data_50212 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50212 _Entry.Title ; Backbone 1H, 13C and 15N resonance assignments of 116 kDa Mycobacterium tuberculosis inorganic pyrophosphatase hexamer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-03-18 _Entry.Accession_date 2020-03-18 _Entry.Last_release_date 2020-03-20 _Entry.Original_release_date 2020-03-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Vladimir Polshakov . . . 0000-0002-3216-5737 50212 2 Roman Romanov . . . . 50212 3 Sergey Efimov . . . 0000-0002-9918-8124 50212 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50212 heteronucl_NOEs 1 50212 heteronucl_T1_relaxation 1 50212 heteronucl_T2_relaxation 1 50212 order_parameters 1 50212 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 455 50212 '15N chemical shifts' 145 50212 '1H chemical shifts' 145 50212 'T1 relaxation values' 136 50212 'T2 relaxation values' 136 50212 'heteronuclear NOE values' 136 50212 'order parameters' 136 50212 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-06-23 2020-03-18 update BMRB 'update entry citation' 50212 1 . . 2020-08-25 2020-03-18 original author 'original release' 50212 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50212 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32562252 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone resonance assignment and dynamics of 110 kDa hexameric inorganic pyrophosphatase from Mycobacterium tuberculosis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 2 _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 281 _Citation.Page_last 287 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Roman Romanov R. S. . . 50212 1 2 Sofia Mariasina S. S. . . 50212 1 3 Sergey Efimov S. V. . . 50212 1 4 Vladimir Klochkov V. V. . . 50212 1 5 Elena Rodina E. V. . . 50212 1 6 Vladimir Polshakov V. I. . . 50212 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50212 _Assembly.ID 1 _Assembly.Name Mt-PPase _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 125437 _Assembly.Enzyme_commission_number 3.6.1.1 _Assembly.Details ; Complex of homohexameric inorganic pyrophosphatase from Mycobacterium tuberculosis with magnesium ions and inorganic orthophosphate molecules. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'protein chain' 1 $entity_1 . . yes native no no . 'main enzyme structural component' . 50212 1 2 'magnesium ion' 2 $entity_MG . . no native yes no . 'cofactor ion' . 50212 1 3 'inorganic orthophosphate molecule' 3 $entity_PO4 . . no native yes no . 'product of enzymatic reaction' . 50212 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 4z71 . . X-ray 1.85 'The same object studied by another method' . 50212 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; The assembly performes enzymatic reaction - hydrolysis of inorganic pyrophosphate with formation of two inorganic orthophosphate ions. It is constitutive enzyme of the host organism - Mycobacterium tuberculosis. Hydrolyzing inorganic pyrophosphate - the product of many biochemical processes - inorganic pyrophosphatase shifts the chemical equilibrium of these processes to the products and thus gives thermodynamical push to main biochemical cascades of the host organism. ; 50212 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50212 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MQFDVTIEIPKGQRNKYEVD HETGRVRLDRYLYTPMAYPT DYGFIEDTLGDDGDPLDALV LLPQPVFPGVLVAARPVGMF RMVDEHGGDDKVLCVPAGDP RWDHVQDIGDVPAFELDAIK HFFVHYKDLEPGKFVKAADW VDRAEAEAEVQRSVERFKAG TH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 162 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all 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 . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P9WI55 . IPYR_MYCTU . . . . . . . . . . . . . . 50212 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 . 50212 1 2 . GLN . 50212 1 3 . PHE . 50212 1 4 . ASP . 50212 1 5 . VAL . 50212 1 6 . THR . 50212 1 7 . ILE . 50212 1 8 . GLU . 50212 1 9 . ILE . 50212 1 10 . PRO . 50212 1 11 . LYS . 50212 1 12 . GLY . 50212 1 13 . GLN . 50212 1 14 . ARG . 50212 1 15 . ASN . 50212 1 16 . LYS . 50212 1 17 . TYR . 50212 1 18 . GLU . 50212 1 19 . VAL . 50212 1 20 . ASP . 50212 1 21 . HIS . 50212 1 22 . GLU . 50212 1 23 . THR . 50212 1 24 . GLY . 50212 1 25 . ARG . 50212 1 26 . VAL . 50212 1 27 . ARG . 50212 1 28 . LEU . 50212 1 29 . ASP . 50212 1 30 . ARG . 50212 1 31 . TYR . 50212 1 32 . LEU . 50212 1 33 . TYR . 50212 1 34 . THR . 50212 1 35 . PRO . 50212 1 36 . MET . 50212 1 37 . ALA . 50212 1 38 . TYR . 50212 1 39 . PRO . 50212 1 40 . THR . 50212 1 41 . ASP . 50212 1 42 . TYR . 50212 1 43 . GLY . 50212 1 44 . PHE . 50212 1 45 . ILE . 50212 1 46 . GLU . 50212 1 47 . ASP . 50212 1 48 . THR . 50212 1 49 . LEU . 50212 1 50 . GLY . 50212 1 51 . ASP . 50212 1 52 . ASP . 50212 1 53 . GLY . 50212 1 54 . ASP . 50212 1 55 . PRO . 50212 1 56 . LEU . 50212 1 57 . ASP . 50212 1 58 . ALA . 50212 1 59 . LEU . 50212 1 60 . VAL . 50212 1 61 . LEU . 50212 1 62 . LEU . 50212 1 63 . PRO . 50212 1 64 . GLN . 50212 1 65 . PRO . 50212 1 66 . VAL . 50212 1 67 . PHE . 