data_6055 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6055 _Entry.Title ; 1H, 13C, and 15N resonance assignment of the 23 kDa organomercurial lyase in its free and mercury-bound forms ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-12-19 _Entry.Accession_date 2003-12-19 _Entry.Last_release_date 2004-07-06 _Entry.Original_release_date 2004-07-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Paola 'Di Lello' . . . 6055 2 Gregory Benison . . . 6055 3 James Omichinski . . . 6055 4 Pascale Legault . . . 6055 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 6055 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 1064 6055 '13C chemical shifts' 670 6055 '15N chemical shifts' 178 6055 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2004-07-06 2003-12-19 original author . 6055 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6055 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15213467 _Citation.Full_citation . _Citation.Title ; Letter to the Editor: 1H, 15N, and 13C resonance assignment of the 23 kDa organomercurial lyase MerB in its free and mercury-bound forms ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 29 _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 457 _Citation.Page_last 458 _Citation.Year 2004 _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 Paola 'Di Lello' . . . 6055 1 2 Gregory Benison . C. . 6055 1 3 James Omichinski . G. . 6055 1 4 Pascale Legault . . . 6055 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_merB _Assembly.Sf_category assembly _Assembly.Sf_framecode system_merB _Assembly.Entry_ID 6055 _Assembly.ID 1 _Assembly.Name 'merB / Hg / DTT complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'other bound and free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 4.99.1.2 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6055 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 merB 1 $merB . . . native . . . . . 6055 1 2 'MERCURY (II) ION' 2 $HG . . . native . . . . . 6055 1 3 2,3-DIHYDROXY-1,4-DITHIOBUTANE 3 $DTT . . . native . . . . . 6055 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 corrdination single . 1 . 1 CYS 96 96 SG . 2 . 2 HG 1 1 HG . . . . . . . . . . 6055 1 2 corrdination single . 2 . 2 HG 1 1 HG . 3 . 3 DTT 1 1 S1 . . . . . . . . . . 6055 1 3 corrdination single . 2 . 2 HG 1 1 HG . 3 . 3 DTT 1 1 S4 . . . . . . . . . . 6055 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'merB / Hg / DTT complex' system 6055 1 merB abbreviation 6055 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'organomercurial lyase' 6055 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_merB _Entity.Sf_category entity _Entity.Sf_framecode merB _Entity.Entry_ID 6055 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Organomercurial Lyase' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKLAPYILELLTSVNRTNGT ADLLVPLLRELAKGRPVSRT TLAGILDWPAERVAAVLEQA TSTEYDKDGNIIGYGLTLRE TSYVFEIDDRRLYAWCALDT LIFPALIGRTARVSSHCAAT GAPVSLTVSPSEIQAVEPAG MAVSLVLPQEAADVRQSFCC HVHFFASVPTAEDWASKHQG LEGLAIVSVHEAFGLGQEFN RHLLQTMSSRTP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 212 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'other bound and free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; C159, C160, C117 are free C96, DTT S1, and DTT S4 are part of a trigonal HgS3 complex ; _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . SWISS-PROT Q91UN2 . 'Alkylmercury lyase (Organomercurial lyase)' . . . . . 100.00 212 99.53 99.53 7.75e-120 . . . . 6055 1 . . SWISS-PROT P77072 . 'Alkylmercury lyase (Organomercurial lyase)' . . . . . 100.00 212 100.00 100.00 1.51e-120 . . . . 6055 1 . . SWISS-PROT P62225 . 'Alkylmercury lyase (Organomercurial lyase)' . . . . . 100.00 212 99.53 99.53 7.75e-120 . . . . 6055 1 . . SWISS-PROT P08664 . 'Alkylmercury lyase (Organomercurial lyase)' . . . . . 100.00 212 99.53 99.53 7.75e-120 . . . . 6055 1 . . REF YP_758686 . 'alkylmercury lyase [Pseudomonas aeruginosa]' . . . . . 100.00 212 99.53 99.53 7.75e-120 . . . . 6055 1 . . REF YP_001102036 . 'alkylmercury lyase [Salmonella enterica subsp. enterica serovar Newport str. SL254]' . . . . . 100.00 212 99.53 99.53 7.75e-120 . . . . 6055 1 . . REF NP_361074 . 'alkylmercury lyase [Plasmid pSB102]' . . . . . 100.00 212 99.53 99.53 7.75e-120 . . . . 6055 1 . . GenBank ABO41205 . 'alkylmercury lyase MerB [Salmonella enterica subsp. enterica serovar Newport str. SL254]' . . . . . 100.00 212 99.53 99.53 7.75e-120 . . . . 6055 1 . . GenBank AAR91470 . 'MerB [Klebsiella pneumoniae]' . . . . . 100.00 212 99.53 99.53 7.75e-120 . . . . 6055 1 . . GenBank AAD46510 . 'organomercurial lyase [Escherichia coli]' . . . . . 100.00 212 98.58 99.06 2.60e-118 . . . . 6055 1 . . GenBank AAB49639 . 'MerB [Escherichia coli]' . . . . . 100.00 212 100.00 100.00 1.51e-120 . . . . 6055 1 . . GenBank AAA88369 . 'organomercurial lyase' . . . . . 100.00 212 99.53 99.53 7.75e-120 . . . . 6055 1 . . EMBL CAK12695 . 'MerB protein [Pseudomonas aeruginosa]' . . . . . 100.00 212 99.53 99.53 7.75e-120 . . . . 6055 1 . . EMBL CAC79205 . 'MerB protein [Plasmid pSB102]' . . . . . 100.00 212 99.53 99.53 7.75e-120 . . . . 6055 1 . . DBJ BAA36432 . 'MerB2 [Pseudomonas sp. K-62]' . . . . . 100.00 212 99.06 99.06 2.54e-119 . . . . 6055 1 . . PDB 1S6L . 'Solution Structure Of Merb, The Organomercurial Lyase Involved In The Bacterial Mercury Resistance System' . . . . . 100.00 212 100.00 100.00 1.51e-120 . . . . 6055 1 . . BMRB 6047 . 'Organomercurial Lyase' . . . . . 100.00 212 100.00 100.00 1.51e-120 . . . . 6055 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Organomercurial Lyase' common 6055 1 merB abbreviation 6055 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 . MET . 6055 1 2 . LYS . 6055 1 3 . LEU . 6055 1 4 . ALA . 6055 1 5 . PRO . 6055 1 6 . TYR . 6055 1 7 . ILE . 6055 1 8 . LEU . 6055 1 9 . GLU . 6055 1 10 . LEU . 6055 1 11 . LEU . 6055 1 12 . THR . 6055 1 13 . SER . 6055 1 14 . VAL . 6055 1 15 . ASN . 6055 1 16 . ARG . 6055 1 17 . THR . 6055 1 18 . ASN . 6055 1 19 . GLY . 6055 1 20 . THR . 6055 1 21 . ALA . 6055 1 22 . ASP . 6055 1 23 . LEU . 6055 1 24 . LEU . 6055 1 25 . VAL . 6055 1 26 . PRO . 6055 1 27 . LEU . 6055 1 28 . LEU . 6055 1 29 . ARG . 6055 1 30 . GLU . 6055 1 31 . LEU . 6055 1 32 . ALA . 6055 1 33 . LYS . 6055 1 34 . GLY . 6055 1 35 . ARG . 6055 1 36 . PRO . 6055 1 37 . VAL . 6055 1 38 . SER . 6055 1 39 . ARG . 6055 1 40 . THR . 6055 1 41 . THR . 6055 1 42 . LEU . 6055 1 43 . ALA . 6055 1 44 . GLY . 6055 1 45 . ILE . 6055 1 46 . LEU . 6055 1 47 . ASP . 6055 1 48 . TRP . 6055 1 49 . PRO . 6055 1 50 . ALA . 6055 1 51 . GLU . 6055 1 52 . ARG . 6055 1 53 . VAL . 6055 1 54 . ALA . 6055 1 55 . ALA . 6055 1 56 . VAL . 6055 1 57 . LEU . 6055 1 58 . GLU . 6055 1 59 . GLN . 6055 1 60 . ALA . 6055 1 61 . THR . 6055 1 62 . SER . 6055 1 63 . THR . 6055 1 64 . GLU . 6055 1 65 . TYR . 6055 1 66 . ASP . 6055 1 67 . LYS . 6055 1 68 . ASP . 6055 1 69 . GLY . 6055 1 70 . ASN . 6055 1 71 . ILE . 6055 1 72 . ILE . 6055 1 73 . GLY . 6055 1 74 . TYR . 6055 1 75 . GLY . 6055 1 76 . LEU . 6055 1 77 . THR . 6055 1 78 . LEU . 6055 1 79 . ARG . 6055 1 80 . GLU . 6055 1 81 . THR . 6055 1 82 . SER . 6055 1 83 . TYR . 6055 1 84 . VAL . 6055 1 85 . PHE . 6055 1 86 . GLU . 6055 1 87 . ILE . 6055 1 88 . ASP . 6055 1 89 . ASP . 6055 1 90 . ARG . 6055 1 91 . ARG . 6055 1 92 . LEU . 6055 1 93 . TYR . 6055 1 94 . ALA . 6055 1 95 . TRP . 6055 1 96 . CYS . 6055 1 97 . ALA . 6055 1 98 . LEU . 6055 1 99 . ASP . 6055 1 100 . THR . 6055 1 101 . LEU . 6055 1 102 . ILE . 6055 1 103 . PHE . 6055 1 104 . PRO . 6055 1 105 . ALA . 6055 1 106 . LEU . 6055 1 107 . ILE . 6055 1 108 . GLY . 6055 1 109 . ARG . 6055 1 110 . THR . 6055 1 111 . ALA . 6055 1 112 . ARG . 6055 1 113 . VAL . 6055 1 114 . SER . 6055 1 115 . SER . 6055 1 116 . HIS . 6055 1 117 . CYS . 6055 1 118 . ALA . 6055 1 119 . ALA . 6055 1 120 . THR . 6055 1 121 . GLY . 6055 1 122 . ALA . 6055 1 123 . PRO . 6055 1 124 . VAL . 6055 1 125 . SER . 6055 1 126 . LEU . 6055 1 127 . THR . 6055 1 128 . VAL . 6055 1 129 . SER . 6055 1 130 . PRO . 6055 1 131 . SER . 6055 1 132 . GLU . 6055 1 133 . ILE . 6055 1 134 . GLN . 6055 1 135 . ALA . 6055 1 136 . VAL . 6055 1 137 . GLU . 6055 1 138 . PRO . 6055 1 139 . ALA . 6055 1 140 . GLY . 6055 1 141 . MET . 6055 1 142 . ALA . 6055 1 143 . VAL . 6055 1 144 . SER . 6055 1 145 . LEU . 6055 1 146 . VAL . 6055 1 147 . LEU . 6055 1 148 . PRO . 6055 1 149 . GLN . 6055 1 150 . GLU . 6055 1 151 . ALA . 6055 1 152 . ALA . 6055 1 153 . ASP . 6055 1 154 . VAL . 6055 1 155 . ARG . 6055 1 156 . GLN . 6055 1 157 . SER . 6055 1 158 . PHE . 6055 1 159 . CYS . 6055 1 160 . CYS . 6055 1 161 . HIS . 6055 1 162 . VAL . 6055 1 163 . HIS . 6055 1 164 . PHE . 6055 1 165 . PHE . 6055 1 166 . ALA . 6055 1 167 . SER . 6055 1 168 . VAL . 6055 1 169 . PRO . 6055 1 170 . THR . 6055 1 171 . ALA . 6055 1 172 . GLU . 6055 1 173 . ASP . 6055 1 174 . TRP . 6055 1 175 . ALA . 6055 1 176 . SER . 6055 1 177 . LYS . 6055 1 178 . HIS . 6055 1 179 . GLN . 6055 1 180 . GLY . 6055 1 181 . LEU . 6055 1 182 . GLU . 6055 1 183 . GLY . 6055 1 184 . LEU . 6055 1 185 . ALA . 6055 1 186 . ILE . 6055 1 187 . VAL . 6055 1 188 . SER . 6055 1 189 . VAL . 6055 1 190 . HIS . 6055 1 191 . GLU . 6055 1 192 . ALA . 6055 1 193 . PHE . 6055 1 194 . GLY . 6055 1 195 . LEU . 6055 1 196 . GLY . 6055 1 197 . GLN . 6055 1 198 . GLU . 6055 1 199 . PHE . 6055 1 200 . ASN . 6055 1 201 . ARG . 6055 1 202 . HIS . 6055 1 203 . LEU . 6055 1 204 . LEU . 6055 1 205 . GLN . 6055 1 206 . THR . 6055 1 207 . MET . 6055 1 208 . SER . 6055 1 209 . SER . 6055 1 210 . ARG . 6055 1 211 . THR . 6055 1 212 . PRO . 6055 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 6055 1 . LYS 2 2 6055 1 . LEU 3 3 6055 1 . ALA 4 4 6055 1 . PRO 5 5 6055 1 . TYR 6 6 6055 1 . ILE 7 7 6055 1 . LEU 8 8 6055 1 . GLU 9 9 6055 1 . LEU 10 10 6055 1 . LEU 11 11 6055 1 . THR 12 12 6055 1 . SER 13 13 6055 1 . VAL 14 14 6055 1 . ASN 15 15 6055 1 . ARG 16 16 6055 1 . THR 17 17 6055 1 . ASN 18 18 6055 1 . GLY 19 19 6055 1 . THR 20 20 6055 1 . ALA 21 21 6055 1 . ASP 22 22 6055 1 . LEU 23 23 6055 1 . LEU 24 24 6055 1 . VAL 25 25 6055 1 . PRO 26 26 6055 1 . LEU 27 27 6055 1 . LEU 28 28 6055 1 . ARG 29 29 6055 1 . GLU 30 30 6055 1 . LEU 31 31 6055 1 . ALA 32 32 6055 1 . LYS 33 33 6055 1 . GLY 34 34 6055 1 . ARG 35 35 6055 1 . PRO 36 36 6055 1 . VAL 37 37 6055 1 . SER 38 38 6055 1 . ARG 39 39 6055 1 . THR 40 40 6055 1 . THR 41 41 6055 1 . LEU 42 42 6055 1 . ALA 43 43 6055 1 . GLY 44 44 6055 1 . ILE 45 45 6055 1 . LEU 46 46 6055 1 . ASP 47 47 6055 1 . TRP 48 48 6055 1 . PRO 49 49 6055 1 . ALA 50 50 6055 1 . GLU 51 51 6055 1 . ARG 52 52 6055 1 . VAL 53 53 6055 1 . ALA 54 54 6055 1 . ALA 55 55 6055 1 . VAL 56 56 6055 1 . LEU 57 57 6055 1 . GLU 58 58 6055 1 . GLN 59 59 6055 1 . ALA 60 60 6055 1 . THR 61 61 6055 1 . SER 62 62 6055 1 . THR 63 63 6055 1 . GLU 64 64 6055 1 . TYR 65 65 6055 1 . ASP 66 66 6055 1 . LYS 67 67 6055 1 . ASP 68 68 6055 1 . GLY 69 69 6055 1 . ASN 70 70 6055 1 . ILE 71 71 6055 1 . ILE 72 72 6055 1 . GLY 73 73 6055 1 . TYR 74 74 6055 1 . GLY 75 75 6055 1 . LEU 76 76 6055 1 . THR 77 77 6055 1 . LEU 78 78 6055 1 . ARG 79 79 6055 1 . GLU 80 80 6055 1 . THR 81 81 6055 1 . SER 82 82 6055 1 . TYR 83 83 6055 1 . VAL 84 84 6055 1 . PHE 85 85 6055 1 . GLU 86 86 6055 1 . ILE 87 87 6055 1 . ASP 88 88 6055 1 . ASP 89 89 6055 1 . ARG 90 90 6055 1 . ARG 91 91 6055 1 . LEU 92 92 6055 1 . TYR 93 93 6055 1 . ALA 94 94 6055 1 . TRP 95 95 6055 1 . CYS 96 96 6055 1 . ALA 97 97 6055 1 . LEU 98 98 6055 1 . ASP 99 99 6055 1 . THR 100 100 6055 1 . LEU 101 101 6055 1 . ILE 102 102 6055 1 . PHE 103 103 6055 1 . PRO 104 104 6055 1 . ALA 105 105 6055 1 . LEU 106 106 6055 1 . ILE 107 107 6055 1 . GLY 108 108 6055 1 . ARG 109 109 6055 1 . THR 110 110 6055 1 . ALA 111 111 6055 1 . ARG 112 112 6055 1 . VAL 113 113 6055 1 . SER 114 114 6055 1 . SER 115 115 6055 1 . HIS 116 116 6055 1 . CYS 117 117 6055 1 . ALA 118 118 6055 1 . ALA 119 119 6055 1 . THR 120 120 6055 1 . GLY 121 121 6055 1 . ALA 122 122 6055 1 . PRO 123 123 6055 1 . VAL 124 124 6055 1 . SER 125 125 6055 1 . LEU 126 126 6055 1 . THR 127 127 6055 1 . VAL 128 128 6055 1 . SER 129 129 6055 1 . PRO 130 130 6055 1 . SER 131 131 6055 1 . GLU 132 132 6055 1 . ILE 133 133 6055 1 . GLN 134 134 6055 1 . ALA 135 135 6055 1 . VAL 136 136 6055 1 . GLU 137 137 6055 1 . PRO 138 138 6055 1 . ALA 139 139 6055 1 . GLY 140 140 6055 1 . MET 141 141 6055 1 . ALA 142 142 6055 1 . VAL 143 143 6055 1 . SER 144 144 6055 1 . LEU 145 145 6055 1 . VAL 146 146 6055 1 . LEU 147 147 6055 1 . PRO 148 148 6055 1 . GLN 149 149 6055 1 . GLU 150 150 6055 1 . ALA 151 151 6055 1 . ALA 152 152 6055 1 . ASP 153 153 6055 1 . VAL 154 154 6055 1 . ARG 155 155 6055 1 . GLN 156 156 6055 1 . SER 157 157 6055 1 . PHE 158 158 6055 1 . CYS 159 159 6055 1 . CYS 160 160 6055 1 . HIS 161 161 6055 1 . VAL 162 162 6055 1 . HIS 163 163 6055 1 . PHE 164 164 6055 1 . PHE 165 165 6055 1 . ALA 166 166 6055 1 . SER 167 167 6055 1 . VAL 168 168 6055 1 . PRO 169 169 6055 1 . THR 170 170 6055 1 . ALA 171 171 6055 1 . GLU 172 172 6055 1 . ASP 173 173 6055 1 . TRP 174 174 6055 1 . ALA 175 175 6055 1 . SER 176 176 6055 1 . LYS 177 177 6055 1 . HIS 178 178 6055 1 . GLN 179 179 6055 1 . GLY 180 180 6055 1 . LEU 181 181 6055 1 . GLU 182 182 6055 1 . GLY 183 183 6055 1 . LEU 184 184 6055 1 . ALA 185 185 6055 1 . ILE 186 186 6055 1 . VAL 187 187 6055 1 . SER 188 188 6055 1 . VAL 189 189 6055 1 . HIS 190 190 6055 1 . GLU 191 191 6055 1 . ALA 192 192 6055 1 . PHE 193 193 6055 1 . GLY 194 194 6055 1 . LEU 195 195 6055 1 . GLY 196 196 6055 1 . GLN 197 197 6055 1 . GLU 198 198 6055 1 . PHE 199 199 6055 1 . ASN 200 200 6055 1 . ARG 201 201 6055 1 . HIS 202 202 6055 1 . LEU 203 203 6055 1 . LEU 204 204 6055 1 . GLN 205 205 6055 1 . THR 206 206 6055 1 . MET 207 207 6055 1 . SER 208 208 6055 1 . SER 209 209 6055 1 . ARG 210 210 6055 1 . THR 211 211 6055 1 . PRO 212 212 6055 1 stop_ save_ save_HG _Entity.Sf_category entity _Entity.Sf_framecode HG _Entity.Entry_ID 6055 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HG _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 HG _Entity.Nonpolymer_comp_label $chem_comp_HG _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 . HG . 6055 2 stop_ save_ save_DTT _Entity.Sf_category entity _Entity.Sf_framecode DTT _Entity.Entry_ID 6055 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name 2,3-DIHYDROXY-1,4-DITHIOBUTANE _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 . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID DTT _Entity.Nonpolymer_comp_label $chem_comp_DTT _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 2,3-DIHYDROXY-1,4-DITHIOBUTANE common 6055 3 DTT abbreviation 6055 3 1,4-DITHIOTHREITOL synonym 6055 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DTT . 6055 3 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 . DTT 1 1 6055 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6055 _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 $merB . 562 organism . 'Escherichia coli' 'Escherichia coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . R831b . . . . . . 6055 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 6055 _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 $merB . 'recombinant technology' . 'E. coli' . . . . BL21(DE3) . . . . . . . . . . . . . . . Pet21b . . . . . . 6055 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HG _Chem_comp.Entry_ID 6055 _Chem_comp.ID HG _Chem_comp.Provenance . _Chem_comp.Name 'MERCURY (II) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HG _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 HG _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 Hg _Chem_comp.Formula_weight 200.590 _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 PDBE _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 Thu Jun 16 16:13:25 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 [Hg+2] SMILES ACDLabs 10.04 6055 HG [Hg++] SMILES_CANONICAL CACTVS 3.341 6055 HG [Hg++] SMILES CACTVS 3.341 6055 HG [Hg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6055 HG [Hg+2] SMILES 'OpenEye OEToolkits' 1.5.0 6055 HG InChI=1S/Hg/q+2 InChI InChI 1.03 6055 HG BQPIGGFYSBELGY-UHFFFAOYSA-N InChIKey InChI 1.03 6055 HG 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 mercury 'SYSTEMATIC NAME' ACDLabs 10.04 6055 HG 'mercury(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6055 HG 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 HG . HG . . HG . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6055 HG stop_ save_ save_chem_comp_DTT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DTT _Chem_comp.Entry_ID 6055 _Chem_comp.ID DTT _Chem_comp.Provenance PDB _Chem_comp.Name 2,3-DIHYDROXY-1,4-DITHIOBUTANE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code DTT _Chem_comp.PDB_code DTT _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DTT _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1 _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 1,4-DITHIOTHREITOL _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 O2 S2' _Chem_comp.Formula_weight 154.251 _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 1DK8 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1 InChI InChI 1.03 6055 DTT VHJLVAABSRFDPM-IMJSIDKUSA-N InChIKey InChI 1.03 6055 DTT SCC(O)C(O)CS SMILES ACDLabs 10.04 6055 DTT O[CH](CS)[CH](O)CS SMILES CACTVS 3.341 6055 DTT C(C(C(CS)O)O)S SMILES 'OpenEye OEToolkits' 1.5.0 6055 DTT O[C@@H](CS)[C@@H](O)CS SMILES_CANONICAL CACTVS 3.341 6055 DTT C([C@@H]([C@H](CS)O)O)S SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6055 DTT 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 (2R,3R)-1,4-disulfanylbutane-2,3-diol 'SYSTEMATIC NAME' ACDLabs 10.04 6055 DTT (2R,3R)-1,4-bis-sulfanylbutane-2,3-diol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6055 DTT 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 2.114 . 21.652 . 24.350 . 0.740 -0.255 -1.777 2 . 6055 DTT C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 1.317 . 22.899 . 24.012 . -0.334 -0.255 -0.688 3 . 6055 DTT C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . 0.313 . 22.713 . 22.814 . 0.334 -0.255 0.688 5 . 6055 DTT C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 0.740 . 23.463 . 21.538 . -0.740 -0.256 1.777 7 . 6055 DTT H11 H11 H11 1H1 . H . . N 0 . . . 1 no no . . . . 2.381 . 21.115 . 23.409 . 1.360 0.635 -1.675 10 . 6055 DTT H12 H12 H12 2H1 . H . . N 0 . . . 1 no no . . . . 1.444 . 20.902 . 24.832 . 1.361 -1.144 -1.675 11 . 6055 DTT H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 2.017 . 23.707 . 23.697 . -0.954 -1.146 -0.790 12 . 6055 DTT H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 0.255 . 21.620 . 22.600 . 0.955 -1.145 0.790 14 . 6055 DTT H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . -0.048 . 23.314 . 20.764 . -1.361 0.633 1.675 16 . 6055 DTT H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . 0.661 . 24.558 . 21.732 . -1.360 -1.146 1.675 17 . 6055 DTT HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 0.071 . 23.964 . 24.970 . -0.562 1.673 -0.725 13 . 6055 DTT HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . -1.527 . 23.219 . 22.478 . 0.560 1.674 0.725 15 . 6055 DTT HS1 HS1 HS1 HS1 . H . . N 0 . . . 1 no no . . . . 4.111 . 21.094 . 25.582 . 1.036 -0.255 -4.197 9 . 6055 DTT HS2 HS2 HS2 HS2 . H . . N 0 . . . 1 no no . . . . 2.658 . 23.588 . 19.970 . -1.036 -0.256 4.197 18 . 6055 DTT O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 0.570 . 