS HD2 H 1 1.592 0.003 . 2 . . . . 86 K HD2 . 6658 1 831 . 1 1 86 86 LYS HE2 H 1 2.772 0.004 . 2 . . . . 86 K HE2 . 6658 1 832 . 1 1 86 86 LYS HE3 H 1 2.656 0.002 . 2 . . . . 86 K HE3 . 6658 1 833 . 1 1 86 86 LYS HG2 H 1 1.662 0.006 . 2 . . . . 86 K HG2 . 6658 1 834 . 1 1 86 86 LYS HG3 H 1 1.419 0.007 . 2 . . . . 86 K HG3 . 6658 1 835 . 1 1 86 86 LYS C C 13 176.771 0 . 1 . . . . 86 K C . 6658 1 836 . 1 1 86 86 LYS CA C 13 57.532 0.055 . 1 . . . . 86 K CA . 6658 1 837 . 1 1 86 86 LYS CB C 13 31.902 0.036 . 1 . . . . 86 K CB . 6658 1 838 . 1 1 86 86 LYS CD C 13 29.268 0.12 . 1 . . . . 86 K CD . 6658 1 839 . 1 1 86 86 LYS CE C 13 42.156 0.055 . 1 . . . . 86 K CE . 6658 1 840 . 1 1 86 86 LYS CG C 13 25.276 0.075 . 1 . . . . 86 K CG . 6658 1 841 . 1 1 87 87 CYS H H 1 7.545 0.004 . 1 . . . . 87 C HN . 6658 1 842 . 1 1 87 87 CYS HA H 1 4.39 0.016 . 1 . . . . 87 C HA . 6658 1 843 . 1 1 87 87 CYS HB2 H 1 3.436 0.012 . 2 . . . . 87 C HB2 . 6658 1 844 . 1 1 87 87 CYS HB3 H 1 3.286 0.014 . 2 . . . . 87 C HB3 . 6658 1 845 . 1 1 87 87 CYS C C 13 174.577 0.024 . 1 . . . . 87 C C . 6658 1 846 . 1 1 87 87 CYS CA C 13 61.339 0.074 . 1 . . . . 87 C CA . 6658 1 847 . 1 1 87 87 CYS CB C 13 32.601 0.081 . 1 . . . . 87 C CB . 6658 1 848 . 1 1 87 87 CYS N N 15 116.847 0.104 . 1 . . . . 87 C N . 6658 1 849 . 1 1 88 88 LEU H H 1 7.037 0.011 . 1 . . . . 88 L HN . 6658 1 850 . 1 1 88 88 LEU HA H 1 3.976 0.01 . 1 . . . . 88 L HA . 6658 1 851 . 1 1 88 88 LEU HB2 H 1 1.733 0.006 . 2 . . . . 88 L HB2 . 6658 1 852 . 1 1 88 88 LEU HB3 H 1 0.507 0.007 . 2 . . . . 88 L HB3 . 6658 1 853 . 1 1 88 88 LEU HD11 H 1 -0.754 0.005 . 2 . . . . 88 L HD1# . 6658 1 854 . 1 1 88 88 LEU HD12 H 1 -0.754 0.005 . 2 . . . . 88 L HD1# . 6658 1 855 . 1 1 88 88 LEU HD13 H 1 -0.754 0.005 . 2 . . . . 88 L HD1# . 6658 1 856 . 1 1 88 88 LEU HD21 H 1 0.865 0.011 . 2 . . . . 88 L HD2# . 6658 1 857 . 1 1 88 88 LEU HD22 H 1 0.865 0.011 . 2 . . . . 88 L HD2# . 6658 1 858 . 1 1 88 88 LEU HD23 H 1 0.865 0.011 . 2 . . . . 88 L HD2# . 6658 1 859 . 1 1 88 88 LEU HG H 1 0.101 0.003 . 1 . . . . 88 L HG . 6658 1 860 . 1 1 88 88 LEU C C 13 172.339 0.004 . 1 . . . . 88 L C . 6658 1 861 . 1 1 88 88 LEU CA C 13 54.039 0.075 . 1 . . . . 88 L CA . 6658 1 862 . 1 1 88 88 LEU CB C 13 39.117 0.06 . 1 . . . . 88 L CB . 6658 1 863 . 1 1 88 88 LEU CD1 C 13 20.564 0.034 . 2 . . . . 88 L CD1 . 6658 1 864 . 1 1 88 88 LEU CD2 C 13 26.864 0.09 . 2 . . . . 88 L CD2 . 6658 1 865 . 1 1 88 88 LEU CG C 13 27.068 0.079 . 1 . . . . 88 L CG . 6658 1 866 . 1 1 88 88 LEU N N 15 124.086 0.088 . 1 . . . . 88 L N . 6658 1 867 . 1 1 89 89 LYS H H 1 7.261 0.014 . 1 . . . . 89 K HN . 6658 1 868 . 1 1 89 89 LYS HA H 1 4.985 0.006 . 1 . . . . 89 K HA . 6658 1 869 . 1 1 89 89 LYS HB2 H 1 1.291 0.02 . 2 . . . . 89 K HB2 . 6658 1 870 . 1 1 89 89 LYS HB3 H 1 1.206 0.008 . 2 . . . . 89 K HB3 . 6658 1 871 . 1 1 89 89 LYS HD3 H 1 1.596 0.012 . 2 . . . . 89 K HD3 . 6658 1 872 . 1 1 89 89 LYS HE2 H 1 2.928 0.004 . 2 . . . . 89 K HE2 . 6658 1 873 . 1 1 89 89 LYS HG2 H 1 1.036 0.022 . 1 . . . . 89 K HG# . 6658 1 874 . 1 1 89 89 LYS HG3 H 1 1.036 0.022 . 1 . . . . 89 K HG# . 6658 1 875 . 1 1 89 89 LYS C C 13 174.164 0.042 . 1 . . . . 89 K C . 6658 1 876 . 1 1 89 89 LYS CA C 13 52.933 0.049 . 1 . . . . 89 K CA . 6658 1 877 . 1 1 89 89 LYS CB C 13 36.319 0.082 . 1 . . . . 89 K CB . 6658 1 878 . 1 1 89 89 LYS CD C 13 29.593 0.026 . 1 . . . . 89 K CD . 6658 1 879 . 1 1 89 89 LYS CE C 13 41.955 0.024 . 1 . . . . 89 K CE . 6658 1 880 . 1 1 89 89 LYS CG C 13 23.374 0.017 . 1 . . . . 89 K CG . 6658 1 881 . 1 1 89 89 LYS N N 15 122.52 0.079 . 1 . . . . 89 K N . 6658 1 882 . 1 1 90 90 CYS H H 1 8.072 0.004 . 1 . . . . 90 C HN . 6658 1 883 . 1 1 90 90 CYS HA H 1 4.001 0.009 . 1 . . . . 90 C HA . 6658 1 884 . 1 1 90 90 CYS HB2 H 1 3.525 0.014 . 2 . . . . 90 C HB2 . 6658 1 885 . 1 1 90 90 CYS HB3 H 1 2.944 0.015 . 2 . . . . 90 C HB3 . 6658 1 886 . 1 1 90 90 CYS C C 13 177.357 0.062 . 1 . . . . 90 C C . 6658 1 887 . 1 1 90 90 CYS CA C 13 59.856 0.095 . 1 . . . . 90 C CA . 6658 1 888 . 1 1 90 90 CYS CB C 13 31.842 0.047 . 1 . . . . 90 C CB . 6658 1 889 . 1 1 90 90 CYS N N 15 121.661 0.059 . 1 . . . . 90 C N . 6658 1 890 . 1 1 91 91 SER H H 1 9.14 0.008 . 1 . . . . 91 S HN . 6658 1 891 . 1 1 91 91 SER HA H 1 4.159 0.004 . 1 . . . . 91 S HA . 6658 1 892 . 1 1 91 91 SER HB2 H 1 3.7 0.005 . 2 . . . . 91 S HB2 . 6658 1 893 . 1 1 91 91 SER HB3 H 1 3.918 0.005 . 2 . . . . 91 S HB3 . 6658 1 894 . 1 1 91 91 SER C C 13 173.709 0.079 . 1 . . . . 91 S C . 6658 1 895 . 1 1 91 91 SER CA C 13 62.125 0.094 . 1 . . . . 91 S CA . 6658 1 896 . 1 1 91 91 SER CB C 13 64.027 0.093 . 1 . . . . 91 S CB . 6658 1 897 . 1 1 91 91 SER N N 15 126.353 0.068 . 1 . . . . 91 S N . 6658 1 898 . 1 1 92 92 ASP H H 1 8.857 0.01 . 1 . . . . 92 D HN . 6658 1 899 . 1 1 92 92 ASP HA H 1 4.957 0.009 . 1 . . . . 92 D HA . 6658 1 900 . 1 1 92 92 ASP HB2 H 1 2.545 0.015 . 2 . . . . 92 D HB2 . 6658 1 901 . 1 1 92 92 ASP HB3 H 1 2.641 0.006 . 2 . . . . 92 D HB3 . 6658 1 902 . 1 1 92 92 ASP C C 13 176.314 0.041 . 1 . . . . 92 D C . 6658 1 903 . 1 1 92 92 ASP CA C 13 56.045 0.041 . 1 . . . . 92 D CA . 6658 1 904 . 1 1 92 92 ASP CB C 13 42.494 0.052 . 1 . . . . 92 D CB . 6658 1 905 . 1 1 92 92 ASP N N 15 121.303 0.097 . 1 . . . . 92 D N . 6658 1 906 . 1 1 93 93 CYS H H 1 7.999 0.006 . 1 . . . . 93 C HN . 6658 1 907 . 1 1 93 93 CYS HA H 1 4.764 0.004 . 1 . . . . 93 C HA . 6658 1 908 . 1 1 93 93 CYS HB2 H 1 3.111 0.004 . 2 . . . . 93 C HB2 . 6658 1 909 . 1 1 93 93 CYS HB3 H 1 3.188 0.009 . 2 . . . . 93 C HB3 . 6658 1 910 . 1 1 93 93 CYS C C 13 176.512 0.057 . 1 . . . . 93 C C . 6658 1 911 . 1 1 93 93 CYS CA C 13 59.22 0.047 . 1 . . . . 93 C CA . 6658 1 912 . 1 1 93 93 CYS CB C 13 30.186 0.05 . 1 . . . . 93 C CB . 6658 1 913 . 1 1 93 93 CYS N N 15 118.128 0.102 . 1 . . . . 93 C N . 6658 1 914 . 1 1 94 94 HIS H H 1 7.671 0.01 . 1 . . . . 94 H HN . 6658 1 915 . 1 1 94 94 HIS HA H 1 4.489 0.011 . 1 . . . . 94 H HA . 6658 1 916 . 1 1 94 94 HIS HB2 H 1 3.366 0.006 . 2 . . . . 94 H HB2 . 6658 1 917 . 1 1 94 94 HIS HB3 H 1 3.604 0.014 . 2 . . . . 94 H HB3 . 6658 1 918 . 1 1 94 94 HIS HD2 H 1 7.059 0.035 . 1 . . . . 94 H HD2 . 6658 1 919 . 1 1 94 94 HIS HE1 H 1 7.982 0 . 1 . . . . 94 H HE1 . 6658 1 920 . 1 1 94 94 HIS C C 13 173.727 0.089 . 1 . . . . 94 H C . 6658 1 921 . 1 1 94 94 HIS CA C 13 56.906 0.096 . 1 . . . . 94 H CA . 6658 1 922 . 1 1 94 94 HIS CB C 13 27.359 0.045 . 1 . . . . 94 H CB . 6658 1 923 . 1 1 94 94 HIS CD2 C 13 118.855 0.029 . 1 . . . . 94 H CD2 . 6658 1 924 . 1 1 94 94 HIS N N 15 115.8 0.062 . 1 . . . . 94 H N . 6658 1 925 . 1 1 94 94 HIS ND1 N 15 214.501 0.003 . 1 . . . . 94 H ND1 . 6658 1 926 . 1 1 94 94 HIS NE2 N 15 173.724 0.073 . 1 . . . . 94 H NE2 . 6658 1 927 . 1 1 95 95 VAL H H 1 8.378 0.004 . 1 . . . . 95 V HN . 6658 1 928 . 1 1 95 95 VAL HA H 1 4.561 0.007 . 1 . . . . 95 V HA . 6658 1 929 . 1 1 95 95 VAL HB H 1 2.43 0.006 . 1 . . . . 95 V HB . 6658 1 930 . 1 1 95 95 VAL HG11 H 1 1.034 0.006 . 2 . . . . 95 V HG1# . 6658 1 931 . 1 1 95 95 VAL HG12 H 1 1.034 0.006 . 2 . . . . 95 V HG1# . 6658 1 932 . 1 1 95 95 VAL HG13 H 1 1.034 0.006 . 2 . . . . 95 V HG1# . 6658 1 933 . 1 1 95 95 VAL HG21 H 1 1.177 0.007 . 2 . . . . 95 V HG2# . 6658 1 934 . 1 1 95 95 VAL HG22 H 1 1.177 0.007 . 2 . . . . 95 V HG2# . 6658 1 935 . 1 1 95 95 VAL HG23 H 1 1.177 0.007 . 2 . . . . 95 V HG2# . 6658 1 936 . 1 1 95 95 VAL C C 13 177.005 0 . 1 . . . . 95 V C . 6658 1 937 . 1 1 95 95 VAL CA C 13 60.909 0.132 . 1 . . . . 95 V CA . 6658 1 938 . 1 1 95 95 VAL CB C 13 32.809 0.135 . 1 . . . . 95 V CB . 6658 1 939 . 1 1 95 95 VAL CG1 C 13 21.096 0.078 . 2 . . . . 95 V CG1 . 6658 1 940 . 1 1 95 95 VAL CG2 C 13 22.093 0.078 . 2 . . . . 95 V CG2 . 6658 1 941 . 1 1 95 95 VAL N N 15 124.139 0.068 . 1 . . . . 95 V N . 6658 1 942 . 1 1 96 96 PRO HA H 1 4.54 0.014 . 1 . . . . 96 P HA . 6658 1 943 . 1 1 96 96 PRO HB2 H 1 2.4 0.01 . 2 . . . . 96 P HB2 . 6658 1 944 . 1 1 96 96 PRO HB3 H 1 1.856 0.004 . 2 . . . . 96 P HB3 . 6658 1 945 . 1 1 96 96 PRO HD2 H 1 3.697 0.004 . 2 . . . . 96 P HD2 . 6658 1 946 . 1 1 96 96 PRO HD3 H 1 4.102 0.005 . 2 . . . . 96 P HD3 . 6658 1 947 . 1 1 96 96 PRO HG2 H 1 2.138 0.003 . 2 . . . . 96 P HG2 . 6658 1 948 . 1 1 96 96 PRO HG3 H 1 1.867 0.006 . 2 . . . . 96 P HG3 . 6658 1 949 . 1 1 96 96 PRO C C 13 176.803 0.025 . 1 . . . . 96 P C . 6658 1 950 . 1 1 96 96 PRO CA C 13 63.213 0.07 . 1 . . . . 96 P CA . 6658 1 951 . 1 1 96 96 PRO CB C 13 31.955 0.082 . 1 . . . . 96 P CB . 6658 1 952 . 1 1 96 96 PRO CD C 13 51.809 0.032 . 1 . . . . 96 P CD . 6658 1 953 . 1 1 96 96 PRO CG C 13 28.234 0.037 . 1 . . . . 96 P CG . 6658 1 954 . 1 1 97 97 LEU H H 1 8.237 0.006 . 1 . . . . 97 L HN . 6658 1 955 . 1 1 97 97 LEU HA H 1 4.409 0.004 . 1 . . . . 97 L HA . 6658 1 956 . 1 1 97 97 LEU HB2 H 1 1.199 0.012 . 2 . . . . 97 L HB2 . 6658 1 957 . 1 1 97 97 LEU HB3 H 1 0.95 0.006 . 2 . . . . 97 L HB3 . 6658 1 958 . 1 1 97 97 LEU HD11 H 1 1.632 0.014 . 2 . . . . 97 L HD1# . 6658 1 959 . 1 1 97 97 LEU HD12 H 1 1.632 0.014 . 2 . . . . 97 L HD1# . 6658 1 960 . 1 1 97 97 LEU HD13 H 1 1.632 0.014 . 2 . . . . 97 L HD1# . 6658 1 961 . 1 1 97 97 LEU HD21 H 1 0.355 0.007 . 2 . . . . 97 L HD2# . 6658 1 962 . 1 1 97 97 LEU HD22 H 1 0.355 0.007 . 2 . . . . 97 L HD2# . 6658 1 963 . 1 1 97 97 LEU HD23 H 1 0.355 0.007 . 2 . . . . 97 L HD2# . 6658 1 964 . 1 1 97 97 LEU HG H 1 0.844 0.013 . 1 . . . . 97 L HG . 6658 1 965 . 1 1 97 97 LEU C C 13 174.695 0.014 . 1 . . . . 97 L C . 6658 1 966 . 1 1 97 97 LEU CA C 13 54.162 0.059 . 1 . . . . 97 L CA . 6658 1 967 . 1 1 97 97 LEU CB C 13 43.338 0.113 . 1 . . . . 97 L CB . 6658 1 968 . 1 1 97 97 LEU CD1 C 13 26.178 0.088 . 2 . . . . 97 L CD1 . 6658 1 969 . 1 1 97 97 LEU CD2 C 13 26.285 0.039 . 2 . . . . 97 L CD2 . 6658 1 970 . 1 1 97 97 LEU CG C 13 23.39 0.038 . 1 . . . . 97 L CG . 6658 1 971 . 1 1 97 97 LEU N N 15 125.774 0.095 . 1 . . . . 97 L N . 6658 1 972 . 1 1 98 98 ALA H H 1 7.917 0.008 . 1 . . . . 98 A HN . 6658 1 973 . 1 1 98 98 ALA HA H 1 4.421 0.006 . 1 . . . . 98 A HA . 6658 1 974 . 1 1 98 98 ALA HB1 H 1 1.35 0.005 . 1 . . . . 98 A HB# . 6658 1 975 . 1 1 98 98 ALA HB2 H 1 1.35 0.005 . 1 . . . . 98 A HB# . 6658 1 976 . 1 1 98 98 ALA HB3 H 1 1.35 0.005 . 1 . . . . 98 A HB# . 6658 1 977 . 1 1 98 98 ALA C C 13 176.888 0.077 . 1 . . . . 98 A C . 6658 1 978 . 1 1 98 98 ALA CA C 13 51.551 0.093 . 1 . . . . 98 A CA . 6658 1 979 . 1 1 98 98 ALA CB C 13 21.814 0.088 . 1 . . . . 98 A CB . 6658 1 980 . 1 1 98 98 ALA N N 15 121.856 0.108 . 1 . . . . 98 A N . 6658 1 981 . 1 1 99 99 GLU H H 1 8.565 0.004 . 1 . . . . 