50212 1 68 . PRO . 50212 1 69 . GLY . 50212 1 70 . VAL . 50212 1 71 . LEU . 50212 1 72 . VAL . 50212 1 73 . ALA . 50212 1 74 . ALA . 50212 1 75 . ARG . 50212 1 76 . PRO . 50212 1 77 . VAL . 50212 1 78 . GLY . 50212 1 79 . MET . 50212 1 80 . PHE . 50212 1 81 . ARG . 50212 1 82 . MET . 50212 1 83 . VAL . 50212 1 84 . ASP . 50212 1 85 . GLU . 50212 1 86 . HIS . 50212 1 87 . GLY . 50212 1 88 . GLY . 50212 1 89 . ASP . 50212 1 90 . ASP . 50212 1 91 . LYS . 50212 1 92 . VAL . 50212 1 93 . LEU . 50212 1 94 . CYS . 50212 1 95 . VAL . 50212 1 96 . PRO . 50212 1 97 . ALA . 50212 1 98 . GLY . 50212 1 99 . ASP . 50212 1 100 . PRO . 50212 1 101 . ARG . 50212 1 102 . TRP . 50212 1 103 . ASP . 50212 1 104 . HIS . 50212 1 105 . VAL . 50212 1 106 . GLN . 50212 1 107 . ASP . 50212 1 108 . ILE . 50212 1 109 . GLY . 50212 1 110 . ASP . 50212 1 111 . VAL . 50212 1 112 . PRO . 50212 1 113 . ALA . 50212 1 114 . PHE . 50212 1 115 . GLU . 50212 1 116 . LEU . 50212 1 117 . ASP . 50212 1 118 . ALA . 50212 1 119 . ILE . 50212 1 120 . LYS . 50212 1 121 . HIS . 50212 1 122 . PHE . 50212 1 123 . PHE . 50212 1 124 . VAL . 50212 1 125 . HIS . 50212 1 126 . TYR . 50212 1 127 . LYS . 50212 1 128 . ASP . 50212 1 129 . LEU . 50212 1 130 . GLU . 50212 1 131 . PRO . 50212 1 132 . GLY . 50212 1 133 . LYS . 50212 1 134 . PHE . 50212 1 135 . VAL . 50212 1 136 . LYS . 50212 1 137 . ALA . 50212 1 138 . ALA . 50212 1 139 . ASP . 50212 1 140 . TRP . 50212 1 141 . VAL . 50212 1 142 . ASP . 50212 1 143 . ARG . 50212 1 144 . ALA . 50212 1 145 . GLU . 50212 1 146 . ALA . 50212 1 147 . GLU . 50212 1 148 . ALA . 50212 1 149 . GLU . 50212 1 150 . VAL . 50212 1 151 . GLN . 50212 1 152 . ARG . 50212 1 153 . SER . 50212 1 154 . VAL . 50212 1 155 . GLU . 50212 1 156 . ARG . 50212 1 157 . PHE . 50212 1 158 . LYS . 50212 1 159 . ALA . 50212 1 160 . GLY . 50212 1 161 . THR . 50212 1 162 . HIS . 50212 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 50212 1 . GLN 2 2 50212 1 . PHE 3 3 50212 1 . ASP 4 4 50212 1 . VAL 5 5 50212 1 . THR 6 6 50212 1 . ILE 7 7 50212 1 . GLU 8 8 50212 1 . ILE 9 9 50212 1 . PRO 10 10 50212 1 . LYS 11 11 50212 1 . GLY 12 12 50212 1 . GLN 13 13 50212 1 . ARG 14 14 50212 1 . ASN 15 15 50212 1 . LYS 16 16 50212 1 . TYR 17 17 50212 1 . GLU 18 18 50212 1 . VAL 19 19 50212 1 . ASP 20 20 50212 1 . HIS 21 21 50212 1 . GLU 22 22 50212 1 . THR 23 23 50212 1 . GLY 24 24 50212 1 . ARG 25 25 50212 1 . VAL 26 26 50212 1 . ARG 27 27 50212 1 . LEU 28 28 50212 1 . ASP 29 29 50212 1 . ARG 30 30 50212 1 . TYR 31 31 50212 1 . LEU 32 32 50212 1 . TYR 33 33 50212 1 . THR 34 34 50212 1 . PRO 35 35 50212 1 . MET 36 36 50212 1 . ALA 37 37 50212 1 . TYR 38 38 50212 1 . PRO 39 39 50212 1 . THR 40 40 50212 1 . ASP 41 41 50212 1 . TYR 42 42 50212 1 . GLY 43 43 50212 1 . PHE 44 44 50212 1 . ILE 45 45 50212 1 . GLU 46 46 50212 1 . ASP 47 47 50212 1 . THR 48 48 50212 1 . LEU 49 49 50212 1 . GLY 50 50 50212 1 . ASP 51 51 50212 1 . ASP 52 52 50212 1 . GLY 53 53 50212 1 . ASP 54 54 50212 1 . PRO 55 55 50212 1 . LEU 56 56 50212 1 . ASP 57 57 50212 1 . ALA 58 58 50212 1 . LEU 59 59 50212 1 . VAL 60 60 50212 1 . LEU 61 61 50212 1 . LEU 62 62 50212 1 . PRO 63 63 50212 1 . GLN 64 64 50212 1 . PRO 65 65 50212 1 . VAL 66 66 50212 1 . PHE 67 67 50212 1 . PRO 68 68 50212 1 . GLY 69 69 50212 1 . VAL 70 70 50212 1 . LEU 71 71 50212 1 . VAL 72 72 50212 1 . ALA 73 73 50212 1 . ALA 74 74 50212 1 . ARG 75 75 50212 1 . PRO 76 76 50212 1 . VAL 77 77 50212 1 . GLY 78 78 50212 1 . MET 79 79 50212 1 . PHE 80 80 50212 1 . ARG 81 81 50212 1 . MET 82 82 50212 1 . VAL 83 83 50212 1 . ASP 84 84 50212 1 . GLU 85 85 50212 1 . HIS 86 86 50212 1 . GLY 87 87 50212 1 . GLY 88 88 50212 1 . ASP 89 89 50212 1 . ASP 90 90 50212 1 . LYS 91 91 50212 1 . VAL 92 92 50212 1 . LEU 93 93 50212 1 . CYS 94 94 50212 1 . VAL 95 95 50212 1 . PRO 96 96 50212 1 . ALA 97 97 50212 1 . GLY 98 98 50212 1 . ASP 99 99 50212 1 . PRO 100 100 50212 1 . ARG 101 101 50212 1 . TRP 102 102 50212 1 . ASP 103 103 50212 1 . HIS 104 104 50212 1 . VAL 105 105 50212 1 . GLN 106 106 50212 1 . ASP 107 107 50212 1 . ILE 108 108 50212 1 . GLY 109 109 50212 1 . ASP 110 110 50212 1 . VAL 111 111 50212 1 . PRO 112 112 50212 1 . ALA 113 113 50212 1 . PHE 114 114 50212 1 . GLU 115 115 50212 1 . LEU 116 116 50212 1 . ASP 117 117 50212 1 . ALA 118 118 50212 1 . ILE 119 119 50212 1 . LYS 120 120 50212 1 . HIS 121 121 50212 1 . PHE 122 122 50212 1 . PHE 123 123 50212 1 . VAL 124 124 50212 1 . HIS 125 125 50212 1 . TYR 126 126 50212 1 . LYS 127 127 50212 1 . ASP 128 128 50212 1 . LEU 129 129 50212 1 . GLU 130 130 50212 1 . PRO 131 131 50212 1 . GLY 132 132 50212 1 . LYS 133 133 50212 1 . PHE 134 134 50212 1 . VAL 135 135 50212 1 . LYS 136 136 50212 1 . ALA 137 137 50212 1 . ALA 138 138 50212 1 . ASP 139 139 50212 1 . TRP 140 140 50212 1 . VAL 141 141 50212 1 . ASP 142 142 50212 1 . ARG 143 143 50212 1 . ALA 144 144 50212 1 . GLU 145 145 50212 1 . ALA 146 146 50212 1 . GLU 147 147 50212 1 . ALA 148 148 50212 1 . GLU 149 149 50212 1 . VAL 150 150 50212 1 . GLN 151 151 50212 1 . ARG 152 152 50212 1 . SER 153 153 50212 1 . VAL 154 154 50212 