23.184 . 25.182 . -1.148 0.910 -0.822 4 . 6055 DTT O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -0.922 . 23.332 . 23.201 . 1.147 0.911 0.822 6 . 6055 DTT S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 3.613 . 21.875 . 25.371 . -0.052 -0.255 -3.408 1 . 6055 DTT S4 S4 S4 S4 . S . . N 0 . . . 1 no no . . . . 2.395 . 23.126 . 20.757 . 0.052 -0.255 3.408 8 . 6055 DTT stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING S1 C1 no N 1 . 6055 DTT 2 . SING S1 HS1 no N 2 . 6055 DTT 3 . SING C1 C2 no N 3 . 6055 DTT 4 . SING C1 H11 no N 4 . 6055 DTT 5 . SING C1 H12 no N 5 . 6055 DTT 6 . SING C2 O2 no N 6 . 6055 DTT 7 . SING C2 C3 no N 7 . 6055 DTT 8 . SING C2 H2 no N 8 . 6055 DTT 9 . SING O2 HO2 no N 9 . 6055 DTT 10 . SING C3 O3 no N 10 . 6055 DTT 11 . SING C3 C4 no N 11 . 6055 DTT 12 . SING C3 H3 no N 12 . 6055 DTT 13 . SING O3 HO3 no N 13 . 6055 DTT 14 . SING C4 S4 no N 14 . 6055 DTT 15 . SING C4 H41 no N 15 . 6055 DTT 16 . SING C4 H42 no N 16 . 6055 DTT 17 . SING S4 HS2 no N 17 . 6055 DTT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6055 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C, 15N double labeled sample in H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Organomercurial Lyase' '[U-98% 15N; U-98% 13C]' . . 1 $merB . . 1.2 . . mM . . . . 6055 1 2 'sodium phosphate' . . . . . . . 10 . . mM . . . . 6055 1 3 'sodium chloride' . . . . . . . 10 . . mM . . . . 6055 1 4 DTT . . . . . . . 7.5 . . mM . . . . 6055 1 5 EDTA . . . . . . . 1 . . mM . . . . 6055 1 6 H2O . . . . . . . 90 . . % . . . . 6055 1 7 D2O . . . . . . . 10 . . % . . . . 6055 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6055 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N, 13C double-labeled sample in D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Organomercurial Lyase' '[U-98% 15N; U-98% 13C]' . . 1 $merB . . 1.2 . . mM . . . . 6055 2 2 'sodium phosphate' . . . . . . . 10 . . mM . . . . 6055 2 3 'sodium chloride' . . . . . . . 10 . . mM . . . . 6055 2 4 DTT . . . . . . . 7.5 . . mM . . . . 6055 2 5 EDTA . . . . . . . 1 . . mM . . . . 6055 2 6 D2O . . . . . . . 99.9 . . % . . . . 6055 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6055 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N, 13C, partially deuterated sample' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Organomercurial Lyase' '[U-98% 15N; U-98% 13C; U-70% 2H]' . . 1 $merB . . 1.2 . . mM . . . . 6055 3 2 'sodium phosphate' . . . . . . . 10 . . mM . . . . 6055 3 3 'sodium chloride' . . . . . . . 10 . . mM . . . . 6055 3 4 DTT . . . . . . . 7.5 . . mM . . . . 6055 3 5 EDTA . . . . . . . 1 . . mM . . . . 6055 3 6 H2O . . . . . . . 90 . . % . . . . 6055 3 7 D2O . . . . . . . 10 . . % . . . . 6055 3 stop_ save_ ####################### # Sample conditions # ####################### save_h2o _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode h2o _Sample_condition_list.Entry_ID 6055 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.5 0.05 na 6055 1 temperature 300 0.5 K 6055 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6055 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6055 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 6055 _Software.ID 2 _Software.Name NMRView _Software.Version 5.0.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignment' 6055 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6055 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6055 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6055 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 600 . . . 6055 1 2 NMR_spectrometer_2 Varian INOVA . 800 . . . 6055 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 6055 _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 '1H-15N HSQC' . . . . . . . . . . . . . . . . 1 $h2o . . . . . . . . . . . . . . . . . . . . . 6055 1 2 HNCACB . . . . . . . . . . . . . . . . 1 $h2o . . . . . . . . . . . . . . . . . . . . . 6055 1 3 (HB)CBCA(CO)NNH . . . . . . . . . . . . . . . . 1 $h2o . . . . . . . . . . . . . . . . . . . . . 6055 1 4 HNCO . . . . . . . . . . . . . . . . 1 $h2o . . . . . . . . . . . . . . . . . . . . . 6055 1 5 HCCH-COSY . . . . . . . . . . . . . . . . 1 $h2o . . . . . . . . . . . . . . . . . . . . . 6055 1 6 HCCH-TOCSY . . . . . . . . . . . . . . . . 1 $h2o . . . . . . . . . . . . . . . . . . . . . 6055 1 7 CT-HNCA . . . . . . . . . . . . . . . . 1 $h2o . . . . . . . . . . . . . . . . . . . . . 6055 1 8 CT-HN(CO)CA . . . . . . . . . . . . . . . . 1 $h2o . . . . . . . . . . . . . . . . . . . . . 6055 1 9 C(CC)TOCSY-NNH . . . . . . . . . . . . . . . . 1 $h2o . . . . . . . . . . . . . . . . . . . . . 6055 1 10 H(CC-CO)NH-TOCSY . . . . . . . . . . . . . . . . 1 $h2o . . . . . . . . . . . . . . . . . . . . . 6055 1 11 '13C-filtered 1D WATERGATE' . . . . . . . . . . . . . . . . 1 $h2o . . . . . . . . . . . . . . . . . . . . . 6055 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6055 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6055 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6055 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name (HB)CBCA(CO)NNH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6055 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6055 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HCCH-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6055 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6055 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name CT-HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6055 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name CT-HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 6055 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name C(CC)TOCSY-NNH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 6055 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name H(CC-CO)NH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 6055 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '13C-filtered 1D WATERGATE' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6055 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 6055 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6055 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6055 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6055 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $h2o _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '1H-15N HSQC' . . . 6055 1 2 HNCACB . . . 6055 1 3 (HB)CBCA(CO)NNH . . . 6055 1 4 HNCO . . . 6055 1 5 HCCH-COSY . . . 6055 1 6 HCCH-TOCSY . . . 6055 1 7 CT-HNCA . . . 6055 1 8 CT-HN(CO)CA . . . 6055 1 9 C(CC)TOCSY-NNH . . . 6055 1 10 H(CC-CO)NH-TOCSY . . . 6055 1 11 '13C-filtered 1D WATERGATE' . . . 6055 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 26 26 PRO HA H 1 4.08 0.014 . 1 . . . . . . . . 6055 1 2 . 1 1 26 26 PRO HB2 H 1 1.40 0.014 . 2 . . . . . . . . 6055 1 3 . 1 1 26 26 PRO HB3 H 1 2.12 0.014 . 2 . . . . . . . . 6055 1 4 . 1 1 26 26 PRO HG2 H 1 1.39 0.014 . 2 . . . . . . . . 6055 1 5 . 1 1 26 26 PRO HG3 H 1 1.76 0.014 . 2 . . . . . . . . 6055 1 6 . 1 1 26 26 PRO HD2 H 1 3.88 0.014 . 1 . . . . . . . . 6055 1 7 . 1 1 26 26 PRO HD3 H 1 3.88 0.014 . 1 . . . . . . . . 6055 1 8 . 1 1 26 26 PRO C C 13 179.30 0.14 . 1 . . . . . . . . 6055 1 9 . 1 1 26 26 PRO CA C 13 65.78 0.14 . 1 . . . . . . . . 6055 1 10 . 1 1 26 26 PRO CB C 13 31.27 0.14 . 1 . . . . . . . . 6055 1 11 . 1 1 27 27 LEU H H 1 7.81 0.014 . 1 . . . . . . . . 6055 1 12 . 1 1 27 27 LEU HA H 1 3.91 0.014 . 1 . . . . . . . . 6055 1 13 . 1 1 27 27 LEU C C 13 177.93 0.14 . 1 . . . . . . . . 6055 1 14 . 1 1 27 27 LEU CA C 13 58.61 0.14 . 1 . . . . . . . . 6055 1 15 . 1 1 27 27 LEU CB C 13 41.12 0.14 . 1 . . . . . . . . 6055 1 16 . 1 1 27 27 LEU N N 15 117.27 0.26 . 1 . . . . . . . . 6055 1 17 . 1 1 28 28 LEU H H 1 8.73 0.014 . 1 . . . . . . . . 6055 1 18 . 1 1 28 28 LEU HA H 1 3.70 0.014 . 1 . . . . . . . . 6055 1 19 . 1 1 28 28 LEU HB2 H 1 1.83 0.014 . 1 . . . . . . . . 6055 1 20 . 1 1 28 28 LEU HB3 H 1 1.83 0.014 . 1 . . . . . . . . 6055 1 21 . 1 1 28 28 LEU HG H 1 1.74 0.014 . 1 . . . . . . . . 6055 1 22 . 1 1 28 28 LEU HD11 H 1 0.42 0.014 . 2 . . . . . . . . 6055 1 23 . 1 1 28 28 LEU HD12 H 1 0.42 0.014 . 2 . . . . . . . . 6055 1 24 . 1 1 28 28 LEU HD13 H 1 0.42 0.014 . 2 . . . . . . . . 6055 1 25 . 1 1 28 28 LEU HD21 H 1 0.26 0.014 . 2 . . . . . . . . 6055 1 26 . 1 1 28 28 LEU HD22 H 1 0.26 0.014 . 2 . . . . . . . . 6055 1 27 . 1 1 28 28 LEU HD23 H 1 0.26 0.014 . 2 . . . . . . . . 6055 1 28 . 1 1 28 28 LEU C C 13 178.83 0.14 . 1 . . . . . . . . 6055 1 29 . 1 1 28 28 LEU CA C 13 58.36 0.14 . 1 . . . . . . . . 6055 1 30 . 1 1 28 28 LEU CB C 13 42.24 0.14 . 1 . . . . . . . . 6055 1 31 . 1 1 28 28 LEU CG C 13 26.26 0.14 . 1 . . . . . . . . 6055 1 32 . 1 1 28 28 LEU CD1 C 13 27.27 0.14 . 2 . . . . . . . . 6055 1 33 . 1 1 28 28 LEU CD2 C 13 23.01 0.14 . 2 . . . . . . . . 6055 1 34 . 1 1 28 28 LEU N N 15 120.39 0.26 . 1 . . . . . . . . 6055 1 35 . 1 1 29 29 ARG H H 1 7.82 0.014 . 1 . . . . . . . . 6055 1 36 . 1 1 29 29 ARG HA H 1 3.66 0.014 . 1 . . . . . . . . 6055 1 37 . 1 1 29 29 ARG HB2 H 1 1.87 0.014 . 2 . . . . . . . . 6055 1 38 . 1 1 29 29 ARG HB3 H 1 1.85 0.014 . 2 . . . . . . . . 6055 1 39 . 1 1 29 29 ARG HG2 H 1 1.65 0.014 . 2 . . . . . . . . 6055 1 40 . 1 1 29 29 ARG HG3 H 1 1.38 0.014 . 2 . . . . . . . . 6055 1 41 . 1 1 29 29 ARG HD2 H 1 3.12 0.014 . 1 . . . . . . . . 6055 1 42 . 1 1 29 29 ARG HD3 H 1 3.12 0.014 . 1 . . . . . . . . 6055 1 43 . 1 1 29 29 ARG C C 13 178.25 0.14 . 1 . . . . . . . . 6055 1 44 . 1 1 29 29 ARG CA C 13 59.91 0.14 . 1 . . . . . . . . 6055 1 45 . 1 1 29 29 ARG CB C 13 30.04 0.14 . 1 . . . . . . . . 6055 1 46 . 1 1 29 29 ARG CG C 13 27.59 0.14 . 1 . . . . . . . . 6055 1 47 . 1 1 29 29 ARG N N 15 114.94 0.26 . 1 . . . . . . . . 6055 1 48 . 1 1 30 30 GLU H H 1 7.92 0.014 . 1 . . . . . . . . 6055 1 49 . 1 1 30 30 GLU HA H 1 4.51 0.014 . 1 . . . . . . . . 6055 1 50 . 1 1 30 30 GLU HB2 H 1 2.17 0.014 . 2 . . . . . . . . 6055 1 51 . 1 1 30 30 GLU HB3 H 1 2.02 0.014 . 2 . . . . . . . . 6055 1 52 . 1 1 30 30 GLU C C 13 181.11 0.14 . 1 . . . . . . . . 6055 1 53 . 1 1 30 30 GLU CA C 13 58.36 0.14 . 1 . . . . . . . . 6055 1 54 . 1 1 30 30 GLU CB C 13 29.92 0.14 . 1 . . . . . . . . 6055 1 55 . 1 1 30 30 GLU CG C 13 36.03 0.14 . 1 . . . . . . . . 6055 1 56 . 1 1 30 30 GLU N N 15 118.80 0.26 . 1 . . . . . . . . 6055 1 57 . 1 1 31 31 LEU H H 1 9.19 0.014 . 1 . . . . . . . . 6055 1 58 . 1 1 31 31 LEU HA H 1 3.88 0.014 . 1 . . . . . . . . 6055 1 59 . 1 1 31 31 LEU HB2 H 1 1.72 0.014 . 2 . . . . . . . . 6055 1 60 . 1 1 31 31 LEU HB3 H 1 1.00 0.014 . 2 . . . . . . . . 6055 1 61 . 1 1 31 31 LEU HG H 1 1.48 0.014 . 1 . . . . . . . . 6055 1 62 . 1 1 31 31 LEU HD11 H 1 0.66 0.014 . 2 . . . . . . . . 6055 1 63 . 1 1 31 31 LEU HD12 H 1 0.66 0.014 . 2 . . . . . . . . 6055 1 64 . 1 1 31 31 LEU HD13 H 1 0.66 0.014 . 2 . . . . . . . . 6055 1 65 . 1 1 31 31 LEU C C 13 178.49 0.14 . 1 . . . . . . . . 6055 1 66 . 1 1 31 31 LEU CA C 13 58.35 0.14 . 1 . . . . . . . . 6055 1 67 . 1 1 31 31 LEU CB C 13 42.42 0.14 . 1 . . . . . . . . 6055 1 68 . 1 1 31 31 LEU CG C 13 27.58 0.14 . 1 . . . . . . . . 6055 1 69 . 1 1 31 31 LEU CD1 C 13 22.79 0.14 . 2 . . . . . . . . 6055 1 70 . 1 1 31 31 LEU CD2 C 13 25.58 0.14 . 2 . . . . . . . . 6055 1 71 . 1 1 31 31 LEU N N 15 125.66 0.26 . 1 . . . . . . . . 6055 1 72 . 1 1 32 32 ALA H H 1 7.76 0.014 . 1 . . . . . . . . 6055 1 73 . 1 1 32 32 ALA HA H 1 3.91 0.014 . 1 . . . . . . . . 6055 1 74 . 1 1 32 32 ALA HB1 H 1 1.31 0.014 . 1 . . . . . . . . 6055 1 75 . 1 1 32 32 ALA HB2 H 1 1.31 0.014 . 1 . . . . . . . . 6055 1 76 . 1 1 32 32 ALA HB3 H 1 1.31 0.014 . 1 . . . . . . . . 6055 1 77 . 1 1 32 32 ALA C C 13 177.47 0.14 . 1 . . . . . . . . 6055 1 78 . 1 1 32 32 ALA CA C 13 53.64 0.14 . 1 . . . . . . . . 6055 1 79 . 1 1 32 32 ALA CB C 13 17.44 0.14 . 1 . . . . . . . . 6055 1 80 . 1 1 32 32 ALA N N 15 117.30 0.26 . 1 . . . . . . . . 6055 1 81 . 1 1 33 33 LYS H H 1 7.39 0.014 . 1 . . . . . . . . 6055 1 82 . 1 1 33 33 LYS HA H 1 4.06 0.014 . 1 . . . . . . . . 6055 1 83 . 1 1 33 33 LYS HB2 H 1 1.99 0.014 . 1 . . . . . . . . 6055 1 84 . 1 1 33 33 LYS HB3 H 1 1.99 0.014 . 1 . . . . . . . . 6055 1 85 . 1 1 33 33 LYS HD2 H 1 1.66 0.014 . 1 . . . . . . . . 6055 1 86 . 1 1 33 33 LYS HD3 H 1 1.66 0.014 . 1 . . . . . . . . 6055 1 87 . 1 1 33 33 LYS HE2 H 1 2.94 0.014 . 2 . . . . . . . . 6055 1 88 . 1 1 33 33 LYS HE3 H 1 2.80 0.014 . 2 . . . . . . . . 6055 1 89 . 1 1 33 33 LYS C C 13 178.91 0.14 . 1 . . . . . . . . 6055 1 90 . 1 1 33 33 LYS CA C 13 57.80 0.14 . 1 . . . . . . . . 6055 1 91 . 1 1 33 33 LYS CB C 13 32.52 0.14 . 1 . . . . . . . . 6055 1 92 . 1 1 33 33 LYS CD C 13 29.93 0.14 . 1 . . . . . . . . 6055 1 93 . 1 1 33 33 LYS N N 15 115.24 0.26 . 1 . . . . . . . . 6055 1 94 . 1 1 34 34 GLY H H 1 8.62 0.014 . 1 . . . . . . . . 6055 1 95 . 1 1 34 34 GLY HA2 H 1 4.11 0.014 . 2 . . . . . . . . 6055 1 96 . 1 1 34 34 GLY HA3 H 1 3.87 0.014 . 2 . . . . . . . . 6055 1 97 . 1 1 34 34 GLY C C 13 172.86 0.14 . 1 . . . . . . . . 6055 1 98 . 1 1 34 34 GLY CA C 13 46.02 0.14 . 1 . . . . . . . . 6055 1 99 . 1 1 34 34 GLY N N 15 104.21 0.26 . 1 . . . . . . . . 6055 1 100 . 1 1 35 35 ARG H H 1 7.53 0.014 . 1 . . . . . . . . 6055 1 101 . 1 1 35 35 ARG HA H 1 5.03 0.014 . 1 . . . . . . . . 6055 1 102 . 1 1 35 35 ARG HB2 H 1 1.60 0.014 . 2 . . . . . . . . 6055 1 103 . 1 1 35 35 ARG HB3 H 1 1.90 0.014 . 2 . . . . . . . . 6055 1 104 . 1 1 35 35 ARG CA C 13 52.70 0.14 . 1 . . . . . . . . 6055 1 105 . 1 1 35 35 ARG CB C 13 31.18 0.14 . 1 . . . . . . . . 6055 1 106 . 1 1 35 35 ARG N N 15 117.64 0.26 . 1 . . . . . . . . 6055 1 107 . 1 1 36 36 PRO HA H 1 3.95 0.014 . 1 . . . . . . . . 6055 1 108 . 1 1 36 36 PRO HB2 H 1 2.08 0.014 . 2 . . . . . . . . 6055 1 109 . 1 1 36 36 PRO HB3 H 1 1.61 0.014 . 2 . . . . . . . . 6055 1 110 . 1 1 36 36 PRO C C 13 175.85 0.14 . 1 . . . . . . . . 6055 1 111 . 1 1 36 36 PRO CA C 13 62.96 0.14 . 1 . . . . . . . . 6055 1 112 . 1 1 36 36 PRO CB C 13 33.36 0.14 . 1 . . . . . . . . 6055 1 113 . 1 1 37 37 VAL H H 1 8.94 0.014 . 1 . . . . . . . . 6055 1 114 . 1 1 37 37 VAL HA H 1 4.30 0.014 . 1 . . . . . . . . 6055 1 115 . 1 1 37 37 VAL HB H 1 1.93 0.014 . 1 . . . . . . . . 6055 1 116 . 1 1 37 37 VAL HG11 H 1 0.96 0.014 . 2 . . . . . . . . 6055 1 117 . 1 1 37 37 VAL HG12 H 1 0.96 0.014 . 2 . . . . . . . . 6055 1 118 . 1 1 37 37 VAL HG13 H 1 0.96 0.014 . 2 . . . . . . . . 6055 1 119 . 1 1 37 37 VAL HG21 H 1 0.88 0.014 . 2 . . . . . . . . 6055 1 120 . 1 1 37 37 VAL HG22 H 1 0.88 0.014 . 2 . . . . . . . . 6055 1 121 . 1 1 37 37 VAL HG23 H 1 0.88 0.014 . 2 . . . . . . . . 6055 1 122 . 1 1 37 37 VAL C C 13 175.20 0.14 . 1 . . . . . . . . 6055 1 123 . 1 1 37 37 VAL CA C 13 61.09 0.14 . 1 . . . . . . . . 6055 1 124 . 1 1 37 37 VAL CB C 13 34.62 0.14 . 1 . . . . . . . . 6055 1 125 . 1 1 37 37 VAL CG1 C 13 21.45 0.14 . 2 . . . . . . . . 6055 1 126 . 1 1 37 37 VAL CG2 C 13 20.81 0.14 . 2 . . . . . . . . 6055 1 127 . 1 1 37 37 VAL N N 15 123.43 0.26 . 1 . . . . . . . . 6055 1 128 . 1 1 38 38 SER H H 1 9.10 0.014 . 1 . . . . . . . . 6055 1 129 . 1 1 38 38 SER HA H 1 4.97 0.014 . 1 . . . . . . . . 6055 1 130 . 1 1 38 38 SER HB2 H 1 4.00 0.014 . 2 . . . . . . . . 6055 1 131 . 1 1 38 38 SER HB3 H 1 4.35 0.014 . 2 . . . . . . . . 6055 1 132 . 1 1 38 38 SER C C 13 176.10 0.14 . 1 . . . . . . . . 6055 1 133 . 1 1 38 38 SER CA C 13 57.28 0.14 . 1 . . . . . . . . 6055 1 134 . 1 1 38 38 SER CB C 13 64.95 0.14 . 1 . . . . . . . . 6055 1 135 . 1 1 38 38 SER N N 15 124.42 0.26 . 1 . . . . . . . . 6055 1 136 . 1 1 39 39 ARG H H 1 9.56 0.014 . 1 . . . . . . . . 6055 1 137 . 1 1 39 39 ARG HA H 1 3.90 0.014 . 1 . . . . . . . . 6055 1 138 . 1 1 39 39 ARG HB2 H 1 1.92 0.014 . 1 . . . . . . . . 6055 1 139 . 1 1 39 39 ARG HB3 H 1 1.92 0.014 . 1 . . . . . . . . 6055 1 140 . 1 1 39 39 ARG HG2 H 1 1.57 0.014 . 2 . . . . . . . . 6055 1 141 . 1 1 39 39 ARG HG3 H 1 1.99 0.014 . 2 . . . . . . . . 6055 1 142 . 1 1 39 39 ARG HD2 H 1 3.38 0.014 . 2 . . . . . . . . 6055 1 143 . 1 1 39 39 ARG HD3 H 1 3.20 0.014 . 2 . . . . . . . . 6055 1 144 . 1 1 39 39 ARG C C 13 179.21 0.14 . 1 . . . . . . . . 6055 1 145 . 1 1 39 39 ARG CA C 13 60.54 0.14 . 1 . . . . . . . . 6055 1 146 . 1 1 39 39 ARG CB C 13 30.07 0.14 . 1 . . . . . . . . 6055 1 147 . 1 1 39 39 ARG CG C 13 29.01 0.14 . 1 . . . . . . . . 6055 1 148 . 1 1 39 39 ARG CD C 13 43.76 0.14 . 1 . . . . . . . . 6055 1 149 . 1 1 39 39 ARG N N 15 122.40 0.26 . 1 . . . . . . . . 6055 1 150 . 1 1 40 40 THR H H 1 8.13 0.014 . 1 . . . . . . . . 6055 1 151 . 1 1 40 40 THR HA H 1 4.06 0.014 . 1 . . . . . . . . 6055 1 152 . 1 1 40 40 THR HB H 1 4.13 0.014 . 1 . . . . . . . . 6055 1 153 . 1 1 40 40 THR HG21 H 1 1.28 0.014 . 1 . . . . . . . . 6055 1 154 . 1 1 40 40 THR HG22 H 1 1.28 0.014 . 1 . . . . . . . . 6055 1 155 . 1 1 40 40 THR HG23 H 1 1.28 0.014 . 1 . . . . . . . . 6055 1 156 . 1 1 40 40 THR C C 13 177.29 0.14 . 1 . . . . . . . . 6055 1 157 . 1 1 40 40 THR CA C 13 66.14 0.14 . 1 . . . . . . . . 6055 1 158 . 1 1 40 40 THR CB C 13 68.55 0.14 . 1 . . . . . . . . 6055 1 159 . 1 1 40 40 THR CG2 C 13 22.03 0.14 . 2 . . . . . . . . 6055 1 160 . 1 1 40 40 THR N N 15 114.16 0.26 . 1 . . . . . . . . 6055 1 161 . 1 1 41 41 THR H H 1 8.13 0.014 . 1 . . . . . . . . 6055 1 162 . 1 1 41 41 THR HA H 1 3.93 0.014 . 1 . . . . . . . . 6055 1 163 . 1 1 41 41 THR HB H 1 4.33 0.014 . 1 . . . . . . . . 6055 1 164 . 1 1 41 41 THR HG21 H 1 1.15 0.014 . 1 . . . . . . . . 6055 1 165 . 1 1 41 41 THR HG22 H 1 1.15 0.014 . 1 . . . . . . . . 6055 1 166 . 1 1 41 41 THR HG23 H 1 1.15 0.014 . 1 . . . . . . . . 6055 1 167 . 1 1 41 41 THR C C 13 176.94 0.14 . 1 . . . . . . . . 6055 1 168 . 1 1 41 41 THR CA C 13 66.00 0.14 . 1 . . . . . . . . 6055 1 169 . 1 1 41 41 THR CB C 13 67.82 0.14 . 1 . . . . . . . . 6055 1 170 . 1 1 41 41 THR CG2 C 13 21.83 0.14 . 2 . . . . . . . . 6055 1 171 . 1 1 41 41 THR N N 15 123.41 0.26 . 1 . . . . . . . . 6055 1 172 . 1 1 42 42 LEU H H 1 7.91 0.014 . 1 . . . . . . . . 6055 1 173 . 1 1 42 42 LEU HA H 1 3.85 0.014 . 1 . . . . . . . . 6055 1 174 . 1 1 42 42 LEU HB2 H 1 1.45 0.014 . 2 . . . . . . . . 6055 1 175 . 1 1 42 42 LEU HB3 H 1 1.74 0.014 . 2 . . . . . . . . 6055 1 176 . 1 1 42 42 LEU HG H 1 1.50 0.014 . 1 . . . . . . . . 6055 1 177 . 1 1 42 42 LEU HD11 H 1 0.75 0.014 . 1 . . . . . . . . 6055 1 178 . 1 1 42 42 LEU HD12 H 1 0.75 0.014 . 1 . . . . . . . . 6055 1 179 . 1 1 42 42 LEU HD13 H 1 0.75 0.014 . 1 . . . . . . . . 6055 1 180 . 1 1 42 42 LEU HD21 H 1 0.75 0.014 . 1 . . . . . . . . 6055 1 181 . 1 1 42 42 LEU HD22 H 1 0.75 0.014 . 1 . . . . . . . . 6055 1 182 . 1 1 42 42 LEU HD23 H 1 0.75 0.014 . 1 . . . . . . . . 6055 1 183 . 1 1 42 42 LEU C C 13 177.04 0.14 . 1 . . . . . . . . 6055 1 184 . 1 1 42 42 LEU CA C 13 57.66 0.14 . 1 . . . . . . . . 6055 1 185 . 1 1 42 42 LEU CB C 13 41.94 0.14 . 1 . . . . . . . . 6055 1 186 . 1 1 42 42 LEU CG C 13 25.24 0.14 . 1 . . . . . . . . 6055 1 187 . 1 1 42 42 LEU CD1 C 13 23.15 0.14 . 2 . . . . . . . . 6055 1 188 . 1 1 42 42 LEU CD2 C 13 23.20 0.14 . 2 . . . . . . . . 6055 1 189 . 1 1 42 42 LEU N N 15 121.49 0.26 . 1 . . . . . . . . 6055 1 190 . 1 1 43 43 ALA H H 1 8.26 0.014 . 1 . . . . . . . . 6055 1 191 . 1 1 43 43 ALA HA H 1 3.79 0.014 . 1 . . . . . . . . 6055 1 192 . 1 1 43 43 ALA HB1 H 1 1.66 0.014 . 1 . . . . . . . . 6055 1 193 . 1 1 43 43 ALA HB2 H 1 1.66 0.014 . 1 . . . . . . . . 6055 1 194 . 1 1 43 43 ALA HB3 H 1 1.66 0.014 . 