99 E HN . 6658 1 982 . 1 1 99 99 GLU HA H 1 4.147 0.005 . 1 . . . . 99 E HA . 6658 1 983 . 1 1 99 99 GLU HB2 H 1 2.302 0.011 . 2 . . . . 99 E HB2 . 6658 1 984 . 1 1 99 99 GLU HB3 H 1 2.187 0.008 . 2 . . . . 99 E HB3 . 6658 1 985 . 1 1 99 99 GLU HG2 H 1 2.269 0.004 . 2 . . . . 99 E HG2 . 6658 1 986 . 1 1 99 99 GLU HG3 H 1 2.184 0.006 . 2 . . . . 99 E HG3 . 6658 1 987 . 1 1 99 99 GLU C C 13 175.895 0.018 . 1 . . . . 99 E C . 6658 1 988 . 1 1 99 99 GLU CA C 13 60.65 0.061 . 1 . . . . 99 E CA . 6658 1 989 . 1 1 99 99 GLU CB C 13 30.656 0.066 . 1 . . . . 99 E CB . 6658 1 990 . 1 1 99 99 GLU CG C 13 36.739 0.045 . 1 . . . . 99 E CG . 6658 1 991 . 1 1 99 99 GLU N N 15 116.142 0.015 . 1 . . . . 99 E N . 6658 1 992 . 1 1 100 100 ARG H H 1 8.815 0.006 . 1 . . . . 100 R HN . 6658 1 993 . 1 1 100 100 ARG HA H 1 5.09 0.017 . 1 . . . . 100 R HA . 6658 1 994 . 1 1 100 100 ARG HB2 H 1 1.559 0.011 . 2 . . . . 100 R HB2 . 6658 1 995 . 1 1 100 100 ARG HB3 H 1 1.806 0.007 . 2 . . . . 100 R HB3 . 6658 1 996 . 1 1 100 100 ARG HD3 H 1 3.133 0.008 . 2 . . . . 100 R HD3 . 6658 1 997 . 1 1 100 100 ARG HG2 H 1 1.519 0.01 . 2 . . . . 100 R HG2 . 6658 1 998 . 1 1 100 100 ARG HG3 H 1 1.446 0.02 . 2 . . . . 100 R HG3 . 6658 1 999 . 1 1 100 100 ARG C C 13 173.93 0.06 . 1 . . . . 100 R C . 6658 1 1000 . 1 1 100 100 ARG CA C 13 54.776 0.137 . 1 . . . . 100 R CA . 6658 1 1001 . 1 1 100 100 ARG CB C 13 33.354 0.101 . 1 . . . . 100 R CB . 6658 1 1002 . 1 1 100 100 ARG CD C 13 43.262 0.057 . 1 . . . . 100 R CD . 6658 1 1003 . 1 1 100 100 ARG CG C 13 26.339 0.083 . 1 . . . . 100 R CG . 6658 1 1004 . 1 1 100 100 ARG N N 15 119.661 0.065 . 1 . . . . 100 R N . 6658 1 1005 . 1 1 101 101 CYS H H 1 8.845 0.007 . 1 . . . . 101 C HN . 6658 1 1006 . 1 1 101 101 CYS HA H 1 4.873 0.006 . 1 . . . . 101 C HA . 6658 1 1007 . 1 1 101 101 CYS HB2 H 1 2.727 0.01 . 2 . . . . 101 C HB2 . 6658 1 1008 . 1 1 101 101 CYS HB3 H 1 2.767 0.013 . 2 . . . . 101 C HB3 . 6658 1 1009 . 1 1 101 101 CYS C C 13 169.856 0 . 1 . . . . 101 C C . 6658 1 1010 . 1 1 101 101 CYS CA C 13 55.351 0.091 . 1 . . . . 101 C CA . 6658 1 1011 . 1 1 101 101 CYS CB C 13 32.47 0.079 . 1 . . . . 101 C CB . 6658 1 1012 . 1 1 101 101 CYS N N 15 115.365 0.058 . 1 . . . . 101 C N . 6658 1 1013 . 1 1 102 102 PHE H H 1 8.589 0.005 . 1 . . . . 102 F HN . 6658 1 1014 . 1 1 102 102 PHE HA H 1 4.914 0.009 . 1 . . . . 102 F HA . 6658 1 1015 . 1 1 102 102 PHE HB2 H 1 2.246 0.011 . 2 . . . . 102 F HB2 . 6658 1 1016 . 1 1 102 102 PHE HB3 H 1 1.701 0.009 . 2 . . . . 102 F HB3 . 6658 1 1017 . 1 1 102 102 PHE HD1 H 1 6.377 0.013 . 1 . . . . 102 F HD# . 6658 1 1018 . 1 1 102 102 PHE HD2 H 1 6.377 0.013 . 1 . . . . 102 F HD# . 6658 1 1019 . 1 1 102 102 PHE HE1 H 1 7.07 0.004 . 1 . . . . 102 F HE# . 6658 1 1020 . 1 1 102 102 PHE HE2 H 1 7.07 0.004 . 1 . . . . 102 F HE# . 6658 1 1021 . 1 1 102 102 PHE HZ H 1 7.236 0.006 . 1 . . . . 102 F HZ . 6658 1 1022 . 1 1 102 102 PHE C C 13 175.223 0.023 . 1 . . . . 102 F C . 6658 1 1023 . 1 1 102 102 PHE CA C 13 56.496 0.075 . 1 . . . . 102 F CA . 6658 1 1024 . 1 1 102 102 PHE CB C 13 42.354 0.072 . 1 . . . . 102 F CB . 6658 1 1025 . 1 1 102 102 PHE CD1 C 13 130.846 0.028 . 1 . . . . 102 F CD# . 6658 1 1026 . 1 1 102 102 PHE CD2 C 13 130.846 0.028 . 1 . . . . 102 F CD# . 6658 1 1027 . 1 1 102 102 PHE CE1 C 13 130.26 0.027 . 1 . . . . 102 F CE# . 6658 1 1028 . 1 1 102 102 PHE CE2 C 13 130.26 0.027 . 1 . . . . 102 F CE# . 6658 1 1029 . 1 1 102 102 PHE CZ C 13 129.409 0 . 1 . . . . 102 F CZ . 6658 1 1030 . 1 1 102 102 PHE N N 15 117.585 0.093 . 1 . . . . 102 F N . 6658 1 1031 . 1 1 103 103 SER H H 1 8.662 0.006 . 1 . . . . 103 S HN . 6658 1 1032 . 1 1 103 103 SER HA H 1 5.356 0.007 . 1 . . . . 103 S HA . 6658 1 1033 . 1 1 103 103 SER HB2 H 1 3.708 0.005 . 2 . . . . 103 S HB2 . 6658 1 1034 . 1 1 103 103 SER HB3 H 1 3.449 0.007 . 2 . . . . 103 S HB3 . 6658 1 1035 . 1 1 103 103 SER C C 13 173.787 0.12 . 1 . . . . 103 S C . 6658 1 1036 . 1 1 103 103 SER CA C 13 56.754 0.064 . 1 . . . . 103 S CA . 6658 1 1037 . 1 1 103 103 SER CB C 13 66.219 0.062 . 1 . . . . 103 S CB . 6658 1 1038 . 1 1 103 103 SER N N 15 115.388 0.057 . 1 . . . . 103 S N . 6658 1 1039 . 1 1 104 104 ARG H H 1 8.166 0.012 . 1 . . . . 104 R HN . 6658 1 1040 . 1 1 104 104 ARG HA H 1 4.46 0.005 . 1 . . . . 104 R HA . 6658 1 1041 . 1 1 104 104 ARG HB2 H 1 2.085 0.009 . 2 . . . . 104 R HB2 . 6658 1 1042 . 1 1 104 104 ARG HB3 H 1 1.995 0.005 . 2 . . . . 104 R HB3 . 6658 1 1043 . 1 1 104 104 ARG HD2 H 1 2.534 0.006 . 2 . . . . 104 R HD2 . 6658 1 1044 . 1 1 104 104 ARG HD3 H 1 2.462 0.004 . 2 . . . . 104 R HD3 . 6658 1 1045 . 1 1 104 104 ARG HE H 1 7.503 0.001 . 1 . . . . 104 R HE . 6658 1 1046 . 1 1 104 104 ARG HH11 H 1 7.763 0.006 . 2 . . . . 104 R HH11 . 6658 1 1047 . 1 1 104 104 ARG HH21 H 1 7.077 0.001 . 2 . . . . 104 R HH21 . 6658 1 1048 . 1 1 104 104 ARG C C 13 176.398 0 . 1 . . . . 104 R C . 6658 1 1049 . 1 1 104 104 ARG CA C 13 55.718 0.084 . 1 . . . . 104 R CA . 6658 1 1050 . 1 1 104 104 ARG CB C 13 32.648 0.145 . 1 . . . . 104 R CB . 6658 1 1051 . 1 1 104 104 ARG N N 15 124.04 0.172 . 1 . . . . 104 R N . 6658 1 1052 . 1 1 104 104 ARG NE N 15 112.449 0.035 . 1 . . . . 104 R NE . 6658 1 1053 . 1 1 104 104 ARG NH1 N 15 112.431 0.048 . 1 . . . . 104 R NH1 . 6658 1 1054 . 1 1 104 104 ARG NH2 N 15 112.563 0.025 . 1 . . . . 104 R NH2 . 6658 1 1055 . 1 1 105 105 GLY H H 1 8.361 0.006 . 1 . . . . 105 G HN . 6658 1 1056 . 1 1 105 105 GLY CA C 13 45.397 0.032 . 1 . . . . 105 G CA . 6658 1 1057 . 1 1 105 105 GLY N N 15 110.188 0.071 . 1 . . . . 105 G N . 6658 1 1058 . 1 1 106 106 GLU H H 1 8.232 0 . 1 . . . . 106 E HN . 6658 1 1059 . 1 1 106 106 GLU HA H 1 4.357 0.006 . 1 . . . . 106 E HA . 6658 1 1060 . 1 1 106 106 GLU HB2 H 1 2.352 0.004 . 2 . . . . 106 E HB2 . 6658 1 1061 . 1 1 106 106 GLU HB3 H 1 2.096 0.013 . 2 . . . . 106 E HB3 . 6658 1 1062 . 1 1 106 106 GLU HG2 H 1 2.33 0.004 . 2 . . . . 106 E HG2 . 6658 1 1063 . 1 1 106 106 GLU HG3 H 1 2.285 0.002 . 2 . . . . 106 E HG3 . 6658 1 1064 . 1 1 106 106 GLU CA C 13 56.842 0.099 . 1 . . . . 106 E CA . 6658 1 1065 . 1 1 106 106 GLU CB C 13 29.43 0.076 . 1 . . . . 106 E CB . 6658 1 1066 . 1 1 106 106 GLU CG C 13 36.547 0.056 . 1 . . . . 106 E CG . 6658 1 1067 . 1 1 106 106 GLU N N 15 120.603 0 . 1 . . . . 106 E N . 6658 1 1068 . 1 1 107 107 SER H H 1 7.806 0.014 . 1 . . . . 107 S HN . 6658 1 1069 . 1 1 107 107 SER HA H 1 4.774 0.008 . 1 . . . . 107 S HA . 6658 1 1070 . 1 1 107 107 SER HB2 H 1 3.632 0.01 . 2 . . . . 107 S HB2 . 6658 1 1071 . 1 1 107 107 SER HB3 H 1 3.895 0.005 . 2 . . . . 107 S HB3 . 6658 1 1072 . 1 1 107 107 SER C C 13 172.465 0.015 . 1 . . . . 107 S C . 6658 1 1073 . 1 1 107 107 SER CA C 13 58.586 0.121 . 1 . . . . 107 S CA . 6658 1 1074 . 1 1 107 107 SER CB C 13 65.933 0.056 . 1 . . . . 107 S CB . 6658 1 1075 . 1 1 107 107 SER N N 15 115.809 0.113 . 1 . . . . 107 S N . 6658 1 1076 . 1 1 108 108 VAL H H 1 7.953 0.004 . 1 . . . . 108 V HN . 6658 1 1077 . 1 1 108 108 VAL HA H 1 4.876 0.005 . 1 . . . . 108 V HA . 6658 1 1078 . 1 1 108 108 VAL HB H 1 1.697 0.008 . 1 . . . . 108 V HB . 6658 1 1079 . 1 1 108 108 VAL HG11 H 1 0.611 0.003 . 2 . . . . 108 V HG1# . 6658 1 1080 . 1 1 108 108 VAL HG12 H 1 0.611 0.003 . 2 . . . . 108 V HG1# . 6658 1 1081 . 1 1 108 108 VAL HG13 H 1 0.611 0.003 . 2 . . . . 108 V HG1# . 6658 1 1082 . 1 1 108 108 VAL HG21 H 1 0.604 0.002 . 2 . . . . 108 V HG2# . 6658 1 1083 . 1 1 108 108 VAL HG22 H 1 0.604 0.002 . 2 . . . . 108 V HG2# . 6658 1 1084 . 1 1 108 108 VAL HG23 H 1 0.604 0.002 . 2 . . . . 108 V HG2# . 6658 1 1085 . 1 1 108 108 VAL C C 13 174.344 0.019 . 1 . . . . 108 V C . 6658 1 1086 . 1 1 108 108 VAL CA C 13 60.147 0.072 . 1 . . . . 108 V CA . 6658 1 1087 . 1 1 108 108 VAL CB C 13 34.497 0.134 . 1 . . . . 108 V CB . 6658 1 1088 . 1 1 108 108 VAL CG1 C 13 20.039 0.033 . 2 . . . . 108 V CG1 . 6658 1 1089 . 1 1 108 108 VAL CG2 C 13 22.455 0.112 . 2 . . . . 108 V CG2 . 6658 1 1090 . 1 1 108 108 VAL N N 15 118.951 0.07 . 1 . . . . 108 V N . 6658 1 1091 . 1 1 109 109 TYR H H 1 9.078 0.005 . 1 . . . . 109 Y HN . 6658 1 1092 . 1 1 109 109 TYR HA H 1 6.075 0.007 . 1 . . . . 109 Y HA . 6658 1 1093 . 1 1 109 109 TYR HB2 H 1 3.651 0.011 . 2 . . . . 109 Y HB2 . 6658 1 1094 . 1 1 109 109 TYR HB3 H 1 2.744 0.014 . 2 . . . . 109 Y HB3 . 6658 1 1095 . 1 1 109 109 TYR HD1 H 1 7.146 0.009 . 1 . . . . 109 Y HD# . 6658 1 1096 . 1 1 109 109 TYR HD2 H 1 7.146 0.009 . 1 . . . . 109 Y HD# . 6658 1 1097 . 1 1 109 109 TYR HE1 H 1 6.903 0.005 . 1 . . . . 109 Y HE# . 6658 1 1098 . 1 1 109 109 TYR HE2 H 1 6.903 0.005 . 1 . . . . 109 Y HE# . 6658 1 1099 . 1 1 109 109 TYR C C 13 176.273 0 . 1 . . . . 109 Y C . 6658 1 1100 . 1 1 109 109 TYR CA C 13 57.141 0.067 . 1 . . . . 109 Y CA . 6658 1 1101 . 1 1 109 109 TYR CB C 13 45.11 0.098 . 1 . . . . 109 Y CB . 6658 1 1102 . 1 1 109 109 TYR CD1 C 13 133.306 0.028 . 1 . . . . 109 Y CD# . 6658 1 1103 . 1 1 109 109 TYR CD2 C 13 133.306 0.028 . 1 . . . . 109 Y CD# . 6658 1 1104 . 1 1 109 109 TYR CE1 C 13 118.456 0.024 . 1 . . . . 109 Y CE# . 6658 1 1105 . 1 1 109 109 TYR CE2 C 13 118.456 0.024 . 1 . . . . 109 Y CE# . 6658 1 1106 . 1 1 109 109 TYR N N 15 120.403 0.093 . 1 . . . . 109 Y N . 6658 1 1107 . 1 1 110 110 CYS H H 1 9.456 0.005 . 1 . . . . 110 C HN . 6658 1 1108 . 1 1 110 110 CYS HA H 1 5.013 0.011 . 1 . . . . 110 C HA . 6658 1 1109 . 1 1 110 110 CYS HB2 H 1 3.559 0.01 . 2 . . . . 110 C HB2 . 6658 1 1110 . 1 1 110 110 CYS HB3 H 1 2.968 0.01 . 2 . . . . 110 C HB3 . 6658 1 1111 . 1 1 110 110 CYS C C 13 174.95 0.015 . 1 . . . . 110 C C . 6658 1 1112 . 1 1 110 110 CYS CA C 13 57.107 0.145 . 1 . . . . 110 C CA . 6658 1 1113 . 1 1 110 110 CYS CB C 13 30.594 0.07 . 1 . . . . 110 C CB . 6658 1 1114 . 1 1 110 110 CYS N N 15 119.306 0.079 . 1 . . . . 110 C N . 6658 1 1115 . 1 1 111 111 LYS H H 1 8.731 0.009 . 1 . . . . 111 K HN . 6658 1 1116 . 1 1 111 111 LYS HA H 1 3.516 0.008 . 1 . . . . 111 K HA . 6658 1 1117 . 1 1 111 111 LYS HB2 H 1 1.958 0.012 . 2 . . . . 111 K HB2 . 6658 1 1118 . 1 1 111 111 LYS HD3 H 1 1.808 0.004 . 2 . . . . 111 K HD3 . 6658 1 1119 . 1 1 111 111 LYS HG2 H 1 1.464 0.005 . 2 . . . . 111 K HG2 . 6658 1 1120 . 1 1 111 111 LYS HG3 H 1 1.297 0.01 . 2 . . . . 111 K HG3 . 6658 1 1121 . 1 1 111 111 LYS C C 13 177.375 0.063 . 1 . . . . 111 K C . 6658 1 1122 . 1 1 111 111 LYS CA C 13 60.681 0.065 . 1 . . . . 111 K CA . 6658 1 1123 . 1 1 111 111 LYS CB C 13 32.868 0.092 . 1 . . . . 111 K CB . 6658 1 1124 . 1 1 111 111 LYS CD C 13 29.703 0.033 . 1 . . . . 111 K CD . 6658 1 1125 . 1 1 111 111 LYS CG C 13 24.84 0.061 . 1 . . . . 111 K CG . 