1 . GLU 155 155 50212 1 . ARG 156 156 50212 1 . PHE 157 157 50212 1 . LYS 158 158 50212 1 . ALA 159 159 50212 1 . GLY 160 160 50212 1 . THR 161 161 50212 1 . HIS 162 162 50212 1 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 50212 _Entity.ID 2 _Entity.BMRB_code MG _Entity.Name entity_MG _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24.305 _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 'MAGNESIUM ION' BMRB 50212 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 50212 2 MG 'Three letter code' 50212 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MG $chem_comp_MG 50212 2 stop_ save_ save_entity_PO4 _Entity.Sf_category entity _Entity.Sf_framecode entity_PO4 _Entity.Entry_ID 50212 _Entity.ID 3 _Entity.BMRB_code PO4 _Entity.Name entity_PO4 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID PO4 _Entity.Nonpolymer_comp_label $chem_comp_PO4 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 94.971 _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 'PHOSPHATE ION' BMRB 50212 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PHOSPHATE ION' BMRB 50212 3 PO4 'Three letter code' 50212 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PO4 $chem_comp_PO4 50212 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50212 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1773 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis . . . . . . . . . . . . . 50212 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50212 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET23a . . . 50212 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 50212 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _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 PDBJ _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/Mg/q+2 InChI InChI 1.03 50212 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 50212 MG [Mg++] SMILES CACTVS 3.341 50212 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 50212 MG [Mg+2] SMILES ACDLabs 10.04 50212 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 50212 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50212 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 50212 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50212 MG 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 MG MG MG MG . MG . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 50212 MG stop_ save_ save_chem_comp_PO4 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PO4 _Chem_comp.Entry_ID 50212 _Chem_comp.ID PO4 _Chem_comp.Provenance PDB _Chem_comp.Name 'PHOSPHATE ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PO4 _Chem_comp.PDB_code PO4 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces IPS _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PO4 _Chem_comp.Number_atoms_all 5 _Chem_comp.Number_atoms_nh 5 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3 _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 -3 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'O4 P' _Chem_comp.Formula_weight 94.971 _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 1IXG _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/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3 InChI InChI 1.03 50212 PO4 NBIIXXVUZAFLBC-UHFFFAOYSA-K InChIKey InChI 1.03 50212 PO4 [O-]P(=O)([O-])[O-] SMILES 'OpenEye OEToolkits' 1.5.0 50212 PO4 [O-]P(=O)([O-])[O-] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50212 PO4 [O-]P([O-])([O-])=O SMILES ACDLabs 10.04 50212 PO4 [O-][P]([O-])([O-])=O SMILES CACTVS 3.341 50212 PO4 [O-][P]([O-])([O-])=O SMILES_CANONICAL CACTVS 3.341 50212 PO4 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 phosphate 'SYSTEMATIC NAME' ACDLabs 10.04 50212 PO4 phosphate 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50212 PO4 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 P P P P . P . . N 0 . . . 1 no no . . . . 29.995 . 23.516 . 13.249 . 0.000 0.000 0.000 1 . 50212 PO4 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 31.092 . 22.988 . 14.164 . 0.000 -1.288 -0.911 2 . 50212 PO4 O2 O2 O2 O2 . O . . N -1 . . . 1 no no . . . . 30.404 . 24.896 . 12.647 . 0.000 1.288 -0.911 3 . 50212 PO4 O3 O3 O3 O3 . O . . N -1 . . . 1 no no . . . . 29.646 . 22.518 . 12.126 . -1.288 0.000 0.911 4 . 50212 PO4 O4 O4 O4 O4 . O . . N -1 . . . 1 no no . . . . 28.727 . 23.744 . 14.161 . 1.288 0.000 0.911 5 . 50212 PO4 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 . DOUB P O1 no N 1 . 50212 PO4 2 . SING P O2 no N 2 . 50212 PO4 3 . SING P O3 no N 3 . 50212 PO4 4 . SING P O4 no N 4 . 50212 PO4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50212 _Sample.ID 1 _Sample.Name sample1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Mt-PPase '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 0.6 . . mM . . . . 50212 1 2 Pi 'natural abundance' . . 3 $entity_PO4 . . 50 . . mM . . . . 50212 1 3 MG2 'natural abundance' . . 2 $entity_MG . . 5 . . mM . . . . 50212 1 4 Arginine 'natural abundance' . . . . . . 50 . . mM . . . . 50212 1 5 Glutamate 'natural abundance' . . . . . . 50 . . mM . . . . 