1 . . . . . . . . 6055 1 195 . 1 1 43 43 ALA C C 13 179.78 0.14 . 1 . . . . . . . . 6055 1 196 . 1 1 43 43 ALA CA C 13 56.07 0.14 . 1 . . . . . . . . 6055 1 197 . 1 1 43 43 ALA CB C 13 17.14 0.14 . 1 . . . . . . . . 6055 1 198 . 1 1 43 43 ALA N N 15 120.05 0.26 . 1 . . . . . . . . 6055 1 199 . 1 1 44 44 GLY H H 1 7.73 0.014 . 1 . . . . . . . . 6055 1 200 . 1 1 44 44 GLY HA2 H 1 3.93 0.014 . 1 . . . . . . . . 6055 1 201 . 1 1 44 44 GLY HA3 H 1 3.93 0.014 . 1 . . . . . . . . 6055 1 202 . 1 1 44 44 GLY C C 13 176.47 0.14 . 1 . . . . . . . . 6055 1 203 . 1 1 44 44 GLY CA C 13 46.81 0.14 . 1 . . . . . . . . 6055 1 204 . 1 1 44 44 GLY N N 15 103.37 0.26 . 1 . . . . . . . . 6055 1 205 . 1 1 45 45 ILE H H 1 7.81 0.014 . 1 . . . . . . . . 6055 1 206 . 1 1 45 45 ILE HA H 1 3.76 0.014 . 1 . . . . . . . . 6055 1 207 . 1 1 45 45 ILE HB H 1 1.77 0.014 . 1 . . . . . . . . 6055 1 208 . 1 1 45 45 ILE HG12 H 1 1.62 0.014 . 2 . . . . . . . . 6055 1 209 . 1 1 45 45 ILE HG13 H 1 1.11 0.014 . 2 . . . . . . . . 6055 1 210 . 1 1 45 45 ILE HG21 H 1 0.80 0.014 . 1 . . . . . . . . 6055 1 211 . 1 1 45 45 ILE HG22 H 1 0.80 0.014 . 1 . . . . . . . . 6055 1 212 . 1 1 45 45 ILE HG23 H 1 0.80 0.014 . 1 . . . . . . . . 6055 1 213 . 1 1 45 45 ILE HD11 H 1 0.67 0.014 . 1 . . . . . . . . 6055 1 214 . 1 1 45 45 ILE HD12 H 1 0.67 0.014 . 1 . . . . . . . . 6055 1 215 . 1 1 45 45 ILE HD13 H 1 0.67 0.014 . 1 . . . . . . . . 6055 1 216 . 1 1 45 45 ILE C C 13 178.02 0.14 . 1 . . . . . . . . 6055 1 217 . 1 1 45 45 ILE CA C 13 64.57 0.14 . 1 . . . . . . . . 6055 1 218 . 1 1 45 45 ILE CB C 13 38.77 0.14 . 1 . . . . . . . . 6055 1 219 . 1 1 45 45 ILE CG1 C 13 28.38 0.14 . 2 . . . . . . . . 6055 1 220 . 1 1 45 45 ILE CG2 C 13 17.00 0.14 . 2 . . . . . . . . 6055 1 221 . 1 1 45 45 ILE CD1 C 13 14.12 0.14 . 2 . . . . . . . . 6055 1 222 . 1 1 45 45 ILE N N 15 121.87 0.26 . 1 . . . . . . . . 6055 1 223 . 1 1 46 46 LEU H H 1 7.52 0.014 . 1 . . . . . . . . 6055 1 224 . 1 1 46 46 LEU HA H 1 3.71 0.014 . 1 . . . . . . . . 6055 1 225 . 1 1 46 46 LEU HB2 H 1 -0.14 0.014 . 2 . . . . . . . . 6055 1 226 . 1 1 46 46 LEU HB3 H 1 0.84 0.014 . 2 . . . . . . . . 6055 1 227 . 1 1 46 46 LEU HG H 1 1.27 0.014 . 1 . . . . . . . . 6055 1 228 . 1 1 46 46 LEU HD11 H 1 0.25 0.014 . 2 . . . . . . . . 6055 1 229 . 1 1 46 46 LEU HD12 H 1 0.25 0.014 . 2 . . . . . . . . 6055 1 230 . 1 1 46 46 LEU HD13 H 1 0.25 0.014 . 2 . . . . . . . . 6055 1 231 . 1 1 46 46 LEU HD21 H 1 -0.38 0.014 . 2 . . . . . . . . 6055 1 232 . 1 1 46 46 LEU HD22 H 1 -0.38 0.014 . 2 . . . . . . . . 6055 1 233 . 1 1 46 46 LEU HD23 H 1 -0.38 0.014 . 2 . . . . . . . . 6055 1 234 . 1 1 46 46 LEU C C 13 176.56 0.14 . 1 . . . . . . . . 6055 1 235 . 1 1 46 46 LEU CA C 13 55.10 0.14 . 1 . . . . . . . . 6055 1 236 . 1 1 46 46 LEU CB C 13 40.96 0.14 . 1 . . . . . . . . 6055 1 237 . 1 1 46 46 LEU CG C 13 26.09 0.14 . 1 . . . . . . . . 6055 1 238 . 1 1 46 46 LEU CD1 C 13 22.68 0.14 . 2 . . . . . . . . 6055 1 239 . 1 1 46 46 LEU CD2 C 13 25.33 0.14 . 2 . . . . . . . . 6055 1 240 . 1 1 46 46 LEU N N 15 118.29 0.26 . 1 . . . . . . . . 6055 1 241 . 1 1 47 47 ASP H H 1 7.92 0.014 . 1 . . . . . . . . 6055 1 242 . 1 1 47 47 ASP HA H 1 4.32 0.014 . 1 . . . . . . . . 6055 1 243 . 1 1 47 47 ASP HB2 H 1 2.46 0.014 . 2 . . . . . . . . 6055 1 244 . 1 1 47 47 ASP HB3 H 1 3.36 0.014 . 2 . . . . . . . . 6055 1 245 . 1 1 47 47 ASP C C 13 175.46 0.14 . 1 . . . . . . . . 6055 1 246 . 1 1 47 47 ASP CA C 13 55.05 0.14 . 1 . . . . . . . . 6055 1 247 . 1 1 47 47 ASP CB C 13 39.48 0.14 . 1 . . . . . . . . 6055 1 248 . 1 1 47 47 ASP N N 15 117.90 0.26 . 1 . . . . . . . . 6055 1 249 . 1 1 48 48 TRP H H 1 8.16 0.014 . 1 . . . . . . . . 6055 1 250 . 1 1 48 48 TRP HA H 1 5.45 0.014 . 1 . . . . . . . . 6055 1 251 . 1 1 48 48 TRP HB2 H 1 2.73 0.014 . 2 . . . . . . . . 6055 1 252 . 1 1 48 48 TRP HB3 H 1 2.71 0.014 . 2 . . . . . . . . 6055 1 253 . 1 1 48 48 TRP CA C 13 51.77 0.14 . 1 . . . . . . . . 6055 1 254 . 1 1 48 48 TRP CB C 13 33.49 0.14 . 1 . . . . . . . . 6055 1 255 . 1 1 48 48 TRP N N 15 118.01 0.26 . 1 . . . . . . . . 6055 1 256 . 1 1 49 49 PRO HA H 1 4.68 0.014 . 1 . . . . . . . . 6055 1 257 . 1 1 49 49 PRO HB2 H 1 2.06 0.014 . 1 . . . . . . . . 6055 1 258 . 1 1 49 49 PRO HB3 H 1 2.06 0.014 . 1 . . . . . . . . 6055 1 259 . 1 1 49 49 PRO HG2 H 1 2.08 0.014 . 2 . . . . . . . . 6055 1 260 . 1 1 49 49 PRO HG3 H 1 2.13 0.014 . 2 . . . . . . . . 6055 1 261 . 1 1 49 49 PRO HD2 H 1 3.73 0.014 . 2 . . . . . . . . 6055 1 262 . 1 1 49 49 PRO HD3 H 1 3.40 0.014 . 2 . . . . . . . . 6055 1 263 . 1 1 49 49 PRO C C 13 178.83 0.14 . 1 . . . . . . . . 6055 1 264 . 1 1 49 49 PRO CA C 13 62.04 0.14 . 1 . . . . . . . . 6055 1 265 . 1 1 49 49 PRO CB C 13 32.34 0.14 . 1 . . . . . . . . 6055 1 266 . 1 1 49 49 PRO CG C 13 27.82 0.14 . 1 . . . . . . . . 6055 1 267 . 1 1 49 49 PRO CD C 13 50.44 0.14 . 1 . . . . . . . . 6055 1 268 . 1 1 50 50 ALA H H 1 9.15 0.014 . 1 . . . . . . . . 6055 1 269 . 1 1 50 50 ALA HA H 1 3.81 0.014 . 1 . . . . . . . . 6055 1 270 . 1 1 50 50 ALA HB1 H 1 1.45 0.014 . 1 . . . . . . . . 6055 1 271 . 1 1 50 50 ALA HB2 H 1 1.45 0.014 . 1 . . . . . . . . 6055 1 272 . 1 1 50 50 ALA HB3 H 1 1.45 0.014 . 1 . . . . . . . . 6055 1 273 . 1 1 50 50 ALA C C 13 180.40 0.14 . 1 . . . . . . . . 6055 1 274 . 1 1 50 50 ALA CA C 13 55.90 0.14 . 1 . . . . . . . . 6055 1 275 . 1 1 50 50 ALA CB C 13 18.02 0.14 . 1 . . . . . . . . 6055 1 276 . 1 1 50 50 ALA N N 15 127.52 0.26 . 1 . . . . . . . . 6055 1 277 . 1 1 51 51 GLU H H 1 9.67 0.014 . 1 . . . . . . . . 6055 1 278 . 1 1 51 51 GLU HA H 1 4.13 0.014 . 1 . . . . . . . . 6055 1 279 . 1 1 51 51 GLU HB2 H 1 2.04 0.014 . 1 . . . . . . . . 6055 1 280 . 1 1 51 51 GLU HB3 H 1 2.04 0.014 . 1 . . . . . . . . 6055 1 281 . 1 1 51 51 GLU HG2 H 1 2.32 0.014 . 2 . . . . . . . . 6055 1 282 . 1 1 51 51 GLU HG3 H 1 2.38 0.014 . 2 . . . . . . . . 6055 1 283 . 1 1 51 51 GLU C C 13 178.81 0.14 . 1 . . . . . . . . 6055 1 284 . 1 1 51 51 GLU CA C 13 59.72 0.14 . 1 . . . . . . . . 6055 1 285 . 1 1 51 51 GLU CB C 13 28.45 0.14 . 1 . . . . . . . . 6055 1 286 . 1 1 51 51 GLU CG C 13 36.36 0.14 . 1 . . . . . . . . 6055 1 287 . 1 1 51 51 GLU N N 15 116.28 0.26 . 1 . . . . . . . . 6055 1 288 . 1 1 52 52 ARG H H 1 7.56 0.014 . 1 . . . . . . . . 6055 1 289 . 1 1 52 52 ARG HA H 1 4.25 0.014 . 1 . . . . . . . . 6055 1 290 . 1 1 52 52 ARG HB2 H 1 1.83 0.014 . 1 . . . . . . . . 6055 1 291 . 1 1 52 52 ARG HB3 H 1 1.83 0.014 . 1 . . . . . . . . 6055 1 292 . 1 1 52 52 ARG HG2 H 1 1.42 0.014 . 2 . . . . . . . . 6055 1 293 . 1 1 52 52 ARG HG3 H 1 1.14 0.014 . 2 . . . . . . . . 6055 1 294 . 1 1 52 52 ARG C C 13 178.16 0.14 . 1 . . . . . . . . 6055 1 295 . 1 1 52 52 ARG CA C 13 58.61 0.14 . 1 . . . . . . . . 6055 1 296 . 1 1 52 52 ARG CB C 13 30.64 0.14 . 1 . . . . . . . . 6055 1 297 . 1 1 52 52 ARG CG C 13 26.96 0.14 . 1 . . . . . . . . 6055 1 298 . 1 1 52 52 ARG CD C 13 42.74 0.14 . 1 . . . . . . . . 6055 1 299 . 1 1 52 52 ARG N N 15 121.66 0.26 . 1 . . . . . . . . 6055 1 300 . 1 1 53 53 VAL H H 1 7.31 0.014 . 1 . . . . . . . . 6055 1 301 . 1 1 53 53 VAL HA H 1 3.71 0.014 . 1 . . . . . . . . 6055 1 302 . 1 1 53 53 VAL HB H 1 2.44 0.014 . 1 . . . . . . . . 6055 1 303 . 1 1 53 53 VAL HG11 H 1 1.16 0.014 . 2 . . . . . . . . 6055 1 304 . 1 1 53 53 VAL HG12 H 1 1.16 0.014 . 2 . . . . . . . . 6055 1 305 . 1 1 53 53 VAL HG13 H 1 1.16 0.014 . 2 . . . . . . . . 6055 1 306 . 1 1 53 53 VAL HG21 H 1 1.03 0.014 . 2 . . . . . . . . 6055 1 307 . 1 1 53 53 VAL HG22 H 1 1.03 0.014 . 2 . . . . . . . . 6055 1 308 . 1 1 53 53 VAL HG23 H 1 1.03 0.014 . 2 . . . . . . . . 6055 1 309 . 1 1 53 53 VAL C C 13 177.41 0.14 . 1 . . . . . . . . 6055 1 310 . 1 1 53 53 VAL CA C 13 67.18 0.14 . 1 . . . . . . . . 6055 1 311 . 1 1 53 53 VAL CB C 13 31.98 0.14 . 1 . . . . . . . . 6055 1 312 . 1 1 53 53 VAL CG1 C 13 23.82 0.14 . 2 . . . . . . . . 6055 1 313 . 1 1 53 53 VAL CG2 C 13 22.12 0.14 . 2 . . . . . . . . 6055 1 314 . 1 1 53 53 VAL N N 15 118.25 0.26 . 1 . . . . . . . . 6055 1 315 . 1 1 54 54 ALA H H 1 8.10 0.014 . 1 . . . . . . . . 6055 1 316 . 1 1 54 54 ALA HA H 1 3.95 0.014 . 1 . . . . . . . . 6055 1 317 . 1 1 54 54 ALA HB1 H 1 1.46 0.014 . 1 . . . . . . . . 6055 1 318 . 1 1 54 54 ALA HB2 H 1 1.46 0.014 . 1 . . . . . . . . 6055 1 319 . 1 1 54 54 ALA HB3 H 1 1.46 0.014 . 1 . . . . . . . . 6055 1 320 . 1 1 54 54 ALA C C 13 179.29 0.14 . 1 . . . . . . . . 6055 1 321 . 1 1 54 54 ALA CA C 13 55.75 0.14 . 1 . . . . . . . . 6055 1 322 . 1 1 54 54 ALA CB C 13 18.02 0.14 . 1 . . . . . . . . 6055 1 323 . 1 1 54 54 ALA N N 15 118.61 0.26 . 1 . . . . . . . . 6055 1 324 . 1 1 55 55 ALA H H 1 7.70 0.014 . 1 . . . . . . . . 6055 1 325 . 1 1 55 55 ALA HA H 1 4.17 0.014 . 1 . . . . . . . . 6055 1 326 . 1 1 55 55 ALA HB1 H 1 1.56 0.014 . 1 . . . . . . . . 6055 1 327 . 1 1 55 55 ALA HB2 H 1 1.56 0.014 . 1 . . . . . . . . 6055 1 328 . 1 1 55 55 ALA HB3 H 1 1.56 0.014 . 1 . . . . . . . . 6055 1 329 . 1 1 55 55 ALA C C 13 180.68 0.14 . 1 . . . . . . . . 6055 1 330 . 1 1 55 55 ALA CA C 13 54.50 0.14 . 1 . . . . . . . . 6055 1 331 . 1 1 55 55 ALA CB C 13 18.23 0.14 . 1 . . . . . . . . 6055 1 332 . 1 1 55 55 ALA N N 15 119.60 0.26 . 1 . . . . . . . . 6055 1 333 . 1 1 56 56 VAL H H 1 7.83 0.014 . 1 . . . . . . . . 6055 1 334 . 1 1 56 56 VAL HA H 1 3.79 0.014 . 1 . . . . . . . . 6055 1 335 . 1 1 56 56 VAL HB H 1 2.31 0.014 . 1 . . . . . . . . 6055 1 336 . 1 1 56 56 VAL HG11 H 1 1.24 0.014 . 2 . . . . . . . . 6055 1 337 . 1 1 56 56 VAL HG12 H 1 1.24 0.014 . 2 . . . . . . . . 6055 1 338 . 1 1 56 56 VAL HG13 H 1 1.24 0.014 . 2 . . . . . . . . 6055 1 339 . 1 1 56 56 VAL HG21 H 1 1.09 0.014 . 2 . . . . . . . . 6055 1 340 . 1 1 56 56 VAL HG22 H 1 1.09 0.014 . 2 . . . . . . . . 6055 1 341 . 1 1 56 56 VAL HG23 H 1 1.09 0.014 . 2 . . . . . . . . 6055 1 342 . 1 1 56 56 VAL C C 13 179.25 0.14 . 1 . . . . . . . . 6055 1 343 . 1 1 56 56 VAL CA C 13 66.31 0.14 . 1 . . . . . . . . 6055 1 344 . 1 1 56 56 VAL CB C 13 32.05 0.14 . 1 . . . . . . . . 6055 1 345 . 1 1 56 56 VAL CG1 C 13 23.20 0.14 . 1 . . . . . . . . 6055 1 346 . 1 1 56 56 VAL CG2 C 13 23.20 0.14 . 1 . . . . . . . . 6055 1 347 . 1 1 56 56 VAL N N 15 118.00 0.26 . 1 . . . . . . . . 6055 1 348 . 1 1 57 57 LEU H H 1 8.30 0.014 . 1 . . . . . . . . 6055 1 349 . 1 1 57 57 LEU HA H 1 4.21 0.014 . 1 . . . . . . . . 6055 1 350 . 1 1 57 57 LEU HB2 H 1 2.00 0.014 . 1 . . . . . . . . 6055 1 351 . 1 1 57 57 LEU HB3 H 1 2.00 0.014 . 1 . . . . . . . . 6055 1 352 . 1 1 57 57 LEU HG H 1 1.73 0.014 . 1 . . . . . . . . 6055 1 353 . 1 1 57 57 LEU HD11 H 1 0.84 0.014 . 1 . . . . . . . . 6055 1 354 . 1 1 57 57 LEU HD12 H 1 0.84 0.014 . 1 . . . . . . . . 6055 1 355 . 1 1 57 57 LEU HD13 H 1 0.84 0.014 . 1 . . . . . . . . 6055 1 356 . 1 1 57 57 LEU HD21 H 1 0.84 0.014 . 1 . . . . . . . . 6055 1 357 . 1 1 57 57 LEU HD22 H 1 0.84 0.014 . 1 . . . . . . . . 6055 1 358 . 1 1 57 57 LEU HD23 H 1 0.84 0.014 . 1 . . . . . . . . 6055 1 359 . 1 1 57 57 LEU C C 13 180.22 0.14 . 1 . . . . . . . . 6055 1 360 . 1 1 57 57 LEU CA C 13 58.08 0.14 . 1 . . . . . . . . 6055 1 361 . 1 1 57 57 LEU CB C 13 41.05 0.14 . 1 . . . . . . . . 6055 1 362 . 1 1 57 57 LEU CG C 13 27.32 0.14 . 1 . . . . . . . . 6055 1 363 . 1 1 57 57 LEU CD1 C 13 22.80 0.14 . 2 . . . . . . . . 6055 1 364 . 1 1 57 57 LEU CD2 C 13 22.8 0.14 . 2 . . . . . . . . 6055 1 365 . 1 1 57 57 LEU N N 15 119.00 0.26 . 1 . . . . . . . . 6055 1 366 . 1 1 58 58 GLU H H 1 8.40 0.014 . 1 . . . . . . . . 6055 1 367 . 1 1 58 58 GLU HA H 1 4.08 0.014 . 1 . . . . . . . . 6055 1 368 . 1 1 58 58 GLU HB2 H 1 2.36 0.014 . 2 . . . . . . . . 6055 1 369 . 1 1 58 58 GLU HB3 H 1 2.40 0.014 . 2 . . . . . . . . 6055 1 370 . 1 1 58 58 GLU HG2 H 1 2.25 0.014 . 2 . . . . . . . . 6055 1 371 . 1 1 58 58 GLU HG3 H 1 2.38 0.014 . 2 . . . . . . . . 6055 1 372 . 1 1 58 58 GLU C C 13 178.12 0.14 . 1 . . . . . . . . 6055 1 373 . 1 1 58 58 GLU CA C 13 58.92 0.14 . 1 . . . . . . . . 6055 1 374 . 1 1 58 58 GLU CB C 13 29.63 0.14 . 1 . . . . . . . . 6055 1 375 . 1 1 58 58 GLU CG C 13 36.39 0.14 . 1 . . . . . . . . 6055 1 376 . 1 1 58 58 GLU N N 15 119.23 0.26 . 1 . . . . . . . . 6055 1 377 . 1 1 59 59 GLN H H 1 7.09 0.014 . 1 . . . . . . . . 6055 1 378 . 1 1 59 59 GLN HA H 1 4.36 0.014 . 1 . . . . . . . . 6055 1 379 . 1 1 59 59 GLN HB2 H 1 2.42 0.014 . 1 . . . . . . . . 6055 1 380 . 1 1 59 59 GLN HB3 H 1 2.42 0.014 . 1 . . . . . . . . 6055 1 381 . 1 1 59 59 GLN HG2 H 1 2.66 0.014 . 2 . . . . . . . . 6055 1 382 . 1 1 59 59 GLN HG3 H 1 2.53 0.014 . 2 . . . . . . . . 6055 1 383 . 1 1 59 59 GLN HE21 H 1 7.59 0.014 . 2 . . . . . . . . 6055 1 384 . 1 1 59 59 GLN HE22 H 1 6.98 0.014 . 2 . . . . . . . . 6055 1 385 . 1 1 59 59 GLN C C 13 175.73 0.14 . 1 . . . . . . . . 6055 1 386 . 1 1 59 59 GLN CA C 13 55.78 0.14 . 1 . . . . . . . . 6055 1 387 . 1 1 59 59 GLN CB C 13 29.18 0.14 . 1 . . . . . . . . 6055 1 388 . 1 1 59 59 GLN CG C 13 33.82 0.14 . 1 . . . . . . . . 6055 1 389 . 1 1 59 59 GLN N N 15 113.16 0.26 . 1 . . . . . . . . 6055 1 390 . 1 1 59 59 GLN NE2 N 15 113.75 0.26 . 2 . . . . . . . . 6055 1 391 . 1 1 60 60 ALA H H 1 7.70 0.014 . 1 . . . . . . . . 6055 1 392 . 1 1 60 60 ALA HA H 1 5.01 0.014 . 1 . . . . . . . . 6055 1 393 . 1 1 60 60 ALA HB1 H 1 1.52 0.014 . 1 . . . . . . . . 6055 1 394 . 1 1 60 60 ALA HB2 H 1 1.52 0.014 . 1 . . . . . . . . 6055 1 395 . 1 1 60 60 ALA HB3 H 1 1.52 0.014 . 1 . . . . . . . . 6055 1 396 . 1 1 60 60 ALA C C 13 178.66 0.14 . 1 . . . . . . . . 6055 1 397 . 1 1 60 60 ALA CA C 13 50.86 0.14 . 1 . . . . . . . . 6055 1 398 . 1 1 60 60 ALA CB C 13 17.19 0.14 . 1 . . . . . . . . 6055 1 399 . 1 1 60 60 ALA N N 15 125.97 0.26 . 1 . . . . . . . . 6055 1 400 . 1 1 61 61 THR H H 1 7.87 0.014 . 1 . . . . . . . . 6055 1 401 . 1 1 61 61 THR HA H 1 4.14 0.014 . 1 . . . . . . . . 6055 1 402 . 1 1 61 61 THR HB H 1 4.51 0.014 . 1 . . . . . . . . 6055 1 403 . 1 1 61 61 THR HG21 H 1 1.41 0.014 . 1 . . . . . . . . 6055 1 404 . 1 1 61 61 THR HG22 H 1 1.41 0.014 . 1 . . . . . . . . 6055 1 405 . 1 1 61 61 THR HG23 H 1 1.41 0.014 . 1 . . . . . . . . 6055 1 406 . 1 1 61 61 THR C C 13 176.60 0.14 . 1 . . . . . . . . 6055 1 407 . 1 1 61 61 THR CA C 13 65.02 0.14 . 1 . . . . . . . . 6055 1 408 . 1 1 61 61 THR CB C 13 68.75 0.14 . 1 . . . . . . . . 6055 1 409 . 1 1 61 61 THR CG2 C 13 22.11 0.14 . 2 . . . . . . . . 6055 1 410 . 1 1 61 61 THR N N 15 113.09 0.26 . 1 . . . . . . . . 6055 1 411 . 1 1 62 62 SER H H 1 8.66 0.014 . 1 . . . . . . . . 6055 1 412 . 1 1 62 62 SER HA H 1 4.43 0.014 . 1 . . . . . . . . 6055 1 413 . 1 1 62 62 SER HB2 H 1 4.11 0.014 . 2 . . . . . . . . 6055 1 414 . 1 1 62 62 SER HB3 H 1 3.96 0.014 . 2 . . . . . . . . 6055 1 415 . 1 1 62 62 SER C C 13 173.08 0.14 . 1 . . . . . . . . 6055 1 416 . 1 1 62 62 SER CA C 13 59.35 0.14 . 1 . . . . . . . . 6055 1 417 . 1 1 62 62 SER CB C 13 63.52 0.14 . 1 . . . . . . . . 6055 1 418 . 1 1 62 62 SER N N 15 116.96 0.26 . 1 . . . . . . . . 6055 1 419 . 1 1 63 63 THR H H 1 7.65 0.014 . 1 . . . . . . . . 6055 1 420 . 1 1 63 63 THR HA H 1 4.09 0.014 . 1 . . . . . . . . 6055 1 421 . 1 1 63 63 THR HB H 1 4.10 0.014 . 1 . . . . . . . . 6055 1 422 . 1 1 63 63 THR HG21 H 1 0.93 0.014 . 1 . . . . . . . . 6055 1 423 . 1 1 63 63 THR HG22 H 1 0.93 0.014 . 1 . . . . . . . . 6055 1 424 . 1 1 63 63 THR HG23 H 1 0.93 0.014 . 1 . . . . . . . . 6055 1 425 . 1 1 63 63 THR C C 13 173.89 0.14 . 1 . . . . . . . . 6055 1 426 . 1 1 63 63 THR CA C 13 65.92 0.14 . 1 . . . . . . . . 6055 1 427 . 1 1 63 63 THR CB C 13 69.07 0.14 . 1 . . . . . . . . 6055 1 428 . 1 1 63 63 THR CG2 C 13 22.08 0.14 . 2 . . . . . . . . 6055 1 429 . 1 1 63 63 THR N N 15 117.41 0.26 . 1 . . . . . . . . 6055 1 430 . 1 1 64 64 GLU H H 1 9.11 0.014 . 1 . . . . . . . . 6055 1 431 . 1 1 64 64 GLU HA H 1 4.56 0.014 . 1 . . . . . . . . 6055 1 432 . 1 1 64 64 GLU HB2 H 1 2.15 0.014 . 2 . . . . . . . . 6055 1 433 . 1 1 64 64 GLU HB3 H 1 2.37 0.014 . 2 . . . . . . . . 6055 1 434 . 1 1 64 64 GLU C C 13 175.29 0.14 . 1 . . . . . . . . 6055 1 435 . 1 1 64 64 GLU CA C 13 55.59 0.14 . 1 . . . . . . . . 6055 1 436 . 1 1 64 64 GLU CB C 13 33.53 0.14 . 1 . . . . . . . . 6055 1 437 . 1 1 64 64 GLU N N 15 126.19 0.26 . 1 . . . . . . . . 6055 1 438 . 1 1 65 65 TYR H H 1 8.79 0.014 . 1 . . . . . . . . 6055 1 439 . 1 1 65 65 TYR HA H 1 5.78 0.014 . 1 . . . . . . . . 6055 1 440 . 1 1 65 65 TYR HB2 H 1 2.71 0.014 . 2 . . . . . . . . 6055 1 441 . 1 1 65 65 TYR HB3 H 1 3.08 0.014 . 2 . . . . . . . . 6055 1 442 . 1 1 65 65 TYR C C 13 176.70 0.14 . 1 . . . . . . . . 6055 1 443 . 1 1 65 65 TYR CA C 13 56.35 0.14 . 1 . . . . . . . . 6055 1 444 . 1 1 65 65 TYR CB C 13 43.02 0.14 . 1 . . . . . . . . 6055 1 445 . 1 1 65 65 TYR N N 15 122.11 0.26 . 1 . . . . . . . . 6055 1 446 . 1 1 66 66 ASP H H 1 8.75 0.014 . 1 . . . . . . . . 6055 1 447 . 1 1 66 66 ASP HA H 1 4.85 0.014 . 1 . . . . . . . . 6055 1 448 . 1 1 66 66 ASP HB2 H 1 3.38 0.014 . 2 . . . . . . . . 6055 1 449 . 1 1 66 66 ASP HB3 H 1 2.72 0.014 . 2 . . . . . . . . 6055 1 450 . 1 1 66 66 ASP CA C 13 51.79 0.14 . 1 . . . . . . . . 6055 1 451 . 1 1 66 66 ASP CB C 13 42.09 0.14 . 1 . . . . . . . . 6055 1 452 . 1 1 66 66 ASP N N 15 120.03 0.26 . 1 . . . . . . . . 6055 1 453 . 1 1 67 67 LYS HA H 1 4.12 0.014 . 1 . . . . . . . . 6055 1 454 . 1 1 67 67 LYS HB2 H 1 1.90 0.014 . 2 . . . . . . . . 6055 1 455 . 1 1 67 67 LYS HB3 H 1 1.92 0.014 . 2 . . . . . . . . 6055 1 456 . 1 1 67 67 LYS HG2 H 1 1.42 0.014 . 1 . . . . . . . . 6055 1 457 . 1 1 67 67 LYS HG3 H 1 1.42 0.014 . 1 . . . . . . . . 6055 1 458 . 1 1 67 67 LYS HD2 H 1 1.72 0.014 . 2 . . . . . . . . 6055 1 459 . 1 1 67 67 LYS HD3 H 1 1.67 0.014 . 2 . . . . . . . . 6055 1 460 . 1 1 67 67 LYS HE2 H 1 3.00 0.014 . 1 . . . . . . . . 6055 1 461 . 1 1 67 67 LYS HE3 H 1 3.00 0.014 . 1 . . . . . . . . 6055 1 462 . 1 1 67 67 LYS C C 13 176.78 0.14 . 1 . . . . . . . . 6055 1 463 . 1 1 67 67 LYS CA C 13 58.34 0.14 . 1 . . . . . . . . 6055 1 464 . 1 1 67 67 LYS CB C 13 31.69 0.14 . 1 . . . . . . . . 6055 1 465 . 1 1 67 67 LYS CG C 13 23.91 0.14 . 1 . . . . . . . . 6055 1 466 . 1 1 67 67 LYS CD C 13 29.04 0.14 . 1 . . . . . . . . 6055 1 467 . 1 1 67 67 LYS CE C 13 41.87 0.14 . 1 . . . . . . . . 6055 1 468 . 1 1 68 68 ASP H H 1 7.86 0.014 . 1 . . . . . . . . 6055 1 469 . 1 1 68 68 ASP HA H 1 4.83 0.014 . 1 . . . . . . . . 6055 1 470 . 1 1 68 68 ASP HB2 H 1 2.62 0.014 . 2 . . . . . . . . 6055 1 471 . 1 1 68 68 ASP HB3 H 1 2.86 0.014 . 2 . . . . . . . . 6055 1 472 . 1 1 68 68 ASP C C 13 176.28 0.14 . 1 . . . . . . . . 6055 1 473 . 1 1 68 68 ASP CA C 13 54.31 0.14 . 1 . . . . . . . . 6055 1 474 . 1 1 68 68 ASP CB C 13 42.18 0.14 . 1 . . . . . . . . 6055 1 475 . 1 1 68 68 ASP N N 15 118.78 0.26 . 1 . . . . . . . . 6055 1 476 . 1 1 69 69 GLY H H 1 8.19 0.014 . 1 . . . . . . . . 6055 1 477 . 1 1 69 69 GLY HA2 H 1 4.21 0.014 . 2 . . . . . . . . 6055 1 478 . 1 1 69 69 GLY HA3 H 1 3.60 0.014 . 2 . . . . . . . . 6055 1 479 . 1 1 69 69 GLY C C 13 175.14 0.14 . 1 . . . . . . . . 6055 1 480 . 1 1 69 69 GLY CA C 13 45.61 0.14 . 1 . . . . . . . . 6055 1 481 . 1 1 69 69 GLY N N 15 108.24 0.26 . 1 . . . . . . . . 6055 1 482 . 1 1 70 70 ASN H H 1 8.79 0.014 . 1 . . . . . . . . 6055 1 483 . 1 1 70 70 ASN HA H 1 4.85 0.014 . 1 . . . . . . . . 6055 1 484 . 1 1 70 70 ASN HB2 H 1 2.04 0.014 . 2 . . . . . . . . 6055 1 485 . 1 1 70 70 ASN HB3 H 1 2.90 0.014 . 2 . . . . . . . . 6055 1 486 . 1 1 70 70 ASN C C 13 174.83 0.14 . 1 . . . . . . . . 6055 1 487 . 1 1 70 70 ASN CA C 13 53.04 0.14 . 1 . . . . . . . . 6055 1 488 . 1 1 70 70 ASN CB C 13 39.56 0.14 . 1 . . . . . . . . 6055 1 489 . 1 1 70 70 ASN N N 15 119.82 0.26 . 