6658 1 1126 . 1 1 111 111 LYS N N 15 120.974 0.079 . 1 . . . . 111 K N . 6658 1 1127 . 1 1 112 112 ASP H H 1 8.104 0.008 . 1 . . . . 112 D HN . 6658 1 1128 . 1 1 112 112 ASP HA H 1 4.434 0.014 . 1 . . . . 112 D HA . 6658 1 1129 . 1 1 112 112 ASP HB2 H 1 2.744 0.012 . 2 . . . . 112 D HB2 . 6658 1 1130 . 1 1 112 112 ASP HB3 H 1 2.626 0.004 . 2 . . . . 112 D HB3 . 6658 1 1131 . 1 1 112 112 ASP C C 13 179.363 0.041 . 1 . . . . 112 D C . 6658 1 1132 . 1 1 112 112 ASP CA C 13 58.251 0.103 . 1 . . . . 112 D CA . 6658 1 1133 . 1 1 112 112 ASP CB C 13 41.111 0.064 . 1 . . . . 112 D CB . 6658 1 1134 . 1 1 112 112 ASP N N 15 117.339 0.063 . 1 . . . . 112 D N . 6658 1 1135 . 1 1 113 113 ASP H H 1 8.881 0.004 . 1 . . . . 113 D HN . 6658 1 1136 . 1 1 113 113 ASP HA H 1 4.731 0.009 . 1 . . . . 113 D HA . 6658 1 1137 . 1 1 113 113 ASP HB3 H 1 3.235 0.003 . 2 . . . . 113 D HB3 . 6658 1 1138 . 1 1 113 113 ASP C C 13 177.026 0.098 . 1 . . . . 113 D C . 6658 1 1139 . 1 1 113 113 ASP CA C 13 58.694 0.071 . 1 . . . . 113 D CA . 6658 1 1140 . 1 1 113 113 ASP CB C 13 40.924 0.087 . 1 . . . . 113 D CB . 6658 1 1141 . 1 1 113 113 ASP N N 15 120.767 0.095 . 1 . . . . 113 D N . 6658 1 1142 . 1 1 114 114 PHE H H 1 8.802 0.006 . 1 . . . . 114 F HN . 6658 1 1143 . 1 1 114 114 PHE HA H 1 3.575 0.012 . 1 . . . . 114 F HA . 6658 1 1144 . 1 1 114 114 PHE HB2 H 1 2.861 0.012 . 2 . . . . 114 F HB2 . 6658 1 1145 . 1 1 114 114 PHE HB3 H 1 2.499 0.008 . 2 . . . . 114 F HB3 . 6658 1 1146 . 1 1 114 114 PHE HD1 H 1 6.587 0.005 . 1 . . . . 114 F HD# . 6658 1 1147 . 1 1 114 114 PHE HD2 H 1 6.587 0.005 . 1 . . . . 114 F HD# . 6658 1 1148 . 1 1 114 114 PHE HE1 H 1 7.075 0.009 . 1 . . . . 114 F HE# . 6658 1 1149 . 1 1 114 114 PHE HE2 H 1 7.075 0.009 . 1 . . . . 114 F HE# . 6658 1 1150 . 1 1 114 114 PHE HZ H 1 5.979 0.009 . 1 . . . . 114 F HZ . 6658 1 1151 . 1 1 114 114 PHE C C 13 177.174 0.037 . 1 . . . . 114 F C . 6658 1 1152 . 1 1 114 114 PHE CA C 13 62.112 0.106 . 1 . . . . 114 F CA . 6658 1 1153 . 1 1 114 114 PHE CB C 13 39.207 0.048 . 1 . . . . 114 F CB . 6658 1 1154 . 1 1 114 114 PHE CD1 C 13 131.084 0.01 . 1 . . . . 114 F CD# . 6658 1 1155 . 1 1 114 114 PHE CD2 C 13 131.084 0.01 . 1 . . . . 114 F CD# . 6658 1 1156 . 1 1 114 114 PHE CE1 C 13 129.974 0.012 . 1 . . . . 114 F CE# . 6658 1 1157 . 1 1 114 114 PHE CE2 C 13 129.974 0.012 . 1 . . . . 114 F CE# . 6658 1 1158 . 1 1 114 114 PHE N N 15 121.568 0.102 . 1 . . . . 114 F N . 6658 1 1159 . 1 1 115 115 PHE H H 1 7.949 0.007 . 1 . . . . 115 F HN . 6658 1 1160 . 1 1 115 115 PHE HA H 1 3.821 0.007 . 1 . . . . 115 F HA . 6658 1 1161 . 1 1 115 115 PHE HB2 H 1 2.951 0.006 . 2 . . . . 115 F HB2 . 6658 1 1162 . 1 1 115 115 PHE HB3 H 1 2.739 0.009 . 2 . . . . 115 F HB3 . 6658 1 1163 . 1 1 115 115 PHE HD1 H 1 7.335 0.02 . 1 . . . . 115 F HD# . 6658 1 1164 . 1 1 115 115 PHE HD2 H 1 7.335 0.02 . 1 . . . . 115 F HD# . 6658 1 1165 . 1 1 115 115 PHE C C 13 178.224 0.006 . 1 . . . . 115 F C . 6658 1 1166 . 1 1 115 115 PHE CA C 13 62.372 0.095 . 1 . . . . 115 F CA . 6658 1 1167 . 1 1 115 115 PHE CB C 13 38.577 0.052 . 1 . . . . 115 F CB . 6658 1 1168 . 1 1 115 115 PHE CD1 C 13 131.615 0.023 . 1 . . . . 115 F CD# . 6658 1 1169 . 1 1 115 115 PHE CD2 C 13 131.615 0.023 . 1 . . . . 115 F CD# . 6658 1 1170 . 1 1 115 115 PHE N N 15 115.506 0.071 . 1 . . . . 115 F N . 6658 1 1171 . 1 1 116 116 LYS H H 1 7.841 0.006 . 1 . . . . 116 K HN . 6658 1 1172 . 1 1 116 116 LYS HA H 1 3.991 0.006 . 1 . . . . 116 K HA . 6658 1 1173 . 1 1 116 116 LYS HB2 H 1 1.965 0.008 . 2 . . . . 116 K HB2 . 6658 1 1174 . 1 1 116 116 LYS HB3 H 1 1.888 0.01 . 2 . . . . 116 K HB3 . 6658 1 1175 . 1 1 116 116 LYS HD2 H 1 1.739 0 . 2 . . . . 116 K HD2 . 6658 1 1176 . 1 1 116 116 LYS HD3 H 1 1.697 0 . 2 . . . . 116 K HD3 . 6658 1 1177 . 1 1 116 116 LYS HG2 H 1 1.683 0.011 . 2 . . . . 116 K HG2 . 6658 1 1178 . 1 1 116 116 LYS HG3 H 1 1.375 0.006 . 2 . . . . 116 K HG3 . 6658 1 1179 . 1 1 116 116 LYS C C 13 178.471 0.031 . 1 . . . . 116 K C . 6658 1 1180 . 1 1 116 116 LYS CA C 13 59.692 0.095 . 1 . . . . 116 K CA . 6658 1 1181 . 1 1 116 116 LYS CB C 13 32.761 0.078 . 1 . . . . 116 K CB . 6658 1 1182 . 1 1 116 116 LYS CD C 13 29.436 0.008 . 1 . . . . 116 K CD . 6658 1 1183 . 1 1 116 116 LYS CG C 13 25.733 0.074 . 1 . . . . 116 K CG . 6658 1 1184 . 1 1 116 116 LYS N N 15 120.074 0.07 . 1 . . . . 116 K N . 6658 1 1185 . 1 1 117 117 ARG H H 1 7.231 0.012 . 1 . . . . 117 R HN . 6658 1 1186 . 1 1 117 117 ARG HA H 1 3.737 0.008 . 1 . . . . 117 R HA . 6658 1 1187 . 1 1 117 117 ARG HB2 H 1 0.205 0.004 . 2 . . . . 117 R HB2 . 6658 1 1188 . 1 1 117 117 ARG HB3 H 1 0.874 0.008 . 2 . . . . 117 R HB3 . 6658 1 1189 . 1 1 117 117 ARG HD2 H 1 2.21 0.011 . 2 . . . . 117 R HD2 . 6658 1 1190 . 1 1 117 117 ARG HD3 H 1 2.634 0.011 . 2 . . . . 117 R HD3 . 6658 1 1191 . 1 1 117 117 ARG HG2 H 1 1.151 0.006 . 2 . . . . 117 R HG2 . 6658 1 1192 . 1 1 117 117 ARG HG3 H 1 0.564 0.006 . 2 . . . . 117 R HG3 . 6658 1 1193 . 1 1 117 117 ARG C C 13 178.447 0.025 . 1 . . . . 117 R C . 6658 1 1194 . 1 1 117 117 ARG CA C 13 58.361 0.096 . 1 . . . . 117 R CA . 6658 1 1195 . 1 1 117 117 ARG CB C 13 30.757 0.08 . 1 . . . . 117 R CB . 6658 1 1196 . 1 1 117 117 ARG CD C 13 42.683 0.063 . 1 . . . . 117 R CD . 6658 1 1197 . 1 1 117 117 ARG CG C 13 27.608 0.155 . 1 . . . . 117 R CG . 6658 1 1198 . 1 1 117 117 ARG N N 15 116.039 0.076 . 1 . . . . 117 R N . 6658 1 1199 . 1 1 118 118 PHE H H 1 7.876 0.007 . 1 . . . . 118 F HN . 6658 1 1200 . 1 1 118 118 PHE HA H 1 4.634 0.004 . 1 . . . . 118 F HA . 6658 1 1201 . 1 1 118 118 PHE HB2 H 1 2.951 0.018 . 2 . . . . 118 F HB2 . 6658 1 1202 . 1 1 118 118 PHE HB3 H 1 1.51 0.016 . 2 . . . . 118 F HB3 . 6658 1 1203 . 1 1 118 118 PHE HD1 H 1 6.584 0.008 . 1 . . . . 118 F HD# . 6658 1 1204 . 1 1 118 118 PHE HD2 H 1 6.584 0.008 . 1 . . . . 118 F HD# . 6658 1 1205 . 1 1 118 118 PHE HE1 H 1 6.799 0.006 . 1 . . . . 118 F HE# . 6658 1 1206 . 1 1 118 118 PHE HE2 H 1 6.799 0.006 . 1 . . . . 118 F HE# . 6658 1 1207 . 1 1 118 118 PHE C C 13 173.864 0.046 . 1 . . . . 118 F C . 6658 1 1208 . 1 1 118 118 PHE CA C 13 57.754 0.098 . 1 . . . . 118 F CA . 6658 1 1209 . 1 1 118 118 PHE CB C 13 39.555 0.117 . 1 . . . . 118 F CB . 6658 1 1210 . 1 1 118 118 PHE CD1 C 13 132.768 0.038 . 1 . . . . 118 F CD# . 6658 1 1211 . 1 1 118 118 PHE CD2 C 13 132.768 0.038 . 1 . . . . 118 F CD# . 6658 1 1212 . 1 1 118 118 PHE CE1 C 13 130.424 0.013 . 1 . . . . 118 F CE# . 6658 1 1213 . 1 1 118 118 PHE CE2 C 13 130.424 0.013 . 1 . . . . 118 F CE# . 6658 1 1214 . 1 1 118 118 PHE N N 15 114.502 0.093 . 1 . . . . 118 F N . 6658 1 1215 . 1 1 119 119 GLY H H 1 8.01 0.006 . 1 . . . . 119 G HN . 6658 1 1216 . 1 1 119 119 GLY HA2 H 1 4.158 0.009 . 2 . . . . 119 G HA2 . 6658 1 1217 . 1 1 119 119 GLY HA3 H 1 3.732 0.009 . 2 . . . . 119 G HA3 . 6658 1 1218 . 1 1 119 119 GLY C C 13 172.849 0.059 . 1 . . . . 119 G C . 6658 1 1219 . 1 1 119 119 GLY CA C 13 44.339 0.069 . 1 . . . . 119 G CA . 6658 1 1220 . 1 1 119 119 GLY N N 15 108.231 0.074 . 1 . . . . 119 G N . 6658 1 1221 . 1 1 120 120 THR H H 1 8.872 0.005 . 1 . . . . 120 T HN . 6658 1 1222 . 1 1 120 120 THR HA H 1 3.404 0.001 . 1 . . . . 120 T HA . 6658 1 1223 . 1 1 120 120 THR HB H 1 3.92 0.004 . 1 . . . . 120 T HB . 6658 1 1224 . 1 1 120 120 THR HG21 H 1 1.109 0.008 . 1 . . . . 120 T HG2# . 6658 1 1225 . 1 1 120 120 THR HG22 H 1 1.109 0.008 . 1 . . . . 120 T HG2# . 6658 1 1226 . 1 1 120 120 THR HG23 H 1 1.109 0.008 . 1 . . . . 120 T HG2# . 6658 1 1227 . 1 1 120 120 THR C C 13 173.799 0 . 1 . . . . 120 T C . 6658 1 1228 . 1 1 120 120 THR CA C 13 64.625 0.105 . 1 . . . . 120 T CA . 6658 1 1229 . 1 1 120 120 THR CB C 13 69.258 0.073 . 1 . . . . 120 T CB . 6658 1 1230 . 1 1 120 120 THR CG2 C 13 21.998 0.03 . 1 . . . . 120 T CG2 . 6658 1 1231 . 1 1 120 120 THR N N 15 119.636 0.107 . 1 . . . . 120 T N . 6658 1 1232 . 1 1 121 121 LYS H H 1 8.199 0.005 . 1 . . . . 121 K HN . 6658 1 1233 . 1 1 121 121 LYS HA H 1 4.121 0.007 . 1 . . . . 121 K HA . 6658 1 1234 . 1 1 121 121 LYS HB2 H 1 1.548 0.01 . 2 . . . . 121 K HB2 . 6658 1 1235 . 1 1 121 121 LYS HB3 H 1 1.153 0.014 . 2 . . . . 121 K HB3 . 6658 1 1236 . 1 1 121 121 LYS HD3 H 1 1.488 0.007 . 2 . . . . 121 K HD3 . 6658 1 1237 . 1 1 121 121 LYS HE2 H 1 2.977 0.012 . 1 . . . . 121 K HE# . 6658 1 1238 . 1 1 121 121 LYS HE3 H 1 2.977 0.012 . 1 . . . . 121 K HE# . 6658 1 1239 . 1 1 121 121 LYS HG2 H 1 1.568 0.006 . 2 . . . . 121 K HG2 . 6658 1 1240 . 1 1 121 121 LYS HG3 H 1 1.496 0.012 . 2 . . . . 121 K HG3 . 6658 1 1241 . 1 1 121 121 LYS C C 13 175.76 0.026 . 1 . . . . 121 K C . 6658 1 1242 . 1 1 121 121 LYS CA C 13 55.226 0.076 . 1 . . . . 121 K CA . 6658 1 1243 . 1 1 121 121 LYS CB C 13 33.82 0.086 . 1 . . . . 121 K CB . 6658 1 1244 . 1 1 121 121 LYS CD C 13 28.425 0.017 . 1 . . . . 121 K CD . 6658 1 1245 . 1 1 121 121 LYS CE C 13 42.314 0.015 . 1 . . . . 121 K CE . 6658 1 1246 . 1 1 121 121 LYS CG C 13 24.776 0.023 . 1 . . . . 121 K CG . 6658 1 1247 . 1 1 121 121 LYS N N 15 125.193 0.048 . 1 . . . . 121 K N . 6658 1 1248 . 1 1 122 122 CYS H H 1 7.936 0.008 . 1 . . . . 122 C HN . 6658 1 1249 . 1 1 122 122 CYS HA H 1 4.252 0.009 . 1 . . . . 122 C HA . 6658 1 1250 . 1 1 122 122 CYS HB2 H 1 3.393 0.013 . 2 . . . . 122 C HB2 . 6658 1 1251 . 1 1 122 122 CYS HB3 H 1 2.306 0.013 . 2 . . . . 122 C HB3 . 6658 1 1252 . 1 1 122 122 CYS C C 13 177.548 0.055 . 1 . . . . 122 C C . 6658 1 1253 . 1 1 122 122 CYS CA C 13 58.022 0.092 . 1 . . . . 122 C CA . 6658 1 1254 . 1 1 122 122 CYS CB C 13 31.163 0.109 . 1 . . . . 122 C CB . 6658 1 1255 . 1 1 122 122 CYS N N 15 123.275 0.113 . 1 . . . . 122 C N . 6658 1 1256 . 1 1 123 123 ALA H H 1 8.725 0.007 . 1 . . . . 123 A HN . 6658 1 1257 . 1 1 123 123 ALA HA H 1 3.915 0.012 . 1 . . . . 123 A HA . 6658 1 1258 . 1 1 123 123 ALA HB1 H 1 0.964 0.006 . 1 . . . . 123 A HB# . 6658 1 1259 . 1 1 123 123 ALA HB2 H 1 0.964 0.006 . 1 . . . . 123 A HB# . 6658 1 1260 . 1 1 123 123 ALA HB3 H 1 0.964 0.006 . 1 . . . . 123 A HB# . 6658 1 1261 . 1 1 123 123 ALA C C 13 177.231 0.017 . 1 . . . . 123 A C . 6658 1 1262 . 1 1 123 123 ALA CA C 13 54.37 0.088 . 1 . . . . 123 A CA . 6658 1 1263 . 1 1 123 123 ALA CB C 13 17.929 0.063 . 1 . . . . 123 A CB . 6658 1 1264 . 1 1 123 123 ALA N N 15 132.3 0.078 . 1 . . . . 123 A N . 6658 1 1265 . 1 1 124 124 ALA H H 1 8.665 0.008 . 1 . . . . 124 A HN . 6658 1 1266 . 1 1 124 124 ALA HA H 1 4.691 0.01 . 1 . . . . 124 A HA . 6658 1 1267 . 1 1 124 124 ALA HB1 H 1 1.777 0.005 . 1 . . . . 124 A HB# . 6658 1 1268 . 1 1 124 124 ALA HB2 H 1 1.777 0.005 . 1 . . . . 124 A HB# . 6658 1 1269 . 1 1 124 124 ALA HB3 H 1 1.777 0.005 . 