50212 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50212 _Sample_condition_list.ID 1 _Sample_condition_list.Name set1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 155 . mM 50212 1 pH 6.8 . pH 50212 1 pressure 1 . atm 50212 1 temperature 318 . K 50212 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50212 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50212 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50212 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50212 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50212 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50212 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50212 _Software.ID 4 _Software.Type . _Software.Name PINE _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50212 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 50212 _Software.ID 5 _Software.Type . _Software.Name RelaxFit _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50212 5 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 50212 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50212 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50212 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50212 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50212 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50212 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50212 1 6 '3D HCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50212 1 7 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50212 1 8 'T1/R1 relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50212 1 9 'T2/R2 relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50212 1 10 '15N-(1H) NOE' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50212 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50212 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name RefSet1 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50212 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50212 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50212 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50212 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name ChemShifts1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50212 1 2 '3D HNCO' . . . 50212 1 3 '3D HNCA' . . . 50212 1 4 '3D HNCACB' . . . 50212 1 5 '3D CBCA(CO)NH' . . . 50212 1 6 '3D HCACO' . . . 50212 1 7 '3D HN(CO)CA' . . . 50212 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 50212 1 4 $software_4 . . 50212 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET C C 13 170.89 0.016 . 1 . . . . . 1 MET C . 50212 1 2 . 1 . 1 1 1 MET CA C 13 54.94 0.020 . 1 . . . . . 1 MET CA . 50212 1 3 . 1 . 1 1 1 MET CB C 13 33.43 0.005 . 1 . . . . . 1 MET CB . 50212 1 4 . 1 . 1 2 2 GLN H H 1 8.095 0.005 . 1 . . . . . 2 GLN H . 50212 1 5 . 1 . 1 2 2 GLN C C 13 172.91 0.075 . 1 . . . . . 2 GLN C . 50212 1 6 . 1 . 1 2 2 GLN CA C 13 53.95 0.032 . 1 . . . . . 2 GLN CA . 50212 1 7 . 1 . 1 2 2 GLN CB C 13 31.5 0.015 . 1 . . . . . 2 GLN CB . 50212 1 8 . 1 . 1 2 2 GLN N N 15 120.88 0.008 . 1 . . . . . 2 GLN N . 50212 1 9 . 1 . 1 3 3 PHE H H 1 8.134 0.005 . 1 . . . . . 3 PHE H . 50212 1 10 . 1 . 1 3 3 PHE C C 13 173.88 0.006 . 1 . . . . . 3 PHE C . 50212 1 11 . 1 . 1 3 3 PHE CA C 13 54.3 0.018 . 1 . . . . . 3 PHE CA . 50212 1 12 . 1 . 1 3 3 PHE CB C 13 39.06 0.043 . 1 . . . . . 3 PHE CB . 50212 1 13 . 1 . 1 3 3 PHE N N 15 119.5 0.047 . 1 . . . . . 3 PHE N . 50212 1 14 . 1 . 1 4 4 ASP H H 1 8.628 0.005 . 1 . . . . . 4 ASP H . 50212 1 15 . 1 . 1 4 4 ASP C C 13 175.13 0.010 . 1 . . . . . 4 ASP C . 50212 1 16 . 1 . 1 4 4 ASP CA C 13 53.61 0.038 . 1 . . . . . 4 ASP CA . 50212 1 17 . 1 . 1 4 4 ASP CB C 13 41.67 0.027 . 1 . . . . . 4 ASP CB . 50212 1 18 . 1 . 1 4 4 ASP N N 15 120.56 0.011 . 1 . . . . . 4 ASP N . 50212 1 19 . 1 . 1 5 5 VAL H H 1 8.776 0.005 . 1 . . . . . 5 VAL H . 50212 1 20 . 1 . 1 5 5 VAL C C 13 176 0.009 . 1 . . . . . 5 VAL C . 50212 1 21 . 1 . 1 5 5 VAL CA C 13 59.34 0.018 . 1 . . . . . 5 VAL CA . 50212 1 22 . 1 . 1 5 5 VAL CB C 13 33.4 0.026 . 1 . . . . . 5 VAL CB . 50212 1 23 . 1 . 1 5 5 VAL N N 15 123.64 0.005 . 1 . . . . . 5 VAL N . 50212 1 24 . 1 . 1 6 6 THR H H 1 8.23 0.005 . 1 . . . . . 6 THR H . 50212 1 25 . 1 . 1 6 6 THR C C 13 173.81 0.005 . 1 . . . . . 6 THR C . 50212 1 26 . 1 . 1 6 6 THR CA C 13 61.87 0.028 . 1 . . . . . 6 THR CA . 50212 1 27 . 1 . 1 6 6 THR CB C 13 68.12 0.034 . 1 . . . . . 6 THR CB . 50212 1 28 . 1 . 1 6 6 THR N N 15 124.24 0.005 . 1 . . . . . 6 THR N . 50212 1 29 . 1 . 1 7 7 ILE H H 1 8.729 0.005 . 1 . . . . . 7 ILE H . 50212 1 30 . 1 . 1 7 7 ILE C C 13 174.73 0.026 . 1 . . . . . 7 ILE C . 50212 1 31 . 1 . 1 7 7 ILE CA C 13 58.51 0.013 . 1 . . . . . 7 ILE CA . 50212 1 32 . 1 . 1 7 7 ILE CB C 13 34.28 0.005 . 1 . . . . . 7 ILE CB . 50212 1 33 . 1 . 1 7 7 ILE N N 15 128.25 0.005 . 1 . . . . . 7 ILE N . 50212 1 34 . 1 . 1 8 8 GLU H H 1 9.425 0.007 . 1 . . . . . 8 GLU H . 50212 1 35 . 1 . 1 8 8 GLU C C 13 174.05 0.005 . 1 . . . . . 8 GLU C . 50212 1 36 . 1 . 1 8 8 GLU CA C 13 57.44 0.005 . 1 . . . . . 8 GLU CA . 50212 1 37 . 1 . 1 8 8 GLU N N 15 127.44 0.022 . 1 . . . . . 8 GLU N . 