1 . . . . . . . . 6055 1 490 . 1 1 71 71 ILE H H 1 9.32 0.014 . 1 . . . . . . . . 6055 1 491 . 1 1 71 71 ILE HA H 1 3.96 0.014 . 1 . . . . . . . . 6055 1 492 . 1 1 71 71 ILE HB H 1 1.96 0.014 . 1 . . . . . . . . 6055 1 493 . 1 1 71 71 ILE HG12 H 1 1.85 0.014 . 2 . . . . . . . . 6055 1 494 . 1 1 71 71 ILE HG13 H 1 1.86 0.014 . 2 . . . . . . . . 6055 1 495 . 1 1 71 71 ILE HG21 H 1 0.86 0.014 . 1 . . . . . . . . 6055 1 496 . 1 1 71 71 ILE HG22 H 1 0.86 0.014 . 1 . . . . . . . . 6055 1 497 . 1 1 71 71 ILE HG23 H 1 0.86 0.014 . 1 . . . . . . . . 6055 1 498 . 1 1 71 71 ILE HD11 H 1 0.94 0.014 . 1 . . . . . . . . 6055 1 499 . 1 1 71 71 ILE HD12 H 1 0.94 0.014 . 1 . . . . . . . . 6055 1 500 . 1 1 71 71 ILE HD13 H 1 0.94 0.014 . 1 . . . . . . . . 6055 1 501 . 1 1 71 71 ILE C C 13 176.32 0.14 . 1 . . . . . . . . 6055 1 502 . 1 1 71 71 ILE CA C 13 63.27 0.14 . 1 . . . . . . . . 6055 1 503 . 1 1 71 71 ILE CB C 13 39.34 0.14 . 1 . . . . . . . . 6055 1 504 . 1 1 71 71 ILE CG1 C 13 29.52 0.14 . 2 . . . . . . . . 6055 1 505 . 1 1 71 71 ILE CG2 C 13 19.04 0.14 . 2 . . . . . . . . 6055 1 506 . 1 1 71 71 ILE CD1 C 13 16.03 0.14 . 2 . . . . . . . . 6055 1 507 . 1 1 71 71 ILE N N 15 122.86 0.26 . 1 . . . . . . . . 6055 1 508 . 1 1 72 72 ILE H H 1 8.84 0.014 . 1 . . . . . . . . 6055 1 509 . 1 1 72 72 ILE HA H 1 4.60 0.014 . 1 . . . . . . . . 6055 1 510 . 1 1 72 72 ILE HB H 1 2.04 0.014 . 1 . . . . . . . . 6055 1 511 . 1 1 72 72 ILE HG12 H 1 1.03 0.014 . 1 . . . . . . . . 6055 1 512 . 1 1 72 72 ILE HG13 H 1 1.03 0.014 . 1 . . . . . . . . 6055 1 513 . 1 1 72 72 ILE HG21 H 1 0.88 0.014 . 1 . . . . . . . . 6055 1 514 . 1 1 72 72 ILE HG22 H 1 0.88 0.014 . 1 . . . . . . . . 6055 1 515 . 1 1 72 72 ILE HG23 H 1 0.88 0.014 . 1 . . . . . . . . 6055 1 516 . 1 1 72 72 ILE HD11 H 1 0.75 0.014 . 1 . . . . . . . . 6055 1 517 . 1 1 72 72 ILE HD12 H 1 0.75 0.014 . 1 . . . . . . . . 6055 1 518 . 1 1 72 72 ILE HD13 H 1 0.75 0.014 . 1 . . . . . . . . 6055 1 519 . 1 1 72 72 ILE C C 13 174.10 0.14 . 1 . . . . . . . . 6055 1 520 . 1 1 72 72 ILE CA C 13 60.24 0.14 . 1 . . . . . . . . 6055 1 521 . 1 1 72 72 ILE CB C 13 40.47 0.14 . 1 . . . . . . . . 6055 1 522 . 1 1 72 72 ILE CG1 C 13 26.50 0.14 . 2 . . . . . . . . 6055 1 523 . 1 1 72 72 ILE CG2 C 13 19.58 0.14 . 2 . . . . . . . . 6055 1 524 . 1 1 72 72 ILE CD1 C 13 14.69 0.14 . 2 . . . . . . . . 6055 1 525 . 1 1 72 72 ILE N N 15 118.22 0.26 . 1 . . . . . . . . 6055 1 526 . 1 1 73 73 GLY H H 1 7.42 0.014 . 1 . . . . . . . . 6055 1 527 . 1 1 73 73 GLY HA2 H 1 5.01 0.014 . 2 . . . . . . . . 6055 1 528 . 1 1 73 73 GLY HA3 H 1 4.52 0.014 . 2 . . . . . . . . 6055 1 529 . 1 1 73 73 GLY CA C 13 47.01 0.14 . 1 . . . . . . . . 6055 1 530 . 1 1 73 73 GLY N N 15 107.52 0.26 . 1 . . . . . . . . 6055 1 531 . 1 1 74 74 TYR H H 1 8.22 0.014 . 1 . . . . . . . . 6055 1 532 . 1 1 74 74 TYR N N 15 126.89 0.26 . 1 . . . . . . . . 6055 1 533 . 1 1 75 75 GLY HA2 H 1 3.70 0.014 . 2 . . . . . . . . 6055 1 534 . 1 1 75 75 GLY HA3 H 1 3.40 0.014 . 2 . . . . . . . . 6055 1 535 . 1 1 75 75 GLY C C 13 173.46 0.14 . 1 . . . . . . . . 6055 1 536 . 1 1 75 75 GLY CA C 13 47.55 0.14 . 1 . . . . . . . . 6055 1 537 . 1 1 76 76 LEU H H 1 7.00 0.014 . 1 . . . . . . . . 6055 1 538 . 1 1 76 76 LEU HA H 1 4.58 0.014 . 1 . . . . . . . . 6055 1 539 . 1 1 76 76 LEU HB2 H 1 1.04 0.014 . 1 . . . . . . . . 6055 1 540 . 1 1 76 76 LEU HB3 H 1 1.04 0.014 . 1 . . . . . . . . 6055 1 541 . 1 1 76 76 LEU HG H 1 1.16 0.014 . 1 . . . . . . . . 6055 1 542 . 1 1 76 76 LEU HD11 H 1 0.41 0.014 . 2 . . . . . . . . 6055 1 543 . 1 1 76 76 LEU HD12 H 1 0.41 0.014 . 2 . . . . . . . . 6055 1 544 . 1 1 76 76 LEU HD13 H 1 0.41 0.014 . 2 . . . . . . . . 6055 1 545 . 1 1 76 76 LEU HD21 H 1 0.56 0.014 . 2 . . . . . . . . 6055 1 546 . 1 1 76 76 LEU HD22 H 1 0.56 0.014 . 2 . . . . . . . . 6055 1 547 . 1 1 76 76 LEU HD23 H 1 0.56 0.014 . 2 . . . . . . . . 6055 1 548 . 1 1 76 76 LEU C C 13 174.84 0.14 . 1 . . . . . . . . 6055 1 549 . 1 1 76 76 LEU CA C 13 53.18 0.14 . 1 . . . . . . . . 6055 1 550 . 1 1 76 76 LEU CB C 13 44.01 0.14 . 1 . . . . . . . . 6055 1 551 . 1 1 76 76 LEU CG C 13 26.71 0.14 . 1 . . . . . . . . 6055 1 552 . 1 1 76 76 LEU CD1 C 13 25.40 0.14 . 2 . . . . . . . . 6055 1 553 . 1 1 76 76 LEU CD2 C 13 25.4 0.14 . 2 . . . . . . . . 6055 1 554 . 1 1 76 76 LEU N N 15 126.18 0.26 . 1 . . . . . . . . 6055 1 555 . 1 1 77 77 THR H H 1 9.15 0.014 . 1 . . . . . . . . 6055 1 556 . 1 1 77 77 THR HA H 1 5.64 0.014 . 1 . . . . . . . . 6055 1 557 . 1 1 77 77 THR HB H 1 3.93 0.014 . 1 . . . . . . . . 6055 1 558 . 1 1 77 77 THR HG21 H 1 1.39 0.014 . 1 . . . . . . . . 6055 1 559 . 1 1 77 77 THR HG22 H 1 1.39 0.014 . 1 . . . . . . . . 6055 1 560 . 1 1 77 77 THR HG23 H 1 1.39 0.014 . 1 . . . . . . . . 6055 1 561 . 1 1 77 77 THR CA C 13 57.76 0.14 . 1 . . . . . . . . 6055 1 562 . 1 1 77 77 THR CB C 13 69.20 0.14 . 1 . . . . . . . . 6055 1 563 . 1 1 77 77 THR CG2 C 13 22.33 0.14 . 2 . . . . . . . . 6055 1 564 . 1 1 77 77 THR N N 15 118.95 0.26 . 1 . . . . . . . . 6055 1 565 . 1 1 78 78 LEU H H 1 8.21 0.014 . 1 . . . . . . . . 6055 1 566 . 1 1 78 78 LEU HA H 1 4.66 0.014 . 1 . . . . . . . . 6055 1 567 . 1 1 78 78 LEU HB2 H 1 1.64 0.014 . 2 . . . . . . . . 6055 1 568 . 1 1 78 78 LEU HB3 H 1 1.82 0.014 . 2 . . . . . . . . 6055 1 569 . 1 1 78 78 LEU HG H 1 2.02 0.014 . 1 . . . . . . . . 6055 1 570 . 1 1 78 78 LEU HD11 H 1 0.80 0.014 . 2 . . . . . . . . 6055 1 571 . 1 1 78 78 LEU HD12 H 1 0.80 0.014 . 2 . . . . . . . . 6055 1 572 . 1 1 78 78 LEU HD13 H 1 0.80 0.014 . 2 . . . . . . . . 6055 1 573 . 1 1 78 78 LEU HD21 H 1 0.73 0.014 . 2 . . . . . . . . 6055 1 574 . 1 1 78 78 LEU HD22 H 1 0.73 0.014 . 2 . . . . . . . . 6055 1 575 . 1 1 78 78 LEU HD23 H 1 0.73 0.014 . 2 . . . . . . . . 6055 1 576 . 1 1 78 78 LEU C C 13 178.18 0.14 . 1 . . . . . . . . 6055 1 577 . 1 1 78 78 LEU CA C 13 54.18 0.14 . 1 . . . . . . . . 6055 1 578 . 1 1 78 78 LEU CB C 13 41.87 0.14 . 1 . . . . . . . . 6055 1 579 . 1 1 78 78 LEU CG C 13 27.17 0.14 . 1 . . . . . . . . 6055 1 580 . 1 1 78 78 LEU CD1 C 13 22.43 0.14 . 2 . . . . . . . . 6055 1 581 . 1 1 78 78 LEU CD2 C 13 24.28 0.14 . 2 . . . . . . . . 6055 1 582 . 1 1 78 78 LEU N N 15 122.68 0.26 . 1 . . . . . . . . 6055 1 583 . 1 1 79 79 ARG H H 1 8.66 0.014 . 1 . . . . . . . . 6055 1 584 . 1 1 79 79 ARG HA H 1 4.22 0.014 . 1 . . . . . . . . 6055 1 585 . 1 1 79 79 ARG HB2 H 1 1.55 0.014 . 2 . . . . . . . . 6055 1 586 . 1 1 79 79 ARG HB3 H 1 1.67 0.014 . 2 . . . . . . . . 6055 1 587 . 1 1 79 79 ARG HG2 H 1 2.00 0.014 . 2 . . . . . . . . 6055 1 588 . 1 1 79 79 ARG HG3 H 1 1.55 0.014 . 2 . . . . . . . . 6055 1 589 . 1 1 79 79 ARG HD2 H 1 2.77 0.014 . 1 . . . . . . . . 6055 1 590 . 1 1 79 79 ARG HD3 H 1 2.77 0.014 . 1 . . . . . . . . 6055 1 591 . 1 1 79 79 ARG C C 13 173.58 0.14 . 1 . . . . . . . . 6055 1 592 . 1 1 79 79 ARG CA C 13 55.05 0.14 . 1 . . . . . . . . 6055 1 593 . 1 1 79 79 ARG CB C 13 31.16 0.14 . 1 . . . . . . . . 6055 1 594 . 1 1 79 79 ARG CG C 13 27.31 0.14 . 1 . . . . . . . . 6055 1 595 . 1 1 79 79 ARG CD C 13 43.42 0.14 . 1 . . . . . . . . 6055 1 596 . 1 1 79 79 ARG N N 15 123.59 0.26 . 1 . . . . . . . . 6055 1 597 . 1 1 80 80 GLU H H 1 7.72 0.014 . 1 . . . . . . . . 6055 1 598 . 1 1 80 80 GLU HA H 1 4.02 0.014 . 1 . . . . . . . . 6055 1 599 . 1 1 80 80 GLU HB2 H 1 1.81 0.014 . 2 . . . . . . . . 6055 1 600 . 1 1 80 80 GLU HB3 H 1 1.50 0.014 . 2 . . . . . . . . 6055 1 601 . 1 1 80 80 GLU HG2 H 1 1.94 0.014 . 2 . . . . . . . . 6055 1 602 . 1 1 80 80 GLU HG3 H 1 1.85 0.014 . 2 . . . . . . . . 6055 1 603 . 1 1 80 80 GLU C C 13 175.86 0.14 . 1 . . . . . . . . 6055 1 604 . 1 1 80 80 GLU CA C 13 57.51 0.14 . 1 . . . . . . . . 6055 1 605 . 1 1 80 80 GLU CB C 13 30.07 0.14 . 1 . . . . . . . . 6055 1 606 . 1 1 80 80 GLU CG C 13 35.91 0.14 . 1 . . . . . . . . 6055 1 607 . 1 1 80 80 GLU N N 15 122.30 0.26 . 1 . . . . . . . . 6055 1 608 . 1 1 81 81 THR H H 1 6.30 0.014 . 1 . . . . . . . . 6055 1 609 . 1 1 81 81 THR HA H 1 4.63 0.014 . 1 . . . . . . . . 6055 1 610 . 1 1 81 81 THR HB H 1 4.86 0.014 . 1 . . . . . . . . 6055 1 611 . 1 1 81 81 THR HG21 H 1 1.33 0.014 . 1 . . . . . . . . 6055 1 612 . 1 1 81 81 THR HG22 H 1 1.33 0.014 . 1 . . . . . . . . 6055 1 613 . 1 1 81 81 THR HG23 H 1 1.33 0.014 . 1 . . . . . . . . 6055 1 614 . 1 1 81 81 THR C C 13 174.06 0.14 . 1 . . . . . . . . 6055 1 615 . 1 1 81 81 THR CA C 13 58.94 0.14 . 1 . . . . . . . . 6055 1 616 . 1 1 81 81 THR CB C 13 72.99 0.14 . 1 . . . . . . . . 6055 1 617 . 1 1 81 81 THR CG2 C 13 22.04 0.14 . 2 . . . . . . . . 6055 1 618 . 1 1 81 81 THR N N 15 115.17 0.26 . 1 . . . . . . . . 6055 1 619 . 1 1 82 82 SER H H 1 8.40 0.014 . 1 . . . . . . . . 6055 1 620 . 1 1 82 82 SER HA H 1 4.31 0.014 . 1 . . . . . . . . 6055 1 621 . 1 1 82 82 SER HB2 H 1 3.63 0.014 . 2 . . . . . . . . 6055 1 622 . 1 1 82 82 SER HB3 H 1 3.30 0.014 . 2 . . . . . . . . 6055 1 623 . 1 1 82 82 SER C C 13 173.79 0.14 . 1 . . . . . . . . 6055 1 624 . 1 1 82 82 SER CA C 13 59.34 0.14 . 1 . . . . . . . . 6055 1 625 . 1 1 82 82 SER CB C 13 63.00 0.14 . 1 . . . . . . . . 6055 1 626 . 1 1 82 82 SER N N 15 110.52 0.26 . 1 . . . . . . . . 6055 1 627 . 1 1 83 83 TYR H H 1 8.93 0.014 . 1 . . . . . . . . 6055 1 628 . 1 1 83 83 TYR HA H 1 4.83 0.014 . 1 . . . . . . . . 6055 1 629 . 1 1 83 83 TYR HB2 H 1 2.53 0.014 . 2 . . . . . . . . 6055 1 630 . 1 1 83 83 TYR HB3 H 1 3.27 0.014 . 2 . . . . . . . . 6055 1 631 . 1 1 83 83 TYR C C 13 172.88 0.14 . 1 . . . . . . . . 6055 1 632 . 1 1 83 83 TYR CA C 13 57.32 0.14 . 1 . . . . . . . . 6055 1 633 . 1 1 83 83 TYR CB C 13 38.30 0.14 . 1 . . . . . . . . 6055 1 634 . 1 1 83 83 TYR N N 15 125.27 0.26 . 1 . . . . . . . . 6055 1 635 . 1 1 84 84 VAL H H 1 8.87 0.014 . 1 . . . . . . . . 6055 1 636 . 1 1 84 84 VAL HA H 1 4.07 0.014 . 1 . . . . . . . . 6055 1 637 . 1 1 84 84 VAL HB H 1 2.42 0.014 . 1 . . . . . . . . 6055 1 638 . 1 1 84 84 VAL HG11 H 1 0.86 0.014 . 2 . . . . . . . . 6055 1 639 . 1 1 84 84 VAL HG12 H 1 0.86 0.014 . 2 . . . . . . . . 6055 1 640 . 1 1 84 84 VAL HG13 H 1 0.86 0.014 . 2 . . . . . . . . 6055 1 641 . 1 1 84 84 VAL HG21 H 1 1.12 0.014 . 2 . . . . . . . . 6055 1 642 . 1 1 84 84 VAL HG22 H 1 1.12 0.014 . 2 . . . . . . . . 6055 1 643 . 1 1 84 84 VAL HG23 H 1 1.12 0.014 . 2 . . . . . . . . 6055 1 644 . 1 1 84 84 VAL C C 13 174.06 0.14 . 1 . . . . . . . . 6055 1 645 . 1 1 84 84 VAL CA C 13 63.84 0.14 . 1 . . . . . . . . 6055 1 646 . 1 1 84 84 VAL CB C 13 31.23 0.14 . 1 . . . . . . . . 6055 1 647 . 1 1 84 84 VAL CG1 C 13 21.99 0.14 . 1 . . . . . . . . 6055 1 648 . 1 1 84 84 VAL CG2 C 13 21.99 0.14 . 1 . . . . . . . . 6055 1 649 . 1 1 84 84 VAL N N 15 126.20 0.26 . 1 . . . . . . . . 6055 1 650 . 1 1 85 85 PHE H H 1 8.93 0.014 . 1 . . . . . . . . 6055 1 651 . 1 1 85 85 PHE HA H 1 4.68 0.014 . 1 . . . . . . . . 6055 1 652 . 1 1 85 85 PHE HB2 H 1 2.25 0.014 . 2 . . . . . . . . 6055 1 653 . 1 1 85 85 PHE HB3 H 1 2.26 0.014 . 2 . . . . . . . . 6055 1 654 . 1 1 85 85 PHE C C 13 172.29 0.14 . 1 . . . . . . . . 6055 1 655 . 1 1 85 85 PHE CA C 13 57.25 0.14 . 1 . . . . . . . . 6055 1 656 . 1 1 85 85 PHE CB C 13 41.95 0.14 . 1 . . . . . . . . 6055 1 657 . 1 1 85 85 PHE N N 15 132.27 0.26 . 1 . . . . . . . . 6055 1 658 . 1 1 86 86 GLU H H 1 8.58 0.014 . 1 . . . . . . . . 6055 1 659 . 1 1 86 86 GLU HA H 1 5.06 0.014 . 1 . . . . . . . . 6055 1 660 . 1 1 86 86 GLU HB2 H 1 1.96 0.014 . 2 . . . . . . . . 6055 1 661 . 1 1 86 86 GLU HB3 H 1 1.99 0.014 . 2 . . . . . . . . 6055 1 662 . 1 1 86 86 GLU HG2 H 1 2.14 0.014 . 2 . . . . . . . . 6055 1 663 . 1 1 86 86 GLU HG3 H 1 1.92 0.014 . 2 . . . . . . . . 6055 1 664 . 1 1 86 86 GLU C C 13 175.95 0.14 . 1 . . . . . . . . 6055 1 665 . 1 1 86 86 GLU CA C 13 55.81 0.14 . 1 . . . . . . . . 6055 1 666 . 1 1 86 86 GLU CB C 13 31.53 0.14 . 1 . . . . . . . . 6055 1 667 . 1 1 86 86 GLU CG C 13 37.77 0.14 . 1 . . . . . . . . 6055 1 668 . 1 1 86 86 GLU N N 15 124.60 0.26 . 1 . . . . . . . . 6055 1 669 . 1 1 87 87 ILE H H 1 8.07 0.014 . 1 . . . . . . . . 6055 1 670 . 1 1 87 87 ILE HA H 1 4.42 0.014 . 1 . . . . . . . . 6055 1 671 . 1 1 87 87 ILE HB H 1 1.61 0.014 . 1 . . . . . . . . 6055 1 672 . 1 1 87 87 ILE HG12 H 1 0.94 0.014 . 2 . . . . . . . . 6055 1 673 . 1 1 87 87 ILE HG13 H 1 1.55 0.014 . 2 . . . . . . . . 6055 1 674 . 1 1 87 87 ILE HG21 H 1 0.71 0.014 . 1 . . . . . . . . 6055 1 675 . 1 1 87 87 ILE HG22 H 1 0.71 0.014 . 1 . . . . . . . . 6055 1 676 . 1 1 87 87 ILE HG23 H 1 0.71 0.014 . 1 . . . . . . . . 6055 1 677 . 1 1 87 87 ILE HD11 H 1 0.88 0.014 . 1 . . . . . . . . 6055 1 678 . 1 1 87 87 ILE HD12 H 1 0.88 0.014 . 1 . . . . . . . . 6055 1 679 . 1 1 87 87 ILE HD13 H 1 0.88 0.014 . 1 . . . . . . . . 6055 1 680 . 1 1 87 87 ILE C C 13 174.83 0.14 . 1 . . . . . . . . 6055 1 681 . 1 1 87 87 ILE CA C 13 58.64 0.14 . 1 . . . . . . . . 6055 1 682 . 1 1 87 87 ILE CB C 13 41.02 0.14 . 1 . . . . . . . . 6055 1 683 . 1 1 87 87 ILE CG1 C 13 25.95 0.14 . 2 . . . . . . . . 6055 1 684 . 1 1 87 87 ILE CG2 C 13 18.26 0.14 . 2 . . . . . . . . 6055 1 685 . 1 1 87 87 ILE CD1 C 13 14.66 0.14 . 2 . . . . . . . . 6055 1 686 . 1 1 87 87 ILE N N 15 120.59 0.26 . 1 . . . . . . . . 6055 1 687 . 1 1 88 88 ASP H H 1 9.08 0.014 . 1 . . . . . . . . 6055 1 688 . 1 1 88 88 ASP HA H 1 4.12 0.014 . 1 . . . . . . . . 6055 1 689 . 1 1 88 88 ASP HB2 H 1 2.81 0.014 . 2 . . . . . . . . 6055 1 690 . 1 1 88 88 ASP HB3 H 1 2.76 0.014 . 2 . . . . . . . . 6055 1 691 . 1 1 88 88 ASP C C 13 174.84 0.14 . 1 . . . . . . . . 6055 1 692 . 1 1 88 88 ASP CA C 13 56.19 0.14 . 1 . . . . . . . . 6055 1 693 . 1 1 88 88 ASP CB C 13 39.39 0.14 . 1 . . . . . . . . 6055 1 694 . 1 1 88 88 ASP N N 15 123.92 0.26 . 1 . . . . . . . . 6055 1 695 . 1 1 89 89 ASP H H 1 8.47 0.014 . 1 . . . . . . . . 6055 1 696 . 1 1 89 89 ASP HA H 1 4.44 0.014 . 1 . . . . . . . . 6055 1 697 . 1 1 89 89 ASP HB2 H 1 2.91 0.014 . 2 . . . . . . . . 6055 1 698 . 1 1 89 89 ASP HB3 H 1 2.69 0.014 . 2 . . . . . . . . 6055 1 699 . 1 1 89 89 ASP C C 13 175.33 0.14 . 1 . . . . . . . . 6055 1 700 . 1 1 89 89 ASP CA C 13 54.30 0.14 . 1 . . . . . . . . 6055 1 701 . 1 1 89 89 ASP CB C 13 39.95 0.14 . 1 . . . . . . . . 6055 1 702 . 1 1 89 89 ASP N N 15 116.89 0.26 . 1 . . . . . . . . 6055 1 703 . 1 1 90 90 ARG H H 1 8.42 0.014 . 1 . . . . . . . . 6055 1 704 . 1 1 90 90 ARG HA H 1 4.61 0.014 . 1 . . . . . . . . 6055 1 705 . 1 1 90 90 ARG HB2 H 1 1.72 0.014 . 2 . . . . . . . . 6055 1 706 . 1 1 90 90 ARG HB3 H 1 1.98 0.014 . 2 . . . . . . . . 6055 1 707 . 1 1 90 90 ARG HG2 H 1 1.64 0.014 . 1 . . . . . . . . 6055 1 708 . 1 1 90 90 ARG HG3 H 1 1.64 0.014 . 1 . . . . . . . . 6055 1 709 . 1 1 90 90 ARG HD2 H 1 3.21 0.014 . 1 . . . . . . . . 6055 1 710 . 1 1 90 90 ARG HD3 H 1 3.21 0.014 . 1 . . . . . . . . 6055 1 711 . 1 1 90 90 ARG C C 13 174.06 0.14 . 1 . . . . . . . . 6055 1 712 . 1 1 90 90 ARG CA C 13 55.04 0.14 . 1 . . . . . . . . 6055 1 713 . 1 1 90 90 ARG CB C 13 32.15 0.14 . 1 . . . . . . . . 6055 1 714 . 1 1 90 90 ARG CG C 13 27.01 0.14 . 1 . . . . . . . . 6055 1 715 . 1 1 90 90 ARG CD C 13 43.22 0.14 . 1 . . . . . . . . 6055 1 716 . 1 1 90 90 ARG N N 15 120.28 0.26 . 1 . . . . . . . . 6055 1 717 . 1 1 91 91 ARG H H 1 8.51 0.014 . 1 . . . . . . . . 6055 1 718 . 1 1 91 91 ARG HA H 1 4.21 0.014 . 1 . . . . . . . . 6055 1 719 . 1 1 91 91 ARG HB2 H 1 1.74 0.014 . 2 . . . . . . . . 6055 1 720 . 1 1 91 91 ARG HB3 H 1 1.68 0.014 . 2 . . . . . . . . 6055 1 721 . 1 1 91 91 ARG HG2 H 1 1.27 0.014 . 2 . . . . . . . . 6055 1 722 . 1 1 91 91 ARG HG3 H 1 1.17 0.014 . 2 . . . . . . . . 6055 1 723 . 1 1 91 91 ARG HD2 H 1 3.15 0.014 . 1 . . . . . . . . 6055 1 724 . 1 1 91 91 ARG HD3 H 1 3.15 0.014 . 1 . . . . . . . . 6055 1 725 . 1 1 91 91 ARG C C 13 173.44 0.14 . 1 . . . . . . . . 6055 1 726 . 1 1 91 91 ARG CA C 13 56.57 0.14 . 1 . . . . . . . . 6055 1 727 . 1 1 91 91 ARG CB C 13 30.70 0.14 . 1 . . . . . . . . 6055 1 728 . 1 1 91 91 ARG CG C 13 27.87 0.14 . 1 . . . . . . . . 6055 1 729 . 1 1 91 91 ARG CD C 13 43.54 0.14 . 1 . . . . . . . . 6055 1 730 . 1 1 91 91 ARG N N 15 124.16 0.26 . 1 . . . . . . . . 6055 1 731 . 1 1 92 92 LEU H H 1 7.77 0.014 . 1 . . . . . . . . 6055 1 732 . 1 1 92 92 LEU HA H 1 4.57 0.014 . 1 . . . . . . . . 6055 1 733 . 1 1 92 92 LEU HB2 H 1 1.74 0.014 . 2 . . . . . . . . 6055 1 734 . 1 1 92 92 LEU HB3 H 1 2.23 0.014 . 2 . . . . . . . . 6055 1 735 . 1 1 92 92 LEU HG H 1 1.72 0.014 . 1 . . . . . . . . 6055 1 736 . 1 1 92 92 LEU HD11 H 1 0.97 0.014 . 2 . . . . . . . . 6055 1 737 . 1 1 92 92 LEU HD12 H 1 0.97 0.014 . 2 . . . . . . . . 6055 1 738 . 1 1 92 92 LEU HD13 H 1 0.97 0.014 . 2 . . . . . . . . 6055 1 739 . 1 1 92 92 LEU HD21 H 1 0.89 0.014 . 2 . . . . . . . . 6055 1 740 . 1 1 92 92 LEU HD22 H 1 0.89 0.014 . 2 . . . . . . . . 6055 1 741 . 1 1 92 92 LEU HD23 H 1 0.89 0.014 . 2 . . . . . . . . 6055 1 742 . 1 1 92 92 LEU C C 13 172.88 0.14 . 1 . . . . . . . . 6055 1 743 . 1 1 92 92 LEU CA C 13 52.92 0.14 . 1 . . . . . . . . 6055 1 744 . 1 1 92 92 LEU CB C 13 44.05 0.14 . 1 . . . . . . . . 6055 1 745 . 1 1 92 92 LEU CG C 13 28.42 0.14 . 1 . . . . . . . . 6055 1 746 . 1 1 92 92 LEU CD1 C 13 26.76 0.14 . 2 . . . . . . . . 6055 1 747 . 1 1 92 92 LEU CD2 C 13 24.85 0.14 . 2 . . . . . . . . 6055 1 748 . 1 1 92 92 LEU N N 15 129.08 0.26 . 1 . . . . . . . . 6055 1 749 . 1 1 93 93 TYR H H 1 8.21 0.014 . 1 . . . . . . . . 6055 1 750 . 1 1 93 93 TYR HA H 1 5.71 0.014 . 1 . . . . . . . . 6055 1 751 . 1 1 93 93 TYR HB2 H 1 3.80 0.014 . 2 . . . . . . . . 6055 1 752 . 1 1 93 93 TYR HB3 H 1 3.82 0.014 . 2 . . . . . . . . 6055 1 753 . 1 1 93 93 TYR C C 13 174.62 0.14 . 1 . . . . . . . . 6055 1 754 . 1 1 93 93 TYR CA C 13 56.33 0.14 . 1 . . . . . . . . 6055 1 755 . 1 1 93 93 TYR CB C 13 41.53 0.14 . 1 . . . . . . . . 6055 1 756 . 1 1 93 93 TYR N N 15 114.33 0.26 . 1 . . . . . . . . 6055 1 757 . 1 1 94 94 ALA H H 1 8.59 0.014 . 1 . . . . . . . . 6055 1 758 . 1 1 94 94 ALA HA H 1 5.88 0.014 . 1 . . . . . . . . 6055 1 759 . 1 1 94 94 ALA HB1 H 1 1.25 0.014 . 1 . . . . . . . . 6055 1 760 . 1 1 94 94 ALA HB2 H 1 1.25 0.014 . 1 . . . . . . . . 6055 1 761 . 1 1 94 94 ALA HB3 H 1 1.25 0.014 . 1 . . . . . . . . 6055 1 762 . 1 1 94 94 ALA C C 13 179.40 0.14 . 1 . . . . . . . . 6055 1 763 . 1 1 94 94 ALA CA C 13 48.95 0.14 . 1 . . . . . . . . 6055 1 764 . 1 1 94 94 ALA CB C 13 24.18 0.14 . 1 . . . . . . . . 6055 1 765 . 1 1 94 94 ALA N N 15 118.55 0.26 . 1 . . . . . . . . 6055 1 766 . 1 1 95 95 TRP H H 1 8.95 0.014 . 1 . . . . . . . . 6055 1 767 . 1 1 95 95 TRP HA H 1 4.81 0.014 . 1 . . . . . . . . 6055 1 768 . 1 1 95 95 TRP HB2 H 1 3.51 0.014 . 1 . . . . . . . . 6055 1 769 . 1 1 95 95 TRP HB3 H 1 3.51 0.014 . 1 . . . . . . . . 6055 1 770 . 1 1 95 95 TRP C C 13 175.88 0.14 . 1 . . . . . . . . 6055 1 771 . 1 1 95 95 TRP CA C 13 57.73 0.14 . 1 . . . . . . . . 6055 1 772 . 1 1 95 95 TRP CB C 13 31.42 0.14 . 1 . . . . . . . . 6055 1 773 . 1 1 95 95 TRP N N 15 119.55 0.26 . 1 . . . . . . . . 6055 1 774 . 1 1 96 96 CYS H H 1 7.07 0.014 . 1 . . . . . . . . 6055 1 775 . 1 1 96 96 CYS HA H 1 4.26 0.014 . 1 . . . . . . . . 6055 1 776 . 1 1 96 96 CYS HB2 H 1 3.56 0.014 . 2 . . . . . . . . 6055 1 777 . 1 1 96 96 CYS HB3 H 1 3.74 0.014 . 2 . . . . . . . . 6055 1 778 . 1 1 96 96 CYS C C 13 174.28 0.14 . 1 . . . . . . . . 6055 1 779 . 1 1 96 96 CYS CA C 13 56.95 0.14 . 1 . . . . . . . . 6055 1 780 . 1 1 96 96 CYS CB C 13 37.97 0.14 . 1 . . . . . . . . 6055 1 781 . 1 1 96 96 CYS N N 15 107.98 0.26 . 1 . . . . . . . . 6055 1 782 . 1 1 97 97 ALA H H 1 6.57 0.014 . 1 . . . . . . . . 6055 1 783 . 1 1 97 97 ALA HA H 1 2.89 0.014 . 1 . . . . . . . . 6055 1 784 . 