1 . . . . 124 A HB# . 6658 1 1270 . 1 1 124 124 ALA C C 13 178.156 0.075 . 1 . . . . 124 A C . 6658 1 1271 . 1 1 124 124 ALA CA C 13 53.887 0.072 . 1 . . . . 124 A CA . 6658 1 1272 . 1 1 124 124 ALA CB C 13 21.158 0.07 . 1 . . . . 124 A CB . 6658 1 1273 . 1 1 124 124 ALA N N 15 120.456 0.093 . 1 . . . . 124 A N . 6658 1 1274 . 1 1 125 125 CYS H H 1 8.119 0.006 . 1 . . . . 125 C HN . 6658 1 1275 . 1 1 125 125 CYS HA H 1 4.881 0.008 . 1 . . . . 125 C HA . 6658 1 1276 . 1 1 125 125 CYS HB2 H 1 3.041 0.014 . 2 . . . . 125 C HB2 . 6658 1 1277 . 1 1 125 125 CYS HB3 H 1 3.325 0.017 . 2 . . . . 125 C HB3 . 6658 1 1278 . 1 1 125 125 CYS C C 13 175.682 0.016 . 1 . . . . 125 C C . 6658 1 1279 . 1 1 125 125 CYS CA C 13 59.388 0.047 . 1 . . . . 125 C CA . 6658 1 1280 . 1 1 125 125 CYS CB C 13 30.945 0.088 . 1 . . . . 125 C CB . 6658 1 1281 . 1 1 125 125 CYS N N 15 116.769 0.06 . 1 . . . . 125 C N . 6658 1 1282 . 1 1 126 126 GLN H H 1 7.863 0.005 . 1 . . . . 126 Q HN . 6658 1 1283 . 1 1 126 126 GLN HA H 1 3.97 0.011 . 1 . . . . 126 Q HA . 6658 1 1284 . 1 1 126 126 GLN HB3 H 1 2.355 0.005 . 2 . . . . 126 Q HB3 . 6658 1 1285 . 1 1 126 126 GLN HE21 H 1 7.08 0.004 . 2 . . . . 126 Q HE21 . 6658 1 1286 . 1 1 126 126 GLN HE22 H 1 6.624 0.003 . 2 . . . . 126 Q HE22 . 6658 1 1287 . 1 1 126 126 GLN HG2 H 1 2.244 0.012 . 2 . . . . 126 Q HG2 . 6658 1 1288 . 1 1 126 126 GLN HG3 H 1 2.117 0.003 . 2 . . . . 126 Q HG3 . 6658 1 1289 . 1 1 126 126 GLN CA C 13 57.906 0.135 . 1 . . . . 126 Q CA . 6658 1 1290 . 1 1 126 126 GLN CB C 13 25.62 0.048 . 1 . . . . 126 Q CB . 6658 1 1291 . 1 1 126 126 GLN CG C 13 33.949 0.027 . 1 . . . . 126 Q CG . 6658 1 1292 . 1 1 126 126 GLN N N 15 114.448 0.046 . 1 . . . . 126 Q N . 6658 1 1293 . 1 1 126 126 GLN NE2 N 15 113.134 0.047 . 1 . . . . 126 Q NE2 . 6658 1 1294 . 1 1 127 127 LEU H H 1 8.102 0.002 . 1 . . . . 127 L HN . 6658 1 1295 . 1 1 127 127 LEU HA H 1 4.668 0.011 . 1 . . . . 127 L HA . 6658 1 1296 . 1 1 127 127 LEU HB2 H 1 2.092 0.009 . 2 . . . . 127 L HB2 . 6658 1 1297 . 1 1 127 127 LEU HB3 H 1 1.533 0.006 . 2 . . . . 127 L HB3 . 6658 1 1298 . 1 1 127 127 LEU HD11 H 1 0.977 0.005 . 2 . . . . 127 L HD1# . 6658 1 1299 . 1 1 127 127 LEU HD12 H 1 0.977 0.005 . 2 . . . . 127 L HD1# . 6658 1 1300 . 1 1 127 127 LEU HD13 H 1 0.977 0.005 . 2 . . . . 127 L HD1# . 6658 1 1301 . 1 1 127 127 LEU HD21 H 1 0.914 0.009 . 2 . . . . 127 L HD2# . 6658 1 1302 . 1 1 127 127 LEU HD22 H 1 0.914 0.009 . 2 . . . . 127 L HD2# . 6658 1 1303 . 1 1 127 127 LEU HD23 H 1 0.914 0.009 . 2 . . . . 127 L HD2# . 6658 1 1304 . 1 1 127 127 LEU HG H 1 1.875 0.006 . 1 . . . . 127 L HG . 6658 1 1305 . 1 1 127 127 LEU C C 13 177.514 0 . 1 . . . . 127 L C . 6658 1 1306 . 1 1 127 127 LEU CA C 13 54.278 0.078 . 1 . . . . 127 L CA . 6658 1 1307 . 1 1 127 127 LEU CB C 13 43.69 0.062 . 1 . . . . 127 L CB . 6658 1 1308 . 1 1 127 127 LEU CD1 C 13 25.17 0.042 . 2 . . . . 127 L CD1 . 6658 1 1309 . 1 1 127 127 LEU CD2 C 13 23.073 0.026 . 2 . . . . 127 L CD2 . 6658 1 1310 . 1 1 127 127 LEU CG C 13 26.902 0.055 . 1 . . . . 127 L CG . 6658 1 1311 . 1 1 127 127 LEU N N 15 120.46 0.057 . 1 . . . . 127 L N . 6658 1 1312 . 1 1 128 128 GLY H H 1 8.376 0.006 . 1 . . . . 128 G HN . 6658 1 1313 . 1 1 128 128 GLY HA2 H 1 3.86 0.019 . 2 . . . . 128 G HA2 . 6658 1 1314 . 1 1 128 128 GLY C C 13 173.687 0.079 . 1 . . . . 128 G C . 6658 1 1315 . 1 1 128 128 GLY CA C 13 44.944 0.113 . 1 . . . . 128 G CA . 6658 1 1316 . 1 1 128 128 GLY N N 15 108.273 0.093 . 1 . . . . 128 G N . 6658 1 1317 . 1 1 129 129 ILE H H 1 8.047 0.005 . 1 . . . . 129 I HN . 6658 1 1318 . 1 1 129 129 ILE HA H 1 4.369 0.009 . 1 . . . . 129 I HA . 6658 1 1319 . 1 1 129 129 ILE HB H 1 1.564 0.006 . 1 . . . . 129 I HB . 6658 1 1320 . 1 1 129 129 ILE HD11 H 1 0.221 0.007 . 1 . . . . 129 I HD1# . 6658 1 1321 . 1 1 129 129 ILE HD12 H 1 0.221 0.007 . 1 . . . . 129 I HD1# . 6658 1 1322 . 1 1 129 129 ILE HD13 H 1 0.221 0.007 . 1 . . . . 129 I HD1# . 6658 1 1323 . 1 1 129 129 ILE HG12 H 1 1.564 0.004 . 2 . . . . 129 I HG12 . 6658 1 1324 . 1 1 129 129 ILE HG13 H 1 -0.108 0.007 . 2 . . . . 129 I HG13 . 6658 1 1325 . 1 1 129 129 ILE HG21 H 1 0.763 0.007 . 1 . . . . 129 I HG2# . 6658 1 1326 . 1 1 129 129 ILE HG22 H 1 0.763 0.007 . 1 . . . . 129 I HG2# . 6658 1 1327 . 1 1 129 129 ILE HG23 H 1 0.763 0.007 . 1 . . . . 129 I HG2# . 6658 1 1328 . 1 1 129 129 ILE C C 13 176.213 0 . 1 . . . . 129 I C . 6658 1 1329 . 1 1 129 129 ILE CA C 13 58.599 0.087 . 1 . . . . 129 I CA . 6658 1 1330 . 1 1 129 129 ILE CB C 13 40.435 0.146 . 1 . . . . 129 I CB . 6658 1 1331 . 1 1 129 129 ILE CD1 C 13 13.627 0.106 . 1 . . . . 129 I CD1 . 6658 1 1332 . 1 1 129 129 ILE CG1 C 13 27.148 0.109 . 1 . . . . 129 I CG1 . 6658 1 1333 . 1 1 129 129 ILE CG2 C 13 17.766 0.047 . 1 . . . . 129 I CG2 . 6658 1 1334 . 1 1 129 129 ILE N N 15 123.353 0.062 . 1 . . . . 129 I N . 6658 1 1335 . 1 1 130 130 PRO HA H 1 4.244 0.002 . 1 . . . . 130 P HA . 6658 1 1336 . 1 1 130 130 PRO HB2 H 1 1.667 0.003 . 2 . . . . 130 P HB2 . 6658 1 1337 . 1 1 130 130 PRO HB3 H 1 1.414 0.003 . 2 . . . . 130 P HB3 . 6658 1 1338 . 1 1 130 130 PRO HD2 H 1 3.727 0.009 . 2 . . . . 130 P HD2 . 6658 1 1339 . 1 1 130 130 PRO HD3 H 1 3.596 0.007 . 2 . . . . 130 P HD3 . 6658 1 1340 . 1 1 130 130 PRO HG2 H 1 1.608 0.011 . 2 . . . . 130 P HG2 . 6658 1 1341 . 1 1 130 130 PRO HG3 H 1 1.831 0.011 . 2 . . . . 130 P HG3 . 6658 1 1342 . 1 1 130 130 PRO CA C 13 62.958 0.028 . 1 . . . . 130 P CA . 6658 1 1343 . 1 1 130 130 PRO CB C 13 32.234 0.053 . 1 . . . . 130 P CB . 6658 1 1344 . 1 1 130 130 PRO CD C 13 50.887 0.032 . 1 . . . . 130 P CD . 6658 1 1345 . 1 1 130 130 PRO CG C 13 27.222 0.036 . 1 . . . . 130 P CG . 6658 1 1346 . 1 1 131 131 PRO HA H 1 4.195 0.004 . 1 . . . . 131 P HA . 6658 1 1347 . 1 1 131 131 PRO HB2 H 1 2.023 0.014 . 2 . . . . 131 P HB2 . 6658 1 1348 . 1 1 131 131 PRO HB3 H 1 1.72 0.006 . 2 . . . . 131 P HB3 . 6658 1 1349 . 1 1 131 131 PRO HD2 H 1 3.949 0.007 . 2 . . . . 131 P HD2 . 6658 1 1350 . 1 1 131 131 PRO HD3 H 1 3.685 0.01 . 2 . . . . 131 P HD3 . 6658 1 1351 . 1 1 131 131 PRO C C 13 177.642 0 . 1 . . . . 131 P C . 6658 1 1352 . 1 1 131 131 PRO CA C 13 64.415 0.075 . 1 . . . . 131 P CA . 6658 1 1353 . 1 1 131 131 PRO CB C 13 32.573 0.107 . 1 . . . . 131 P CB . 6658 1 1354 . 1 1 131 131 PRO CD C 13 51.017 0.018 . 1 . . . . 131 P CD . 6658 1 1355 . 1 1 132 132 THR H H 1 6.916 0.006 . 1 . . . . 132 T HN . 6658 1 1356 . 1 1 132 132 THR HA H 1 4.093 0.009 . 1 . . . . 132 T HA . 6658 1 1357 . 1 1 132 132 THR HB H 1 4.534 0.02 . 1 . . . . 132 T HB . 6658 1 1358 . 1 1 132 132 THR HG21 H 1 1.191 0.003 . 1 . . . . 132 T HG2# . 6658 1 1359 . 1 1 132 132 THR HG22 H 1 1.191 0.003 . 1 . . . . 132 T HG2# . 6658 1 1360 . 1 1 132 132 THR HG23 H 1 1.191 0.003 . 1 . . . . 132 T HG2# . 6658 1 1361 . 1 1 132 132 THR C C 13 173.73 0.039 . 1 . . . . 132 T C . 6658 1 1362 . 1 1 132 132 THR CA C 13 61.203 0.098 . 1 . . . . 132 T CA . 6658 1 1363 . 1 1 132 132 THR CB C 13 68.795 0.078 . 1 . . . . 132 T CB . 6658 1 1364 . 1 1 132 132 THR CG2 C 13 22.19 0.014 . 1 . . . . 132 T CG2 . 6658 1 1365 . 1 1 132 132 THR N N 15 103.767 0.061 . 1 . . . . 132 T N . 6658 1 1366 . 1 1 133 133 GLN H H 1 7.391 0.005 . 1 . . . . 133 Q HN . 6658 1 1367 . 1 1 133 133 GLN HA H 1 4.4 0.008 . 1 . . . . 133 Q HA . 6658 1 1368 . 1 1 133 133 GLN HB2 H 1 2.09 0.005 . 2 . . . . 133 Q HB2 . 6658 1 1369 . 1 1 133 133 GLN HB3 H 1 1.914 0.006 . 2 . . . . 133 Q HB3 . 6658 1 1370 . 1 1 133 133 GLN HE21 H 1 7.533 0.005 . 2 . . . . 133 Q HE21 . 6658 1 1371 . 1 1 133 133 GLN HE22 H 1 6.833 0.006 . 2 . . . . 133 Q HE22 . 6658 1 1372 . 1 1 133 133 GLN HG2 H 1 2.568 0.007 . 2 . . . . 133 Q HG2 . 6658 1 1373 . 1 1 133 133 GLN HG3 H 1 2.455 0.007 . 2 . . . . 133 Q HG3 . 6658 1 1374 . 1 1 133 133 GLN C C 13 174.735 0.005 . 1 . . . . 133 Q C . 6658 1 1375 . 1 1 133 133 GLN CA C 13 55.327 0.123 . 1 . . . . 133 Q CA . 6658 1 1376 . 1 1 133 133 GLN CB C 13 30.381 0.044 . 1 . . . . 133 Q CB . 6658 1 1377 . 1 1 133 133 GLN CG C 13 34.327 0.047 . 1 . . . . 133 Q CG . 6658 1 1378 . 1 1 133 133 GLN N N 15 122.328 0.054 . 1 . . . . 133 Q N . 6658 1 1379 . 1 1 133 133 GLN NE2 N 15 113.356 0.019 . 1 . . . . 133 Q NE2 . 6658 1 1380 . 1 1 134 134 VAL H H 1 8.124 0.014 . 1 . . . . 134 V HN . 6658 1 1381 . 1 1 134 134 VAL HA H 1 4.509 0.007 . 1 . . . . 134 V HA . 6658 1 1382 . 1 1 134 134 VAL HB H 1 1.91 0.007 . 1 . . . . 134 V HB . 6658 1 1383 . 1 1 134 134 VAL HG11 H 1 0.922 0.011 . 2 . . . . 134 V HG1# . 6658 1 1384 . 1 1 134 134 VAL HG12 H 1 0.922 0.011 . 2 . . . . 134 V HG1# . 6658 1 1385 . 1 1 134 134 VAL HG13 H 1 0.922 0.011 . 2 . . . . 134 V HG1# . 6658 1 1386 . 1 1 134 134 VAL HG21 H 1 0.972 0.004 . 2 . . . . 134 V HG2# . 6658 1 1387 . 1 1 134 134 VAL HG22 H 1 0.972 0.004 . 2 . . . . 134 V HG2# . 6658 1 1388 . 1 1 134 134 VAL HG23 H 1 0.972 0.004 . 2 . . . . 134 V HG2# . 6658 1 1389 . 1 1 134 134 VAL C C 13 175.344 0.003 . 1 . . . . 134 V C . 6658 1 1390 . 1 1 134 134 VAL CA C 13 61.989 0.069 . 1 . . . . 134 V CA . 6658 1 1391 . 1 1 134 134 VAL CB C 13 32.277 0.131 . 1 . . . . 134 V CB . 6658 1 1392 . 1 1 134 134 VAL CG1 C 13 22.756 0.066 . 2 . . . . 134 V CG1 . 6658 1 1393 . 1 1 134 134 VAL CG2 C 13 20.525 0.091 . 2 . . . . 134 V CG2 . 6658 1 1394 . 1 1 134 134 VAL N N 15 120.895 0.055 . 1 . . . . 134 V N . 6658 1 1395 . 1 1 135 135 VAL H H 1 9.033 0.006 . 1 . . . . 135 V HN . 6658 1 1396 . 1 1 135 135 VAL HA H 1 4.883 0.01 . 1 . . . . 135 V HA . 6658 1 1397 . 1 1 135 135 VAL HB H 1 2.27 0.005 . 1 . . . . 135 V HB . 6658 1 1398 . 1 1 135 135 VAL HG11 H 1 0.546 0.006 . 2 . . . . 135 V HG1# . 6658 1 1399 . 1 1 135 135 VAL HG12 H 1 0.546 0.006 . 2 . . . . 135 V HG1# . 6658 1 1400 . 1 1 135 135 VAL HG13 H 1 0.546 0.006 . 2 . . . . 135 V HG1# . 6658 1 1401 . 1 1 135 135 VAL HG21 H 1 0.783 0.008 . 2 . . . . 135 V HG2# . 6658 1 1402 . 1 1 135 135 VAL HG22 H 1 0.783 0.008 . 2 . . . . 135 V HG2# . 6658 1 1403 . 1 1 135 135 VAL HG23 H 1 0.783 0.008 . 2 . . . . 135 V HG2# . 6658 1 1404 . 1 1 135 135 VAL C C 13 175.825 0.03 . 1 . . . . 135 V C . 6658 1 1405 . 1 1 135 135 VAL CA C 13 59.236 0.079 . 1 . . . . 135 V CA . 6658 1 1406 . 1 1 135 135 VAL CB C 13 36.376 0.084 . 1 . . . . 135 V CB . 6658 1 1407 . 1 1 135 135 VAL CG1 C 13 17.272 0.056 . 2 . . . . 135 V CG1 . 6658 1 1408 . 1 1 135 135 VAL CG2 C 13 24.271 0.095 . 2 . . . . 135 V CG2 . 6658 1 1409 . 1 1 135 135 VAL N N 15 116.561 0.038 . 1 . . . . 135 V N . 6658 1 1410 . 1 1 136 136 ARG H H 1 8.255 0.005 . 1 . . . . 136 R HN . 6658 1 1411 . 1 1 136 136 ARG HA H 1 4.472 0.008 . 1 . . . . 136 R HA . 6658 1 1412 . 