50212 1 38 . 1 . 1 9 9 ILE H H 1 8.276 0.005 . 1 . . . . . 9 ILE H . 50212 1 39 . 1 . 1 9 9 ILE CA C 13 58.02 0.005 . 1 . . . . . 9 ILE CA . 50212 1 40 . 1 . 1 9 9 ILE N N 15 114.28 0.022 . 1 . . . . . 9 ILE N . 50212 1 41 . 1 . 1 10 10 PRO C C 13 175.32 0.005 . 1 . . . . . 10 PRO C . 50212 1 42 . 1 . 1 10 10 PRO CA C 13 60.4 0.052 . 1 . . . . . 10 PRO CA . 50212 1 43 . 1 . 1 10 10 PRO CB C 13 31.93 0.051 . 1 . . . . . 10 PRO CB . 50212 1 44 . 1 . 1 11 11 LYS H H 1 7.868 0.005 . 1 . . . . . 11 LYS H . 50212 1 45 . 1 . 1 11 11 LYS C C 13 177.88 0.011 . 1 . . . . . 11 LYS C . 50212 1 46 . 1 . 1 11 11 LYS CA C 13 56.95 0.043 . 1 . . . . . 11 LYS CA . 50212 1 47 . 1 . 1 11 11 LYS CB C 13 32.69 0.030 . 1 . . . . . 11 LYS CB . 50212 1 48 . 1 . 1 11 11 LYS N N 15 122.82 0.010 . 1 . . . . . 11 LYS N . 50212 1 49 . 1 . 1 12 12 GLY H H 1 9.072 0.005 . 1 . . . . . 12 GLY H . 50212 1 50 . 1 . 1 12 12 GLY C C 13 174.3 0.005 . 1 . . . . . 12 GLY C . 50212 1 51 . 1 . 1 12 12 GLY CA C 13 44.64 0.054 . 1 . . . . . 12 GLY CA . 50212 1 52 . 1 . 1 12 12 GLY N N 15 111.34 0.009 . 1 . . . . . 12 GLY N . 50212 1 53 . 1 . 1 13 13 GLN H H 1 7.418 0.005 . 1 . . . . . 13 GLN H . 50212 1 54 . 1 . 1 13 13 GLN C C 13 174.99 0.024 . 1 . . . . . 13 GLN C . 50212 1 55 . 1 . 1 13 13 GLN CA C 13 55.36 0.025 . 1 . . . . . 13 GLN CA . 50212 1 56 . 1 . 1 13 13 GLN CB C 13 29.25 0.005 . 1 . . . . . 13 GLN CB . 50212 1 57 . 1 . 1 13 13 GLN N N 15 118.15 0.016 . 1 . . . . . 13 GLN N . 50212 1 58 . 1 . 1 14 14 ARG H H 1 8.274 0.005 . 1 . . . . . 14 ARG H . 50212 1 59 . 1 . 1 14 14 ARG C C 13 175.12 0.074 . 1 . . . . . 14 ARG C . 50212 1 60 . 1 . 1 14 14 ARG CA C 13 55.24 0.051 . 1 . . . . . 14 ARG CA . 50212 1 61 . 1 . 1 14 14 ARG CB C 13 32.52 0.005 . 1 . . . . . 14 ARG CB . 50212 1 62 . 1 . 1 14 14 ARG N N 15 119.75 0.084 . 1 . . . . . 14 ARG N . 50212 1 63 . 1 . 1 15 15 ASN H H 1 7.588 0.005 . 1 . . . . . 15 ASN H . 50212 1 64 . 1 . 1 15 15 ASN C C 13 172.13 0.009 . 1 . . . . . 15 ASN C . 50212 1 65 . 1 . 1 15 15 ASN CA C 13 52.15 0.039 . 1 . . . . . 15 ASN CA . 50212 1 66 . 1 . 1 15 15 ASN CB C 13 38.65 0.039 . 1 . . . . . 15 ASN CB . 50212 1 67 . 1 . 1 15 15 ASN N N 15 119.15 0.005 . 1 . . . . . 15 ASN N . 50212 1 68 . 1 . 1 16 16 LYS H H 1 8.246 0.005 . 1 . . . . . 16 LYS H . 50212 1 69 . 1 . 1 16 16 LYS C C 13 175.06 0.013 . 1 . . . . . 16 LYS C . 50212 1 70 . 1 . 1 16 16 LYS CA C 13 55.15 0.032 . 1 . . . . . 16 LYS CA . 50212 1 71 . 1 . 1 16 16 LYS CB C 13 33.42 0.016 . 1 . . . . . 16 LYS CB . 50212 1 72 . 1 . 1 16 16 LYS N N 15 122.79 0.012 . 1 . . . . . 16 LYS N . 50212 1 73 . 1 . 1 17 17 TYR H H 1 6.132 0.005 . 1 . . . . . 17 TYR H . 50212 1 74 . 1 . 1 17 17 TYR C C 13 174.34 0.021 . 1 . . . . . 17 TYR C . 50212 1 75 . 1 . 1 17 17 TYR CA C 13 56.65 0.023 . 1 . . . . . 17 TYR CA . 50212 1 76 . 1 . 1 17 17 TYR CB C 13 39.34 0.045 . 1 . . . . . 17 TYR CB . 50212 1 77 . 1 . 1 17 17 TYR N N 15 125.67 0.006 . 1 . . . . . 17 TYR N . 50212 1 78 . 1 . 1 18 18 GLU H H 1 9.267 0.005 . 1 . . . . . 18 GLU H . 50212 1 79 . 1 . 1 18 18 GLU C C 13 175.13 0.005 . 1 . . . . . 18 GLU C . 50212 1 80 . 1 . 1 18 18 GLU CA C 13 54.21 0.046 . 1 . . . . . 18 GLU CA . 50212 1 81 . 1 . 1 18 18 GLU CB C 13 32.99 0.021 . 1 . . . . . 18 GLU CB . 50212 1 82 . 1 . 1 18 18 GLU N N 15 118.31 0.005 . 1 . . . . . 18 GLU N . 50212 1 83 . 1 . 1 19 19 VAL H H 1 9.783 0.005 . 1 . . . . . 19 VAL H . 50212 1 84 . 1 . 1 19 19 VAL C C 13 175.23 0.025 . 1 . . . . . 19 VAL C . 50212 1 85 . 1 . 1 19 19 VAL CA C 13 61.38 0.021 . 1 . . . . . 19 VAL CA . 50212 1 86 . 1 . 1 19 19 VAL CB C 13 31.95 0.048 . 1 . . . . . 19 VAL CB . 50212 1 87 . 1 . 1 19 19 VAL N N 15 125.71 0.005 . 1 . . . . . 19 VAL N . 50212 1 88 . 1 . 1 20 20 ASP H H 1 8.647 0.005 . 1 . . . . . 20 ASP H . 50212 1 89 . 1 . 1 20 20 ASP C C 13 177.26 0.005 . 1 . . . . . 20 ASP C . 50212 1 90 . 1 . 1 20 20 ASP CA C 13 53.17 0.057 . 1 . . . . . 20 ASP CA . 50212 1 91 . 1 . 1 20 20 ASP CB C 13 41.57 0.048 . 1 . . . . . 20 ASP CB . 50212 1 92 . 1 . 1 20 20 ASP N N 15 127.87 0.008 . 1 . . . . . 20 ASP N . 50212 1 93 . 1 . 1 21 21 HIS H H 1 8.467 0.005 . 1 . . . . . 21 HIS H . 50212 1 94 . 1 . 1 21 21 HIS C C 13 175.59 0.032 . 1 . . . . . 21 HIS C . 50212 1 95 . 1 . 1 21 21 HIS CA C 13 57.57 0.055 . 1 . . . . . 21 HIS CA . 50212 1 96 . 1 . 1 21 21 HIS CB C 13 27.84 0.016 . 1 . . . . . 21 HIS CB . 50212 1 97 . 1 . 1 21 21 HIS N N 15 126.2 0.005 . 1 . . . . . 21 HIS N . 50212 1 98 . 1 . 1 22 22 GLU H H 1 8.47 0.005 . 1 . . . . . 22 GLU H . 50212 1 99 . 1 . 1 22 22 GLU C C 13 178.04 0.006 . 1 . . . . . 22 GLU C . 50212 1 100 . 1 . 1 22 22 GLU CA C 13 58.12 0.066 . 1 . . . . . 22 GLU CA . 50212 1 101 . 1 . 1 22 22 GLU CB C 13 29.47 0.037 . 1 . . . . . 22 GLU CB . 50212 1 102 . 1 . 1 22 22 GLU N N 15 118.69 0.005 . 1 . . . . . 22 GLU N . 50212 1 103 . 1 . 1 23 23 THR H H 1 7.62 0.005 . 1 . . . . . 23 THR H . 50212 1 104 . 1 . 1 23 23 THR C C 13 176.46 0.051 . 1 . . . . . 23 THR C . 50212 1 105 . 1 . 1 23 23 THR CA C 13 61.53 0.023 . 1 . . . . . 23 THR CA . 50212 1 106 . 1 . 1 23 23 THR CB C 13 70.97 0.005 . 1 . . . . . 