1 1 97 97 ALA HB1 H 1 -0.19 0.014 . 1 . . . . . . . . 6055 1 785 . 1 1 97 97 ALA HB2 H 1 -0.19 0.014 . 1 . . . . . . . . 6055 1 786 . 1 1 97 97 ALA HB3 H 1 -0.19 0.014 . 1 . . . . . . . . 6055 1 787 . 1 1 97 97 ALA C C 13 179.94 0.14 . 1 . . . . . . . . 6055 1 788 . 1 1 97 97 ALA CA C 13 54.75 0.14 . 1 . . . . . . . . 6055 1 789 . 1 1 97 97 ALA CB C 13 17.16 0.14 . 1 . . . . . . . . 6055 1 790 . 1 1 97 97 ALA N N 15 117.18 0.26 . 1 . . . . . . . . 6055 1 791 . 1 1 98 98 LEU H H 1 6.50 0.014 . 1 . . . . . . . . 6055 1 792 . 1 1 98 98 LEU HA H 1 3.57 0.014 . 1 . . . . . . . . 6055 1 793 . 1 1 98 98 LEU HB2 H 1 1.74 0.014 . 2 . . . . . . . . 6055 1 794 . 1 1 98 98 LEU HB3 H 1 1.75 0.014 . 2 . . . . . . . . 6055 1 795 . 1 1 98 98 LEU HG H 1 1.51 0.014 . 1 . . . . . . . . 6055 1 796 . 1 1 98 98 LEU HD11 H 1 0.56 0.014 . 2 . . . . . . . . 6055 1 797 . 1 1 98 98 LEU HD12 H 1 0.56 0.014 . 2 . . . . . . . . 6055 1 798 . 1 1 98 98 LEU HD13 H 1 0.56 0.014 . 2 . . . . . . . . 6055 1 799 . 1 1 98 98 LEU C C 13 177.53 0.14 . 1 . . . . . . . . 6055 1 800 . 1 1 98 98 LEU CA C 13 57.73 0.14 . 1 . . . . . . . . 6055 1 801 . 1 1 98 98 LEU CB C 13 42.13 0.14 . 1 . . . . . . . . 6055 1 802 . 1 1 98 98 LEU CG C 13 25.67 0.14 . 1 . . . . . . . . 6055 1 803 . 1 1 98 98 LEU N N 15 117.28 0.26 . 1 . . . . . . . . 6055 1 804 . 1 1 99 99 ASP H H 1 7.43 0.014 . 1 . . . . . . . . 6055 1 805 . 1 1 99 99 ASP HA H 1 3.57 0.014 . 1 . . . . . . . . 6055 1 806 . 1 1 99 99 ASP HB2 H 1 2.55 0.014 . 2 . . . . . . . . 6055 1 807 . 1 1 99 99 ASP HB3 H 1 2.09 0.014 . 2 . . . . . . . . 6055 1 808 . 1 1 99 99 ASP C C 13 175.57 0.14 . 1 . . . . . . . . 6055 1 809 . 1 1 99 99 ASP CA C 13 55.63 0.14 . 1 . . . . . . . . 6055 1 810 . 1 1 99 99 ASP CB C 13 38.81 0.14 . 1 . . . . . . . . 6055 1 811 . 1 1 99 99 ASP N N 15 119.83 0.26 . 1 . . . . . . . . 6055 1 812 . 1 1 100 100 THR H H 1 6.67 0.014 . 1 . . . . . . . . 6055 1 813 . 1 1 100 100 THR HA H 1 3.82 0.014 . 1 . . . . . . . . 6055 1 814 . 1 1 100 100 THR HB H 1 4.57 0.014 . 1 . . . . . . . . 6055 1 815 . 1 1 100 100 THR HG21 H 1 1.33 0.014 . 1 . . . . . . . . 6055 1 816 . 1 1 100 100 THR HG22 H 1 1.33 0.014 . 1 . . . . . . . . 6055 1 817 . 1 1 100 100 THR HG23 H 1 1.33 0.014 . 1 . . . . . . . . 6055 1 818 . 1 1 100 100 THR C C 13 172.39 0.14 . 1 . . . . . . . . 6055 1 819 . 1 1 100 100 THR CA C 13 65.09 0.14 . 1 . . . . . . . . 6055 1 820 . 1 1 100 100 THR CB C 13 67.68 0.14 . 1 . . . . . . . . 6055 1 821 . 1 1 100 100 THR CG2 C 13 23.22 0.14 . 2 . . . . . . . . 6055 1 822 . 1 1 100 100 THR N N 15 106.72 0.26 . 1 . . . . . . . . 6055 1 823 . 1 1 101 101 LEU H H 1 6.75 0.014 . 1 . . . . . . . . 6055 1 824 . 1 1 101 101 LEU HA H 1 4.59 0.014 . 1 . . . . . . . . 6055 1 825 . 1 1 101 101 LEU C C 13 179.30 0.14 . 1 . . . . . . . . 6055 1 826 . 1 1 101 101 LEU CA C 13 55.27 0.14 . 1 . . . . . . . . 6055 1 827 . 1 1 101 101 LEU CB C 13 42.29 0.14 . 1 . . . . . . . . 6055 1 828 . 1 1 101 101 LEU N N 15 112.92 0.26 . 1 . . . . . . . . 6055 1 829 . 1 1 102 102 ILE H H 1 7.21 0.014 . 1 . . . . . . . . 6055 1 830 . 1 1 102 102 ILE HA H 1 4.07 0.014 . 1 . . . . . . . . 6055 1 831 . 1 1 102 102 ILE HB H 1 1.96 0.014 . 1 . . . . . . . . 6055 1 832 . 1 1 102 102 ILE HG12 H 1 0.92 0.014 . 1 . . . . . . . . 6055 1 833 . 1 1 102 102 ILE HG13 H 1 0.92 0.014 . 1 . . . . . . . . 6055 1 834 . 1 1 102 102 ILE HD11 H 1 0.44 0.014 . 1 . . . . . . . . 6055 1 835 . 1 1 102 102 ILE HD12 H 1 0.44 0.014 . 1 . . . . . . . . 6055 1 836 . 1 1 102 102 ILE HD13 H 1 0.44 0.014 . 1 . . . . . . . . 6055 1 837 . 1 1 102 102 ILE C C 13 177.48 0.14 . 1 . . . . . . . . 6055 1 838 . 1 1 102 102 ILE CA C 13 63.16 0.14 . 1 . . . . . . . . 6055 1 839 . 1 1 102 102 ILE CB C 13 39.68 0.14 . 1 . . . . . . . . 6055 1 840 . 1 1 102 102 ILE CG2 C 13 18.86 0.14 . 2 . . . . . . . . 6055 1 841 . 1 1 102 102 ILE CD1 C 13 13.32 0.14 . 2 . . . . . . . . 6055 1 842 . 1 1 102 102 ILE N N 15 115.34 0.26 . 1 . . . . . . . . 6055 1 843 . 1 1 103 103 PHE H H 1 7.46 0.014 . 1 . . . . . . . . 6055 1 844 . 1 1 103 103 PHE HA H 1 4.66 0.014 . 1 . . . . . . . . 6055 1 845 . 1 1 103 103 PHE CA C 13 58.46 0.14 . 1 . . . . . . . . 6055 1 846 . 1 1 103 103 PHE CB C 13 36.36 0.14 . 1 . . . . . . . . 6055 1 847 . 1 1 103 103 PHE N N 15 116.82 0.26 . 1 . . . . . . . . 6055 1 848 . 1 1 104 104 PRO HA H 1 4.08 0.014 . 1 . . . . . . . . 6055 1 849 . 1 1 104 104 PRO HB2 H 1 1.40 0.014 . 2 . . . . . . . . 6055 1 850 . 1 1 104 104 PRO HB3 H 1 2.12 0.014 . 2 . . . . . . . . 6055 1 851 . 1 1 104 104 PRO HG2 H 1 1.90 0.014 . 2 . . . . . . . . 6055 1 852 . 1 1 104 104 PRO HG3 H 1 1.82 0.014 . 2 . . . . . . . . 6055 1 853 . 1 1 104 104 PRO HD2 H 1 3.46 0.014 . 2 . . . . . . . . 6055 1 854 . 1 1 104 104 PRO HD3 H 1 3.60 0.014 . 2 . . . . . . . . 6055 1 855 . 1 1 104 104 PRO C C 13 178.18 0.14 . 1 . . . . . . . . 6055 1 856 . 1 1 104 104 PRO CA C 13 65.85 0.14 . 1 . . . . . . . . 6055 1 857 . 1 1 104 104 PRO CB C 13 31.25 0.14 . 1 . . . . . . . . 6055 1 858 . 1 1 104 104 PRO CG C 13 28.33 0.14 . 1 . . . . . . . . 6055 1 859 . 1 1 104 104 PRO CD C 13 49.81 0.14 . 1 . . . . . . . . 6055 1 860 . 1 1 105 105 ALA H H 1 7.82 0.014 . 1 . . . . . . . . 6055 1 861 . 1 1 105 105 ALA HA H 1 4.07 0.014 . 1 . . . . . . . . 6055 1 862 . 1 1 105 105 ALA HB1 H 1 1.69 0.014 . 1 . . . . . . . . 6055 1 863 . 1 1 105 105 ALA HB2 H 1 1.69 0.014 . 1 . . . . . . . . 6055 1 864 . 1 1 105 105 ALA HB3 H 1 1.69 0.014 . 1 . . . . . . . . 6055 1 865 . 1 1 105 105 ALA C C 13 179.74 0.14 . 1 . . . . . . . . 6055 1 866 . 1 1 105 105 ALA CA C 13 54.78 0.14 . 1 . . . . . . . . 6055 1 867 . 1 1 105 105 ALA CB C 13 19.08 0.14 . 1 . . . . . . . . 6055 1 868 . 1 1 105 105 ALA N N 15 117.13 0.26 . 1 . . . . . . . . 6055 1 869 . 1 1 106 106 LEU H H 1 7.42 0.014 . 1 . . . . . . . . 6055 1 870 . 1 1 106 106 LEU HA H 1 4.25 0.014 . 1 . . . . . . . . 6055 1 871 . 1 1 106 106 LEU HB2 H 1 2.00 0.014 . 2 . . . . . . . . 6055 1 872 . 1 1 106 106 LEU HB3 H 1 1.37 0.014 . 2 . . . . . . . . 6055 1 873 . 1 1 106 106 LEU HG H 1 1.68 0.014 . 1 . . . . . . . . 6055 1 874 . 1 1 106 106 LEU HD11 H 1 0.91 0.014 . 1 . . . . . . . . 6055 1 875 . 1 1 106 106 LEU HD12 H 1 0.91 0.014 . 1 . . . . . . . . 6055 1 876 . 1 1 106 106 LEU HD13 H 1 0.91 0.014 . 1 . . . . . . . . 6055 1 877 . 1 1 106 106 LEU HD21 H 1 0.91 0.014 . 1 . . . . . . . . 6055 1 878 . 1 1 106 106 LEU HD22 H 1 0.91 0.014 . 1 . . . . . . . . 6055 1 879 . 1 1 106 106 LEU HD23 H 1 0.91 0.014 . 1 . . . . . . . . 6055 1 880 . 1 1 106 106 LEU C C 13 178.38 0.14 . 1 . . . . . . . . 6055 1 881 . 1 1 106 106 LEU CA C 13 57.12 0.14 . 1 . . . . . . . . 6055 1 882 . 1 1 106 106 LEU CB C 13 42.46 0.14 . 1 . . . . . . . . 6055 1 883 . 1 1 106 106 LEU CG C 13 26.77 0.14 . 1 . . . . . . . . 6055 1 884 . 1 1 106 106 LEU CD1 C 13 21.37 0.14 . 1 . . . . . . . . 6055 1 885 . 1 1 106 106 LEU CD2 C 13 21.37 0.14 . 1 . . . . . . . . 6055 1 886 . 1 1 106 106 LEU N N 15 115.90 0.26 . 1 . . . . . . . . 6055 1 887 . 1 1 107 107 ILE H H 1 8.22 0.014 . 1 . . . . . . . . 6055 1 888 . 1 1 107 107 ILE HA H 1 4.21 0.014 . 1 . . . . . . . . 6055 1 889 . 1 1 107 107 ILE HB H 1 1.95 0.014 . 1 . . . . . . . . 6055 1 890 . 1 1 107 107 ILE HG12 H 1 1.40 0.014 . 2 . . . . . . . . 6055 1 891 . 1 1 107 107 ILE HG13 H 1 1.35 0.014 . 2 . . . . . . . . 6055 1 892 . 1 1 107 107 ILE HG21 H 1 0.66 0.014 . 1 . . . . . . . . 6055 1 893 . 1 1 107 107 ILE HG22 H 1 0.66 0.014 . 1 . . . . . . . . 6055 1 894 . 1 1 107 107 ILE HG23 H 1 0.66 0.014 . 1 . . . . . . . . 6055 1 895 . 1 1 107 107 ILE HD11 H 1 0.80 0.014 . 1 . . . . . . . . 6055 1 896 . 1 1 107 107 ILE HD12 H 1 0.80 0.014 . 1 . . . . . . . . 6055 1 897 . 1 1 107 107 ILE HD13 H 1 0.80 0.014 . 1 . . . . . . . . 6055 1 898 . 1 1 107 107 ILE C C 13 176.06 0.14 . 1 . . . . . . . . 6055 1 899 . 1 1 107 107 ILE CA C 13 61.64 0.14 . 1 . . . . . . . . 6055 1 900 . 1 1 107 107 ILE CB C 13 38.67 0.14 . 1 . . . . . . . . 6055 1 901 . 1 1 107 107 ILE CG1 C 13 26.87 0.14 . 2 . . . . . . . . 6055 1 902 . 1 1 107 107 ILE CG2 C 13 17.15 0.14 . 2 . . . . . . . . 6055 1 903 . 1 1 107 107 ILE CD1 C 13 14.61 0.14 . 2 . . . . . . . . 6055 1 904 . 1 1 107 107 ILE N N 15 110.45 0.26 . 1 . . . . . . . . 6055 1 905 . 1 1 108 108 GLY H H 1 8.16 0.014 . 1 . . . . . . . . 6055 1 906 . 1 1 108 108 GLY HA2 H 1 3.77 0.014 . 2 . . . . . . . . 6055 1 907 . 1 1 108 108 GLY HA3 H 1 4.01 0.014 . 2 . . . . . . . . 6055 1 908 . 1 1 108 108 GLY C C 13 174.59 0.14 . 1 . . . . . . . . 6055 1 909 . 1 1 108 108 GLY CA C 13 46.66 0.14 . 1 . . . . . . . . 6055 1 910 . 1 1 108 108 GLY N N 15 111.91 0.26 . 1 . . . . . . . . 6055 1 911 . 1 1 109 109 ARG H H 1 7.74 0.014 . 1 . . . . . . . . 6055 1 912 . 1 1 109 109 ARG HA H 1 4.73 0.014 . 1 . . . . . . . . 6055 1 913 . 1 1 109 109 ARG HB2 H 1 1.30 0.014 . 2 . . . . . . . . 6055 1 914 . 1 1 109 109 ARG HB3 H 1 1.91 0.014 . 2 . . . . . . . . 6055 1 915 . 1 1 109 109 ARG HG2 H 1 1.92 0.014 . 2 . . . . . . . . 6055 1 916 . 1 1 109 109 ARG HG3 H 1 1.53 0.014 . 2 . . . . . . . . 6055 1 917 . 1 1 109 109 ARG HD2 H 1 3.18 0.014 . 2 . . . . . . . . 6055 1 918 . 1 1 109 109 ARG HD3 H 1 3.24 0.014 . 2 . . . . . . . . 6055 1 919 . 1 1 109 109 ARG C C 13 173.57 0.14 . 1 . . . . . . . . 6055 1 920 . 1 1 109 109 ARG CA C 13 53.36 0.14 . 1 . . . . . . . . 6055 1 921 . 1 1 109 109 ARG CB C 13 34.89 0.14 . 1 . . . . . . . . 6055 1 922 . 1 1 109 109 ARG CG C 13 26.32 0.14 . 1 . . . . . . . . 6055 1 923 . 1 1 109 109 ARG CD C 13 42.42 0.14 . 1 . . . . . . . . 6055 1 924 . 1 1 109 109 ARG N N 15 117.50 0.26 . 1 . . . . . . . . 6055 1 925 . 1 1 110 110 THR H H 1 8.10 0.014 . 1 . . . . . . . . 6055 1 926 . 1 1 110 110 THR HA H 1 4.67 0.014 . 1 . . . . . . . . 6055 1 927 . 1 1 110 110 THR HB H 1 3.87 0.014 . 1 . . . . . . . . 6055 1 928 . 1 1 110 110 THR HG21 H 1 0.92 0.014 . 1 . . . . . . . . 6055 1 929 . 1 1 110 110 THR HG22 H 1 0.92 0.014 . 1 . . . . . . . . 6055 1 930 . 1 1 110 110 THR HG23 H 1 0.92 0.014 . 1 . . . . . . . . 6055 1 931 . 1 1 110 110 THR C C 13 172.93 0.14 . 1 . . . . . . . . 6055 1 932 . 1 1 110 110 THR CA C 13 63.03 0.14 . 1 . . . . . . . . 6055 1 933 . 1 1 110 110 THR CB C 13 69.28 0.14 . 1 . . . . . . . . 6055 1 934 . 1 1 110 110 THR CG2 C 13 21.79 0.14 . 2 . . . . . . . . 6055 1 935 . 1 1 110 110 THR N N 15 115.89 0.26 . 1 . . . . . . . . 6055 1 936 . 1 1 111 111 ALA H H 1 8.97 0.014 . 1 . . . . . . . . 6055 1 937 . 1 1 111 111 ALA HA H 1 4.87 0.014 . 1 . . . . . . . . 6055 1 938 . 1 1 111 111 ALA HB1 H 1 0.29 0.014 . 1 . . . . . . . . 6055 1 939 . 1 1 111 111 ALA HB2 H 1 0.29 0.014 . 1 . . . . . . . . 6055 1 940 . 1 1 111 111 ALA HB3 H 1 0.29 0.014 . 1 . . . . . . . . 6055 1 941 . 1 1 111 111 ALA C C 13 175.69 0.14 . 1 . . . . . . . . 6055 1 942 . 1 1 111 111 ALA CA C 13 49.72 0.14 . 1 . . . . . . . . 6055 1 943 . 1 1 111 111 ALA CB C 13 23.73 0.14 . 1 . . . . . . . . 6055 1 944 . 1 1 111 111 ALA N N 15 129.38 0.26 . 1 . . . . . . . . 6055 1 945 . 1 1 112 112 ARG H H 1 8.64 0.014 . 1 . . . . . . . . 6055 1 946 . 1 1 112 112 ARG HA H 1 4.65 0.014 . 1 . . . . . . . . 6055 1 947 . 1 1 112 112 ARG HB2 H 1 1.64 0.014 . 1 . . . . . . . . 6055 1 948 . 1 1 112 112 ARG HB3 H 1 1.64 0.014 . 1 . . . . . . . . 6055 1 949 . 1 1 112 112 ARG HG2 H 1 1.57 0.014 . 1 . . . . . . . . 6055 1 950 . 1 1 112 112 ARG HG3 H 1 1.57 0.014 . 1 . . . . . . . . 6055 1 951 . 1 1 112 112 ARG C C 13 175.67 0.14 . 1 . . . . . . . . 6055 1 952 . 1 1 112 112 ARG CA C 13 55.60 0.14 . 1 . . . . . . . . 6055 1 953 . 1 1 112 112 ARG CB C 13 30.24 0.14 . 1 . . . . . . . . 6055 1 954 . 1 1 112 112 ARG N N 15 121.31 0.26 . 1 . . . . . . . . 6055 1 955 . 1 1 113 113 VAL H H 1 9.31 0.014 . 1 . . . . . . . . 6055 1 956 . 1 1 113 113 VAL HA H 1 5.24 0.014 . 1 . . . . . . . . 6055 1 957 . 1 1 113 113 VAL HB H 1 1.98 0.014 . 1 . . . . . . . . 6055 1 958 . 1 1 113 113 VAL HG11 H 1 1.15 0.014 . 2 . . . . . . . . 6055 1 959 . 1 1 113 113 VAL HG12 H 1 1.15 0.014 . 2 . . . . . . . . 6055 1 960 . 1 1 113 113 VAL HG13 H 1 1.15 0.014 . 2 . . . . . . . . 6055 1 961 . 1 1 113 113 VAL HG21 H 1 1.04 0.014 . 2 . . . . . . . . 6055 1 962 . 1 1 113 113 VAL HG22 H 1 1.04 0.014 . 2 . . . . . . . . 6055 1 963 . 1 1 113 113 VAL HG23 H 1 1.04 0.014 . 2 . . . . . . . . 6055 1 964 . 1 1 113 113 VAL C C 13 175.62 0.14 . 1 . . . . . . . . 6055 1 965 . 1 1 113 113 VAL CA C 13 60.54 0.14 . 1 . . . . . . . . 6055 1 966 . 1 1 113 113 VAL CB C 13 33.83 0.14 . 1 . . . . . . . . 6055 1 967 . 1 1 113 113 VAL CG1 C 13 20.46 0.14 . 2 . . . . . . . . 6055 1 968 . 1 1 113 113 VAL CG2 C 13 22.36 0.14 . 2 . . . . . . . . 6055 1 969 . 1 1 113 113 VAL N N 15 129.61 0.26 . 1 . . . . . . . . 6055 1 970 . 1 1 114 114 SER H H 1 8.77 0.014 . 1 . . . . . . . . 6055 1 971 . 1 1 114 114 SER HA H 1 5.10 0.014 . 1 . . . . . . . . 6055 1 972 . 1 1 114 114 SER HB2 H 1 3.88 0.014 . 1 . . . . . . . . 6055 1 973 . 1 1 114 114 SER HB3 H 1 3.88 0.014 . 1 . . . . . . . . 6055 1 974 . 1 1 114 114 SER C C 13 172.44 0.14 . 1 . . . . . . . . 6055 1 975 . 1 1 114 114 SER CA C 13 57.30 0.14 . 1 . . . . . . . . 6055 1 976 . 1 1 114 114 SER CB C 13 65.26 0.14 . 1 . . . . . . . . 6055 1 977 . 1 1 114 114 SER N N 15 120.08 0.26 . 1 . . . . . . . . 6055 1 978 . 1 1 115 115 SER H H 1 8.38 0.014 . 1 . . . . . . . . 6055 1 979 . 1 1 115 115 SER HA H 1 4.76 0.014 . 1 . . . . . . . . 6055 1 980 . 1 1 115 115 SER HB2 H 1 3.27 0.014 . 2 . . . . . . . . 6055 1 981 . 1 1 115 115 SER HB3 H 1 4.28 0.014 . 2 . . . . . . . . 6055 1 982 . 1 1 115 115 SER C C 13 174.63 0.14 . 1 . . . . . . . . 6055 1 983 . 1 1 115 115 SER CA C 13 55.51 0.14 . 1 . . . . . . . . 6055 1 984 . 1 1 115 115 SER CB C 13 64.01 0.14 . 1 . . . . . . . . 6055 1 985 . 1 1 115 115 SER N N 15 113.59 0.26 . 1 . . . . . . . . 6055 1 986 . 1 1 116 116 HIS H H 1 8.91 0.014 . 1 . . . . . . . . 6055 1 987 . 1 1 116 116 HIS HA H 1 5.13 0.014 . 1 . . . . . . . . 6055 1 988 . 1 1 116 116 HIS HB2 H 1 2.67 0.014 . 1 . . . . . . . . 6055 1 989 . 1 1 116 116 HIS HB3 H 1 2.67 0.014 . 1 . . . . . . . . 6055 1 990 . 1 1 116 116 HIS C C 13 173.40 0.14 . 1 . . . . . . . . 6055 1 991 . 1 1 116 116 HIS CA C 13 55.43 0.14 . 1 . . . . . . . . 6055 1 992 . 1 1 116 116 HIS CB C 13 32.79 0.14 . 1 . . . . . . . . 6055 1 993 . 1 1 116 116 HIS N N 15 118.29 0.26 . 1 . . . . . . . . 6055 1 994 . 1 1 117 117 CYS H H 1 9.64 0.014 . 1 . . . . . . . . 6055 1 995 . 1 1 117 117 CYS HA H 1 4.00 0.014 . 1 . . . . . . . . 6055 1 996 . 1 1 117 117 CYS HB2 H 1 3.03 0.014 . 1 . . . . . . . . 6055 1 997 . 1 1 117 117 CYS HB3 H 1 3.03 0.014 . 1 . . . . . . . . 6055 1 998 . 1 1 117 117 CYS C C 13 178.68 0.14 . 1 . . . . . . . . 6055 1 999 . 1 1 117 117 CYS CA C 13 59.44 0.14 . 1 . . . . . . . . 6055 1 1000 . 1 1 117 117 CYS CB C 13 29.67 0.14 . 1 . . . . . . . . 6055 1 1001 . 1 1 117 117 CYS N N 15 126.91 0.26 . 1 . . . . . . . . 6055 1 1002 . 1 1 118 118 ALA H H 1 7.95 0.014 . 1 . . . . . . . . 6055 1 1003 . 1 1 118 118 ALA HA H 1 3.88 0.014 . 1 . . . . . . . . 6055 1 1004 . 1 1 118 118 ALA HB1 H 1 0.33 0.014 . 1 . . . . . . . . 6055 1 1005 . 1 1 118 118 ALA HB2 H 1 0.33 0.014 . 1 . . . . . . . . 6055 1 1006 . 1 1 118 118 ALA HB3 H 1 0.33 0.014 . 1 . . . . . . . . 6055 1 1007 . 1 1 118 118 ALA C C 13 176.53 0.14 . 1 . . . . . . . . 6055 1 1008 . 1 1 118 118 ALA CA C 13 53.88 0.14 . 1 . . . . . . . . 6055 1 1009 . 1 1 118 118 ALA CB C 13 17.71 0.14 . 1 . . . . . . . . 6055 1 1010 . 1 1 118 118 ALA N N 15 133.60 0.26 . 1 . . . . . . . . 6055 1 1011 . 1 1 119 119 ALA H H 1 9.29 0.014 . 1 . . . . . . . . 6055 1 1012 . 1 1 119 119 ALA HA H 1 4.82 0.014 . 1 . . . . . . . . 6055 1 1013 . 1 1 119 119 ALA HB1 H 1 1.75 0.014 . 1 . . . . . . . . 6055 1 1014 . 1 1 119 119 ALA HB2 H 1 1.75 0.014 . 1 . . . . . . . . 6055 1 1015 . 1 1 119 119 ALA HB3 H 1 1.75 0.014 . 1 . . . . . . . . 6055 1 1016 . 1 1 119 119 ALA C C 13 179.12 0.14 . 1 . . . . . . . . 6055 1 1017 . 1 1 119 119 ALA CA C 13 53.90 0.14 . 1 . . . . . . . . 6055 1 1018 . 1 1 119 119 ALA CB C 13 22.33 0.14 . 1 . . . . . . . . 6055 1 1019 . 1 1 119 119 ALA N N 15 121.68 0.26 . 1 . . . . . . . . 6055 1 1020 . 1 1 120 120 THR H H 1 10.00 0.014 . 1 . . . . . . . . 6055 1 1021 . 1 1 120 120 THR HA H 1 4.68 0.014 . 1 . . . . . . . . 6055 1 1022 . 1 1 120 120 THR HB H 1 4.47 0.014 . 1 . . . . . . . . 6055 1 1023 . 1 1 120 120 THR HG21 H 1 1.41 0.014 . 1 . . . . . . . . 6055 1 1024 . 1 1 120 120 THR HG22 H 1 1.41 0.014 . 1 . . . . . . . . 6055 1 1025 . 1 1 120 120 THR HG23 H 1 1.41 0.014 . 1 . . . . . . . . 6055 1 1026 . 1 1 120 120 THR C C 13 176.54 0.14 . 1 . . . . . . . . 6055 1 1027 . 1 1 120 120 THR CA C 13 62.19 0.14 . 1 . . . . . . . . 6055 1 1028 . 1 1 120 120 THR CB C 13 74.08 0.14 . 1 . . . . . . . . 6055 1 1029 . 1 1 120 120 THR CG2 C 13 22.03 0.14 . 2 . . . . . . . . 6055 1 1030 . 1 1 120 120 THR N N 15 113.14 0.26 . 1 . . . . . . . . 6055 1 1031 . 1 1 121 121 GLY H H 1 8.41 0.014 . 1 . . . . . . . . 6055 1 1032 . 1 1 121 121 GLY HA2 H 1 4.26 0.014 . 2 . . . . . . . . 6055 1 1033 . 1 1 121 121 GLY HA3 H 1 3.72 0.014 . 2 . . . . . . . . 6055 1 1034 . 1 1 121 121 GLY C C 13 173.03 0.14 . 1 . . . . . . . . 6055 1 1035 . 1 1 121 121 GLY CA C 13 45.76 0.14 . 1 . . . . . . . . 6055 1 1036 . 1 1 121 121 GLY N N 15 111.86 0.26 . 1 . . . . . . . . 6055 1 1037 . 1 1 122 122 ALA H H 1 7.27 0.014 . 1 . . . . . . . . 6055 1 1038 . 1 1 122 122 ALA HA H 1 4.60 0.014 . 1 . . . . . . . . 6055 1 1039 . 1 1 122 122 ALA HB1 H 1 1.34 0.014 . 1 . . . . . . . . 6055 1 1040 . 1 1 122 122 ALA HB2 H 1 1.34 0.014 . 1 . . . . . . . . 6055 1 1041 . 1 1 122 122 ALA HB3 H 1 1.34 0.014 . 1 . . . . . . . . 6055 1 1042 . 1 1 122 122 ALA CA C 13 50.90 0.14 . 1 . . . . . . . . 6055 1 1043 . 1 1 122 122 ALA CB C 13 18.06 0.14 . 1 . . . . . . . . 6055 1 1044 . 1 1 122 122 ALA N N 15 124.13 0.26 . 1 . . . . . . . . 6055 1 1045 . 1 1 123 123 PRO HA H 1 4.38 0.014 . 1 . . . . . . . . 6055 1 1046 . 1 1 123 123 PRO HB2 H 1 2.16 0.014 . 2 . . . . . . . . 6055 1 1047 . 1 1 123 123 PRO HB3 H 1 1.85 0.014 . 2 . . . . . . . . 6055 1 1048 . 1 1 123 123 PRO HG2 H 1 2.09 0.014 . 2 . . . . . . . . 6055 1 1049 . 1 1 123 123 PRO HG3 H 1 2.13 0.014 . 2 . . . . . . . . 6055 1 1050 . 1 1 123 123 PRO HD2 H 1 3.74 0.014 . 2 . . . . . . . . 6055 1 1051 . 1 1 123 123 PRO HD3 H 1 3.98 0.014 . 2 . . . . . . . . 6055 1 1052 . 1 1 123 123 PRO C C 13 176.04 0.14 . 1 . . . . . . . . 6055 1 1053 . 1 1 123 123 PRO CA C 13 63.60 0.14 . 1 . . . . . . . . 6055 1 1054 . 1 1 123 123 PRO CB C 13 32.15 0.14 . 1 . . . . . . . . 6055 1 1055 . 1 1 123 123 PRO CG C 13 27.81 0.14 . 1 . . . . . . . . 6055 1 1056 . 1 1 123 123 PRO CD C 13 50.38 0.14 . 1 . . . . . . . . 6055 1 1057 . 1 1 124 124 VAL H H 1 7.67 0.014 . 1 . . . . . . . . 6055 1 1058 . 1 1 124 124 VAL HA H 1 5.07 0.014 . 1 . . . . . . . . 6055 1 1059 . 1 1 124 124 VAL HB H 1 1.98 0.014 . 1 . . . . . . . . 6055 1 1060 . 1 1 124 124 VAL HG11 H 1 0.61 0.014 . 2 . . . . . . . . 6055 1 1061 . 1 1 124 124 VAL HG12 H 1 0.61 0.014 . 2 . . . . . . . . 6055 1 1062 . 1 1 124 124 VAL HG13 H 1 0.61 0.014 . 2 . . . . . . . . 6055 1 1063 . 1 1 124 124 VAL HG21 H 1 0.19 0.014 . 2 . . . . . . . . 6055 1 1064 . 1 1 124 124 VAL HG22 H 1 0.19 0.014 . 2 . . . . . . . . 6055 1 1065 . 1 1 124 124 VAL HG23 H 1 0.19 0.014 . 2 . . . . . . . . 6055 1 1066 . 1 1 124 124 VAL C C 13 174.66 0.14 . 1 . . . . . . . . 6055 1 1067 . 1 1 124 124 VAL CA C 13 58.53 0.14 . 1 . . . . . . . . 6055 1 1068 . 1 1 124 124 VAL CB C 13 34.22 0.14 . 1 . . . . . . . . 6055 1 1069 . 1 1 124 124 VAL CG1 C 13 20.46 0.14 . 2 . . . . . . . . 