1 1 136 136 ARG HB2 H 1 0.775 0.008 . 2 . . . . 136 R HB2 . 6658 1 1413 . 1 1 136 136 ARG HB3 H 1 0.296 0.014 . 2 . . . . 136 R HB3 . 6658 1 1414 . 1 1 136 136 ARG HD2 H 1 2.453 0.005 . 2 . . . . 136 R HD2 . 6658 1 1415 . 1 1 136 136 ARG HD3 H 1 2.088 0.002 . 2 . . . . 136 R HD3 . 6658 1 1416 . 1 1 136 136 ARG HG3 H 1 1.117 0.01 . 2 . . . . 136 R HG3 . 6658 1 1417 . 1 1 136 136 ARG C C 13 174.815 0.009 . 1 . . . . 136 R C . 6658 1 1418 . 1 1 136 136 ARG CA C 13 53.739 0.091 . 1 . . . . 136 R CA . 6658 1 1419 . 1 1 136 136 ARG CB C 13 33.418 0.086 . 1 . . . . 136 R CB . 6658 1 1420 . 1 1 136 136 ARG CD C 13 42.997 0.016 . 1 . . . . 136 R CD . 6658 1 1421 . 1 1 136 136 ARG N N 15 115.7 0.064 . 1 . . . . 136 R N . 6658 1 1422 . 1 1 137 137 ARG H H 1 7.676 0.008 . 1 . . . . 137 R HN . 6658 1 1423 . 1 1 137 137 ARG HA H 1 5.323 0.007 . 1 . . . . 137 R HA . 6658 1 1424 . 1 1 137 137 ARG HB2 H 1 1.541 0.008 . 2 . . . . 137 R HB2 . 6658 1 1425 . 1 1 137 137 ARG HB3 H 1 1.864 0.01 . 2 . . . . 137 R HB3 . 6658 1 1426 . 1 1 137 137 ARG HD2 H 1 3.076 0.007 . 2 . . . . 137 R HD2 . 6658 1 1427 . 1 1 137 137 ARG HD3 H 1 3.137 0.007 . 2 . . . . 137 R HD3 . 6658 1 1428 . 1 1 137 137 ARG HG2 H 1 1.485 0.006 . 2 . . . . 137 R HG2 . 6658 1 1429 . 1 1 137 137 ARG HG3 H 1 1.53 0.013 . 2 . . . . 137 R HG3 . 6658 1 1430 . 1 1 137 137 ARG C C 13 175.624 0.105 . 1 . . . . 137 R C . 6658 1 1431 . 1 1 137 137 ARG CA C 13 54.847 0.074 . 1 . . . . 137 R CA . 6658 1 1432 . 1 1 137 137 ARG CB C 13 34.072 0.14 . 1 . . . . 137 R CB . 6658 1 1433 . 1 1 137 137 ARG CD C 13 43.032 0.104 . 1 . . . . 137 R CD . 6658 1 1434 . 1 1 137 137 ARG CG C 13 29.163 0.044 . 1 . . . . 137 R CG . 6658 1 1435 . 1 1 137 137 ARG N N 15 118.944 0.062 . 1 . . . . 137 R N . 6658 1 1436 . 1 1 138 138 ALA H H 1 8.518 0.007 . 1 . . . . 138 A HN . 6658 1 1437 . 1 1 138 138 ALA HA H 1 4.787 0.013 . 1 . . . . 138 A HA . 6658 1 1438 . 1 1 138 138 ALA HB1 H 1 1.788 0.004 . 1 . . . . 138 A HB# . 6658 1 1439 . 1 1 138 138 ALA HB2 H 1 1.788 0.004 . 1 . . . . 138 A HB# . 6658 1 1440 . 1 1 138 138 ALA HB3 H 1 1.788 0.004 . 1 . . . . 138 A HB# . 6658 1 1441 . 1 1 138 138 ALA C C 13 175.376 0.053 . 1 . . . . 138 A C . 6658 1 1442 . 1 1 138 138 ALA CA C 13 52.27 0.044 . 1 . . . . 138 A CA . 6658 1 1443 . 1 1 138 138 ALA CB C 13 21.915 0.092 . 1 . . . . 138 A CB . 6658 1 1444 . 1 1 138 138 ALA N N 15 123.692 0.088 . 1 . . . . 138 A N . 6658 1 1445 . 1 1 139 139 GLN H H 1 9.139 0.003 . 1 . . . . 139 Q HN . 6658 1 1446 . 1 1 139 139 GLN HA H 1 3.752 0.006 . 1 . . . . 139 Q HA . 6658 1 1447 . 1 1 139 139 GLN HB2 H 1 2.205 0.007 . 1 . . . . 139 Q HB# . 6658 1 1448 . 1 1 139 139 GLN HB3 H 1 2.205 0.007 . 1 . . . . 139 Q HB# . 6658 1 1449 . 1 1 139 139 GLN HE21 H 1 7.341 0.006 . 2 . . . . 139 Q HE21 . 6658 1 1450 . 1 1 139 139 GLN HE22 H 1 6.86 0.006 . 2 . . . . 139 Q HE22 . 6658 1 1451 . 1 1 139 139 GLN HG2 H 1 2.357 0.012 . 2 . . . . 139 Q HG2 . 6658 1 1452 . 1 1 139 139 GLN HG3 H 1 2.394 0.005 . 2 . . . . 139 Q HG3 . 6658 1 1453 . 1 1 139 139 GLN CA C 13 57.986 0.111 . 1 . . . . 139 Q CA . 6658 1 1454 . 1 1 139 139 GLN CB C 13 26.593 0.079 . 1 . . . . 139 Q CB . 6658 1 1455 . 1 1 139 139 GLN CG C 13 34.374 0.036 . 1 . . . . 139 Q CG . 6658 1 1456 . 1 1 139 139 GLN N N 15 121.559 0.065 . 1 . . . . 139 Q N . 6658 1 1457 . 1 1 139 139 GLN NE2 N 15 111.3 0.042 . 1 . . . . 139 Q NE2 . 6658 1 1458 . 1 1 140 140 ASP H H 1 8.052 0.013 . 1 . . . . 140 D HN . 6658 1 1459 . 1 1 140 140 ASP HA H 1 4.71 0.015 . 1 . . . . 140 D HA . 6658 1 1460 . 1 1 140 140 ASP HB2 H 1 2.159 0.002 . 2 . . . . 140 D HB2 . 6658 1 1461 . 1 1 140 140 ASP HB3 H 1 2.648 0.001 . 2 . . . . 140 D HB3 . 6658 1 1462 . 1 1 140 140 ASP CA C 13 54.88 0.063 . 1 . . . . 140 D CA . 6658 1 1463 . 1 1 140 140 ASP CB C 13 40.597 0.011 . 1 . . . . 140 D CB . 6658 1 1464 . 1 1 140 140 ASP N N 15 122.197 0.091 . 1 . . . . 140 D N . 6658 1 1465 . 1 1 141 141 PHE H H 1 8.401 0.005 . 1 . . . . 141 F HN . 6658 1 1466 . 1 1 141 141 PHE HA H 1 4.732 0.006 . 1 . . . . 141 F HA . 6658 1 1467 . 1 1 141 141 PHE HB2 H 1 3.506 0.011 . 2 . . . . 141 F HB2 . 6658 1 1468 . 1 1 141 141 PHE HB3 H 1 2.807 0.008 . 2 . . . . 141 F HB3 . 6658 1 1469 . 1 1 141 141 PHE HD1 H 1 7.439 0.008 . 1 . . . . 141 F HD# . 6658 1 1470 . 1 1 141 141 PHE HD2 H 1 7.439 0.008 . 1 . . . . 141 F HD# . 6658 1 1471 . 1 1 141 141 PHE C C 13 174.838 0.001 . 1 . . . . 141 F C . 6658 1 1472 . 1 1 141 141 PHE CA C 13 57.068 0.085 . 1 . . . . 141 F CA . 6658 1 1473 . 1 1 141 141 PHE CB C 13 41.353 0.061 . 1 . . . . 141 F CB . 6658 1 1474 . 1 1 141 141 PHE CD1 C 13 131.716 0.028 . 1 . . . . 141 F CD# . 6658 1 1475 . 1 1 141 141 PHE CD2 C 13 131.716 0.028 . 1 . . . . 141 F CD# . 6658 1 1476 . 1 1 141 141 PHE N N 15 121.022 0.058 . 1 . . . . 141 F N . 6658 1 1477 . 1 1 142 142 VAL H H 1 8.476 0.005 . 1 . . . . 142 V HN . 6658 1 1478 . 1 1 142 142 VAL HA H 1 4.894 0.006 . 1 . . . . 142 V HA . 6658 1 1479 . 1 1 142 142 VAL HB H 1 1.695 0.008 . 1 . . . . 142 V HB . 6658 1 1480 . 1 1 142 142 VAL HG11 H 1 0.612 0 . 2 . . . . 142 V HG1# . 6658 1 1481 . 1 1 142 142 VAL HG12 H 1 0.612 0 . 2 . . . . 142 V HG1# . 6658 1 1482 . 1 1 142 142 VAL HG13 H 1 0.612 0 . 2 . . . . 142 V HG1# . 6658 1 1483 . 1 1 142 142 VAL HG21 H 1 0.778 0.006 . 2 . . . . 142 V HG2# . 6658 1 1484 . 1 1 142 142 VAL HG22 H 1 0.778 0.006 . 2 . . . . 142 V HG2# . 6658 1 1485 . 1 1 142 142 VAL HG23 H 1 0.778 0.006 . 2 . . . . 142 V HG2# . 6658 1 1486 . 1 1 142 142 VAL C C 13 172.887 0.001 . 1 . . . . 142 V C . 6658 1 1487 . 1 1 142 142 VAL CA C 13 60.278 0.133 . 1 . . . . 142 V CA . 6658 1 1488 . 1 1 142 142 VAL CB C 13 34.752 0.052 . 1 . . . . 142 V CB . 6658 1 1489 . 1 1 142 142 VAL CG2 C 13 21.654 0.103 . 2 . . . . 142 V CG2 . 6658 1 1490 . 1 1 142 142 VAL N N 15 120.534 0.073 . 1 . . . . 142 V N . 6658 1 1491 . 1 1 143 143 TYR H H 1 8.525 0.009 . 1 . . . . 143 Y HN . 6658 1 1492 . 1 1 143 143 TYR HA H 1 6.106 0.007 . 1 . . . . 143 Y HA . 6658 1 1493 . 1 1 143 143 TYR HB2 H 1 3.007 0.009 . 2 . . . . 143 Y HB2 . 6658 1 1494 . 1 1 143 143 TYR HB3 H 1 2.536 0.012 . 2 . . . . 143 Y HB3 . 6658 1 1495 . 1 1 143 143 TYR HD1 H 1 6.932 0.008 . 1 . . . . 143 Y HD# . 6658 1 1496 . 1 1 143 143 TYR HD2 H 1 6.932 0.008 . 1 . . . . 143 Y HD# . 6658 1 1497 . 1 1 143 143 TYR HE1 H 1 6.71 0.007 . 1 . . . . 143 Y HE# . 6658 1 1498 . 1 1 143 143 TYR HE2 H 1 6.71 0.007 . 1 . . . . 143 Y HE# . 6658 1 1499 . 1 1 143 143 TYR C C 13 177.521 0.009 . 1 . . . . 143 Y C . 6658 1 1500 . 1 1 143 143 TYR CA C 13 55.489 0.055 . 1 . . . . 143 Y CA . 6658 1 1501 . 1 1 143 143 TYR CB C 13 43.326 0.031 . 1 . . . . 143 Y CB . 6658 1 1502 . 1 1 143 143 TYR CD1 C 13 133.612 0.027 . 1 . . . . 143 Y CD# . 6658 1 1503 . 1 1 143 143 TYR CD2 C 13 133.612 0.027 . 1 . . . . 143 Y CD# . 6658 1 1504 . 1 1 143 143 TYR CE1 C 13 118.395 0.037 . 1 . . . . 143 Y CE# . 6658 1 1505 . 1 1 143 143 TYR CE2 C 13 118.395 0.037 . 1 . . . . 143 Y CE# . 6658 1 1506 . 1 1 143 143 TYR N N 15 119.736 0.07 . 1 . . . . 143 Y N . 6658 1 1507 . 1 1 144 144 HIS H H 1 8.522 0.005 . 1 . . . . 144 H HN . 6658 1 1508 . 1 1 144 144 HIS HA H 1 4.617 0 . 1 . . . . 144 H HA . 6658 1 1509 . 1 1 144 144 HIS HB2 H 1 3.315 0 . 2 . . . . 144 H HB2 . 6658 1 1510 . 1 1 144 144 HIS HB3 H 1 3.056 0 . 2 . . . . 144 H HB3 . 6658 1 1511 . 1 1 144 144 HIS HD2 H 1 7.038 0.018 . 1 . . . . 144 H HD2 . 6658 1 1512 . 1 1 144 144 HIS HE1 H 1 7.407 0.022 . 1 . . . . 144 H HE1 . 6658 1 1513 . 1 1 144 144 HIS C C 13 178.134 0.013 . 1 . . . . 144 H C . 6658 1 1514 . 1 1 144 144 HIS CA C 13 59.306 0.06 . 1 . . . . 144 H CA . 6658 1 1515 . 1 1 144 144 HIS CB C 13 31.151 0.024 . 1 . . . . 144 H CB . 6658 1 1516 . 1 1 144 144 HIS CD2 C 13 120.017 0.008 . 1 . . . . 144 H CD2 . 6658 1 1517 . 1 1 144 144 HIS CE1 C 13 138.553 0.021 . 1 . . . . 144 H CE1 . 6658 1 1518 . 1 1 144 144 HIS N N 15 119.699 0.058 . 1 . . . . 144 H N . 6658 1 1519 . 1 1 144 144 HIS ND1 N 15 236.63 0.003 . 1 . . . . 144 H ND1 . 6658 1 1520 . 1 1 144 144 HIS NE2 N 15 174.016 0 . 1 . . . . 144 H NE2 . 6658 1 1521 . 1 1 145 145 LEU H H 1 9.046 0.015 . 1 . . . . 145 L HN . 6658 1 1522 . 1 1 145 145 LEU HA H 1 3.798 0.006 . 1 . . . . 145 L HA . 6658 1 1523 . 1 1 145 145 LEU HB2 H 1 1.772 0.012 . 2 . . . . 145 L HB2 . 6658 1 1524 . 1 1 145 145 LEU HB3 H 1 1.658 0.006 . 2 . . . . 145 L HB3 . 6658 1 1525 . 1 1 145 145 LEU HD11 H 1 0.804 0.006 . 2 . . . . 145 L HD1# . 6658 1 1526 . 1 1 145 145 LEU HD12 H 1 0.804 0.006 . 2 . . . . 145 L HD1# . 6658 1 1527 . 1 1 145 145 LEU HD13 H 1 0.804 0.006 . 2 . . . . 145 L HD1# . 6658 1 1528 . 1 1 145 145 LEU HD21 H 1 0.884 0.005 . 2 . . . . 145 L HD2# . 6658 1 1529 . 1 1 145 145 LEU HD22 H 1 0.884 0.005 . 2 . . . . 145 L HD2# . 6658 1 1530 . 1 1 145 145 LEU HD23 H 1 0.884 0.005 . 2 . . . . 145 L HD2# . 6658 1 1531 . 1 1 145 145 LEU HG H 1 1.749 0 . 1 . . . . 145 L HG . 6658 1 1532 . 1 1 145 145 LEU CA C 13 59.786 0.075 . 1 . . . . 145 L CA . 6658 1 1533 . 1 1 145 145 LEU CB C 13 41.215 0.078 . 1 . . . . 145 L CB . 6658 1 1534 . 1 1 145 145 LEU CD1 C 13 23.933 0.053 . 2 . . . . 145 L CD1 . 6658 1 1535 . 1 1 145 145 LEU CD2 C 13 24.706 0.137 . 2 . . . . 145 L CD2 . 6658 1 1536 . 1 1 145 145 LEU CG C 13 27.642 0.034 . 1 . . . . 145 L CG . 6658 1 1537 . 1 1 145 145 LEU N N 15 122.698 0.114 . 1 . . . . 145 L N . 6658 1 1538 . 1 1 146 146 HIS H H 1 7.846 0.009 . 1 . . . . 146 H HN . 6658 1 1539 . 1 1 146 146 HIS HA H 1 4.477 0.003 . 1 . . . . 146 H HA . 6658 1 1540 . 1 1 146 146 HIS HB2 H 1 3.252 0.004 . 2 . . . . 146 H HB2 . 6658 1 1541 . 1 1 146 146 HIS HB3 H 1 3.017 0.003 . 2 . . . . 146 H HB3 . 6658 1 1542 . 1 1 146 146 HIS C C 13 176.089 0.003 . 1 . . . . 146 H C . 6658 1 1543 . 1 1 146 146 HIS CA C 13 57.581 0.088 . 1 . . . . 146 H CA . 6658 1 1544 . 1 1 146 146 HIS CB C 13 29.453 0.064 . 1 . . . . 146 H CB . 6658 1 1545 . 1 1 146 146 HIS N N 15 110.396 0.05 . 1 . . . . 146 H N . 6658 1 1546 . 1 1 147 147 CYS H H 1 6.875 0.011 . 1 . . . . 147 C HN . 6658 1 1547 . 1 1 147 147 CYS HA H 1 4.201 0.006 . 1 . . . . 147 C HA . 6658 1 1548 . 1 1 147 147 CYS HB2 H 1 3.331 0.013 . 2 . . . . 147 C HB2 . 6658 1 1549 . 1 1 147 147 CYS HB3 H 1 2.969 0.017 . 2 . . . . 147 C HB3 . 6658 1 1550 . 1 1 147 147 CYS C C 13 174.034 0.054 . 1 . . . . 147 C C . 6658 1 1551 . 1 1 147 147 CYS CA C 13 60.667 0.123 . 1 . . . . 147 C CA . 6658 1 1552 . 1 1 147 147 CYS CB C 13 31.028 0.081 . 1 . . . . 147 C CB . 6658 1 1553 . 1 1 147 147 CYS N N 15 120.009 0.068 . 1 . . . . 147 C N . 6658 1 1554 . 1 1 148 148 PHE H H 1 7.292 0.008 . 1 . . . . 148 F HN . 6658 1 1555 . 1 1 148 148 PHE HA H 1 3.792 0.007 . 