23 THR CB . 50212 1 107 . 1 . 1 23 23 THR N N 15 106.73 0.021 . 1 . . . . . 23 THR N . 50212 1 108 . 1 . 1 24 24 GLY H H 1 8.494 0.005 . 1 . . . . . 24 GLY H . 50212 1 109 . 1 . 1 24 24 GLY C C 13 173.78 0.014 . 1 . . . . . 24 GLY C . 50212 1 110 . 1 . 1 24 24 GLY CA C 13 45.28 0.033 . 1 . . . . . 24 GLY CA . 50212 1 111 . 1 . 1 24 24 GLY N N 15 112.18 0.005 . 1 . . . . . 24 GLY N . 50212 1 112 . 1 . 1 25 25 ARG H H 1 7.456 0.005 . 1 . . . . . 25 ARG H . 50212 1 113 . 1 . 1 25 25 ARG C C 13 174.95 0.005 . 1 . . . . . 25 ARG C . 50212 1 114 . 1 . 1 25 25 ARG CA C 13 54.81 0.030 . 1 . . . . . 25 ARG CA . 50212 1 115 . 1 . 1 25 25 ARG CB C 13 29.32 0.006 . 1 . . . . . 25 ARG CB . 50212 1 116 . 1 . 1 25 25 ARG N N 15 118.77 0.012 . 1 . . . . . 25 ARG N . 50212 1 117 . 1 . 1 26 26 VAL H H 1 8.666 0.005 . 1 . . . . . 26 VAL H . 50212 1 118 . 1 . 1 26 26 VAL C C 13 174.08 0.043 . 1 . . . . . 26 VAL C . 50212 1 119 . 1 . 1 26 26 VAL CA C 13 61.74 0.049 . 1 . . . . . 26 VAL CA . 50212 1 120 . 1 . 1 26 26 VAL CB C 13 31.21 0.057 . 1 . . . . . 26 VAL CB . 50212 1 121 . 1 . 1 26 26 VAL N N 15 122.35 0.005 . 1 . . . . . 26 VAL N . 50212 1 122 . 1 . 1 27 27 ARG H H 1 9.209 0.005 . 1 . . . . . 27 ARG H . 50212 1 123 . 1 . 1 27 27 ARG C C 13 176.42 0.025 . 1 . . . . . 27 ARG C . 50212 1 124 . 1 . 1 27 27 ARG CA C 13 53.34 0.029 . 1 . . . . . 27 ARG CA . 50212 1 125 . 1 . 1 27 27 ARG CB C 13 33.37 0.009 . 1 . . . . . 27 ARG CB . 50212 1 126 . 1 . 1 27 27 ARG N N 15 126.33 0.005 . 1 . . . . . 27 ARG N . 50212 1 127 . 1 . 1 28 28 LEU H H 1 8.813 0.005 . 1 . . . . . 28 LEU H . 50212 1 128 . 1 . 1 28 28 LEU C C 13 174.58 0.012 . 1 . . . . . 28 LEU C . 50212 1 129 . 1 . 1 28 28 LEU CA C 13 54.35 0.061 . 1 . . . . . 28 LEU CA . 50212 1 130 . 1 . 1 28 28 LEU CB C 13 41.9 0.049 . 1 . . . . . 28 LEU CB . 50212 1 131 . 1 . 1 28 28 LEU N N 15 124.42 0.008 . 1 . . . . . 28 LEU N . 50212 1 132 . 1 . 1 29 29 ASP H H 1 8.816 0.005 . 1 . . . . . 29 ASP H . 50212 1 133 . 1 . 1 29 29 ASP C C 13 175.77 0.013 . 1 . . . . . 29 ASP C . 50212 1 134 . 1 . 1 29 29 ASP CA C 13 55.84 0.061 . 1 . . . . . 29 ASP CA . 50212 1 135 . 1 . 1 29 29 ASP CB C 13 41.76 0.119 . 1 . . . . . 29 ASP CB . 50212 1 136 . 1 . 1 29 29 ASP N N 15 129.92 0.005 . 1 . . . . . 29 ASP N . 50212 1 137 . 1 . 1 30 30 ARG H H 1 7.081 0.005 . 1 . . . . . 30 ARG H . 50212 1 138 . 1 . 1 30 30 ARG C C 13 173.21 0.014 . 1 . . . . . 30 ARG C . 50212 1 139 . 1 . 1 30 30 ARG CA C 13 54.13 0.039 . 1 . . . . . 30 ARG CA . 50212 1 140 . 1 . 1 30 30 ARG CB C 13 29.97 0.052 . 1 . . . . . 30 ARG CB . 50212 1 141 . 1 . 1 30 30 ARG N N 15 107.53 0.005 . 1 . . . . . 30 ARG N . 50212 1 142 . 1 . 1 31 31 TYR H H 1 7.491 0.005 . 1 . . . . . 31 TYR H . 50212 1 143 . 1 . 1 31 31 TYR C C 13 177.35 0.021 . 1 . . . . . 31 TYR C . 50212 1 144 . 1 . 1 31 31 TYR CA C 13 56.14 0.042 . 1 . . . . . 31 TYR CA . 50212 1 145 . 1 . 1 31 31 TYR CB C 13 39.53 0.041 . 1 . . . . . 31 TYR CB . 50212 1 146 . 1 . 1 31 31 TYR N N 15 123.44 0.030 . 1 . . . . . 31 TYR N . 50212 1 147 . 1 . 1 32 32 LEU H H 1 8.316 0.005 . 1 . . . . . 32 LEU H . 50212 1 148 . 1 . 1 32 32 LEU C C 13 177.67 0.025 . 1 . . . . . 32 LEU C . 50212 1 149 . 1 . 1 32 32 LEU CA C 13 56.68 0.007 . 1 . . . . . 32 LEU CA . 50212 1 150 . 1 . 1 32 32 LEU CB C 13 40.39 0.005 . 1 . . . . . 32 LEU CB . 50212 1 151 . 1 . 1 32 32 LEU N N 15 126.58 0.005 . 1 . . . . . 32 LEU N . 50212 1 152 . 1 . 1 33 33 TYR H H 1 9.348 0.007 . 1 . . . . . 33 TYR H . 50212 1 153 . 1 . 1 33 33 TYR C C 13 175.84 0.005 . 1 . . . . . 33 TYR C . 50212 1 154 . 1 . 1 33 33 TYR CA C 13 58.71 0.014 . 1 . . . . . 33 TYR CA . 50212 1 155 . 1 . 1 33 33 TYR CB C 13 38.22 0.005 . 1 . . . . . 33 TYR CB . 50212 1 156 . 1 . 1 33 33 TYR N N 15 120.63 0.011 . 1 . . . . . 33 TYR N . 50212 1 157 . 1 . 1 34 34 THR H H 1 6.906 0.005 . 1 . . . . . 34 THR H . 50212 1 158 . 1 . 1 34 34 THR CA C 13 56.22 0.007 . 1 . . . . . 34 THR CA . 50212 1 159 . 1 . 1 34 34 THR CB C 13 68.67 0.005 . 1 . . . . . 34 THR CB . 50212 1 160 . 1 . 1 34 34 THR N N 15 105.46 0.005 . 1 . . . . . 34 THR N . 50212 1 161 . 1 . 1 35 35 PRO C C 13 174.5 0.007 . 1 . . . . . 35 PRO C . 50212 1 162 . 1 . 1 35 35 PRO CA C 13 62.15 0.036 . 1 . . . . . 35 PRO CA . 50212 1 163 . 1 . 1 35 35 PRO CB C 13 26.37 0.072 . 1 . . . . . 35 PRO CB . 50212 1 164 . 1 . 1 36 36 MET H H 1 7.942 0.005 . 1 . . . . . 36 MET H . 50212 1 165 . 1 . 1 36 36 MET C C 13 173.47 0.014 . 1 . . . . . 36 MET C . 50212 1 166 . 1 . 1 36 36 MET CA C 13 54.21 0.047 . 1 . . . . . 36 MET CA . 50212 1 167 . 1 . 1 36 36 MET CB C 13 36.24 0.025 . 1 . . . . . 36 MET CB . 50212 1 168 . 1 . 1 36 36 MET N N 15 118.81 0.022 . 1 . . . . . 36 MET N . 50212 1 169 . 1 . 1 37 37 ALA H H 1 7.362 0.005 . 1 . . . . . 37 ALA H . 50212 1 170 . 1 . 1 37 37 ALA C C 13 176.03 0.005 . 1 . . . . . 37 ALA C . 50212 1 171 . 1 . 1 37 37 ALA CA C 13 49.22 0.036 . 1 . . . . . 37 ALA CA . 50212 1 172 . 1 . 1 37 37 ALA CB C 13 20.53 0.012 . 1 . . . . . 37 ALA CB . 50212 1 173 . 1 . 1 37 37 ALA N N 15 120.01 0.010 . 1 . . . . . 37 ALA N . 50212 1 174 . 1 . 1 38 38 TYR H H 1 7.782 0.005 . 