6055 1 1070 . 1 1 124 124 VAL CG2 C 13 19.14 0.14 . 2 . . . . . . . . 6055 1 1071 . 1 1 124 124 VAL N N 15 114.37 0.26 . 1 . . . . . . . . 6055 1 1072 . 1 1 125 125 SER H H 1 9.12 0.014 . 1 . . . . . . . . 6055 1 1073 . 1 1 125 125 SER HA H 1 5.00 0.014 . 1 . . . . . . . . 6055 1 1074 . 1 1 125 125 SER HB2 H 1 3.83 0.014 . 1 . . . . . . . . 6055 1 1075 . 1 1 125 125 SER HB3 H 1 3.83 0.014 . 1 . . . . . . . . 6055 1 1076 . 1 1 125 125 SER C C 13 171.28 0.14 . 1 . . . . . . . . 6055 1 1077 . 1 1 125 125 SER CA C 13 57.83 0.14 . 1 . . . . . . . . 6055 1 1078 . 1 1 125 125 SER CB C 13 65.75 0.14 . 1 . . . . . . . . 6055 1 1079 . 1 1 125 125 SER N N 15 116.42 0.26 . 1 . . . . . . . . 6055 1 1080 . 1 1 126 126 LEU H H 1 8.59 0.014 . 1 . . . . . . . . 6055 1 1081 . 1 1 126 126 LEU HA H 1 4.95 0.014 . 1 . . . . . . . . 6055 1 1082 . 1 1 126 126 LEU HB2 H 1 1.42 0.014 . 2 . . . . . . . . 6055 1 1083 . 1 1 126 126 LEU HB3 H 1 1.83 0.014 . 2 . . . . . . . . 6055 1 1084 . 1 1 126 126 LEU HG H 1 1.39 0.014 . 1 . . . . . . . . 6055 1 1085 . 1 1 126 126 LEU HD11 H 1 0.46 0.014 . 2 . . . . . . . . 6055 1 1086 . 1 1 126 126 LEU HD12 H 1 0.46 0.014 . 2 . . . . . . . . 6055 1 1087 . 1 1 126 126 LEU HD13 H 1 0.46 0.014 . 2 . . . . . . . . 6055 1 1088 . 1 1 126 126 LEU HD21 H 1 0.44 0.014 . 2 . . . . . . . . 6055 1 1089 . 1 1 126 126 LEU HD22 H 1 0.44 0.014 . 2 . . . . . . . . 6055 1 1090 . 1 1 126 126 LEU HD23 H 1 0.44 0.014 . 2 . . . . . . . . 6055 1 1091 . 1 1 126 126 LEU C C 13 174.84 0.14 . 1 . . . . . . . . 6055 1 1092 . 1 1 126 126 LEU CA C 13 55.95 0.14 . 1 . . . . . . . . 6055 1 1093 . 1 1 126 126 LEU CB C 13 44.11 0.14 . 1 . . . . . . . . 6055 1 1094 . 1 1 126 126 LEU CG C 13 27.59 0.14 . 1 . . . . . . . . 6055 1 1095 . 1 1 126 126 LEU CD1 C 13 28.38 0.14 . 2 . . . . . . . . 6055 1 1096 . 1 1 126 126 LEU CD2 C 13 25.40 0.14 . 2 . . . . . . . . 6055 1 1097 . 1 1 126 126 LEU N N 15 116.46 0.26 . 1 . . . . . . . . 6055 1 1098 . 1 1 127 127 THR H H 1 8.67 0.014 . 1 . . . . . . . . 6055 1 1099 . 1 1 127 127 THR HA H 1 5.03 0.014 . 1 . . . . . . . . 6055 1 1100 . 1 1 127 127 THR HB H 1 3.78 0.014 . 1 . . . . . . . . 6055 1 1101 . 1 1 127 127 THR HG21 H 1 0.96 0.014 . 1 . . . . . . . . 6055 1 1102 . 1 1 127 127 THR HG22 H 1 0.96 0.014 . 1 . . . . . . . . 6055 1 1103 . 1 1 127 127 THR HG23 H 1 0.96 0.014 . 1 . . . . . . . . 6055 1 1104 . 1 1 127 127 THR C C 13 173.61 0.14 . 1 . . . . . . . . 6055 1 1105 . 1 1 127 127 THR CA C 13 62.16 0.14 . 1 . . . . . . . . 6055 1 1106 . 1 1 127 127 THR CB C 13 69.91 0.14 . 1 . . . . . . . . 6055 1 1107 . 1 1 127 127 THR CG2 C 13 21.85 0.14 . 2 . . . . . . . . 6055 1 1108 . 1 1 127 127 THR N N 15 118.09 0.26 . 1 . . . . . . . . 6055 1 1109 . 1 1 128 128 VAL H H 1 9.22 0.014 . 1 . . . . . . . . 6055 1 1110 . 1 1 128 128 VAL HA H 1 4.47 0.014 . 1 . . . . . . . . 6055 1 1111 . 1 1 128 128 VAL HB H 1 2.17 0.014 . 1 . . . . . . . . 6055 1 1112 . 1 1 128 128 VAL HG11 H 1 0.93 0.014 . 2 . . . . . . . . 6055 1 1113 . 1 1 128 128 VAL HG12 H 1 0.93 0.014 . 2 . . . . . . . . 6055 1 1114 . 1 1 128 128 VAL HG13 H 1 0.93 0.014 . 2 . . . . . . . . 6055 1 1115 . 1 1 128 128 VAL HG21 H 1 1.40 0.014 . 2 . . . . . . . . 6055 1 1116 . 1 1 128 128 VAL HG22 H 1 1.40 0.014 . 2 . . . . . . . . 6055 1 1117 . 1 1 128 128 VAL HG23 H 1 1.40 0.014 . 2 . . . . . . . . 6055 1 1118 . 1 1 128 128 VAL C C 13 173.55 0.14 . 1 . . . . . . . . 6055 1 1119 . 1 1 128 128 VAL CA C 13 61.64 0.14 . 1 . . . . . . . . 6055 1 1120 . 1 1 128 128 VAL CB C 13 34.18 0.14 . 1 . . . . . . . . 6055 1 1121 . 1 1 128 128 VAL CG1 C 13 21.28 0.14 . 2 . . . . . . . . 6055 1 1122 . 1 1 128 128 VAL CG2 C 13 22.46 0.14 . 2 . . . . . . . . 6055 1 1123 . 1 1 128 128 VAL N N 15 128.00 0.26 . 1 . . . . . . . . 6055 1 1124 . 1 1 129 129 SER H H 1 9.13 0.014 . 1 . . . . . . . . 6055 1 1125 . 1 1 129 129 SER HA H 1 5.30 0.014 . 1 . . . . . . . . 6055 1 1126 . 1 1 129 129 SER HB2 H 1 3.78 0.014 . 2 . . . . . . . . 6055 1 1127 . 1 1 129 129 SER HB3 H 1 4.39 0.014 . 2 . . . . . . . . 6055 1 1128 . 1 1 129 129 SER CA C 13 55.66 0.14 . 1 . . . . . . . . 6055 1 1129 . 1 1 129 129 SER CB C 13 65.14 0.14 . 1 . . . . . . . . 6055 1 1130 . 1 1 129 129 SER N N 15 126.72 0.26 . 1 . . . . . . . . 6055 1 1131 . 1 1 130 130 PRO HA H 1 3.97 0.014 . 1 . . . . . . . . 6055 1 1132 . 1 1 130 130 PRO HB2 H 1 2.43 0.014 . 2 . . . . . . . . 6055 1 1133 . 1 1 130 130 PRO HB3 H 1 1.92 0.014 . 2 . . . . . . . . 6055 1 1134 . 1 1 130 130 PRO C C 13 176.00 0.14 . 1 . . . . . . . . 6055 1 1135 . 1 1 130 130 PRO CA C 13 65.22 0.14 . 1 . . . . . . . . 6055 1 1136 . 1 1 130 130 PRO CB C 13 32.83 0.14 . 1 . . . . . . . . 6055 1 1137 . 1 1 131 131 SER H H 1 8.15 0.014 . 1 . . . . . . . . 6055 1 1138 . 1 1 131 131 SER HA H 1 4.81 0.014 . 1 . . . . . . . . 6055 1 1139 . 1 1 131 131 SER HB2 H 1 3.71 0.014 . 2 . . . . . . . . 6055 1 1140 . 1 1 131 131 SER HB3 H 1 3.94 0.014 . 2 . . . . . . . . 6055 1 1141 . 1 1 131 131 SER C C 13 173.97 0.14 . 1 . . . . . . . . 6055 1 1142 . 1 1 131 131 SER CA C 13 57.99 0.14 . 1 . . . . . . . . 6055 1 1143 . 1 1 131 131 SER CB C 13 65.75 0.14 . 1 . . . . . . . . 6055 1 1144 . 1 1 131 131 SER N N 15 105.74 0.26 . 1 . . . . . . . . 6055 1 1145 . 1 1 132 132 GLU H H 1 7.86 0.014 . 1 . . . . . . . . 6055 1 1146 . 1 1 132 132 GLU HA H 1 4.39 0.014 . 1 . . . . . . . . 6055 1 1147 . 1 1 132 132 GLU HB2 H 1 2.10 0.014 . 1 . . . . . . . . 6055 1 1148 . 1 1 132 132 GLU HB3 H 1 2.10 0.014 . 1 . . . . . . . . 6055 1 1149 . 1 1 132 132 GLU HG2 H 1 1.53 0.014 . 1 . . . . . . . . 6055 1 1150 . 1 1 132 132 GLU HG3 H 1 1.53 0.014 . 1 . . . . . . . . 6055 1 1151 . 1 1 132 132 GLU C C 13 180.34 0.14 . 1 . . . . . . . . 6055 1 1152 . 1 1 132 132 GLU CA C 13 55.72 0.14 . 1 . . . . . . . . 6055 1 1153 . 1 1 132 132 GLU CB C 13 32.28 0.14 . 1 . . . . . . . . 6055 1 1154 . 1 1 132 132 GLU CG C 13 34.70 0.14 . 1 . . . . . . . . 6055 1 1155 . 1 1 132 132 GLU N N 15 120.16 0.26 . 1 . . . . . . . . 6055 1 1156 . 1 1 133 133 ILE H H 1 7.93 0.014 . 1 . . . . . . . . 6055 1 1157 . 1 1 133 133 ILE HA H 1 4.60 0.014 . 1 . . . . . . . . 6055 1 1158 . 1 1 133 133 ILE HB H 1 1.45 0.014 . 1 . . . . . . . . 6055 1 1159 . 1 1 133 133 ILE HG12 H 1 0.55 0.014 . 2 . . . . . . . . 6055 1 1160 . 1 1 133 133 ILE HG13 H 1 0.96 0.014 . 2 . . . . . . . . 6055 1 1161 . 1 1 133 133 ILE HG21 H 1 0.44 0.014 . 1 . . . . . . . . 6055 1 1162 . 1 1 133 133 ILE HG22 H 1 0.44 0.014 . 1 . . . . . . . . 6055 1 1163 . 1 1 133 133 ILE HG23 H 1 0.44 0.014 . 1 . . . . . . . . 6055 1 1164 . 1 1 133 133 ILE HD11 H 1 0.28 0.014 . 1 . . . . . . . . 6055 1 1165 . 1 1 133 133 ILE HD12 H 1 0.28 0.014 . 1 . . . . . . . . 6055 1 1166 . 1 1 133 133 ILE HD13 H 1 0.28 0.014 . 1 . . . . . . . . 6055 1 1167 . 1 1 133 133 ILE C C 13 175.31 0.14 . 1 . . . . . . . . 6055 1 1168 . 1 1 133 133 ILE CA C 13 60.38 0.14 . 1 . . . . . . . . 6055 1 1169 . 1 1 133 133 ILE CB C 13 39.01 0.14 . 1 . . . . . . . . 6055 1 1170 . 1 1 133 133 ILE CG1 C 13 25.80 0.14 . 2 . . . . . . . . 6055 1 1171 . 1 1 133 133 ILE CG2 C 13 19.10 0.14 . 2 . . . . . . . . 6055 1 1172 . 1 1 133 133 ILE CD1 C 13 14.42 0.14 . 2 . . . . . . . . 6055 1 1173 . 1 1 133 133 ILE N N 15 114.85 0.26 . 1 . . . . . . . . 6055 1 1174 . 1 1 134 134 GLN H H 1 8.71 0.014 . 1 . . . . . . . . 6055 1 1175 . 1 1 134 134 GLN HA H 1 4.45 0.014 . 1 . . . . . . . . 6055 1 1176 . 1 1 134 134 GLN HB2 H 1 1.68 0.014 . 2 . . . . . . . . 6055 1 1177 . 1 1 134 134 GLN HB3 H 1 2.06 0.014 . 2 . . . . . . . . 6055 1 1178 . 1 1 134 134 GLN HG2 H 1 2.15 0.014 . 2 . . . . . . . . 6055 1 1179 . 1 1 134 134 GLN HG3 H 1 2.21 0.014 . 2 . . . . . . . . 6055 1 1180 . 1 1 134 134 GLN HE21 H 1 7.47 0.014 . 2 . . . . . . . . 6055 1 1181 . 1 1 134 134 GLN HE22 H 1 6.66 0.014 . 2 . . . . . . . . 6055 1 1182 . 1 1 134 134 GLN C C 13 174.09 0.14 . 1 . . . . . . . . 6055 1 1183 . 1 1 134 134 GLN CA C 13 54.87 0.14 . 1 . . . . . . . . 6055 1 1184 . 1 1 134 134 GLN CB C 13 32.06 0.14 . 1 . . . . . . . . 6055 1 1185 . 1 1 134 134 GLN CG C 13 33.91 0.14 . 1 . . . . . . . . 6055 1 1186 . 1 1 134 134 GLN N N 15 123.16 0.26 . 1 . . . . . . . . 6055 1 1187 . 1 1 134 134 GLN NE2 N 15 110.84 0.26 . 2 . . . . . . . . 6055 1 1188 . 1 1 135 135 ALA H H 1 8.27 0.014 . 1 . . . . . . . . 6055 1 1189 . 1 1 135 135 ALA HA H 1 4.19 0.014 . 1 . . . . . . . . 6055 1 1190 . 1 1 135 135 ALA HB1 H 1 1.28 0.014 . 1 . . . . . . . . 6055 1 1191 . 1 1 135 135 ALA HB2 H 1 1.28 0.014 . 1 . . . . . . . . 6055 1 1192 . 1 1 135 135 ALA HB3 H 1 1.28 0.014 . 1 . . . . . . . . 6055 1 1193 . 1 1 135 135 ALA C C 13 175.30 0.14 . 1 . . . . . . . . 6055 1 1194 . 1 1 135 135 ALA CA C 13 52.14 0.14 . 1 . . . . . . . . 6055 1 1195 . 1 1 135 135 ALA CB C 13 18.56 0.14 . 1 . . . . . . . . 6055 1 1196 . 1 1 135 135 ALA N N 15 121.75 0.26 . 1 . . . . . . . . 6055 1 1197 . 1 1 136 136 VAL H H 1 7.99 0.014 . 1 . . . . . . . . 6055 1 1198 . 1 1 136 136 VAL HA H 1 3.99 0.014 . 1 . . . . . . . . 6055 1 1199 . 1 1 136 136 VAL HB H 1 2.06 0.014 . 1 . . . . . . . . 6055 1 1200 . 1 1 136 136 VAL HG11 H 1 0.98 0.014 . 2 . . . . . . . . 6055 1 1201 . 1 1 136 136 VAL HG12 H 1 0.98 0.014 . 2 . . . . . . . . 6055 1 1202 . 1 1 136 136 VAL HG13 H 1 0.98 0.014 . 2 . . . . . . . . 6055 1 1203 . 1 1 136 136 VAL HG21 H 1 0.78 0.014 . 2 . . . . . . . . 6055 1 1204 . 1 1 136 136 VAL HG22 H 1 0.78 0.014 . 2 . . . . . . . . 6055 1 1205 . 1 1 136 136 VAL HG23 H 1 0.78 0.014 . 2 . . . . . . . . 6055 1 1206 . 1 1 136 136 VAL C C 13 174.62 0.14 . 1 . . . . . . . . 6055 1 1207 . 1 1 136 136 VAL CA C 13 62.73 0.14 . 1 . . . . . . . . 6055 1 1208 . 1 1 136 136 VAL CB C 13 32.31 0.14 . 1 . . . . . . . . 6055 1 1209 . 1 1 136 136 VAL CG1 C 13 21.94 0.14 . 2 . . . . . . . . 6055 1 1210 . 1 1 136 136 VAL CG2 C 13 21.73 0.14 . 2 . . . . . . . . 6055 1 1211 . 1 1 136 136 VAL N N 15 118.46 0.26 . 1 . . . . . . . . 6055 1 1212 . 1 1 137 137 GLU H H 1 8.82 0.014 . 1 . . . . . . . . 6055 1 1213 . 1 1 137 137 GLU HA H 1 4.75 0.014 . 1 . . . . . . . . 6055 1 1214 . 1 1 137 137 GLU HB2 H 1 1.78 0.014 . 2 . . . . . . . . 6055 1 1215 . 1 1 137 137 GLU HB3 H 1 1.89 0.014 . 2 . . . . . . . . 6055 1 1216 . 1 1 137 137 GLU CA C 13 52.44 0.14 . 1 . . . . . . . . 6055 1 1217 . 1 1 137 137 GLU CB C 13 32.62 0.14 . 1 . . . . . . . . 6055 1 1218 . 1 1 137 137 GLU N N 15 129.59 0.26 . 1 . . . . . . . . 6055 1 1219 . 1 1 138 138 PRO HA H 1 4.84 0.014 . 1 . . . . . . . . 6055 1 1220 . 1 1 138 138 PRO HB2 H 1 2.54 0.014 . 2 . . . . . . . . 6055 1 1221 . 1 1 138 138 PRO HB3 H 1 2.30 0.014 . 2 . . . . . . . . 6055 1 1222 . 1 1 138 138 PRO HG2 H 1 2.06 0.014 . 1 . . . . . . . . 6055 1 1223 . 1 1 138 138 PRO HG3 H 1 2.06 0.014 . 1 . . . . . . . . 6055 1 1224 . 1 1 138 138 PRO C C 13 176.78 0.14 . 1 . . . . . . . . 6055 1 1225 . 1 1 138 138 PRO CA C 13 62.73 0.14 . 1 . . . . . . . . 6055 1 1226 . 1 1 138 138 PRO CB C 13 34.84 0.14 . 1 . . . . . . . . 6055 1 1227 . 1 1 138 138 PRO CG C 13 25.40 0.14 . 1 . . . . . . . . 6055 1 1228 . 1 1 139 139 ALA H H 1 8.66 0.014 . 1 . . . . . . . . 6055 1 1229 . 1 1 139 139 ALA HA H 1 4.17 0.014 . 1 . . . . . . . . 6055 1 1230 . 1 1 139 139 ALA HB1 H 1 1.56 0.014 . 1 . . . . . . . . 6055 1 1231 . 1 1 139 139 ALA HB2 H 1 1.56 0.014 . 1 . . . . . . . . 6055 1 1232 . 1 1 139 139 ALA HB3 H 1 1.56 0.014 . 1 . . . . . . . . 6055 1 1233 . 1 1 139 139 ALA C C 13 179.75 0.14 . 1 . . . . . . . . 6055 1 1234 . 1 1 139 139 ALA CA C 13 54.98 0.14 . 1 . . . . . . . . 6055 1 1235 . 1 1 139 139 ALA CB C 13 18.22 0.14 . 1 . . . . . . . . 6055 1 1236 . 1 1 139 139 ALA N N 15 121.85 0.26 . 1 . . . . . . . . 6055 1 1237 . 1 1 140 140 GLY H H 1 8.43 0.014 . 1 . . . . . . . . 6055 1 1238 . 1 1 140 140 GLY HA2 H 1 3.79 0.014 . 2 . . . . . . . . 6055 1 1239 . 1 1 140 140 GLY HA3 H 1 4.35 0.014 . 2 . . . . . . . . 6055 1 1240 . 1 1 140 140 GLY C C 13 173.25 0.14 . 1 . . . . . . . . 6055 1 1241 . 1 1 140 140 GLY CA C 13 45.72 0.14 . 1 . . . . . . . . 6055 1 1242 . 1 1 140 140 GLY N N 15 104.90 0.26 . 1 . . . . . . . . 6055 1 1243 . 1 1 141 141 MET H H 1 6.92 0.014 . 1 . . . . . . . . 6055 1 1244 . 1 1 141 141 MET HA H 1 4.09 0.014 . 1 . . . . . . . . 6055 1 1245 . 1 1 141 141 MET HB2 H 1 2.49 0.014 . 2 . . . . . . . . 6055 1 1246 . 1 1 141 141 MET HB3 H 1 1.70 0.014 . 2 . . . . . . . . 6055 1 1247 . 1 1 141 141 MET HG2 H 1 2.45 0.014 . 2 . . . . . . . . 6055 1 1248 . 1 1 141 141 MET HG3 H 1 2.54 0.014 . 2 . . . . . . . . 6055 1 1249 . 1 1 141 141 MET C C 13 174.50 0.14 . 1 . . . . . . . . 6055 1 1250 . 1 1 141 141 MET CA C 13 57.55 0.14 . 1 . . . . . . . . 6055 1 1251 . 1 1 141 141 MET CB C 13 35.00 0.14 . 1 . . . . . . . . 6055 1 1252 . 1 1 141 141 MET CG C 13 30.30 0.14 . 1 . . . . . . . . 6055 1 1253 . 1 1 141 141 MET N N 15 118.04 0.26 . 1 . . . . . . . . 6055 1 1254 . 1 1 142 142 ALA H H 1 8.47 0.014 . 1 . . . . . . . . 6055 1 1255 . 1 1 142 142 ALA HA H 1 5.18 0.014 . 1 . . . . . . . . 6055 1 1256 . 1 1 142 142 ALA HB1 H 1 1.22 0.014 . 1 . . . . . . . . 6055 1 1257 . 1 1 142 142 ALA HB2 H 1 1.22 0.014 . 1 . . . . . . . . 6055 1 1258 . 1 1 142 142 ALA HB3 H 1 1.22 0.014 . 1 . . . . . . . . 6055 1 1259 . 1 1 142 142 ALA C C 13 174.66 0.14 . 1 . . . . . . . . 6055 1 1260 . 1 1 142 142 ALA CA C 13 50.16 0.14 . 1 . . . . . . . . 6055 1 1261 . 1 1 142 142 ALA CB C 13 24.14 0.14 . 1 . . . . . . . . 6055 1 1262 . 1 1 142 142 ALA N N 15 127.78 0.26 . 1 . . . . . . . . 6055 1 1263 . 1 1 143 143 VAL H H 1 9.31 0.014 . 1 . . . . . . . . 6055 1 1264 . 1 1 143 143 VAL HA H 1 5.59 0.014 . 1 . . . . . . . . 6055 1 1265 . 1 1 143 143 VAL HB H 1 1.49 0.014 . 1 . . . . . . . . 6055 1 1266 . 1 1 143 143 VAL HG11 H 1 0.75 0.014 . 2 . . . . . . . . 6055 1 1267 . 1 1 143 143 VAL HG12 H 1 0.75 0.014 . 2 . . . . . . . . 6055 1 1268 . 1 1 143 143 VAL HG13 H 1 0.75 0.014 . 2 . . . . . . . . 6055 1 1269 . 1 1 143 143 VAL HG21 H 1 0.57 0.014 . 2 . . . . . . . . 6055 1 1270 . 1 1 143 143 VAL HG22 H 1 0.57 0.014 . 2 . . . . . . . . 6055 1 1271 . 1 1 143 143 VAL HG23 H 1 0.57 0.014 . 2 . . . . . . . . 6055 1 1272 . 1 1 143 143 VAL C C 13 174.88 0.14 . 1 . . . . . . . . 6055 1 1273 . 1 1 143 143 VAL CA C 13 59.94 0.14 . 1 . . . . . . . . 6055 1 1274 . 1 1 143 143 VAL CB C 13 37.39 0.14 . 1 . . . . . . . . 6055 1 1275 . 1 1 143 143 VAL CG1 C 13 23.20 0.14 . 2 . . . . . . . . 6055 1 1276 . 1 1 143 143 VAL CG2 C 13 21.02 0.14 . 2 . . . . . . . . 6055 1 1277 . 1 1 143 143 VAL N N 15 119.58 0.26 . 1 . . . . . . . . 6055 1 1278 . 1 1 144 144 SER H H 1 8.30 0.014 . 1 . . . . . . . . 6055 1 1279 . 1 1 144 144 SER HA H 1 5.26 0.014 . 1 . . . . . . . . 6055 1 1280 . 1 1 144 144 SER HB2 H 1 4.01 0.014 . 2 . . . . . . . . 6055 1 1281 . 1 1 144 144 SER HB3 H 1 3.94 0.014 . 2 . . . . . . . . 6055 1 1282 . 1 1 144 144 SER C C 13 171.88 0.14 . 1 . . . . . . . . 6055 1 1283 . 1 1 144 144 SER CA C 13 55.95 0.14 . 1 . . . . . . . . 6055 1 1284 . 1 1 144 144 SER CB C 13 65.93 0.14 . 1 . . . . . . . . 6055 1 1285 . 1 1 144 144 SER N N 15 116.48 0.26 . 1 . . . . . . . . 6055 1 1286 . 1 1 145 145 LEU H H 1 8.79 0.014 . 1 . . . . . . . . 6055 1 1287 . 1 1 145 145 LEU HA H 1 4.59 0.014 . 1 . . . . . . . . 6055 1 1288 . 1 1 145 145 LEU HB2 H 1 1.04 0.014 . 1 . . . . . . . . 6055 1 1289 . 1 1 145 145 LEU HB3 H 1 1.04 0.014 . 1 . . . . . . . . 6055 1 1290 . 1 1 145 145 LEU C C 13 175.19 0.14 . 1 . . . . . . . . 6055 1 1291 . 1 1 145 145 LEU CA C 13 53.36 0.14 . 1 . . . . . . . . 6055 1 1292 . 1 1 145 145 LEU CB C 13 47.27 0.14 . 1 . . . . . . . . 6055 1 1293 . 1 1 145 145 LEU N N 15 116.52 0.26 . 1 . . . . . . . . 6055 1 1294 . 1 1 146 146 VAL H H 1 6.24 0.014 . 1 . . . . . . . . 6055 1 1295 . 1 1 146 146 VAL HA H 1 4.74 0.014 . 1 . . . . . . . . 6055 1 1296 . 1 1 146 146 VAL HB H 1 2.47 0.014 . 1 . . . . . . . . 6055 1 1297 . 1 1 146 146 VAL HG11 H 1 0.92 0.014 . 2 . . . . . . . . 6055 1 1298 . 1 1 146 146 VAL HG12 H 1 0.92 0.014 . 2 . . . . . . . . 6055 1 1299 . 1 1 146 146 VAL HG13 H 1 0.92 0.014 . 2 . . . . . . . . 6055 1 1300 . 1 1 146 146 VAL HG21 H 1 0.86 0.014 . 2 . . . . . . . . 6055 1 1301 . 1 1 146 146 VAL HG22 H 1 0.86 0.014 . 2 . . . . . . . . 6055 1 1302 . 1 1 146 146 VAL HG23 H 1 0.86 0.014 . 2 . . . . . . . . 6055 1 1303 . 1 1 146 146 VAL CA C 13 58.64 0.14 . 1 . . . . . . . . 6055 1 1304 . 1 1 146 146 VAL CB C 13 35.52 0.14 . 1 . . . . . . . . 6055 1 1305 . 1 1 146 146 VAL CG1 C 13 19.91 0.14 . 2 . . . . . . . . 6055 1 1306 . 1 1 146 146 VAL CG2 C 13 23.65 0.14 . 2 . . . . . . . . 6055 1 1307 . 1 1 146 146 VAL N N 15 107.32 0.26 . 1 . . . . . . . . 6055 1 1308 . 1 1 147 147 LEU H H 1 7.79 0.014 . 1 . . . . . . . . 6055 1 1309 . 1 1 147 147 LEU HA H 1 4.54 0.014 . 1 . . . . . . . . 6055 1 1310 . 1 1 147 147 LEU HB2 H 1 1.41 0.014 . 2 . . . . . . . . 6055 1 1311 . 1 1 147 147 LEU HB3 H 1 1.23 0.014 . 2 . . . . . . . . 6055 1 1312 . 1 1 147 147 LEU CA C 13 52.63 0.14 . 1 . . . . . . . . 6055 1 1313 . 1 1 147 147 LEU CB C 13 42.72 0.14 . 1 . . . . . . . . 6055 1 1314 . 1 1 147 147 LEU N N 15 120.08 0.26 . 1 . . . . . . . . 6055 1 1315 . 1 1 148 148 PRO CA C 13 58.41 0.14 . 1 . . . . . . . . 6055 1 1316 . 1 1 148 148 PRO CB C 13 31.77 0.14 . 1 . . . . . . . . 6055 1 1317 . 1 1 149 149 GLN H H 1 7.86 0.014 . 1 . . . . . . . . 6055 1 1318 . 1 1 149 149 GLN HA H 1 4.35 0.014 . 1 . . . . . . . . 6055 1 1319 . 1 1 149 149 GLN HB2 H 1 1.86 0.014 . 2 . . . . . . . . 6055 1 1320 . 1 1 149 149 GLN HB3 H 1 2.11 0.014 . 2 . . . . . . . . 6055 1 1321 . 1 1 149 149 GLN HG2 H 1 2.41 0.014 . 1 . . . . . . . . 6055 1 1322 . 1 1 149 149 GLN HG3 H 1 2.41 0.014 . 1 . . . . . . . . 6055 1 1323 . 1 1 149 149 GLN C C 13 176.13 0.14 . 1 . . . . . . . . 6055 1 1324 . 1 1 149 149 GLN CA C 13 54.10 0.14 . 1 . . . . . . . . 6055 1 1325 . 1 1 149 149 GLN CB C 13 30.51 0.14 . 1 . . . . . . . . 6055 1 1326 . 1 1 149 149 GLN CG C 13 33.77 0.14 . 1 . . . . . . . . 6055 1 1327 . 1 1 149 149 GLN N N 15 118.52 0.26 . 1 . . . . . . . . 6055 1 1328 . 1 1 150 150 GLU H H 1 8.59 0.014 . 1 . . . . . . . . 6055 1 1329 . 1 1 150 150 GLU HA H 1 4.24 0.014 . 1 . . . . . . . . 6055 1 1330 . 1 1 150 150 GLU HB2 H 1 2.00 0.014 . 1 . . . . . . . . 6055 1 1331 . 1 1 150 150 GLU HB3 H 1 2.00 0.014 . 1 . . . . . . . . 6055 1 1332 . 1 1 150 150 GLU HG2 H 1 2.19 0.014 . 1 . . . . . . . . 6055 1 1333 . 1 1 150 150 GLU HG3 H 1 2.19 0.014 . 1 . . . . . . . . 6055 1 1334 . 1 1 150 150 GLU C C 13 176.25 0.14 . 1 . . . . . . . . 6055 1 1335 . 1 1 150 150 GLU CA C 13 58.10 0.14 . 1 . . . . . . . . 6055 1 1336 . 1 1 150 150 GLU CB C 13 29.98 0.14 . 1 . . . . . . . . 6055 1 1337 . 1 1 150 150 GLU CG C 13 36.03 0.14 . 1 . . . . . . . . 6055 1 1338 . 1 1 150 150 GLU N N 15 123.89 0.26 . 1 . . . . . . . . 6055 1 1339 . 1 1 151 151 ALA H H 1 8.40 0.014 . 1 . . . . . . . . 6055 1 1340 . 1 1 151 151 ALA HA H 1 4.25 0.014 . 1 . . . . . . . . 6055 1 1341 . 1 1 151 151 ALA HB1 H 1 1.40 0.014 . 1 . . . . . . . . 6055 1 1342 . 1 1 151 151 ALA HB2 H 1 1.40 0.014 . 1 . . . . . . . . 6055 1 1343 . 1 1 151 151 ALA HB3 H 1 1.40 0.014 . 1 . . . . . . . . 6055 1 1344 . 1 1 151 151 ALA C C 13 176.44 0.14 . 1 . . . . . . . . 6055 1 1345 . 1 1 151 151 ALA CA C 13 52.53 0.14 . 1 . . . . . . . . 6055 1 1346 . 1 1 151 151 ALA CB C 13 18.70 0.14 . 1 . . . . . . . . 6055 1 1347 . 1 1 151 151 ALA N N 15 122.42 0.26 . 1 . . . . . . . . 6055 1 1348 . 1 1 152 152 ALA H H 1 7.64 0.014 . 1 . . . . . . . . 6055 1 1349 . 1 1 152 152 ALA HA H 1 4.46 0.014 . 1 . . . . . . . . 6055 1 1350 . 1 1 152 152 ALA HB1 H 1 1.39 0.014 . 1 . . . . . . . . 6055 1 1351 . 1 1 152 152 ALA HB2 H 1 1.39 0.014 . 1 . . . . . . . . 