1 . . . . 148 F HA . 6658 1 1556 . 1 1 148 148 PHE HB2 H 1 2.331 0.012 . 2 . . . . 148 F HB2 . 6658 1 1557 . 1 1 148 148 PHE HB3 H 1 3.55 0.008 . 2 . . . . 148 F HB3 . 6658 1 1558 . 1 1 148 148 PHE HD1 H 1 6.534 0.008 . 1 . . . . 148 F HD# . 6658 1 1559 . 1 1 148 148 PHE HD2 H 1 6.534 0.008 . 1 . . . . 148 F HD# . 6658 1 1560 . 1 1 148 148 PHE HE1 H 1 6.489 0.011 . 1 . . . . 148 F HE# . 6658 1 1561 . 1 1 148 148 PHE HE2 H 1 6.489 0.011 . 1 . . . . 148 F HE# . 6658 1 1562 . 1 1 148 148 PHE HZ H 1 6.241 0.004 . 1 . . . . 148 F HZ . 6658 1 1563 . 1 1 148 148 PHE C C 13 171.459 0.054 . 1 . . . . 148 F C . 6658 1 1564 . 1 1 148 148 PHE CA C 13 57.315 0.094 . 1 . . . . 148 F CA . 6658 1 1565 . 1 1 148 148 PHE CB C 13 36.367 0.044 . 1 . . . . 148 F CB . 6658 1 1566 . 1 1 148 148 PHE CD1 C 13 132.724 0.03 . 1 . . . . 148 F CD# . 6658 1 1567 . 1 1 148 148 PHE CD2 C 13 132.724 0.03 . 1 . . . . 148 F CD# . 6658 1 1568 . 1 1 148 148 PHE CE1 C 13 130.981 0.016 . 1 . . . . 148 F CE# . 6658 1 1569 . 1 1 148 148 PHE CE2 C 13 130.981 0.016 . 1 . . . . 148 F CE# . 6658 1 1570 . 1 1 148 148 PHE CZ C 13 128.643 0.026 . 1 . . . . 148 F CZ . 6658 1 1571 . 1 1 148 148 PHE N N 15 124.826 0.045 . 1 . . . . 148 F N . 6658 1 1572 . 1 1 149 149 ALA H H 1 6.864 0.006 . 1 . . . . 149 A HN . 6658 1 1573 . 1 1 149 149 ALA HA H 1 4.796 0.007 . 1 . . . . 149 A HA . 6658 1 1574 . 1 1 149 149 ALA HB1 H 1 0.82 0.006 . 1 . . . . 149 A HB# . 6658 1 1575 . 1 1 149 149 ALA HB2 H 1 0.82 0.006 . 1 . . . . 149 A HB# . 6658 1 1576 . 1 1 149 149 ALA HB3 H 1 0.82 0.006 . 1 . . . . 149 A HB# . 6658 1 1577 . 1 1 149 149 ALA C C 13 174.625 0.02 . 1 . . . . 149 A C . 6658 1 1578 . 1 1 149 149 ALA CA C 13 49.75 0.038 . 1 . . . . 149 A CA . 6658 1 1579 . 1 1 149 149 ALA CB C 13 22.088 0.079 . 1 . . . . 149 A CB . 6658 1 1580 . 1 1 149 149 ALA N N 15 125.94 0.048 . 1 . . . . 149 A N . 6658 1 1581 . 1 1 150 150 CYS H H 1 7.773 0.008 . 1 . . . . 150 C HN . 6658 1 1582 . 1 1 150 150 CYS HA H 1 4.133 0.009 . 1 . . . . 150 C HA . 6658 1 1583 . 1 1 150 150 CYS HB2 H 1 2.639 0.006 . 2 . . . . 150 C HB2 . 6658 1 1584 . 1 1 150 150 CYS HB3 H 1 3.461 0.008 . 2 . . . . 150 C HB3 . 6658 1 1585 . 1 1 150 150 CYS C C 13 178.143 0.022 . 1 . . . . 150 C C . 6658 1 1586 . 1 1 150 150 CYS CA C 13 58.51 0.07 . 1 . . . . 150 C CA . 6658 1 1587 . 1 1 150 150 CYS CB C 13 31.713 0.129 . 1 . . . . 150 C CB . 6658 1 1588 . 1 1 150 150 CYS N N 15 121.638 0.08 . 1 . . . . 150 C N . 6658 1 1589 . 1 1 151 151 VAL H H 1 9.253 0.008 . 1 . . . . 151 V HN . 6658 1 1590 . 1 1 151 151 VAL HA H 1 4.132 0.007 . 1 . . . . 151 V HA . 6658 1 1591 . 1 1 151 151 VAL HB H 1 2.517 0.01 . 1 . . . . 151 V HB . 6658 1 1592 . 1 1 151 151 VAL HG11 H 1 1.078 0.004 . 2 . . . . 151 V HG1# . 6658 1 1593 . 1 1 151 151 VAL HG12 H 1 1.078 0.004 . 2 . . . . 151 V HG1# . 6658 1 1594 . 1 1 151 151 VAL HG13 H 1 1.078 0.004 . 2 . . . . 151 V HG1# . 6658 1 1595 . 1 1 151 151 VAL HG21 H 1 1.224 0.011 . 2 . . . . 151 V HG2# . 6658 1 1596 . 1 1 151 151 VAL HG22 H 1 1.224 0.011 . 2 . . . . 151 V HG2# . 6658 1 1597 . 1 1 151 151 VAL HG23 H 1 1.224 0.011 . 2 . . . . 151 V HG2# . 6658 1 1598 . 1 1 151 151 VAL C C 13 176.002 0.006 . 1 . . . . 151 V C . 6658 1 1599 . 1 1 151 151 VAL CA C 13 64.202 0.081 . 1 . . . . 151 V CA . 6658 1 1600 . 1 1 151 151 VAL CB C 13 31.703 0.132 . 1 . . . . 151 V CB . 6658 1 1601 . 1 1 151 151 VAL CG1 C 13 20.131 0.046 . 2 . . . . 151 V CG1 . 6658 1 1602 . 1 1 151 151 VAL N N 15 126.859 0.066 . 1 . . . . 151 V N . 6658 1 1603 . 1 1 152 152 VAL H H 1 9.227 0.004 . 1 . . . . 152 V HN . 6658 1 1604 . 1 1 152 152 VAL HA H 1 3.98 0.007 . 1 . . . . 152 V HA . 6658 1 1605 . 1 1 152 152 VAL HB H 1 2.18 0.007 . 1 . . . . 152 V HB . 6658 1 1606 . 1 1 152 152 VAL HG11 H 1 0.842 0.005 . 2 . . . . 152 V HG1# . 6658 1 1607 . 1 1 152 152 VAL HG12 H 1 0.842 0.005 . 2 . . . . 152 V HG1# . 6658 1 1608 . 1 1 152 152 VAL HG13 H 1 0.842 0.005 . 2 . . . . 152 V HG1# . 6658 1 1609 . 1 1 152 152 VAL HG21 H 1 1.021 0.011 . 2 . . . . 152 V HG2# . 6658 1 1610 . 1 1 152 152 VAL HG22 H 1 1.021 0.011 . 2 . . . . 152 V HG2# . 6658 1 1611 . 1 1 152 152 VAL HG23 H 1 1.021 0.011 . 2 . . . . 152 V HG2# . 6658 1 1612 . 1 1 152 152 VAL C C 13 176.605 0.056 . 1 . . . . 152 V C . 6658 1 1613 . 1 1 152 152 VAL CA C 13 65.588 0.063 . 1 . . . . 152 V CA . 6658 1 1614 . 1 1 152 152 VAL CB C 13 32.314 0.099 . 1 . . . . 152 V CB . 6658 1 1615 . 1 1 152 152 VAL CG1 C 13 20.89 0.126 . 2 . . . . 152 V CG1 . 6658 1 1616 . 1 1 152 152 VAL CG2 C 13 22.069 0.103 . 2 . . . . 152 V CG2 . 6658 1 1617 . 1 1 152 152 VAL N N 15 125.4 0.062 . 1 . . . . 152 V N . 6658 1 1618 . 1 1 153 153 CYS H H 1 8.135 0.005 . 1 . . . . 153 C HN . 6658 1 1619 . 1 1 153 153 CYS HA H 1 4.737 0.012 . 1 . . . . 153 C HA . 6658 1 1620 . 1 1 153 153 CYS HB2 H 1 3.46 0.009 . 2 . . . . 153 C HB2 . 6658 1 1621 . 1 1 153 153 CYS HB3 H 1 3.135 0.014 . 2 . . . . 153 C HB3 . 6658 1 1622 . 1 1 153 153 CYS C C 13 176.65 0.087 . 1 . . . . 153 C C . 6658 1 1623 . 1 1 153 153 CYS CA C 13 59.325 0.085 . 1 . . . . 153 C CA . 6658 1 1624 . 1 1 153 153 CYS CB C 13 29.876 0.163 . 1 . . . . 153 C CB . 6658 1 1625 . 1 1 153 153 CYS N N 15 118.231 0.092 . 1 . . . . 153 C N . 6658 1 1626 . 1 1 154 154 LYS H H 1 7.55 0.007 . 1 . . . . 154 K HN . 6658 1 1627 . 1 1 154 154 LYS HA H 1 4.184 0.006 . 1 . . . . 154 K HA . 6658 1 1628 . 1 1 154 154 LYS HB2 H 1 2.239 0.005 . 2 . . . . 154 K HB2 . 6658 1 1629 . 1 1 154 154 LYS HB3 H 1 1.982 0.01 . 2 . . . . 154 K HB3 . 6658 1 1630 . 1 1 154 154 LYS HD3 H 1 1.56 0.008 . 2 . . . . 154 K HD3 . 6658 1 1631 . 1 1 154 154 LYS HE2 H 1 2.941 0.004 . 2 . . . . 154 K HE2 . 6658 1 1632 . 1 1 154 154 LYS HE3 H 1 2.997 0.006 . 2 . . . . 154 K HE3 . 6658 1 1633 . 1 1 154 154 LYS HG2 H 1 1.353 0.008 . 2 . . . . 154 K HG2 . 6658 1 1634 . 1 1 154 154 LYS HG3 H 1 1.213 0.008 . 2 . . . . 154 K HG3 . 6658 1 1635 . 1 1 154 154 LYS C C 13 175.331 0.09 . 1 . . . . 154 K C . 6658 1 1636 . 1 1 154 154 LYS CA C 13 57.297 0.119 . 1 . . . . 154 K CA . 6658 1 1637 . 1 1 154 154 LYS CB C 13 28.712 0.067 . 1 . . . . 154 K CB . 6658 1 1638 . 1 1 154 154 LYS CD C 13 28.298 0.024 . 1 . . . . 154 K CD . 6658 1 1639 . 1 1 154 154 LYS CE C 13 42.396 0.035 . 1 . . . . 154 K CE . 6658 1 1640 . 1 1 154 154 LYS CG C 13 24.97 0.04 . 1 . . . . 154 K CG . 6658 1 1641 . 1 1 154 154 LYS N N 15 116.065 0.096 . 1 . . . . 154 K N . 6658 1 1642 . 1 1 155 155 ARG H H 1 8.235 0.007 . 1 . . . . 155 R HN . 6658 1 1643 . 1 1 155 155 ARG HA H 1 4.218 0.009 . 1 . . . . 155 R HA . 6658 1 1644 . 1 1 155 155 ARG HB2 H 1 1.772 0.014 . 2 . . . . 155 R HB2 . 6658 1 1645 . 1 1 155 155 ARG HB3 H 1 1.915 0.015 . 2 . . . . 155 R HB3 . 6658 1 1646 . 1 1 155 155 ARG HD2 H 1 3.203 0.015 . 2 . . . . 155 R HD2 . 6658 1 1647 . 1 1 155 155 ARG HD3 H 1 3.351 0.005 . 2 . . . . 155 R HD3 . 6658 1 1648 . 1 1 155 155 ARG HG2 H 1 1.587 0.011 . 2 . . . . 155 R HG2 . 6658 1 1649 . 1 1 155 155 ARG HG3 H 1 1.644 0.008 . 2 . . . . 155 R HG3 . 6658 1 1650 . 1 1 155 155 ARG C C 13 176.041 0.062 . 1 . . . . 155 R C . 6658 1 1651 . 1 1 155 155 ARG CA C 13 57.254 0.126 . 1 . . . . 155 R CA . 6658 1 1652 . 1 1 155 155 ARG CB C 13 31.863 0.091 . 1 . . . . 155 R CB . 6658 1 1653 . 1 1 155 155 ARG CD C 13 43.611 0.08 . 1 . . . . 155 R CD . 6658 1 1654 . 1 1 155 155 ARG CG C 13 27.786 0.028 . 1 . . . . 155 R CG . 6658 1 1655 . 1 1 155 155 ARG N N 15 122.765 0.079 . 1 . . . . 155 R N . 6658 1 1656 . 1 1 156 156 GLN H H 1 8.561 0.003 . 1 . . . . 156 Q HN . 6658 1 1657 . 1 1 156 156 GLN HA H 1 4.079 0.007 . 1 . . . . 156 Q HA . 6658 1 1658 . 1 1 156 156 GLN HB2 H 1 2.081 0.007 . 2 . . . . 156 Q HB2 . 6658 1 1659 . 1 1 156 156 GLN HB3 H 1 1.981 0.006 . 2 . . . . 156 Q HB3 . 6658 1 1660 . 1 1 156 156 GLN HE21 H 1 7.39 0.01 . 2 . . . . 156 Q HE21 . 6658 1 1661 . 1 1 156 156 GLN HE22 H 1 6.817 0.008 . 2 . . . . 156 Q HE22 . 6658 1 1662 . 1 1 156 156 GLN HG2 H 1 2.443 0.004 . 2 . . . . 156 Q HG2 . 6658 1 1663 . 1 1 156 156 GLN HG3 H 1 2.301 0.004 . 2 . . . . 156 Q HG3 . 6658 1 1664 . 1 1 156 156 GLN C C 13 175.891 0.109 . 1 . . . . 156 Q C . 6658 1 1665 . 1 1 156 156 GLN CA C 13 56.642 0.064 . 1 . . . . 156 Q CA . 6658 1 1666 . 1 1 156 156 GLN CB C 13 28.873 0.061 . 1 . . . . 156 Q CB . 6658 1 1667 . 1 1 156 156 GLN CG C 13 34.671 0.029 . 1 . . . . 156 Q CG . 6658 1 1668 . 1 1 156 156 GLN N N 15 125.449 0.062 . 1 . . . . 156 Q N . 6658 1 1669 . 1 1 156 156 GLN NE2 N 15 112.611 0.068 . 1 . . . . 156 Q NE2 . 6658 1 1670 . 1 1 157 157 LEU H H 1 8.382 0.005 . 1 . . . . 157 L HN . 6658 1 1671 . 1 1 157 157 LEU HA H 1 4.325 0.012 . 1 . . . . 157 L HA . 6658 1 1672 . 1 1 157 157 LEU HB2 H 1 1.62 0.018 . 2 . . . . 157 L HB2 . 6658 1 1673 . 1 1 157 157 LEU HB3 H 1 1.25 0.01 . 2 . . . . 157 L HB3 . 6658 1 1674 . 1 1 157 157 LEU HD11 H 1 0.703 0.006 . 2 . . . . 157 L HD1# . 6658 1 1675 . 1 1 157 157 LEU HD12 H 1 0.703 0.006 . 2 . . . . 157 L HD1# . 6658 1 1676 . 1 1 157 157 LEU HD13 H 1 0.703 0.006 . 2 . . . . 157 L HD1# . 6658 1 1677 . 1 1 157 157 LEU HD21 H 1 1.361 0.008 . 2 . . . . 157 L HD2# . 6658 1 1678 . 1 1 157 157 LEU HD22 H 1 1.361 0.008 . 2 . . . . 157 L HD2# . 6658 1 1679 . 1 1 157 157 LEU HD23 H 1 1.361 0.008 . 2 . . . . 157 L HD2# . 6658 1 1680 . 1 1 157 157 LEU HG H 1 -0.07 0.004 . 1 . . . . 157 L HG . 6658 1 1681 . 1 1 157 157 LEU C C 13 174.848 0.069 . 1 . . . . 157 L C . 6658 1 1682 . 1 1 157 157 LEU CA C 13 55.267 0.062 . 1 . . . . 157 L CA . 6658 1 1683 . 1 1 157 157 LEU CB C 13 42.023 0.112 . 1 . . . . 157 L CB . 6658 1 1684 . 1 1 157 157 LEU CD1 C 13 23.313 0.043 . 2 . . . . 157 L CD1 . 6658 1 1685 . 1 1 157 157 LEU CD2 C 13 27.459 0.034 . 2 . . . . 157 L CD2 . 6658 1 1686 . 1 1 157 157 LEU CG C 13 25.428 0.099 . 1 . . . . 157 L CG . 6658 1 1687 . 1 1 157 157 LEU N N 15 128.895 0.05 . 1 . . . . 157 L N . 6658 1 1688 . 1 1 158 158 ALA H H 1 8.983 0.005 . 1 . . . . 158 A HN . 6658 1 1689 . 1 1 158 158 ALA HA H 1 4.624 0.013 . 1 . . . . 158 A HA . 6658 1 1690 . 1 1 158 158 ALA HB1 H 1 1.397 0.006 . 1 . . . . 158 A HB# . 6658 1 1691 . 1 1 158 158 ALA HB2 H 1 1.397 0.006 . 1 . . . . 158 A HB# . 6658 1 1692 . 1 1 158 158 ALA HB3 H 1 1.397 0.006 . 1 . . . . 158 A HB# . 6658 1 1693 . 1 1 158 158 ALA C C 13 176.574 0.056 . 1 . . . . 158 A C . 6658 1 1694 . 1 1 158 158 ALA CA C 13 49.777 0.074 . 1 . . . . 158 A CA . 6658 1 1695 . 1 1 158 158 ALA CB C 13 22.184 0.076 . 1 . . . . 158 A CB . 6658 1 1696 . 1 1 158 158 ALA N N 15 126.066 0.084 . 1 . . . . 158 A N . 6658 1 1697 . 1 1 159 159 THR H H 1 8.177 0.022 . 1 . . . . 159 T HN . 6658 1 1698 . 1 1 159 159 THR HA H 1 3.408 0.01 . 