1 . . . . . 38 TYR H . 50212 1 175 . 1 . 1 38 38 TYR C C 13 177.46 0.005 . 1 . . . . . 38 TYR C . 50212 1 176 . 1 . 1 38 38 TYR CA C 13 57.59 0.013 . 1 . . . . . 38 TYR CA . 50212 1 177 . 1 . 1 38 38 TYR CB C 13 36.76 0.005 . 1 . . . . . 38 TYR CB . 50212 1 178 . 1 . 1 38 38 TYR N N 15 120.8 0.012 . 1 . . . . . 38 TYR N . 50212 1 179 . 1 . 1 39 39 PRO C C 13 175.43 0.006 . 1 . . . . . 39 PRO C . 50212 1 180 . 1 . 1 39 39 PRO CA C 13 63.23 0.008 . 1 . . . . . 39 PRO CA . 50212 1 181 . 1 . 1 39 39 PRO CB C 13 30.41 0.005 . 1 . . . . . 39 PRO CB . 50212 1 182 . 1 . 1 40 40 THR H H 1 7.345 0.005 . 1 . . . . . 40 THR H . 50212 1 183 . 1 . 1 40 40 THR C C 13 172.14 0.015 . 1 . . . . . 40 THR C . 50212 1 184 . 1 . 1 40 40 THR CA C 13 59.48 0.021 . 1 . . . . . 40 THR CA . 50212 1 185 . 1 . 1 40 40 THR CB C 13 71.62 0.059 . 1 . . . . . 40 THR CB . 50212 1 186 . 1 . 1 40 40 THR N N 15 109.89 0.005 . 1 . . . . . 40 THR N . 50212 1 187 . 1 . 1 41 41 ASP H H 1 8.043 0.005 . 1 . . . . . 41 ASP H . 50212 1 188 . 1 . 1 41 41 ASP C C 13 177.3 0.013 . 1 . . . . . 41 ASP C . 50212 1 189 . 1 . 1 41 41 ASP CA C 13 55.95 0.051 . 1 . . . . . 41 ASP CA . 50212 1 190 . 1 . 1 41 41 ASP CB C 13 41.43 0.007 . 1 . . . . . 41 ASP CB . 50212 1 191 . 1 . 1 41 41 ASP N N 15 123.72 0.005 . 1 . . . . . 41 ASP N . 50212 1 192 . 1 . 1 42 42 TYR H H 1 9.142 0.005 . 1 . . . . . 42 TYR H . 50212 1 193 . 1 . 1 42 42 TYR C C 13 175.14 0.011 . 1 . . . . . 42 TYR C . 50212 1 194 . 1 . 1 42 42 TYR CA C 13 56.42 0.073 . 1 . . . . . 42 TYR CA . 50212 1 195 . 1 . 1 42 42 TYR CB C 13 42.69 0.022 . 1 . . . . . 42 TYR CB . 50212 1 196 . 1 . 1 42 42 TYR N N 15 129.68 0.005 . 1 . . . . . 42 TYR N . 50212 1 197 . 1 . 1 43 43 GLY H H 1 8.843 0.005 . 1 . . . . . 43 GLY H . 50212 1 198 . 1 . 1 43 43 GLY C C 13 171.53 0.006 . 1 . . . . . 43 GLY C . 50212 1 199 . 1 . 1 43 43 GLY CA C 13 46.26 0.066 . 1 . . . . . 43 GLY CA . 50212 1 200 . 1 . 1 43 43 GLY N N 15 120.33 0.008 . 1 . . . . . 43 GLY N . 50212 1 201 . 1 . 1 44 44 PHE H H 1 8.163 0.005 . 1 . . . . . 44 PHE H . 50212 1 202 . 1 . 1 44 44 PHE C C 13 172.23 0.016 . 1 . . . . . 44 PHE C . 50212 1 203 . 1 . 1 44 44 PHE CA C 13 54.72 0.098 . 1 . . . . . 44 PHE CA . 50212 1 204 . 1 . 1 44 44 PHE CB C 13 40.82 0.022 . 1 . . . . . 44 PHE CB . 50212 1 205 . 1 . 1 44 44 PHE N N 15 122.02 0.023 . 1 . . . . . 44 PHE N . 50212 1 206 . 1 . 1 45 45 ILE H H 1 8.635 0.005 . 1 . . . . . 45 ILE H . 50212 1 207 . 1 . 1 45 45 ILE C C 13 176.77 0.005 . 1 . . . . . 45 ILE C . 50212 1 208 . 1 . 1 45 45 ILE CA C 13 61.04 0.054 . 1 . . . . . 45 ILE CA . 50212 1 209 . 1 . 1 45 45 ILE CB C 13 36.73 0.038 . 1 . . . . . 45 ILE CB . 50212 1 210 . 1 . 1 45 45 ILE N N 15 120.73 0.064 . 1 . . . . . 45 ILE N . 50212 1 211 . 1 . 1 46 46 GLU H H 1 8.3 0.005 . 1 . . . . . 46 GLU H . 50212 1 212 . 1 . 1 46 46 GLU C C 13 175.91 0.006 . 1 . . . . . 46 GLU C . 50212 1 213 . 1 . 1 46 46 GLU CA C 13 57.56 0.030 . 1 . . . . . 46 GLU CA . 50212 1 214 . 1 . 1 46 46 GLU CB C 13 28.9 0.039 . 1 . . . . . 46 GLU CB . 50212 1 215 . 1 . 1 46 46 GLU N N 15 130.28 0.005 . 1 . . . . . 46 GLU N . 50212 1 216 . 1 . 1 47 47 ASP H H 1 8.289 0.005 . 1 . . . . . 47 ASP H . 50212 1 217 . 1 . 1 47 47 ASP C C 13 173.5 0.011 . 1 . . . . . 47 ASP C . 50212 1 218 . 1 . 1 47 47 ASP CA C 13 53.56 0.075 . 1 . . . . . 47 ASP CA . 50212 1 219 . 1 . 1 47 47 ASP CB C 13 37.02 0.007 . 1 . . . . . 47 ASP CB . 50212 1 220 . 1 . 1 47 47 ASP N N 15 116.43 0.010 . 1 . . . . . 47 ASP N . 50212 1 221 . 1 . 1 48 48 THR H H 1 6.599 0.005 . 1 . . . . . 48 THR H . 50212 1 222 . 1 . 1 48 48 THR C C 13 173.7 0.006 . 1 . . . . . 48 THR C . 50212 1 223 . 1 . 1 48 48 THR CA C 13 59.37 0.054 . 1 . . . . . 48 THR CA . 50212 1 224 . 1 . 1 48 48 THR CB C 13 73.95 0.019 . 1 . . . . . 48 THR CB . 50212 1 225 . 1 . 1 48 48 THR N N 15 100.38 0.005 . 1 . . . . . 48 THR N . 50212 1 226 . 1 . 1 49 49 LEU H H 1 7.9 0.005 . 1 . . . . . 49 LEU H . 50212 1 227 . 1 . 1 49 49 LEU C C 13 175.91 0.006 . 1 . . . . . 49 LEU C . 50212 1 228 . 1 . 1 49 49 LEU CA C 13 54.55 0.023 . 1 . . . . . 49 LEU CA . 50212 1 229 . 1 . 1 49 49 LEU CB C 13 44.74 0.012 . 1 . . . . . 49 LEU CB . 50212 1 230 . 1 . 1 49 49 LEU N N 15 121.15 0.022 . 1 . . . . . 49 LEU N . 50212 1 231 . 1 . 1 50 50 GLY H H 1 9.085 0.005 . 1 . . . . . 50 GLY H . 50212 1 232 . 1 . 1 50 50 GLY C C 13 174.75 0.014 . 1 . . . . . 50 GLY C . 50212 1 233 . 1 . 1 50 50 GLY CA C 13 43.86 0.041 . 1 . . . . . 50 GLY CA . 50212 1 234 . 1 . 1 50 50 GLY N N 15 112.87 0.005 . 1 . . . . . 50 GLY N . 50212 1 235 . 1 . 1 51 51 ASP H H 1 8.875 0.005 . 1 . . . . . 51 ASP H . 50212 1 236 . 1 . 1 51 51 ASP C C 13 175.87 0.011 . 1 . . . . . 51 ASP C . 50212 1 237 . 1 . 1 51 51 ASP CA C 13 56.31 0.043 . 1 . . . . . 51 ASP CA . 50212 1 238 . 1 . 1 51 51 ASP CB C 13 40.36 0.005 . 1 . . . . . 51 ASP CB . 50212 1 239 . 1 . 1 51 51 ASP N N 15 121.75 0.026 . 1 . . . . . 51 ASP N . 50212 1 240 . 1 . 1 52 52 ASP H H 1 7.664 0.005 . 1 . . . . . 52 ASP H . 50212 1 241 . 1 . 1 52 52 ASP C C 13 177.12 0.034 . 1 . . . . . 52 ASP C . 50212 1 242 . 1 . 1 52 52 ASP CA C 13 52.57 0.013 . 