6055 1 1352 . 1 1 152 152 ALA HB3 H 1 1.39 0.014 . 1 . . . . . . . . 6055 1 1353 . 1 1 152 152 ALA C C 13 177.17 0.14 . 1 . . . . . . . . 6055 1 1354 . 1 1 152 152 ALA CA C 13 51.72 0.14 . 1 . . . . . . . . 6055 1 1355 . 1 1 152 152 ALA CB C 13 21.01 0.14 . 1 . . . . . . . . 6055 1 1356 . 1 1 152 152 ALA N N 15 121.58 0.26 . 1 . . . . . . . . 6055 1 1357 . 1 1 153 153 ASP H H 1 8.33 0.014 . 1 . . . . . . . . 6055 1 1358 . 1 1 153 153 ASP HA H 1 4.55 0.014 . 1 . . . . . . . . 6055 1 1359 . 1 1 153 153 ASP HB2 H 1 2.60 0.014 . 1 . . . . . . . . 6055 1 1360 . 1 1 153 153 ASP HB3 H 1 2.60 0.014 . 1 . . . . . . . . 6055 1 1361 . 1 1 153 153 ASP C C 13 178.05 0.14 . 1 . . . . . . . . 6055 1 1362 . 1 1 153 153 ASP CA C 13 54.22 0.14 . 1 . . . . . . . . 6055 1 1363 . 1 1 153 153 ASP CB C 13 42.07 0.14 . 1 . . . . . . . . 6055 1 1364 . 1 1 153 153 ASP N N 15 120.26 0.26 . 1 . . . . . . . . 6055 1 1365 . 1 1 154 154 VAL H H 1 8.77 0.014 . 1 . . . . . . . . 6055 1 1366 . 1 1 154 154 VAL HA H 1 3.98 0.014 . 1 . . . . . . . . 6055 1 1367 . 1 1 154 154 VAL HB H 1 2.24 0.014 . 1 . . . . . . . . 6055 1 1368 . 1 1 154 154 VAL HG11 H 1 1.20 0.014 . 1 . . . . . . . . 6055 1 1369 . 1 1 154 154 VAL HG12 H 1 1.20 0.014 . 1 . . . . . . . . 6055 1 1370 . 1 1 154 154 VAL HG13 H 1 1.20 0.014 . 1 . . . . . . . . 6055 1 1371 . 1 1 154 154 VAL HG21 H 1 1.20 0.014 . 1 . . . . . . . . 6055 1 1372 . 1 1 154 154 VAL HG22 H 1 1.20 0.014 . 1 . . . . . . . . 6055 1 1373 . 1 1 154 154 VAL HG23 H 1 1.20 0.014 . 1 . . . . . . . . 6055 1 1374 . 1 1 154 154 VAL C C 13 176.56 0.14 . 1 . . . . . . . . 6055 1 1375 . 1 1 154 154 VAL CA C 13 65.17 0.14 . 1 . . . . . . . . 6055 1 1376 . 1 1 154 154 VAL CB C 13 32.36 0.14 . 1 . . . . . . . . 6055 1 1377 . 1 1 154 154 VAL CG1 C 13 20.23 0.14 . 2 . . . . . . . . 6055 1 1378 . 1 1 154 154 VAL CG2 C 13 22.69 0.14 . 2 . . . . . . . . 6055 1 1379 . 1 1 154 154 VAL N N 15 129.78 0.26 . 1 . . . . . . . . 6055 1 1380 . 1 1 155 155 ARG H H 1 8.00 0.014 . 1 . . . . . . . . 6055 1 1381 . 1 1 155 155 ARG HA H 1 4.39 0.014 . 1 . . . . . . . . 6055 1 1382 . 1 1 155 155 ARG HB2 H 1 1.24 0.014 . 1 . . . . . . . . 6055 1 1383 . 1 1 155 155 ARG HB3 H 1 1.24 0.014 . 1 . . . . . . . . 6055 1 1384 . 1 1 155 155 ARG C C 13 178.14 0.14 . 1 . . . . . . . . 6055 1 1385 . 1 1 155 155 ARG CA C 13 59.53 0.14 . 1 . . . . . . . . 6055 1 1386 . 1 1 155 155 ARG CB C 13 30.30 0.14 . 1 . . . . . . . . 6055 1 1387 . 1 1 155 155 ARG N N 15 123.91 0.26 . 1 . . . . . . . . 6055 1 1388 . 1 1 156 156 GLN H H 1 7.70 0.014 . 1 . . . . . . . . 6055 1 1389 . 1 1 156 156 GLN HA H 1 4.14 0.014 . 1 . . . . . . . . 6055 1 1390 . 1 1 156 156 GLN HB2 H 1 1.91 0.014 . 1 . . . . . . . . 6055 1 1391 . 1 1 156 156 GLN HB3 H 1 1.91 0.014 . 1 . . . . . . . . 6055 1 1392 . 1 1 156 156 GLN HG2 H 1 2.35 0.014 . 1 . . . . . . . . 6055 1 1393 . 1 1 156 156 GLN HG3 H 1 2.35 0.014 . 1 . . . . . . . . 6055 1 1394 . 1 1 156 156 GLN HE21 H 1 7.45 0.014 . 2 . . . . . . . . 6055 1 1395 . 1 1 156 156 GLN HE22 H 1 6.72 0.014 . 2 . . . . . . . . 6055 1 1396 . 1 1 156 156 GLN C C 13 176.23 0.14 . 1 . . . . . . . . 6055 1 1397 . 1 1 156 156 GLN CA C 13 56.97 0.14 . 1 . . . . . . . . 6055 1 1398 . 1 1 156 156 GLN CB C 13 28.97 0.14 . 1 . . . . . . . . 6055 1 1399 . 1 1 156 156 GLN CG C 13 34.11 0.14 . 1 . . . . . . . . 6055 1 1400 . 1 1 156 156 GLN N N 15 114.18 0.26 . 1 . . . . . . . . 6055 1 1401 . 1 1 156 156 GLN NE2 N 15 111.97 0.26 . 2 . . . . . . . . 6055 1 1402 . 1 1 157 157 SER H H 1 7.79 0.014 . 1 . . . . . . . . 6055 1 1403 . 1 1 157 157 SER HA H 1 4.57 0.014 . 1 . . . . . . . . 6055 1 1404 . 1 1 157 157 SER HB2 H 1 3.88 0.014 . 2 . . . . . . . . 6055 1 1405 . 1 1 157 157 SER HB3 H 1 3.94 0.014 . 2 . . . . . . . . 6055 1 1406 . 1 1 157 157 SER C C 13 173.41 0.14 . 1 . . . . . . . . 6055 1 1407 . 1 1 157 157 SER CA C 13 58.96 0.14 . 1 . . . . . . . . 6055 1 1408 . 1 1 157 157 SER CB C 13 65.27 0.14 . 1 . . . . . . . . 6055 1 1409 . 1 1 157 157 SER N N 15 110.35 0.26 . 1 . . . . . . . . 6055 1 1410 . 1 1 158 158 PHE H H 1 8.21 0.014 . 1 . . . . . . . . 6055 1 1411 . 1 1 158 158 PHE HA H 1 4.78 0.014 . 1 . . . . . . . . 6055 1 1412 . 1 1 158 158 PHE HB2 H 1 2.91 0.014 . 2 . . . . . . . . 6055 1 1413 . 1 1 158 158 PHE HB3 H 1 3.56 0.014 . 2 . . . . . . . . 6055 1 1414 . 1 1 158 158 PHE C C 13 174.80 0.14 . 1 . . . . . . . . 6055 1 1415 . 1 1 158 158 PHE CA C 13 59.82 0.14 . 1 . . . . . . . . 6055 1 1416 . 1 1 158 158 PHE CB C 13 41.84 0.14 . 1 . . . . . . . . 6055 1 1417 . 1 1 158 158 PHE N N 15 122.89 0.26 . 1 . . . . . . . . 6055 1 1418 . 1 1 159 159 CYS H H 1 8.34 0.014 . 1 . . . . . . . . 6055 1 1419 . 1 1 159 159 CYS HA H 1 4.23 0.014 . 1 . . . . . . . . 6055 1 1420 . 1 1 159 159 CYS HB2 H 1 1.87 0.014 . 1 . . . . . . . . 6055 1 1421 . 1 1 159 159 CYS HB3 H 1 1.87 0.014 . 1 . . . . . . . . 6055 1 1422 . 1 1 159 159 CYS C C 13 176.52 0.14 . 1 . . . . . . . . 6055 1 1423 . 1 1 159 159 CYS CA C 13 65.55 0.14 . 1 . . . . . . . . 6055 1 1424 . 1 1 159 159 CYS CB C 13 32.86 0.14 . 1 . . . . . . . . 6055 1 1425 . 1 1 159 159 CYS N N 15 117.72 0.26 . 1 . . . . . . . . 6055 1 1426 . 1 1 160 160 CYS H H 1 7.38 0.014 . 1 . . . . . . . . 6055 1 1427 . 1 1 160 160 CYS HA H 1 4.09 0.014 . 1 . . . . . . . . 6055 1 1428 . 1 1 160 160 CYS HB2 H 1 2.51 0.014 . 2 . . . . . . . . 6055 1 1429 . 1 1 160 160 CYS HB3 H 1 2.70 0.014 . 2 . . . . . . . . 6055 1 1430 . 1 1 160 160 CYS C C 13 173.14 0.14 . 1 . . . . . . . . 6055 1 1431 . 1 1 160 160 CYS CA C 13 59.44 0.14 . 1 . . . . . . . . 6055 1 1432 . 1 1 160 160 CYS CB C 13 26.77 0.14 . 1 . . . . . . . . 6055 1 1433 . 1 1 160 160 CYS N N 15 110.48 0.26 . 1 . . . . . . . . 6055 1 1434 . 1 1 161 161 HIS H H 1 7.42 0.014 . 1 . . . . . . . . 6055 1 1435 . 1 1 161 161 HIS HA H 1 4.98 0.014 . 1 . . . . . . . . 6055 1 1436 . 1 1 161 161 HIS HB2 H 1 2.62 0.014 . 2 . . . . . . . . 6055 1 1437 . 1 1 161 161 HIS HB3 H 1 3.37 0.014 . 2 . . . . . . . . 6055 1 1438 . 1 1 161 161 HIS C C 13 173.25 0.14 . 1 . . . . . . . . 6055 1 1439 . 1 1 161 161 HIS CA C 13 54.98 0.14 . 1 . . . . . . . . 6055 1 1440 . 1 1 161 161 HIS CB C 13 33.24 0.14 . 1 . . . . . . . . 6055 1 1441 . 1 1 161 161 HIS N N 15 117.95 0.26 . 1 . . . . . . . . 6055 1 1442 . 1 1 162 162 VAL H H 1 6.64 0.014 . 1 . . . . . . . . 6055 1 1443 . 1 1 162 162 VAL HA H 1 4.20 0.014 . 1 . . . . . . . . 6055 1 1444 . 1 1 162 162 VAL HB H 1 1.57 0.014 . 1 . . . . . . . . 6055 1 1445 . 1 1 162 162 VAL HG11 H 1 -0.05 0.014 . 2 . . . . . . . . 6055 1 1446 . 1 1 162 162 VAL HG12 H 1 -0.05 0.014 . 2 . . . . . . . . 6055 1 1447 . 1 1 162 162 VAL HG13 H 1 -0.05 0.014 . 2 . . . . . . . . 6055 1 1448 . 1 1 162 162 VAL HG21 H 1 0.81 0.014 . 2 . . . . . . . . 6055 1 1449 . 1 1 162 162 VAL HG22 H 1 0.81 0.014 . 2 . . . . . . . . 6055 1 1450 . 1 1 162 162 VAL HG23 H 1 0.81 0.014 . 2 . . . . . . . . 6055 1 1451 . 1 1 162 162 VAL C C 13 173.56 0.14 . 1 . . . . . . . . 6055 1 1452 . 1 1 162 162 VAL CA C 13 61.08 0.14 . 1 . . . . . . . . 6055 1 1453 . 1 1 162 162 VAL CB C 13 31.71 0.14 . 1 . . . . . . . . 6055 1 1454 . 1 1 162 162 VAL CG1 C 13 18.81 0.14 . 2 . . . . . . . . 6055 1 1455 . 1 1 162 162 VAL CG2 C 13 21.29 0.14 . 2 . . . . . . . . 6055 1 1456 . 1 1 162 162 VAL N N 15 124.38 0.26 . 1 . . . . . . . . 6055 1 1457 . 1 1 163 163 HIS H H 1 7.43 0.014 . 1 . . . . . . . . 6055 1 1458 . 1 1 163 163 HIS HA H 1 5.38 0.014 . 1 . . . . . . . . 6055 1 1459 . 1 1 163 163 HIS HB2 H 1 2.58 0.014 . 1 . . . . . . . . 6055 1 1460 . 1 1 163 163 HIS HB3 H 1 2.58 0.014 . 1 . . . . . . . . 6055 1 1461 . 1 1 163 163 HIS C C 13 175.51 0.14 . 1 . . . . . . . . 6055 1 1462 . 1 1 163 163 HIS CA C 13 52.73 0.14 . 1 . . . . . . . . 6055 1 1463 . 1 1 163 163 HIS CB C 13 33.32 0.14 . 1 . . . . . . . . 6055 1 1464 . 1 1 163 163 HIS N N 15 121.91 0.26 . 1 . . . . . . . . 6055 1 1465 . 1 1 164 164 PHE H H 1 7.87 0.014 . 1 . . . . . . . . 6055 1 1466 . 1 1 164 164 PHE HA H 1 5.61 0.014 . 1 . . . . . . . . 6055 1 1467 . 1 1 164 164 PHE HB2 H 1 2.75 0.014 . 2 . . . . . . . . 6055 1 1468 . 1 1 164 164 PHE HB3 H 1 2.92 0.014 . 2 . . . . . . . . 6055 1 1469 . 1 1 164 164 PHE C C 13 175.21 0.14 . 1 . . . . . . . . 6055 1 1470 . 1 1 164 164 PHE CA C 13 57.36 0.14 . 1 . . . . . . . . 6055 1 1471 . 1 1 164 164 PHE CB C 13 43.21 0.14 . 1 . . . . . . . . 6055 1 1472 . 1 1 164 164 PHE N N 15 113.35 0.26 . 1 . . . . . . . . 6055 1 1473 . 1 1 165 165 PHE H H 1 8.76 0.014 . 1 . . . . . . . . 6055 1 1474 . 1 1 165 165 PHE HA H 1 5.84 0.014 . 1 . . . . . . . . 6055 1 1475 . 1 1 165 165 PHE HB2 H 1 2.45 0.014 . 2 . . . . . . . . 6055 1 1476 . 1 1 165 165 PHE HB3 H 1 3.15 0.014 . 2 . . . . . . . . 6055 1 1477 . 1 1 165 165 PHE C C 13 176.74 0.14 . 1 . . . . . . . . 6055 1 1478 . 1 1 165 165 PHE CA C 13 55.54 0.14 . 1 . . . . . . . . 6055 1 1479 . 1 1 165 165 PHE CB C 13 45.90 0.14 . 1 . . . . . . . . 6055 1 1480 . 1 1 165 165 PHE N N 15 113.59 0.26 . 1 . . . . . . . . 6055 1 1481 . 1 1 166 166 ALA H H 1 10.86 0.014 . 1 . . . . . . . . 6055 1 1482 . 1 1 166 166 ALA HA H 1 3.83 0.014 . 1 . . . . . . . . 6055 1 1483 . 1 1 166 166 ALA HB1 H 1 1.53 0.014 . 1 . . . . . . . . 6055 1 1484 . 1 1 166 166 ALA HB2 H 1 1.53 0.014 . 1 . . . . . . . . 6055 1 1485 . 1 1 166 166 ALA HB3 H 1 1.53 0.014 . 1 . . . . . . . . 6055 1 1486 . 1 1 166 166 ALA C C 13 175.65 0.14 . 1 . . . . . . . . 6055 1 1487 . 1 1 166 166 ALA CA C 13 55.09 0.14 . 1 . . . . . . . . 6055 1 1488 . 1 1 166 166 ALA CB C 13 18.91 0.14 . 1 . . . . . . . . 6055 1 1489 . 1 1 166 166 ALA N N 15 122.36 0.26 . 1 . . . . . . . . 6055 1 1490 . 1 1 167 167 SER H H 1 7.17 0.014 . 1 . . . . . . . . 6055 1 1491 . 1 1 167 167 SER HA H 1 5.00 0.014 . 1 . . . . . . . . 6055 1 1492 . 1 1 167 167 SER HB2 H 1 4.02 0.014 . 2 . . . . . . . . 6055 1 1493 . 1 1 167 167 SER HB3 H 1 4.09 0.014 . 2 . . . . . . . . 6055 1 1494 . 1 1 167 167 SER C C 13 173.71 0.14 . 1 . . . . . . . . 6055 1 1495 . 1 1 167 167 SER CA C 13 56.10 0.14 . 1 . . . . . . . . 6055 1 1496 . 1 1 167 167 SER CB C 13 66.33 0.14 . 1 . . . . . . . . 6055 1 1497 . 1 1 167 167 SER N N 15 103.38 0.26 . 1 . . . . . . . . 6055 1 1498 . 1 1 168 168 VAL H H 1 9.36 0.014 . 1 . . . . . . . . 6055 1 1499 . 1 1 168 168 VAL HA H 1 3.64 0.014 . 1 . . . . . . . . 6055 1 1500 . 1 1 168 168 VAL HB H 1 2.35 0.014 . 1 . . . . . . . . 6055 1 1501 . 1 1 168 168 VAL HG11 H 1 0.98 0.014 . 2 . . . . . . . . 6055 1 1502 . 1 1 168 168 VAL HG12 H 1 0.98 0.014 . 2 . . . . . . . . 6055 1 1503 . 1 1 168 168 VAL HG13 H 1 0.98 0.014 . 2 . . . . . . . . 6055 1 1504 . 1 1 168 168 VAL HG21 H 1 0.86 0.014 . 2 . . . . . . . . 6055 1 1505 . 1 1 168 168 VAL HG22 H 1 0.86 0.014 . 2 . . . . . . . . 6055 1 1506 . 1 1 168 168 VAL HG23 H 1 0.86 0.014 . 2 . . . . . . . . 6055 1 1507 . 1 1 168 168 VAL CA C 13 68.21 0.14 . 1 . . . . . . . . 6055 1 1508 . 1 1 168 168 VAL CB C 13 29.53 0.14 . 1 . . . . . . . . 6055 1 1509 . 1 1 168 168 VAL CG1 C 13 22.95 0.14 . 2 . . . . . . . . 6055 1 1510 . 1 1 168 168 VAL CG2 C 13 21.07 0.14 . 2 . . . . . . . . 6055 1 1511 . 1 1 168 168 VAL N N 15 121.34 0.26 . 1 . . . . . . . . 6055 1 1512 . 1 1 169 169 PRO HA H 1 4.41 0.014 . 1 . . . . . . . . 6055 1 1513 . 1 1 169 169 PRO HB2 H 1 1.81 0.014 . 2 . . . . . . . . 6055 1 1514 . 1 1 169 169 PRO HB3 H 1 2.37 0.014 . 2 . . . . . . . . 6055 1 1515 . 1 1 169 169 PRO HG2 H 1 1.96 0.014 . 2 . . . . . . . . 6055 1 1516 . 1 1 169 169 PRO HG3 H 1 2.14 0.014 . 2 . . . . . . . . 6055 1 1517 . 1 1 169 169 PRO HD2 H 1 3.81 0.014 . 1 . . . . . . . . 6055 1 1518 . 1 1 169 169 PRO HD3 H 1 3.81 0.014 . 1 . . . . . . . . 6055 1 1519 . 1 1 169 169 PRO C C 13 180.11 0.14 . 1 . . . . . . . . 6055 1 1520 . 1 1 169 169 PRO CA C 13 66.28 0.14 . 1 . . . . . . . . 6055 1 1521 . 1 1 169 169 PRO CB C 13 30.91 0.14 . 1 . . . . . . . . 6055 1 1522 . 1 1 169 169 PRO CG C 13 28.97 0.14 . 1 . . . . . . . . 6055 1 1523 . 1 1 169 169 PRO CD C 13 49.14 0.14 . 1 . . . . . . . . 6055 1 1524 . 1 1 170 170 THR H H 1 7.65 0.014 . 1 . . . . . . . . 6055 1 1525 . 1 1 170 170 THR HA H 1 4.00 0.014 . 1 . . . . . . . . 6055 1 1526 . 1 1 170 170 THR HB H 1 4.17 0.014 . 1 . . . . . . . . 6055 1 1527 . 1 1 170 170 THR HG21 H 1 1.44 0.014 . 1 . . . . . . . . 6055 1 1528 . 1 1 170 170 THR HG22 H 1 1.44 0.014 . 1 . . . . . . . . 6055 1 1529 . 1 1 170 170 THR HG23 H 1 1.44 0.014 . 1 . . . . . . . . 6055 1 1530 . 1 1 170 170 THR C C 13 176.34 0.14 . 1 . . . . . . . . 6055 1 1531 . 1 1 170 170 THR CA C 13 66.33 0.14 . 1 . . . . . . . . 6055 1 1532 . 1 1 170 170 THR CB C 13 68.53 0.14 . 1 . . . . . . . . 6055 1 1533 . 1 1 170 170 THR CG2 C 13 23.52 0.14 . 2 . . . . . . . . 6055 1 1534 . 1 1 170 170 THR N N 15 113.97 0.26 . 1 . . . . . . . . 6055 1 1535 . 1 1 171 171 ALA H H 1 7.75 0.014 . 1 . . . . . . . . 6055 1 1536 . 1 1 171 171 ALA HA H 1 3.22 0.014 . 1 . . . . . . . . 6055 1 1537 . 1 1 171 171 ALA HB1 H 1 0.91 0.014 . 1 . . . . . . . . 6055 1 1538 . 1 1 171 171 ALA HB2 H 1 0.91 0.014 . 1 . . . . . . . . 6055 1 1539 . 1 1 171 171 ALA HB3 H 1 0.91 0.014 . 1 . . . . . . . . 6055 1 1540 . 1 1 171 171 ALA C C 13 179.16 0.14 . 1 . . . . . . . . 6055 1 1541 . 1 1 171 171 ALA CA C 13 54.73 0.14 . 1 . . . . . . . . 6055 1 1542 . 1 1 171 171 ALA CB C 13 19.39 0.14 . 1 . . . . . . . . 6055 1 1543 . 1 1 171 171 ALA N N 15 126.22 0.26 . 1 . . . . . . . . 6055 1 1544 . 1 1 172 172 GLU H H 1 8.92 0.014 . 1 . . . . . . . . 6055 1 1545 . 1 1 172 172 GLU HA H 1 3.94 0.014 . 1 . . . . . . . . 6055 1 1546 . 1 1 172 172 GLU HB2 H 1 1.97 0.014 . 2 . . . . . . . . 6055 1 1547 . 1 1 172 172 GLU HB3 H 1 2.11 0.014 . 2 . . . . . . . . 6055 1 1548 . 1 1 172 172 GLU HG2 H 1 2.41 0.014 . 1 . . . . . . . . 6055 1 1549 . 1 1 172 172 GLU HG3 H 1 2.41 0.014 . 1 . . . . . . . . 6055 1 1550 . 1 1 172 172 GLU C C 13 176.89 0.14 . 1 . . . . . . . . 6055 1 1551 . 1 1 172 172 GLU CA C 13 59.60 0.14 . 1 . . . . . . . . 6055 1 1552 . 1 1 172 172 GLU CB C 13 29.39 0.14 . 1 . . . . . . . . 6055 1 1553 . 1 1 172 172 GLU CG C 13 37.24 0.14 . 1 . . . . . . . . 6055 1 1554 . 1 1 172 172 GLU N N 15 118.52 0.26 . 1 . . . . . . . . 6055 1 1555 . 1 1 173 173 ASP H H 1 7.96 0.014 . 1 . . . . . . . . 6055 1 1556 . 1 1 173 173 ASP HA H 1 4.44 0.014 . 1 . . . . . . . . 6055 1 1557 . 1 1 173 173 ASP HB2 H 1 2.83 0.014 . 1 . . . . . . . . 6055 1 1558 . 1 1 173 173 ASP HB3 H 1 2.83 0.014 . 1 . . . . . . . . 6055 1 1559 . 1 1 173 173 ASP C C 13 179.05 0.14 . 1 . . . . . . . . 6055 1 1560 . 1 1 173 173 ASP CA C 13 57.49 0.14 . 1 . . . . . . . . 6055 1 1561 . 1 1 173 173 ASP CB C 13 41.30 0.14 . 1 . . . . . . . . 6055 1 1562 . 1 1 173 173 ASP N N 15 121.87 0.26 . 1 . . . . . . . . 6055 1 1563 . 1 1 174 174 TRP H H 1 8.01 0.014 . 1 . . . . . . . . 6055 1 1564 . 1 1 174 174 TRP HA H 1 4.20 0.014 . 1 . . . . . . . . 6055 1 1565 . 1 1 174 174 TRP HB2 H 1 3.30 0.014 . 1 . . . . . . . . 6055 1 1566 . 1 1 174 174 TRP HB3 H 1 3.30 0.014 . 1 . . . . . . . . 6055 1 1567 . 1 1 174 174 TRP C C 13 179.87 0.14 . 1 . . . . . . . . 6055 1 1568 . 1 1 174 174 TRP CA C 13 62.04 0.14 . 1 . . . . . . . . 6055 1 1569 . 1 1 174 174 TRP CB C 13 29.03 0.14 . 1 . . . . . . . . 6055 1 1570 . 1 1 174 174 TRP N N 15 122.85 0.26 . 1 . . . . . . . . 6055 1 1571 . 1 1 175 175 ALA H H 1 9.43 0.014 . 1 . . . . . . . . 6055 1 1572 . 1 1 175 175 ALA HA H 1 3.70 0.014 . 1 . . . . . . . . 6055 1 1573 . 1 1 175 175 ALA HB1 H 1 1.56 0.014 . 1 . . . . . . . . 6055 1 1574 . 1 1 175 175 ALA HB2 H 1 1.56 0.014 . 1 . . . . . . . . 6055 1 1575 . 1 1 175 175 ALA HB3 H 1 1.56 0.014 . 1 . . . . . . . . 6055 1 1576 . 1 1 175 175 ALA C C 13 173.36 0.14 . 1 . . . . . . . . 6055 1 1577 . 1 1 175 175 ALA CA C 13 55.58 0.14 . 1 . . . . . . . . 6055 1 1578 . 1 1 175 175 ALA CB C 13 17.88 0.14 . 1 . . . . . . . . 6055 1 1579 . 1 1 175 175 ALA N N 15 124.64 0.26 . 1 . . . . . . . . 6055 1 1580 . 1 1 176 176 SER H H 1 7.93 0.014 . 1 . . . . . . . . 6055 1 1581 . 1 1 176 176 SER HA H 1 4.22 0.014 . 1 . . . . . . . . 6055 1 1582 . 1 1 176 176 SER HB2 H 1 4.04 0.014 . 1 . . . . . . . . 6055 1 1583 . 1 1 176 176 SER HB3 H 1 4.04 0.014 . 1 . . . . . . . . 6055 1 1584 . 1 1 176 176 SER C C 13 175.23 0.14 . 1 . . . . . . . . 6055 1 1585 . 1 1 176 176 SER CA C 13 61.11 0.14 . 1 . . . . . . . . 6055 1 1586 . 1 1 176 176 SER CB C 13 62.98 0.14 . 1 . . . . . . . . 6055 1 1587 . 1 1 176 176 SER N N 15 115.01 0.26 . 1 . . . . . . . . 6055 1 1588 . 1 1 177 177 LYS H H 1 7.20 0.014 . 1 . . . . . . . . 6055 1 1589 . 1 1 177 177 LYS HA H 1 4.26 0.014 . 1 . . . . . . . . 6055 1 1590 . 1 1 177 177 LYS HB2 H 1 1.44 0.014 . 2 . . . . . . . . 6055 1 1591 . 1 1 177 177 LYS HB3 H 1 1.76 0.014 . 2 . . . . . . . . 6055 1 1592 . 1 1 177 177 LYS HD2 H 1 1.56 0.014 . 1 . . . . . . . . 6055 1 1593 . 1 1 177 177 LYS HD3 H 1 1.56 0.014 . 1 . . . . . . . . 6055 1 1594 . 1 1 177 177 LYS HE2 H 1 2.91 0.014 . 1 . . . . . . . . 6055 1 1595 . 1 1 177 177 LYS HE3 H 1 2.91 0.014 . 1 . . . . . . . . 6055 1 1596 . 1 1 177 177 LYS C C 13 175.44 0.14 . 1 . . . . . . . . 6055 1 1597 . 1 1 177 177 LYS CA C 13 55.83 0.14 . 1 . . . . . . . . 6055 1 1598 . 1 1 177 177 LYS CB C 13 32.31 0.14 . 1 . . . . . . . . 6055 1 1599 . 1 1 177 177 LYS CG C 13 23.11 0.14 . 1 . . . . . . . . 6055 1 1600 . 1 1 177 177 LYS CD C 13 28.69 0.14 . 1 . . . . . . . . 6055 1 1601 . 1 1 177 177 LYS CE C 13 42.15 0.14 . 1 . . . . . . . . 6055 1 1602 . 1 1 177 177 LYS N N 15 119.83 0.26 . 1 . . . . . . . . 6055 1 1603 . 1 1 178 178 HIS H H 1 7.46 0.014 . 1 . . . . . . . . 6055 1 1604 . 1 1 178 178 HIS HA H 1 4.45 0.014 . 1 . . . . . . . . 6055 1 1605 . 1 1 178 178 HIS HB2 H 1 2.98 0.014 . 2 . . . . . . . . 6055 1 1606 . 1 1 178 178 HIS HB3 H 1 1.91 0.014 . 2 . . . . . . . . 6055 1 1607 . 1 1 178 178 HIS C C 13 174.05 0.14 . 1 . . . . . . . . 6055 1 1608 . 1 1 178 178 HIS CA C 13 55.92 0.14 . 1 . . . . . . . . 6055 1 1609 . 1 1 178 178 HIS CB C 13 28.54 0.14 . 1 . . . . . . . . 6055 1 1610 . 1 1 178 178 HIS N N 15 120.44 0.26 . 1 . . . . . . . . 6055 1 1611 . 1 1 179 179 GLN H H 1 7.86 0.014 . 1 . . . . . . . . 6055 1 1612 . 1 1 179 179 GLN HA H 1 4.08 0.014 . 1 . . . . . . . . 6055 1 1613 . 1 1 179 179 GLN HB2 H 1 2.24 0.014 . 1 . . . . . . . . 6055 1 1614 . 1 1 179 179 GLN HB3 H 1 2.24 0.014 . 1 . . . . . . . . 6055 1 1615 . 1 1 179 179 GLN HG2 H 1 2.34 0.014 . 1 . . . . . . . . 6055 1 1616 . 1 1 179 179 GLN HG3 H 1 2.34 0.014 . 1 . . . . . . . . 6055 1 1617 . 1 1 179 179 GLN HE21 H 1 7.46 0.014 . 2 . . . . . . . . 6055 1 1618 . 1 1 179 179 GLN HE22 H 1 6.86 0.014 . 2 . . . . . . . . 6055 1 1619 . 1 1 179 179 GLN C C 13 176.68 0.14 . 1 . . . . . . . . 6055 1 1620 . 1 1 179 179 GLN CA C 13 57.12 0.14 . 1 . . . . . . . . 6055 1 1621 . 1 1 179 179 GLN CB C 13 29.07 0.14 . 1 . . . . . . . . 6055 1 1622 . 1 1 179 179 GLN CG C 13 34.21 0.14 . 1 . . . . . . . . 6055 1 1623 . 1 1 179 179 GLN N N 15 117.37 0.26 . 1 . . . . . . . . 6055 1 1624 . 1 1 179 179 GLN NE2 N 15 112.95 0.26 . 2 . . . . . . . . 6055 1 1625 . 1 1 180 180 GLY H H 1 8.61 0.014 . 1 . . . . . . . . 6055 1 1626 . 1 1 180 180 GLY HA2 H 1 3.88 0.014 . 2 . . . . . . . . 6055 1 1627 . 1 1 180 180 GLY HA3 H 1 3.99 0.014 . 2 . . . . . . . . 6055 1 1628 . 1 1 180 180 GLY C C 13 174.45 0.14 . 1 . . . . . . . . 6055 1 1629 . 1 1 180 180 GLY CA C 13 45.11 0.14 . 1 . . . . . . . . 6055 1 1630 . 1 1 180 180 GLY N N 15 108.51 0.26 . 1 . . . . . . . . 6055 1 1631 . 1 1 181 181 LEU H H 1 7.38 0.014 . 1 . . . . . . . . 6055 1 1632 . 1 1 181 181 LEU HA H 1 4.37 0.014 . 1 . . . . . . . . 6055 1 1633 . 1 1 181 181 LEU HB2 H 1 1.19 0.014 . 2 . . . . . . . . 6055 1 1634 . 