1 . . . . 159 T HA . 6658 1 1699 . 1 1 159 159 THR HB H 1 3.98 0.008 . 1 . . . . 159 T HB . 6658 1 1700 . 1 1 159 159 THR HG21 H 1 1.178 0.007 . 1 . . . . 159 T HG2# . 6658 1 1701 . 1 1 159 159 THR HG22 H 1 1.178 0.007 . 1 . . . . 159 T HG2# . 6658 1 1702 . 1 1 159 159 THR HG23 H 1 1.178 0.007 . 1 . . . . 159 T HG2# . 6658 1 1703 . 1 1 159 159 THR C C 13 175.355 0 . 1 . . . . 159 T C . 6658 1 1704 . 1 1 159 159 THR CA C 13 64.822 0.097 . 1 . . . . 159 T CA . 6658 1 1705 . 1 1 159 159 THR CB C 13 69.072 0.161 . 1 . . . . 159 T CB . 6658 1 1706 . 1 1 159 159 THR CG2 C 13 22.76 0.037 . 1 . . . . 159 T CG2 . 6658 1 1707 . 1 1 159 159 THR N N 15 115.721 0.097 . 1 . . . . 159 T N . 6658 1 1708 . 1 1 160 160 GLY H H 1 9.158 0.006 . 1 . . . . 160 G HN . 6658 1 1709 . 1 1 160 160 GLY HA2 H 1 4.478 0.016 . 2 . . . . 160 G HA2 . 6658 1 1710 . 1 1 160 160 GLY HA3 H 1 3.523 0.003 . 2 . . . . 160 G HA3 . 6658 1 1711 . 1 1 160 160 GLY C C 13 174.258 0 . 1 . . . . 160 G C . 6658 1 1712 . 1 1 160 160 GLY CA C 13 45.13 0.048 . 1 . . . . 160 G CA . 6658 1 1713 . 1 1 160 160 GLY N N 15 116.398 0.047 . 1 . . . . 160 G N . 6658 1 1714 . 1 1 161 161 ASP H H 1 8.376 0.006 . 1 . . . . 161 D HN . 6658 1 1715 . 1 1 161 161 ASP HA H 1 4.72 0.007 . 1 . . . . 161 D HA . 6658 1 1716 . 1 1 161 161 ASP HB2 H 1 3.102 0.007 . 2 . . . . 161 D HB2 . 6658 1 1717 . 1 1 161 161 ASP HB3 H 1 2.685 0.009 . 2 . . . . 161 D HB3 . 6658 1 1718 . 1 1 161 161 ASP CA C 13 55.381 0.131 . 1 . . . . 161 D CA . 6658 1 1719 . 1 1 161 161 ASP CB C 13 41.675 0.047 . 1 . . . . 161 D CB . 6658 1 1720 . 1 1 161 161 ASP N N 15 121.68 0.066 . 1 . . . . 161 D N . 6658 1 1721 . 1 1 162 162 GLU H H 1 8.343 0.004 . 1 . . . . 162 E HN . 6658 1 1722 . 1 1 162 162 GLU HA H 1 5.48 0.005 . 1 . . . . 162 E HA . 6658 1 1723 . 1 1 162 162 GLU HB2 H 1 1.942 0.016 . 2 . . . . 162 E HB2 . 6658 1 1724 . 1 1 162 162 GLU HB3 H 1 1.769 0.009 . 2 . . . . 162 E HB3 . 6658 1 1725 . 1 1 162 162 GLU HG2 H 1 2.402 0.004 . 2 . . . . 162 E HG2 . 6658 1 1726 . 1 1 162 162 GLU HG3 H 1 2.072 0.013 . 2 . . . . 162 E HG3 . 6658 1 1727 . 1 1 162 162 GLU C C 13 177.003 0.072 . 1 . . . . 162 E C . 6658 1 1728 . 1 1 162 162 GLU CA C 13 55.109 0.075 . 1 . . . . 162 E CA . 6658 1 1729 . 1 1 162 162 GLU CB C 13 32.346 0.071 . 1 . . . . 162 E CB . 6658 1 1730 . 1 1 162 162 GLU CG C 13 37.624 0.038 . 1 . . . . 162 E CG . 6658 1 1731 . 1 1 162 162 GLU N N 15 118.598 0.047 . 1 . . . . 162 E N . 6658 1 1732 . 1 1 163 163 PHE H H 1 9.178 0.008 . 1 . . . . 163 F HN . 6658 1 1733 . 1 1 163 163 PHE HA H 1 4.941 0.013 . 1 . . . . 163 F HA . 6658 1 1734 . 1 1 163 163 PHE HB2 H 1 2.716 0.01 . 2 . . . . 163 F HB2 . 6658 1 1735 . 1 1 163 163 PHE HB3 H 1 2.672 0.015 . 2 . . . . 163 F HB3 . 6658 1 1736 . 1 1 163 163 PHE HD1 H 1 6.865 0.005 . 1 . . . . 163 F HD# . 6658 1 1737 . 1 1 163 163 PHE HD2 H 1 6.865 0.005 . 1 . . . . 163 F HD# . 6658 1 1738 . 1 1 163 163 PHE HE1 H 1 6.845 0.008 . 1 . . . . 163 F HE# . 6658 1 1739 . 1 1 163 163 PHE HE2 H 1 6.845 0.008 . 1 . . . . 163 F HE# . 6658 1 1740 . 1 1 163 163 PHE HZ H 1 7.343 0.006 . 1 . . . . 163 F HZ . 6658 1 1741 . 1 1 163 163 PHE C C 13 169.388 0.11 . 1 . . . . 163 F C . 6658 1 1742 . 1 1 163 163 PHE CA C 13 55.904 0.12 . 1 . . . . 163 F CA . 6658 1 1743 . 1 1 163 163 PHE CB C 13 42.294 0.094 . 1 . . . . 163 F CB . 6658 1 1744 . 1 1 163 163 PHE CD1 C 13 133.04 0.048 . 1 . . . . 163 F CD# . 6658 1 1745 . 1 1 163 163 PHE CD2 C 13 133.04 0.048 . 1 . . . . 163 F CD# . 6658 1 1746 . 1 1 163 163 PHE CE1 C 13 130.972 0.034 . 1 . . . . 163 F CE# . 6658 1 1747 . 1 1 163 163 PHE CE2 C 13 130.972 0.034 . 1 . . . . 163 F CE# . 6658 1 1748 . 1 1 163 163 PHE CZ C 13 129.778 0.01 . 1 . . . . 163 F CZ . 6658 1 1749 . 1 1 163 163 PHE N N 15 122.158 0.073 . 1 . . . . 163 F N . 6658 1 1750 . 1 1 164 164 TYR H H 1 9.292 0.008 . 1 . . . . 164 Y HN . 6658 1 1751 . 1 1 164 164 TYR HA H 1 4.402 0.011 . 1 . . . . 164 Y HA . 6658 1 1752 . 1 1 164 164 TYR HB2 H 1 2.408 0.005 . 2 . . . . 164 Y HB2 . 6658 1 1753 . 1 1 164 164 TYR HB3 H 1 2.28 0.009 . 2 . . . . 164 Y HB3 . 6658 1 1754 . 1 1 164 164 TYR HD1 H 1 6.56 0.008 . 1 . . . . 164 Y HD# . 6658 1 1755 . 1 1 164 164 TYR HD2 H 1 6.56 0.008 . 1 . . . . 164 Y HD# . 6658 1 1756 . 1 1 164 164 TYR HE1 H 1 6.463 0.007 . 1 . . . . 164 Y HE# . 6658 1 1757 . 1 1 164 164 TYR HE2 H 1 6.463 0.007 . 1 . . . . 164 Y HE# . 6658 1 1758 . 1 1 164 164 TYR C C 13 174.053 0.044 . 1 . . . . 164 Y C . 6658 1 1759 . 1 1 164 164 TYR CA C 13 56.561 0.083 . 1 . . . . 164 Y CA . 6658 1 1760 . 1 1 164 164 TYR CB C 13 41.775 0.065 . 1 . . . . 164 Y CB . 6658 1 1761 . 1 1 164 164 TYR CD1 C 13 132.676 0.025 . 1 . . . . 164 Y CD# . 6658 1 1762 . 1 1 164 164 TYR CD2 C 13 132.676 0.025 . 1 . . . . 164 Y CD# . 6658 1 1763 . 1 1 164 164 TYR CE1 C 13 117.417 0.035 . 1 . . . . 164 Y CE# . 6658 1 1764 . 1 1 164 164 TYR CE2 C 13 117.417 0.035 . 1 . . . . 164 Y CE# . 6658 1 1765 . 1 1 164 164 TYR N N 15 116.477 0.051 . 1 . . . . 164 Y N . 6658 1 1766 . 1 1 165 165 LEU H H 1 8.376 0.006 . 1 . . . . 165 L HN . 6658 1 1767 . 1 1 165 165 LEU HA H 1 4.953 0.008 . 1 . . . . 165 L HA . 6658 1 1768 . 1 1 165 165 LEU HB2 H 1 1.825 0.008 . 2 . . . . 165 L HB2 . 6658 1 1769 . 1 1 165 165 LEU HB3 H 1 1.375 0.008 . 2 . . . . 165 L HB3 . 6658 1 1770 . 1 1 165 165 LEU HD11 H 1 1.026 0.006 . 2 . . . . 165 L HD1# . 6658 1 1771 . 1 1 165 165 LEU HD12 H 1 1.026 0.006 . 2 . . . . 165 L HD1# . 6658 1 1772 . 1 1 165 165 LEU HD13 H 1 1.026 0.006 . 2 . . . . 165 L HD1# . 6658 1 1773 . 1 1 165 165 LEU HD21 H 1 1.033 0.008 . 2 . . . . 165 L HD2# . 6658 1 1774 . 1 1 165 165 LEU HD22 H 1 1.033 0.008 . 2 . . . . 165 L HD2# . 6658 1 1775 . 1 1 165 165 LEU HD23 H 1 1.033 0.008 . 2 . . . . 165 L HD2# . 6658 1 1776 . 1 1 165 165 LEU HG H 1 1.667 0.008 . 1 . . . . 165 L HG . 6658 1 1777 . 1 1 165 165 LEU C C 13 176.718 0.081 . 1 . . . . 165 L C . 6658 1 1778 . 1 1 165 165 LEU CA C 13 53.458 0.057 . 1 . . . . 165 L CA . 6658 1 1779 . 1 1 165 165 LEU CB C 13 44.921 0.097 . 1 . . . . 165 L CB . 6658 1 1780 . 1 1 165 165 LEU CD1 C 13 26.313 0.1 . 2 . . . . 165 L CD1 . 6658 1 1781 . 1 1 165 165 LEU CD2 C 13 24.998 0.026 . 2 . . . . 165 L CD2 . 6658 1 1782 . 1 1 165 165 LEU CG C 13 27.346 0.029 . 1 . . . . 165 L CG . 6658 1 1783 . 1 1 165 165 LEU N N 15 124.121 0.045 . 1 . . . . 165 L N . 6658 1 1784 . 1 1 166 166 MET H H 1 8.993 0.004 . 1 . . . . 166 M HN . 6658 1 1785 . 1 1 166 166 MET HA H 1 4.764 0.008 . 1 . . . . 166 M HA . 6658 1 1786 . 1 1 166 166 MET HB2 H 1 2.616 0 . 2 . . . . 166 M HB2 . 6658 1 1787 . 1 1 166 166 MET HB3 H 1 2.251 0.016 . 2 . . . . 166 M HB3 . 6658 1 1788 . 1 1 166 166 MET HE1 H 1 1.977 0.003 . 1 . . . . 166 M HE# . 6658 1 1789 . 1 1 166 166 MET HE2 H 1 1.977 0.003 . 1 . . . . 166 M HE# . 6658 1 1790 . 1 1 166 166 MET HE3 H 1 1.977 0.003 . 1 . . . . 166 M HE# . 6658 1 1791 . 1 1 166 166 MET HG2 H 1 2.591 0.003 . 2 . . . . 166 M HG2 . 6658 1 1792 . 1 1 166 166 MET HG3 H 1 2.466 0.006 . 2 . . . . 166 M HG3 . 6658 1 1793 . 1 1 166 166 MET C C 13 177.92 0.071 . 1 . . . . 166 M C . 6658 1 1794 . 1 1 166 166 MET CA C 13 54.097 0.093 . 1 . . . . 166 M CA . 6658 1 1795 . 1 1 166 166 MET CB C 13 33.667 0.103 . 1 . . . . 166 M CB . 6658 1 1796 . 1 1 166 166 MET CE C 13 18.066 0.028 . 1 . . . . 166 M CE . 6658 1 1797 . 1 1 166 166 MET CG C 13 33.152 0.043 . 1 . . . . 166 M CG . 6658 1 1798 . 1 1 166 166 MET N N 15 124.197 0.104 . 1 . . . . 166 M N . 6658 1 1799 . 1 1 167 167 GLU H H 1 8.963 0.008 . 1 . . . . 167 E HN . 6658 1 1800 . 1 1 167 167 GLU HA H 1 4.159 0.009 . 1 . . . . 167 E HA . 6658 1 1801 . 1 1 167 167 GLU HB2 H 1 2.146 0.019 . 1 . . . . 167 E HB# . 6658 1 1802 . 1 1 167 167 GLU HB3 H 1 2.146 0.019 . 1 . . . . 167 E HB# . 6658 1 1803 . 1 1 167 167 GLU HG2 H 1 2.381 0.009 . 1 . . . . 167 E HG# . 6658 1 1804 . 1 1 167 167 GLU HG3 H 1 2.381 0.009 . 1 . . . . 167 E HG# . 6658 1 1805 . 1 1 167 167 GLU C C 13 176.308 0.069 . 1 . . . . 167 E C . 6658 1 1806 . 1 1 167 167 GLU CA C 13 58.969 0.068 . 1 . . . . 167 E CA . 6658 1 1807 . 1 1 167 167 GLU CB C 13 29.35 0.118 . 1 . . . . 167 E CB . 6658 1 1808 . 1 1 167 167 GLU CG C 13 36.441 0.003 . 1 . . . . 167 E CG . 6658 1 1809 . 1 1 167 167 GLU N N 15 120.459 0.101 . 1 . . . . 167 E N . 6658 1 1810 . 1 1 168 168 ASP H H 1 7.963 0.009 . 1 . . . . 168 D HN . 6658 1 1811 . 1 1 168 168 ASP HA H 1 4.533 0.018 . 1 . . . . 168 D HA . 6658 1 1812 . 1 1 168 168 ASP HB2 H 1 3.053 0.003 . 2 . . . . 168 D HB2 . 6658 1 1813 . 1 1 168 168 ASP HB3 H 1 2.626 0.013 . 2 . . . . 168 D HB3 . 6658 1 1814 . 1 1 168 168 ASP C C 13 176.952 0.112 . 1 . . . . 168 D C . 6658 1 1815 . 1 1 168 168 ASP CA C 13 53.598 0.054 . 1 . . . . 168 D CA . 6658 1 1816 . 1 1 168 168 ASP CB C 13 39.99 0.067 . 1 . . . . 168 D CB . 6658 1 1817 . 1 1 168 168 ASP N N 15 116.435 0.064 . 1 . . . . 168 D N . 6658 1 1818 . 1 1 169 169 SER H H 1 8.049 0.005 . 1 . . . . 169 S HN . 6658 1 1819 . 1 1 169 169 SER HA H 1 3.643 0.007 . 1 . . . . 169 S HA . 6658 1 1820 . 1 1 169 169 SER HB2 H 1 2.981 0.009 . 2 . . . . 169 S HB2 . 6658 1 1821 . 1 1 169 169 SER HB3 H 1 3.516 0.003 . 2 . . . . 169 S HB3 . 6658 1 1822 . 1 1 169 169 SER C C 13 174.137 0.061 . 1 . . . . 169 S C . 6658 1 1823 . 1 1 169 169 SER CA C 13 61.003 0.074 . 1 . . . . 169 S CA . 6658 1 1824 . 1 1 169 169 SER CB C 13 62.269 0.052 . 1 . . . . 169 S CB . 6658 1 1825 . 1 1 169 169 SER N N 15 112.676 0.079 . 1 . . . . 169 S N . 6658 1 1826 . 1 1 170 170 ARG H H 1 7.647 0.008 . 1 . . . . 170 R HN . 6658 1 1827 . 1 1 170 170 ARG HA H 1 4.256 0.005 . 1 . . . . 170 R HA . 6658 1 1828 . 1 1 170 170 ARG HB2 H 1 1.554 0.006 . 2 . . . . 170 R HB2 . 6658 1 1829 . 1 1 170 170 ARG HB3 H 1 1.922 0.007 . 2 . . . . 170 R HB3 . 6658 1 1830 . 1 1 170 170 ARG HD2 H 1 3.247 0.002 . 2 . . . . 170 R HD2 . 6658 1 1831 . 1 1 170 170 ARG HD3 H 1 3.769 0.001 . 2 . . . . 170 R HD3 . 6658 1 1832 . 1 1 170 170 ARG C C 13 174.156 0 . 1 . . . . 170 R C . 6658 1 1833 . 1 1 170 170 ARG CA C 13 57.413 0.061 . 1 . . . . 170 R CA . 6658 1 1834 . 1 1 170 170 ARG CB C 13 30.952 0.065 . 1 . . . . 170 R CB . 6658 1 1835 . 1 1 170 170 ARG CD C 13 43.345 0.023 . 1 . . . . 170 R CD . 6658 1 1836 . 1 1 170 170 ARG N N 15 122.155 0.072 . 1 . . . . 170 R N . 6658 1 1837 . 1 1 171 171 LEU H H 1 7.764 0.004 . 1 . . . . 171 L HN . 6658 1 1838 . 1 1 171 171 LEU HA H 1 4.94 0.007 . 1 . . . . 171 L HA . 6658 1 1839 . 1 1 171 171 LEU HB2 H 1 1.58 0.007 . 2 . . . . 171 L HB2 . 6658 1 1840 . 1 1 171 171 LEU HB3 H 1 0.577 0.006 . 2 . . . . 171 L HB3 . 6658 1 1841 . 1 1 171 171 LEU HD11 H 1 -0.542 0.004 . 2 . . . . 171 L HD1# . 