1 1 181 181 LEU HB3 H 1 1.86 0.014 . 2 . . . . . . . . 6055 1 1635 . 1 1 181 181 LEU HG H 1 1.50 0.014 . 1 . . . . . . . . 6055 1 1636 . 1 1 181 181 LEU HD11 H 1 0.41 0.014 . 2 . . . . . . . . 6055 1 1637 . 1 1 181 181 LEU HD12 H 1 0.41 0.014 . 2 . . . . . . . . 6055 1 1638 . 1 1 181 181 LEU HD13 H 1 0.41 0.014 . 2 . . . . . . . . 6055 1 1639 . 1 1 181 181 LEU HD21 H 1 0.66 0.014 . 2 . . . . . . . . 6055 1 1640 . 1 1 181 181 LEU HD22 H 1 0.66 0.014 . 2 . . . . . . . . 6055 1 1641 . 1 1 181 181 LEU HD23 H 1 0.66 0.014 . 2 . . . . . . . . 6055 1 1642 . 1 1 181 181 LEU C C 13 176.62 0.14 . 1 . . . . . . . . 6055 1 1643 . 1 1 181 181 LEU CA C 13 53.92 0.14 . 1 . . . . . . . . 6055 1 1644 . 1 1 181 181 LEU CB C 13 41.59 0.14 . 1 . . . . . . . . 6055 1 1645 . 1 1 181 181 LEU CG C 13 26.48 0.14 . 1 . . . . . . . . 6055 1 1646 . 1 1 181 181 LEU CD1 C 13 21.93 0.14 . 2 . . . . . . . . 6055 1 1647 . 1 1 181 181 LEU CD2 C 13 25.16 0.14 . 2 . . . . . . . . 6055 1 1648 . 1 1 181 181 LEU N N 15 121.24 0.26 . 1 . . . . . . . . 6055 1 1649 . 1 1 182 182 GLU H H 1 8.80 0.014 . 1 . . . . . . . . 6055 1 1650 . 1 1 182 182 GLU HA H 1 4.81 0.014 . 1 . . . . . . . . 6055 1 1651 . 1 1 182 182 GLU HB2 H 1 2.00 0.014 . 1 . . . . . . . . 6055 1 1652 . 1 1 182 182 GLU HB3 H 1 2.00 0.014 . 1 . . . . . . . . 6055 1 1653 . 1 1 182 182 GLU HG2 H 1 2.22 0.014 . 1 . . . . . . . . 6055 1 1654 . 1 1 182 182 GLU HG3 H 1 2.22 0.014 . 1 . . . . . . . . 6055 1 1655 . 1 1 182 182 GLU C C 13 177.59 0.14 . 1 . . . . . . . . 6055 1 1656 . 1 1 182 182 GLU CA C 13 57.49 0.14 . 1 . . . . . . . . 6055 1 1657 . 1 1 182 182 GLU CB C 13 29.58 0.14 . 1 . . . . . . . . 6055 1 1658 . 1 1 182 182 GLU CG C 13 36.02 0.14 . 1 . . . . . . . . 6055 1 1659 . 1 1 182 182 GLU N N 15 126.81 0.26 . 1 . . . . . . . . 6055 1 1660 . 1 1 183 183 GLY H H 1 9.05 0.014 . 1 . . . . . . . . 6055 1 1661 . 1 1 183 183 GLY HA2 H 1 3.87 0.014 . 1 . . . . . . . . 6055 1 1662 . 1 1 183 183 GLY HA3 H 1 3.87 0.014 . 1 . . . . . . . . 6055 1 1663 . 1 1 183 183 GLY CA C 13 46.22 0.14 . 1 . . . . . . . . 6055 1 1664 . 1 1 183 183 GLY N N 15 113.60 0.26 . 1 . . . . . . . . 6055 1 1665 . 1 1 184 184 LEU H H 1 8.35 0.014 . 1 . . . . . . . . 6055 1 1666 . 1 1 184 184 LEU HA H 1 5.06 0.014 . 1 . . . . . . . . 6055 1 1667 . 1 1 184 184 LEU HB2 H 1 1.83 0.014 . 2 . . . . . . . . 6055 1 1668 . 1 1 184 184 LEU HB3 H 1 1.46 0.014 . 2 . . . . . . . . 6055 1 1669 . 1 1 184 184 LEU HG H 1 1.57 0.014 . 1 . . . . . . . . 6055 1 1670 . 1 1 184 184 LEU HD11 H 1 1.15 0.014 . 2 . . . . . . . . 6055 1 1671 . 1 1 184 184 LEU HD12 H 1 1.15 0.014 . 2 . . . . . . . . 6055 1 1672 . 1 1 184 184 LEU HD13 H 1 1.15 0.014 . 2 . . . . . . . . 6055 1 1673 . 1 1 184 184 LEU HD21 H 1 1.06 0.014 . 2 . . . . . . . . 6055 1 1674 . 1 1 184 184 LEU HD22 H 1 1.06 0.014 . 2 . . . . . . . . 6055 1 1675 . 1 1 184 184 LEU HD23 H 1 1.06 0.014 . 2 . . . . . . . . 6055 1 1676 . 1 1 184 184 LEU C C 13 176.27 0.14 . 1 . . . . . . . . 6055 1 1677 . 1 1 184 184 LEU CA C 13 55.66 0.14 . 1 . . . . . . . . 6055 1 1678 . 1 1 184 184 LEU CB C 13 41.92 0.14 . 1 . . . . . . . . 6055 1 1679 . 1 1 184 184 LEU CG C 13 27.56 0.14 . 1 . . . . . . . . 6055 1 1680 . 1 1 184 184 LEU CD1 C 13 23.78 0.14 . 2 . . . . . . . . 6055 1 1681 . 1 1 184 184 LEU CD2 C 13 27.59 0.14 . 2 . . . . . . . . 6055 1 1682 . 1 1 184 184 LEU N N 15 116.43 0.26 . 1 . . . . . . . . 6055 1 1683 . 1 1 185 185 ALA H H 1 9.25 0.014 . 1 . . . . . . . . 6055 1 1684 . 1 1 185 185 ALA HA H 1 4.62 0.014 . 1 . . . . . . . . 6055 1 1685 . 1 1 185 185 ALA HB1 H 1 1.22 0.014 . 1 . . . . . . . . 6055 1 1686 . 1 1 185 185 ALA HB2 H 1 1.22 0.014 . 1 . . . . . . . . 6055 1 1687 . 1 1 185 185 ALA HB3 H 1 1.22 0.014 . 1 . . . . . . . . 6055 1 1688 . 1 1 185 185 ALA C C 13 174.19 0.14 . 1 . . . . . . . . 6055 1 1689 . 1 1 185 185 ALA CA C 13 51.02 0.14 . 1 . . . . . . . . 6055 1 1690 . 1 1 185 185 ALA CB C 13 22.10 0.14 . 1 . . . . . . . . 6055 1 1691 . 1 1 185 185 ALA N N 15 131.04 0.26 . 1 . . . . . . . . 6055 1 1692 . 1 1 186 186 ILE H H 1 8.43 0.014 . 1 . . . . . . . . 6055 1 1693 . 1 1 186 186 ILE HA H 1 4.82 0.014 . 1 . . . . . . . . 6055 1 1694 . 1 1 186 186 ILE HB H 1 2.01 0.014 . 1 . . . . . . . . 6055 1 1695 . 1 1 186 186 ILE HG12 H 1 0.94 0.014 . 2 . . . . . . . . 6055 1 1696 . 1 1 186 186 ILE HG13 H 1 1.53 0.014 . 2 . . . . . . . . 6055 1 1697 . 1 1 186 186 ILE HG21 H 1 0.77 0.014 . 1 . . . . . . . . 6055 1 1698 . 1 1 186 186 ILE HG22 H 1 0.77 0.014 . 1 . . . . . . . . 6055 1 1699 . 1 1 186 186 ILE HG23 H 1 0.77 0.014 . 1 . . . . . . . . 6055 1 1700 . 1 1 186 186 ILE HD11 H 1 0.56 0.014 . 1 . . . . . . . . 6055 1 1701 . 1 1 186 186 ILE HD12 H 1 0.56 0.014 . 1 . . . . . . . . 6055 1 1702 . 1 1 186 186 ILE HD13 H 1 0.56 0.014 . 1 . . . . . . . . 6055 1 1703 . 1 1 186 186 ILE C C 13 176.32 0.14 . 1 . . . . . . . . 6055 1 1704 . 1 1 186 186 ILE CA C 13 57.50 0.14 . 1 . . . . . . . . 6055 1 1705 . 1 1 186 186 ILE CB C 13 36.75 0.14 . 1 . . . . . . . . 6055 1 1706 . 1 1 186 186 ILE CG1 C 13 25.67 0.14 . 2 . . . . . . . . 6055 1 1707 . 1 1 186 186 ILE CG2 C 13 19.95 0.14 . 2 . . . . . . . . 6055 1 1708 . 1 1 186 186 ILE CD1 C 13 10.08 0.14 . 2 . . . . . . . . 6055 1 1709 . 1 1 186 186 ILE N N 15 119.78 0.26 . 1 . . . . . . . . 6055 1 1710 . 1 1 187 187 VAL H H 1 8.79 0.014 . 1 . . . . . . . . 6055 1 1711 . 1 1 187 187 VAL HA H 1 4.94 0.014 . 1 . . . . . . . . 6055 1 1712 . 1 1 187 187 VAL HB H 1 2.43 0.014 . 1 . . . . . . . . 6055 1 1713 . 1 1 187 187 VAL HG11 H 1 0.81 0.014 . 2 . . . . . . . . 6055 1 1714 . 1 1 187 187 VAL HG12 H 1 0.81 0.014 . 2 . . . . . . . . 6055 1 1715 . 1 1 187 187 VAL HG13 H 1 0.81 0.014 . 2 . . . . . . . . 6055 1 1716 . 1 1 187 187 VAL HG21 H 1 0.65 0.014 . 2 . . . . . . . . 6055 1 1717 . 1 1 187 187 VAL HG22 H 1 0.65 0.014 . 2 . . . . . . . . 6055 1 1718 . 1 1 187 187 VAL HG23 H 1 0.65 0.014 . 2 . . . . . . . . 6055 1 1719 . 1 1 187 187 VAL C C 13 175.10 0.14 . 1 . . . . . . . . 6055 1 1720 . 1 1 187 187 VAL CA C 13 57.82 0.14 . 1 . . . . . . . . 6055 1 1721 . 1 1 187 187 VAL CB C 13 35.83 0.14 . 1 . . . . . . . . 6055 1 1722 . 1 1 187 187 VAL CG1 C 13 22.10 0.14 . 2 . . . . . . . . 6055 1 1723 . 1 1 187 187 VAL CG2 C 13 18.66 0.14 . 2 . . . . . . . . 6055 1 1724 . 1 1 187 187 VAL N N 15 119.00 0.26 . 1 . . . . . . . . 6055 1 1725 . 1 1 188 188 SER H H 1 9.31 0.014 . 1 . . . . . . . . 6055 1 1726 . 1 1 188 188 SER HA H 1 4.59 0.014 . 1 . . . . . . . . 6055 1 1727 . 1 1 188 188 SER HB2 H 1 4.21 0.014 . 1 . . . . . . . . 6055 1 1728 . 1 1 188 188 SER HB3 H 1 4.21 0.014 . 1 . . . . . . . . 6055 1 1729 . 1 1 188 188 SER C C 13 176.20 0.14 . 1 . . . . . . . . 6055 1 1730 . 1 1 188 188 SER CA C 13 58.56 0.14 . 1 . . . . . . . . 6055 1 1731 . 1 1 188 188 SER CB C 13 64.70 0.14 . 1 . . . . . . . . 6055 1 1732 . 1 1 188 188 SER N N 15 117.24 0.26 . 1 . . . . . . . . 6055 1 1733 . 1 1 189 189 VAL H H 1 8.36 0.014 . 1 . . . . . . . . 6055 1 1734 . 1 1 189 189 VAL HA H 1 3.95 0.014 . 1 . . . . . . . . 6055 1 1735 . 1 1 189 189 VAL HB H 1 1.73 0.014 . 1 . . . . . . . . 6055 1 1736 . 1 1 189 189 VAL HG11 H 1 1.02 0.014 . 2 . . . . . . . . 6055 1 1737 . 1 1 189 189 VAL HG12 H 1 1.02 0.014 . 2 . . . . . . . . 6055 1 1738 . 1 1 189 189 VAL HG13 H 1 1.02 0.014 . 2 . . . . . . . . 6055 1 1739 . 1 1 189 189 VAL HG21 H 1 0.78 0.014 . 2 . . . . . . . . 6055 1 1740 . 1 1 189 189 VAL HG22 H 1 0.78 0.014 . 2 . . . . . . . . 6055 1 1741 . 1 1 189 189 VAL HG23 H 1 0.78 0.014 . 2 . . . . . . . . 6055 1 1742 . 1 1 189 189 VAL C C 13 175.69 0.14 . 1 . . . . . . . . 6055 1 1743 . 1 1 189 189 VAL CA C 13 65.45 0.14 . 1 . . . . . . . . 6055 1 1744 . 1 1 189 189 VAL CB C 13 31.70 0.14 . 1 . . . . . . . . 6055 1 1745 . 1 1 189 189 VAL CG1 C 13 22.93 0.14 . 2 . . . . . . . . 6055 1 1746 . 1 1 189 189 VAL CG2 C 13 19.91 0.14 . 2 . . . . . . . . 6055 1 1747 . 1 1 189 189 VAL N N 15 120.25 0.26 . 1 . . . . . . . . 6055 1 1748 . 1 1 190 190 HIS H H 1 7.47 0.014 . 1 . . . . . . . . 6055 1 1749 . 1 1 190 190 HIS HA H 1 4.24 0.014 . 1 . . . . . . . . 6055 1 1750 . 1 1 190 190 HIS HB2 H 1 3.24 0.014 . 2 . . . . . . . . 6055 1 1751 . 1 1 190 190 HIS HB3 H 1 2.97 0.014 . 2 . . . . . . . . 6055 1 1752 . 1 1 190 190 HIS C C 13 179.17 0.14 . 1 . . . . . . . . 6055 1 1753 . 1 1 190 190 HIS CA C 13 60.82 0.14 . 1 . . . . . . . . 6055 1 1754 . 1 1 190 190 HIS CB C 13 30.77 0.14 . 1 . . . . . . . . 6055 1 1755 . 1 1 190 190 HIS N N 15 120.44 0.26 . 1 . . . . . . . . 6055 1 1756 . 1 1 191 191 GLU H H 1 7.97 0.014 . 1 . . . . . . . . 6055 1 1757 . 1 1 191 191 GLU HA H 1 4.20 0.014 . 1 . . . . . . . . 6055 1 1758 . 1 1 191 191 GLU HB2 H 1 2.01 0.014 . 2 . . . . . . . . 6055 1 1759 . 1 1 191 191 GLU HB3 H 1 2.38 0.014 . 2 . . . . . . . . 6055 1 1760 . 1 1 191 191 GLU HG2 H 1 2.26 0.014 . 2 . . . . . . . . 6055 1 1761 . 1 1 191 191 GLU HG3 H 1 2.43 0.014 . 2 . . . . . . . . 6055 1 1762 . 1 1 191 191 GLU C C 13 179.87 0.14 . 1 . . . . . . . . 6055 1 1763 . 1 1 191 191 GLU CA C 13 59.20 0.14 . 1 . . . . . . . . 6055 1 1764 . 1 1 191 191 GLU CB C 13 29.91 0.14 . 1 . . . . . . . . 6055 1 1765 . 1 1 191 191 GLU CG C 13 37.17 0.14 . 1 . . . . . . . . 6055 1 1766 . 1 1 191 191 GLU N N 15 123.11 0.26 . 1 . . . . . . . . 6055 1 1767 . 1 1 192 192 ALA H H 1 8.43 0.014 . 1 . . . . . . . . 6055 1 1768 . 1 1 192 192 ALA HA H 1 3.86 0.014 . 1 . . . . . . . . 6055 1 1769 . 1 1 192 192 ALA HB1 H 1 1.26 0.014 . 1 . . . . . . . . 6055 1 1770 . 1 1 192 192 ALA HB2 H 1 1.26 0.014 . 1 . . . . . . . . 6055 1 1771 . 1 1 192 192 ALA HB3 H 1 1.26 0.014 . 1 . . . . . . . . 6055 1 1772 . 1 1 192 192 ALA C C 13 178.03 0.14 . 1 . . . . . . . . 6055 1 1773 . 1 1 192 192 ALA CA C 13 55.04 0.14 . 1 . . . . . . . . 6055 1 1774 . 1 1 192 192 ALA CB C 13 17.44 0.14 . 1 . . . . . . . . 6055 1 1775 . 1 1 192 192 ALA N N 15 121.72 0.26 . 1 . . . . . . . . 6055 1 1776 . 1 1 193 193 PHE H H 1 8.76 0.014 . 1 . . . . . . . . 6055 1 1777 . 1 1 193 193 PHE HA H 1 3.93 0.014 . 1 . . . . . . . . 6055 1 1778 . 1 1 193 193 PHE HB2 H 1 3.16 0.014 . 2 . . . . . . . . 6055 1 1779 . 1 1 193 193 PHE HB3 H 1 3.34 0.014 . 2 . . . . . . . . 6055 1 1780 . 1 1 193 193 PHE C C 13 178.35 0.14 . 1 . . . . . . . . 6055 1 1781 . 1 1 193 193 PHE CA C 13 62.43 0.14 . 1 . . . . . . . . 6055 1 1782 . 1 1 193 193 PHE CB C 13 39.18 0.14 . 1 . . . . . . . . 6055 1 1783 . 1 1 193 193 PHE N N 15 118.98 0.26 . 1 . . . . . . . . 6055 1 1784 . 1 1 194 194 GLY H H 1 8.08 0.014 . 1 . . . . . . . . 6055 1 1785 . 1 1 194 194 GLY HA2 H 1 3.97 0.014 . 1 . . . . . . . . 6055 1 1786 . 1 1 194 194 GLY HA3 H 1 3.97 0.014 . 1 . . . . . . . . 6055 1 1787 . 1 1 194 194 GLY C C 13 176.81 0.14 . 1 . . . . . . . . 6055 1 1788 . 1 1 194 194 GLY CA C 13 47.28 0.14 . 1 . . . . . . . . 6055 1 1789 . 1 1 194 194 GLY N N 15 107.66 0.26 . 1 . . . . . . . . 6055 1 1790 . 1 1 195 195 LEU H H 1 8.02 0.014 . 1 . . . . . . . . 6055 1 1791 . 1 1 195 195 LEU HA H 1 4.12 0.014 . 1 . . . . . . . . 6055 1 1792 . 1 1 195 195 LEU HB2 H 1 1.69 0.014 . 2 . . . . . . . . 6055 1 1793 . 1 1 195 195 LEU HB3 H 1 1.82 0.014 . 2 . . . . . . . . 6055 1 1794 . 1 1 195 195 LEU HG H 1 1.60 0.014 . 1 . . . . . . . . 6055 1 1795 . 1 1 195 195 LEU HD11 H 1 0.80 0.014 . 2 . . . . . . . . 6055 1 1796 . 1 1 195 195 LEU HD12 H 1 0.80 0.014 . 2 . . . . . . . . 6055 1 1797 . 1 1 195 195 LEU HD13 H 1 0.80 0.014 . 2 . . . . . . . . 6055 1 1798 . 1 1 195 195 LEU HD21 H 1 0.8 0.014 . 2 . . . . . . . . 6055 1 1799 . 1 1 195 195 LEU HD22 H 1 0.8 0.014 . 2 . . . . . . . . 6055 1 1800 . 1 1 195 195 LEU HD23 H 1 0.8 0.014 . 2 . . . . . . . . 6055 1 1801 . 1 1 195 195 LEU C C 13 179.40 0.14 . 1 . . . . . . . . 6055 1 1802 . 1 1 195 195 LEU CA C 13 58.33 0.14 . 1 . . . . . . . . 6055 1 1803 . 1 1 195 195 LEU CB C 13 41.46 0.14 . 1 . . . . . . . . 6055 1 1804 . 1 1 195 195 LEU CG C 13 27.05 0.14 . 1 . . . . . . . . 6055 1 1805 . 1 1 195 195 LEU CD1 C 13 24.37 0.14 . 1 . . . . . . . . 6055 1 1806 . 1 1 195 195 LEU CD2 C 13 24.37 0.14 . 1 . . . . . . . . 6055 1 1807 . 1 1 195 195 LEU N N 15 124.78 0.26 . 1 . . . . . . . . 6055 1 1808 . 1 1 196 196 GLY H H 1 8.37 0.014 . 1 . . . . . . . . 6055 1 1809 . 1 1 196 196 GLY HA2 H 1 3.69 0.014 . 2 . . . . . . . . 6055 1 1810 . 1 1 196 196 GLY HA3 H 1 3.40 0.014 . 2 . . . . . . . . 6055 1 1811 . 1 1 196 196 GLY C C 13 174.98 0.14 . 1 . . . . . . . . 6055 1 1812 . 1 1 196 196 GLY CA C 13 47.56 0.14 . 1 . . . . . . . . 6055 1 1813 . 1 1 196 196 GLY N N 15 107.78 0.26 . 1 . . . . . . . . 6055 1 1814 . 1 1 197 197 GLN H H 1 7.76 0.014 . 1 . . . . . . . . 6055 1 1815 . 1 1 197 197 GLN HA H 1 3.95 0.014 . 1 . . . . . . . . 6055 1 1816 . 1 1 197 197 GLN HB2 H 1 1.98 0.014 . 1 . . . . . . . . 6055 1 1817 . 1 1 197 197 GLN HB3 H 1 1.98 0.014 . 1 . . . . . . . . 6055 1 1818 . 1 1 197 197 GLN HE21 H 1 7.26 0.014 . 2 . . . . . . . . 6055 1 1819 . 1 1 197 197 GLN HE22 H 1 6.73 0.014 . 2 . . . . . . . . 6055 1 1820 . 1 1 197 197 GLN CA C 13 58.86 0.14 . 1 . . . . . . . . 6055 1 1821 . 1 1 197 197 GLN CB C 13 28.91 0.14 . 1 . . . . . . . . 6055 1 1822 . 1 1 197 197 GLN N N 15 119.22 0.26 . 1 . . . . . . . . 6055 1 1823 . 1 1 197 197 GLN NE2 N 15 114.47 0.26 . 2 . . . . . . . . 6055 1 1824 . 1 1 198 198 GLU H H 1 7.60 0.014 . 1 . . . . . . . . 6055 1 1825 . 1 1 198 198 GLU HA H 1 4.25 0.014 . 1 . . . . . . . . 6055 1 1826 . 1 1 198 198 GLU HB2 H 1 2.22 0.014 . 1 . . . . . . . . 6055 1 1827 . 1 1 198 198 GLU HB3 H 1 2.22 0.014 . 1 . . . . . . . . 6055 1 1828 . 1 1 198 198 GLU CA C 13 58.84 0.14 . 1 . . . . . . . . 6055 1 1829 . 1 1 198 198 GLU CB C 13 29.40 0.14 . 1 . . . . . . . . 6055 1 1830 . 1 1 198 198 GLU N N 15 121.06 0.26 . 1 . . . . . . . . 6055 1 1831 . 1 1 199 199 PHE HA H 1 3.94 0.014 . 1 . . . . . . . . 6055 1 1832 . 1 1 199 199 PHE C C 13 176.33 0.14 . 1 . . . . . . . . 6055 1 1833 . 1 1 199 199 PHE CA C 13 62.30 0.14 . 1 . . . . . . . . 6055 1 1834 . 1 1 199 199 PHE CB C 13 38.67 0.14 . 1 . . . . . . . . 6055 1 1835 . 1 1 200 200 ASN H H 1 8.51 0.014 . 1 . . . . . . . . 6055 1 1836 . 1 1 200 200 ASN HA H 1 4.32 0.014 . 1 . . . . . . . . 6055 1 1837 . 1 1 200 200 ASN HB2 H 1 2.96 0.014 . 2 . . . . . . . . 6055 1 1838 . 1 1 200 200 ASN HB3 H 1 2.59 0.014 . 2 . . . . . . . . 6055 1 1839 . 1 1 200 200 ASN C C 13 177.63 0.14 . 1 . . . . . . . . 6055 1 1840 . 1 1 200 200 ASN CA C 13 55.48 0.14 . 1 . . . . . . . . 6055 1 1841 . 1 1 200 200 ASN CB C 13 37.88 0.14 . 1 . . . . . . . . 6055 1 1842 . 1 1 200 200 ASN N N 15 118.51 0.26 . 1 . . . . . . . . 6055 1 1843 . 1 1 201 201 ARG H H 1 7.86 0.014 . 1 . . . . . . . . 6055 1 1844 . 1 1 201 201 ARG HA H 1 3.88 0.014 . 1 . . . . . . . . 6055 1 1845 . 1 1 201 201 ARG HB2 H 1 1.87 0.014 . 1 . . . . . . . . 6055 1 1846 . 1 1 201 201 ARG HB3 H 1 1.87 0.014 . 1 . . . . . . . . 6055 1 1847 . 1 1 201 201 ARG CA C 13 55.72 0.14 . 1 . . . . . . . . 6055 1 1848 . 1 1 201 201 ARG CB C 13 30.12 0.14 . 1 . . . . . . . . 6055 1 1849 . 1 1 201 201 ARG N N 15 119.74 0.26 . 1 . . . . . . . . 6055 1 1850 . 1 1 202 202 HIS C C 13 179.04 0.14 . 1 . . . . . . . . 6055 1 1851 . 1 1 203 203 LEU H H 1 8.36 0.014 . 1 . . . . . . . . 6055 1 1852 . 1 1 203 203 LEU C C 13 179.63 0.14 . 1 . . . . . . . . 6055 1 1853 . 1 1 203 203 LEU CA C 13 58.35 0.14 . 1 . . . . . . . . 6055 1 1854 . 1 1 203 203 LEU CB C 13 41.74 0.14 . 1 . . . . . . . . 6055 1 1855 . 1 1 203 203 LEU N N 15 119.81 0.26 . 1 . . . . . . . . 6055 1 1856 . 1 1 204 204 LEU H H 1 8.45 0.014 . 1 . . . . . . . . 6055 1 1857 . 1 1 204 204 LEU C C 13 179.62 0.14 . 1 . . . . . . . . 6055 1 1858 . 1 1 204 204 LEU CA C 13 57.63 0.14 . 1 . . . . . . . . 6055 1 1859 . 1 1 204 204 LEU CB C 13 41.37 0.14 . 1 . . . . . . . . 6055 1 1860 . 1 1 204 204 LEU CG C 13 27.46 0.14 . 1 . . . . . . . . 6055 1 1861 . 1 1 204 204 LEU N N 15 118.46 0.26 . 1 . . . . . . . . 6055 1 1862 . 1 1 205 205 GLN H H 1 7.52 0.014 . 1 . . . . . . . . 6055 1 1863 . 1 1 205 205 GLN HA H 1 4.18 0.014 . 1 . . . . . . . . 6055 1 1864 . 1 1 205 205 GLN HB2 H 1 2.17 0.014 . 1 . . . . . . . . 6055 1 1865 . 1 1 205 205 GLN HB3 H 1 2.17 0.014 . 1 . . . . . . . . 6055 1 1866 . 1 1 205 205 GLN HG2 H 1 2.48 0.014 . 2 . . . . . . . . 6055 1 1867 . 1 1 205 205 GLN HG3 H 1 2.43 0.014 . 2 . . . . . . . . 6055 1 1868 . 1 1 205 205 GLN HE21 H 1 7.36 0.014 . 2 . . . . . . . . 6055 1 1869 . 1 1 205 205 GLN HE22 H 1 6.71 0.014 . 2 . . . . . . . . 6055 1 1870 . 1 1 205 205 GLN C C 13 177.01 0.14 . 1 . . . . . . . . 6055 1 1871 . 1 1 205 205 GLN CA C 13 57.52 0.14 . 1 . . . . . . . . 6055 1 1872 . 1 1 205 205 GLN CB C 13 28.46 0.14 . 1 . . . . . . . . 6055 1 1873 . 1 1 205 205 GLN CG C 13 33.91 0.14 . 1 . . . . . . . . 6055 1 1874 . 1 1 205 205 GLN N N 15 117.23 0.26 . 1 . . . . . . . . 6055 1 1875 . 1 1 205 205 GLN NE2 N 15 111.33 0.26 . 2 . . . . . . . . 6055 1 1876 . 1 1 206 206 THR H H 1 7.69 0.014 . 1 . . . . . . . . 6055 1 1877 . 1 1 206 206 THR HA H 1 4.29 0.014 . 1 . . . . . . . . 6055 1 1878 . 1 1 206 206 THR HB H 1 4.35 0.014 . 1 . . . . . . . . 6055 1 1879 . 1 1 206 206 THR HG21 H 1 1.27 0.014 . 1 . . . . . . . . 6055 1 1880 . 1 1 206 206 THR HG22 H 1 1.27 0.014 . 1 . . . . . . . . 6055 1 1881 . 1 1 206 206 THR HG23 H 1 1.27 0.014 . 1 . . . . . . . . 6055 1 1882 . 1 1 206 206 THR C C 13 175.26 0.14 . 1 . . . . . . . . 6055 1 1883 . 1 1 206 206 THR CA C 13 63.03 0.14 . 1 . . . . . . . . 6055 1 1884 . 1 1 206 206 THR CB C 13 69.41 0.14 . 1 . . . . . . . . 6055 1 1885 . 1 1 206 206 THR CG2 C 13 21.55 0.14 . 2 . . . . . . . . 6055 1 1886 . 1 1 206 206 THR N N 15 111.35 0.26 . 1 . . . . . . . . 6055 1 1887 . 1 1 207 207 MET H H 1 7.44 0.014 . 1 . . . . . . . . 6055 1 1888 . 1 1 207 207 MET N N 15 121.08 0.26 . 1 . . . . . . . . 6055 1 1889 . 1 1 208 208 SER C C 13 174.95 0.14 . 1 . . . . . . . . 6055 1 1890 . 1 1 208 208 SER CA C 13 63.72 0.14 . 1 . . . . . . . . 6055 1 1891 . 1 1 209 209 SER H H 1 8.26 0.014 . 1 . . . . . . . . 6055 1 1892 . 1 1 209 209 SER HA H 1 4.49 0.014 . 1 . . . . . . . . 6055 1 1893 . 1 1 209 209 SER HB2 H 1 3.89 0.014 . 1 . . . . . . . . 6055 1 1894 . 1 1 209 209 SER HB3 H 1 3.89 0.014 . 1 . . . . . . . . 6055 1 1895 . 1 1 209 209 SER C C 13 174.16 0.14 . 1 . . . . . . . . 6055 1 1896 . 1 1 209 209 SER CA C 13 58.10 0.14 . 1 . . . . . . . . 6055 1 1897 . 1 1 209 209 SER CB C 13 63.65 0.14 . 1 . . . . . . . . 6055 1 1898 . 1 1 209 209 SER N N 15 117.17 0.26 . 1 . . . . . . . . 6055 1 1899 . 1 1 210 210 ARG H H 1 8.28 0.014 . 1 . . . . . . . . 6055 1 1900 . 1 1 210 210 ARG HG2 H 1 1.62 0.014 . 1 . . . . . . . . 6055 1 1901 . 1 1 210 210 ARG HG3 H 1 1.62 0.014 . 1 . . . . . . . . 6055 1 1902 . 1 1 210 210 ARG HD2 H 1 3.20 0.014 . 1 . . . . . . . . 6055 1 1903 . 1 1 210 210 ARG HD3 H 1 3.20 0.014 . 1 . . . . . . . . 6055 1 1904 . 1 1 210 210 ARG C C 13 175.07 0.14 . 1 . . . . . . . . 6055 1 1905 . 1 1 210 210 ARG CA C 13 56.12 0.14 . 1 . . . . . . . . 6055 1 1906 . 1 1 210 210 ARG CB C 13 30.98 0.14 . 1 . . . . . . . . 6055 1 1907 . 1 1 210 210 ARG N N 15 123.45 0.26 . 1 . . . . . . . . 6055 1 1908 . 1 1 211 211 THR H H 1 7.95 0.014 . 1 . . . . . . . . 6055 1 1909 . 1 1 211 211 THR CA C 13 58.76 0.14 . 1 . . . . . . . . 6055 1 1910 . 1 1 211 211 THR N N 15 115.91 0.26 . 1 . . . . . . . . 6055 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 6055 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $h2o _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6055 2 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 . 3 3 1 1 DTT H2 H 1 3.73 0.05 . 1 . . . . . . . . 6055 2 2 . 3 3 1 1 DTT H3 H 1 3.73 0.05 . 1 . . . . . . . . 6055 2 stop_ save_