6658 1 1842 . 1 1 171 171 LEU HD12 H 1 -0.542 0.004 . 2 . . . . 171 L HD1# . 6658 1 1843 . 1 1 171 171 LEU HD13 H 1 -0.542 0.004 . 2 . . . . 171 L HD1# . 6658 1 1844 . 1 1 171 171 LEU HD21 H 1 1.264 0.005 . 2 . . . . 171 L HD2# . 6658 1 1845 . 1 1 171 171 LEU HD22 H 1 1.264 0.005 . 2 . . . . 171 L HD2# . 6658 1 1846 . 1 1 171 171 LEU HD23 H 1 1.264 0.005 . 2 . . . . 171 L HD2# . 6658 1 1847 . 1 1 171 171 LEU HG H 1 0.231 0.004 . 1 . . . . 171 L HG . 6658 1 1848 . 1 1 171 171 LEU C C 13 176.016 0.074 . 1 . . . . 171 L C . 6658 1 1849 . 1 1 171 171 LEU CA C 13 53.585 0.097 . 1 . . . . 171 L CA . 6658 1 1850 . 1 1 171 171 LEU CB C 13 44.053 0.124 . 1 . . . . 171 L CB . 6658 1 1851 . 1 1 171 171 LEU CD1 C 13 25.911 0.147 . 2 . . . . 171 L CD1 . 6658 1 1852 . 1 1 171 171 LEU CD2 C 13 26.027 0.049 . 2 . . . . 171 L CD2 . 6658 1 1853 . 1 1 171 171 LEU CG C 13 24.689 0.081 . 1 . . . . 171 L CG . 6658 1 1854 . 1 1 171 171 LEU N N 15 122.397 0.071 . 1 . . . . 171 L N . 6658 1 1855 . 1 1 172 172 VAL H H 1 8.823 0.005 . 1 . . . . 172 V HN . 6658 1 1856 . 1 1 172 172 VAL HA H 1 5.508 0.006 . 1 . . . . 172 V HA . 6658 1 1857 . 1 1 172 172 VAL HB H 1 2.029 0.004 . 1 . . . . 172 V HB . 6658 1 1858 . 1 1 172 172 VAL HG11 H 1 1.047 0.01 . 2 . . . . 172 V HG1# . 6658 1 1859 . 1 1 172 172 VAL HG12 H 1 1.047 0.01 . 2 . . . . 172 V HG1# . 6658 1 1860 . 1 1 172 172 VAL HG13 H 1 1.047 0.01 . 2 . . . . 172 V HG1# . 6658 1 1861 . 1 1 172 172 VAL HG21 H 1 1.249 0.005 . 2 . . . . 172 V HG2# . 6658 1 1862 . 1 1 172 172 VAL HG22 H 1 1.249 0.005 . 2 . . . . 172 V HG2# . 6658 1 1863 . 1 1 172 172 VAL HG23 H 1 1.249 0.005 . 2 . . . . 172 V HG2# . 6658 1 1864 . 1 1 172 172 VAL C C 13 175.826 0.002 . 1 . . . . 172 V C . 6658 1 1865 . 1 1 172 172 VAL CA C 13 59.593 0.062 . 1 . . . . 172 V CA . 6658 1 1866 . 1 1 172 172 VAL CB C 13 35.868 0.094 . 1 . . . . 172 V CB . 6658 1 1867 . 1 1 172 172 VAL CG1 C 13 21.768 0.078 . 2 . . . . 172 V CG1 . 6658 1 1868 . 1 1 172 172 VAL CG2 C 13 22.379 0.038 . 2 . . . . 172 V CG2 . 6658 1 1869 . 1 1 172 172 VAL N N 15 120.115 0.086 . 1 . . . . 172 V N . 6658 1 1870 . 1 1 173 173 CYS H H 1 10.168 0.003 . 1 . . . . 173 C HN . 6658 1 1871 . 1 1 173 173 CYS HA H 1 4.725 0 . 1 . . . . 173 C HA . 6658 1 1872 . 1 1 173 173 CYS HB2 H 1 3.591 0.005 . 2 . . . . 173 C HB2 . 6658 1 1873 . 1 1 173 173 CYS HB3 H 1 2.939 0.004 . 2 . . . . 173 C HB3 . 6658 1 1874 . 1 1 173 173 CYS C C 13 175.508 0.044 . 1 . . . . 173 C C . 6658 1 1875 . 1 1 173 173 CYS CA C 13 58.812 0.093 . 1 . . . . 173 C CA . 6658 1 1876 . 1 1 173 173 CYS CB C 13 29.843 0.092 . 1 . . . . 173 C CB . 6658 1 1877 . 1 1 173 173 CYS N N 15 128.176 0.04 . 1 . . . . 173 C N . 6658 1 1878 . 1 1 174 174 LYS H H 1 7.554 0.005 . 1 . . . . 174 K HN . 6658 1 1879 . 1 1 174 174 LYS HA H 1 4.109 0.004 . 1 . . . . 174 K HA . 6658 1 1880 . 1 1 174 174 LYS HB2 H 1 1.569 0.01 . 2 . . . . 174 K HB2 . 6658 1 1881 . 1 1 174 174 LYS HB3 H 1 1.903 0.011 . 2 . . . . 174 K HB3 . 6658 1 1882 . 1 1 174 174 LYS HD2 H 1 1.656 0.007 . 2 . . . . 174 K HD2 . 6658 1 1883 . 1 1 174 174 LYS HD3 H 1 1.724 0.01 . 2 . . . . 174 K HD3 . 6658 1 1884 . 1 1 174 174 LYS HE2 H 1 2.972 0.01 . 2 . . . . 174 K HE2 . 6658 1 1885 . 1 1 174 174 LYS HE3 H 1 3.028 0.008 . 2 . . . . 174 K HE3 . 6658 1 1886 . 1 1 174 174 LYS HG2 H 1 1.479 0.007 . 2 . . . . 174 K HG2 . 6658 1 1887 . 1 1 174 174 LYS C C 13 177.527 0.108 . 1 . . . . 174 K C . 6658 1 1888 . 1 1 174 174 LYS CA C 13 60.451 0.058 . 1 . . . . 174 K CA . 6658 1 1889 . 1 1 174 174 LYS CB C 13 33.342 0.079 . 1 . . . . 174 K CB . 6658 1 1890 . 1 1 174 174 LYS CD C 13 29.866 0.03 . 1 . . . . 174 K CD . 6658 1 1891 . 1 1 174 174 LYS CE C 13 42.018 0.052 . 1 . . . . 174 K CE . 6658 1 1892 . 1 1 174 174 LYS CG C 13 24.679 0 . 1 . . . . 174 K CG . 6658 1 1893 . 1 1 174 174 LYS N N 15 120.523 0.114 . 1 . . . . 174 K N . 6658 1 1894 . 1 1 175 175 ALA H H 1 8.508 0.009 . 1 . . . . 175 A HN . 6658 1 1895 . 1 1 175 175 ALA HA H 1 4.204 0.006 . 1 . . . . 175 A HA . 6658 1 1896 . 1 1 175 175 ALA HB1 H 1 1.49 0.008 . 1 . . . . 175 A HB# . 6658 1 1897 . 1 1 175 175 ALA HB2 H 1 1.49 0.008 . 1 . . . . 175 A HB# . 6658 1 1898 . 1 1 175 175 ALA HB3 H 1 1.49 0.008 . 1 . . . . 175 A HB# . 6658 1 1899 . 1 1 175 175 ALA C C 13 179.651 0.019 . 1 . . . . 175 A C . 6658 1 1900 . 1 1 175 175 ALA CA C 13 55.055 0.067 . 1 . . . . 175 A CA . 6658 1 1901 . 1 1 175 175 ALA CB C 13 18.647 0.055 . 1 . . . . 175 A CB . 6658 1 1902 . 1 1 175 175 ALA N N 15 119.263 0.083 . 1 . . . . 175 A N . 6658 1 1903 . 1 1 176 176 ASP H H 1 8.217 0.003 . 1 . . . . 176 D HN . 6658 1 1904 . 1 1 176 176 ASP HA H 1 4.868 0.008 . 1 . . . . 176 D HA . 6658 1 1905 . 1 1 176 176 ASP HB2 H 1 2.612 0.004 . 2 . . . . 176 D HB2 . 6658 1 1906 . 1 1 176 176 ASP HB3 H 1 3.086 0.009 . 2 . . . . 176 D HB3 . 6658 1 1907 . 1 1 176 176 ASP C C 13 176.54 0.011 . 1 . . . . 176 D C . 6658 1 1908 . 1 1 176 176 ASP CA C 13 56.137 0.078 . 1 . . . . 176 D CA . 6658 1 1909 . 1 1 176 176 ASP CB C 13 42.023 0.051 . 1 . . . . 176 D CB . 6658 1 1910 . 1 1 176 176 ASP N N 15 117.623 0.063 . 1 . . . . 176 D N . 6658 1 1911 . 1 1 177 177 TYR H H 1 8.058 0.006 . 1 . . . . 177 Y HN . 6658 1 1912 . 1 1 177 177 TYR HA H 1 4.034 0.009 . 1 . . . . 177 Y HA . 6658 1 1913 . 1 1 177 177 TYR HB2 H 1 2.908 0.01 . 2 . . . . 177 Y HB2 . 6658 1 1914 . 1 1 177 177 TYR HB3 H 1 2.867 0.009 . 2 . . . . 177 Y HB3 . 6658 1 1915 . 1 1 177 177 TYR HD1 H 1 6.433 0.014 . 1 . . . . 177 Y HD# . 6658 1 1916 . 1 1 177 177 TYR HD2 H 1 6.433 0.014 . 1 . . . . 177 Y HD# . 6658 1 1917 . 1 1 177 177 TYR HE1 H 1 6.387 0.004 . 1 . . . . 177 Y HE# . 6658 1 1918 . 1 1 177 177 TYR HE2 H 1 6.387 0.004 . 1 . . . . 177 Y HE# . 6658 1 1919 . 1 1 177 177 TYR C C 13 176.427 0.015 . 1 . . . . 177 Y C . 6658 1 1920 . 1 1 177 177 TYR CA C 13 61.515 0.087 . 1 . . . . 177 Y CA . 6658 1 1921 . 1 1 177 177 TYR CB C 13 39.578 0.067 . 1 . . . . 177 Y CB . 6658 1 1922 . 1 1 177 177 TYR CD1 C 13 132.515 0.036 . 1 . . . . 177 Y CD# . 6658 1 1923 . 1 1 177 177 TYR CD2 C 13 132.515 0.036 . 1 . . . . 177 Y CD# . 6658 1 1924 . 1 1 177 177 TYR CE1 C 13 117.383 0.055 . 1 . . . . 177 Y CE . 6658 1 1925 . 1 1 177 177 TYR CE2 C 13 117.383 0.055 . 1 . . . . 177 Y CE . 6658 1 1926 . 1 1 177 177 TYR N N 15 122.827 0.046 . 1 . . . . 177 Y N . 6658 1 1927 . 1 1 178 178 GLU H H 1 8.143 0.004 . 1 . . . . 178 E HN . 6658 1 1928 . 1 1 178 178 GLU HA H 1 3.893 0.01 . 1 . . . . 178 E HA . 6658 1 1929 . 1 1 178 178 GLU HB3 H 1 2.038 0.011 . 2 . . . . 178 E HB3 . 6658 1 1930 . 1 1 178 178 GLU HG2 H 1 2.508 0.007 . 2 . . . . 178 E HG2 . 6658 1 1931 . 1 1 178 178 GLU HG3 H 1 2.313 0.003 . 2 . . . . 178 E HG3 . 6658 1 1932 . 1 1 178 178 GLU C C 13 177.883 0.023 . 1 . . . . 178 E C . 6658 1 1933 . 1 1 178 178 GLU CA C 13 58.168 0.087 . 1 . . . . 178 E CA . 6658 1 1934 . 1 1 178 178 GLU CB C 13 29.464 0.066 . 1 . . . . 178 E CB . 6658 1 1935 . 1 1 178 178 GLU CG C 13 36.809 0.046 . 1 . . . . 178 E CG . 6658 1 1936 . 1 1 178 178 GLU N N 15 117.341 0.073 . 1 . . . . 178 E N . 6658 1 1937 . 1 1 179 179 THR H H 1 7.605 0.003 . 1 . . . . 179 T HN . 6658 1 1938 . 1 1 179 179 THR HA H 1 4.118 0.008 . 1 . . . . 179 T HA . 6658 1 1939 . 1 1 179 179 THR HB H 1 4.212 0.005 . 1 . . . . 179 T HB . 6658 1 1940 . 1 1 179 179 THR HG21 H 1 1.223 0.003 . 1 . . . . 179 T HG2# . 6658 1 1941 . 1 1 179 179 THR HG22 H 1 1.223 0.003 . 1 . . . . 179 T HG2# . 6658 1 1942 . 1 1 179 179 THR HG23 H 1 1.223 0.003 . 1 . . . . 179 T HG2# . 6658 1 1943 . 1 1 179 179 THR C C 13 174.818 0.103 . 1 . . . . 179 T C . 6658 1 1944 . 1 1 179 179 THR CA C 13 63.442 0.091 . 1 . . . . 179 T CA . 6658 1 1945 . 1 1 179 179 THR CB C 13 69.243 0.079 . 1 . . . . 179 T CB . 6658 1 1946 . 1 1 179 179 THR CG2 C 13 21.807 0 . 1 . . . . 179 T CG2 . 6658 1 1947 . 1 1 179 179 THR N N 15 113.262 0.075 . 1 . . . . 179 T N . 6658 1 1948 . 1 1 180 180 ALA H H 1 7.728 0.003 . 1 . . . . 180 A HN . 6658 1 1949 . 1 1 180 180 ALA HA H 1 4.232 0.011 . 1 . . . . 180 A HA . 6658 1 1950 . 1 1 180 180 ALA HB1 H 1 1.331 0.008 . 1 . . . . 180 A HB# . 6658 1 1951 . 1 1 180 180 ALA HB2 H 1 1.331 0.008 . 1 . . . . 180 A HB# . 6658 1 1952 . 1 1 180 180 ALA HB3 H 1 1.331 0.008 . 1 . . . . 180 A HB# . 6658 1 1953 . 1 1 180 180 ALA C C 13 177.505 0.053 . 1 . . . . 180 A C . 6658 1 1954 . 1 1 180 180 ALA CA C 13 52.823 0.109 . 1 . . . . 180 A CA . 6658 1 1955 . 1 1 180 180 ALA CB C 13 19.181 0.07 . 1 . . . . 180 A CB . 6658 1 1956 . 1 1 180 180 ALA N N 15 124.574 0.064 . 1 . . . . 180 A N . 6658 1 1957 . 1 1 181 181 LYS H H 1 7.7 0.005 . 1 . . . . 181 K HN . 6658 1 1958 . 1 1 181 181 LYS HA H 1 4.152 0.008 . 1 . . . . 181 K HA . 6658 1 1959 . 1 1 181 181 LYS HB2 H 1 1.669 0.017 . 2 . . . . 181 K HB2 . 6658 1 1960 . 1 1 181 181 LYS HB3 H 1 1.602 0.013 . 2 . . . . 181 K HB3 . 6658 1 1961 . 1 1 181 181 LYS HD2 H 1 1.529 0.006 . 2 . . . . 181 K HD2 . 6658 1 1962 . 1 1 181 181 LYS HE2 H 1 2.887 0.008 . 2 . . . . 181 K HE2 . 6658 1 1963 . 1 1 181 181 LYS HG3 H 1 1.281 0.009 . 2 . . . . 181 K HG3 . 6658 1 1964 . 1 1 181 181 LYS C C 13 175.602 0.054 . 1 . . . . 181 K C . 6658 1 1965 . 1 1 181 181 LYS CA C 13 56.265 0.062 . 1 . . . . 181 K CA . 6658 1 1966 . 1 1 181 181 LYS CB C 13 32.508 0.095 . 1 . . . . 181 K CB . 6658 1 1967 . 1 1 181 181 LYS CD C 13 28.903 0.061 . 1 . . . . 181 K CD . 6658 1 1968 . 1 1 181 181 LYS CE C 13 42.034 0.088 . 1 . . . . 181 K CE . 6658 1 1969 . 1 1 181 181 LYS CG C 13 24.195 0.063 . 1 . . . . 181 K CG . 6658 1 1970 . 1 1 181 181 LYS N N 15 119.461 0.054 . 1 . . . . 181 K N . 6658 1 1971 . 1 1 182 182 GLN H H 1 7.678 0.004 . 1 . . . . 182 Q HN . 6658 1 1972 . 1 1 182 182 GLN HA H 1 4.107 0.006 . 1 . . . . 182 Q HA . 6658 1 1973 . 1 1 182 182 GLN HB2 H 1 2.104 0.006 . 2 . . . . 182 Q HB2 . 6658 1 1974 . 1 1 182 182 GLN HB3 H 1 1.925 0.007 . 2 . . . . 182 Q HB3 . 6658 1 1975 . 1 1 182 182 GLN HE21 H 1 7.402 0.004 . 2 . . . . 182 Q HE21 . 6658 1 1976 . 1 1 182 182 GLN HE22 H 1 6.718 0.004 . 2 . . . . 182 Q HE22 . 6658 1 1977 . 1 1 182 182 GLN HG3 H 1 2.299 0.006 . 2 . . . . 182 Q HG3 . 6658 1 1978 . 1 1 182 182 GLN C C 13 180.585 0 . 1 . . . . 182 Q C . 6658 1 1979 . 1 1 182 182 GLN CA C 13 57.454 0.051 . 1 . . . . 182 Q CA . 6658 1 1980 . 1 1 182 182 GLN CB C 13 30.231 0.06 . 1 . . . . 182 Q CB . 6658 1 1981 . 1 1 182 182 GLN CG C 13 34.231 0.115 . 1 . . . . 182 Q CG . 6658 1 1982 . 1 1 182 182 GLN N N 15 126.165 0.06 . 1 . . . . 182 Q N . 6658 1 1983 . 1 1 182 182 GLN NE2 N 15 112.041 0.021 . 1 . . . . 182 Q NE2 . 6658 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 800 6658 1 1 801 6658 1 stop_ save_