1 . . . . . 52 ASP CA . 50212 1 243 . 1 . 1 52 52 ASP CB C 13 39.59 0.005 . 1 . . . . . 52 ASP CB . 50212 1 244 . 1 . 1 52 52 ASP N N 15 115.31 0.005 . 1 . . . . . 52 ASP N . 50212 1 245 . 1 . 1 53 53 GLY H H 1 7.571 0.005 . 1 . . . . . 53 GLY H . 50212 1 246 . 1 . 1 53 53 GLY C C 13 172.25 0.005 . 1 . . . . . 53 GLY C . 50212 1 247 . 1 . 1 53 53 GLY CA C 13 45.14 0.053 . 1 . . . . . 53 GLY CA . 50212 1 248 . 1 . 1 53 53 GLY N N 15 107.32 0.005 . 1 . . . . . 53 GLY N . 50212 1 249 . 1 . 1 54 54 ASP H H 1 7.624 0.005 . 1 . . . . . 54 ASP H . 50212 1 250 . 1 . 1 54 54 ASP C C 13 173.87 0.005 . 1 . . . . . 54 ASP C . 50212 1 251 . 1 . 1 54 54 ASP CA C 13 51.23 0.005 . 1 . . . . . 54 ASP CA . 50212 1 252 . 1 . 1 54 54 ASP CB C 13 41.22 0.005 . 1 . . . . . 54 ASP CB . 50212 1 253 . 1 . 1 54 54 ASP N N 15 121.57 0.008 . 1 . . . . . 54 ASP N . 50212 1 254 . 1 . 1 57 57 ASP C C 13 174.59 0.028 . 1 . . . . . 57 ASP C . 50212 1 255 . 1 . 1 57 57 ASP CA C 13 54.31 0.037 . 1 . . . . . 57 ASP CA . 50212 1 256 . 1 . 1 57 57 ASP CB C 13 41.37 0.005 . 1 . . . . . 57 ASP CB . 50212 1 257 . 1 . 1 58 58 ALA H H 1 8.335 0.005 . 1 . . . . . 58 ALA H . 50212 1 258 . 1 . 1 58 58 ALA C C 13 173.79 0.052 . 1 . . . . . 58 ALA C . 50212 1 259 . 1 . 1 58 58 ALA CA C 13 49.82 0.035 . 1 . . . . . 58 ALA CA . 50212 1 260 . 1 . 1 58 58 ALA CB C 13 22.77 0.051 . 1 . . . . . 58 ALA CB . 50212 1 261 . 1 . 1 58 58 ALA N N 15 121.17 0.027 . 1 . . . . . 58 ALA N . 50212 1 262 . 1 . 1 59 59 LEU H H 1 8.893 0.005 . 1 . . . . . 59 LEU H . 50212 1 263 . 1 . 1 59 59 LEU C C 13 175.8 0.015 . 1 . . . . . 59 LEU C . 50212 1 264 . 1 . 1 59 59 LEU CA C 13 52.66 0.027 . 1 . . . . . 59 LEU CA . 50212 1 265 . 1 . 1 59 59 LEU CB C 13 42.72 0.034 . 1 . . . . . 59 LEU CB . 50212 1 266 . 1 . 1 59 59 LEU N N 15 121.5 0.021 . 1 . . . . . 59 LEU N . 50212 1 267 . 1 . 1 60 60 VAL H H 1 8.026 0.005 . 1 . . . . . 60 VAL H . 50212 1 268 . 1 . 1 60 60 VAL C C 13 174.92 0.011 . 1 . . . . . 60 VAL C . 50212 1 269 . 1 . 1 60 60 VAL CA C 13 59.58 0.052 . 1 . . . . . 60 VAL CA . 50212 1 270 . 1 . 1 60 60 VAL CB C 13 32.53 0.042 . 1 . . . . . 60 VAL CB . 50212 1 271 . 1 . 1 60 60 VAL N N 15 121.7 0.041 . 1 . . . . . 60 VAL N . 50212 1 272 . 1 . 1 61 61 LEU H H 1 7.872 0.005 . 1 . . . . . 61 LEU H . 50212 1 273 . 1 . 1 61 61 LEU C C 13 172.26 0.011 . 1 . . . . . 61 LEU C . 50212 1 274 . 1 . 1 61 61 LEU CA C 13 54.75 0.038 . 1 . . . . . 61 LEU CA . 50212 1 275 . 1 . 1 61 61 LEU CB C 13 39.53 0.009 . 1 . . . . . 61 LEU CB . 50212 1 276 . 1 . 1 61 61 LEU N N 15 129.45 0.012 . 1 . . . . . 61 LEU N . 50212 1 277 . 1 . 1 62 62 LEU H H 1 7.131 0.005 . 1 . . . . . 62 LEU H . 50212 1 278 . 1 . 1 62 62 LEU C C 13 176.7 0.005 . 1 . . . . . 62 LEU C . 50212 1 279 . 1 . 1 62 62 LEU CA C 13 50.84 0.011 . 1 . . . . . 62 LEU CA . 50212 1 280 . 1 . 1 62 62 LEU CB C 13 44.85 0.005 . 1 . . . . . 62 LEU CB . 50212 1 281 . 1 . 1 62 62 LEU N N 15 118.48 0.027 . 1 . . . . . 62 LEU N . 50212 1 282 . 1 . 1 63 63 PRO C C 13 176.44 0.018 . 1 . . . . . 63 PRO C . 50212 1 283 . 1 . 1 63 63 PRO CA C 13 63.55 0.044 . 1 . . . . . 63 PRO CA . 50212 1 284 . 1 . 1 63 63 PRO CB C 13 30.78 0.005 . 1 . . . . . 63 PRO CB . 50212 1 285 . 1 . 1 64 64 GLN H H 1 6.663 0.005 . 1 . . . . . 64 GLN H . 50212 1 286 . 1 . 1 64 64 GLN C C 13 172.61 0.005 . 1 . . . . . 64 GLN C . 50212 1 287 . 1 . 1 64 64 GLN CA C 13 52.17 0.005 . 1 . . . . . 64 GLN CA . 50212 1 288 . 1 . 1 64 64 GLN CB C 13 30.97 0.005 . 1 . . . . . 64 GLN CB . 50212 1 289 . 1 . 1 64 64 GLN N N 15 117.79 0.008 . 1 . . . . . 64 GLN N . 50212 1 290 . 1 . 1 65 65 PRO C C 13 177.73 0.005 . 1 . . . . . 65 PRO C . 50212 1 291 . 1 . 1 65 65 PRO CA C 13 62.41 0.029 . 1 . . . . . 65 PRO CA . 50212 1 292 . 1 . 1 65 65 PRO CB C 13 32.84 0.025 . 1 . . . . . 65 PRO CB . 50212 1 293 . 1 . 1 66 66 VAL H H 1 7.562 0.005 . 1 . . . . . 66 VAL H . 50212 1 294 . 1 . 1 66 66 VAL C C 13 172.92 0.008 . 1 . . . . . 66 VAL C . 50212 1 295 . 1 . 1 66 66 VAL CA C 13 57.57 0.039 . 1 . . . . . 66 VAL CA . 50212 1 296 . 1 . 1 66 66 VAL CB C 13 30.99 0.036 . 1 . . . . . 66 VAL CB . 50212 1 297 . 1 . 1 66 66 VAL N N 15 111.29 0.005 . 1 . . . . . 66 VAL N . 50212 1 298 . 1 . 1 67 67 PHE H H 1 6.102 0.005 . 1 . . . . . 67 PHE H . 50212 1 299 . 1 . 1 67 67 PHE C C 13 171.39 0.005 . 1 . . . . . 67 PHE C . 50212 1 300 . 1 . 1 67 67 PHE CA C 13 54.91 0.028 . 1 . . . . . 67 PHE CA . 50212 1 301 . 1 . 1 67 67 PHE CB C 13 38.99 0.005 . 1 . . . . . 67 PHE CB . 50212 1 302 . 1 . 1 67 67 PHE N N 15 115.04 0.005 . 1 . . . . . 67 PHE N . 50212 1 303 . 1 . 1 68 68 PRO C C 13 177.18 0.022 . 1 . . . . . 68 PRO C . 50212 1 304 . 1 . 1 68 68 PRO CA C 13 63.36 0.028 . 1 . . . . . 68 PRO CA . 50212 1 305 . 1 . 1 68 68 PRO CB C 13 30.52 0.005 . 1 . . . . . 68 PRO CB . 50212 1 306 . 1 . 1 69 69 GLY H H 1 9.518 0.005 . 1 . . . . . 69 GLY H . 50212 1 307 . 1 . 1 69 69 GLY C C 13 174.19 0.005 . 1 . . . . . 69 GLY C . 50212 1 308 . 1 . 1 69 69 GLY CA C 13 44.18 0.063 . 1 . . . . . 69 GLY CA . 50212 1 309 . 1 . 1 69 69 GLY N N 15 111.5 0.005 . 1 . . . . . 69 GLY N . 50212 1 310 . 1 . 1 70 70 VAL H H 1 7.129 0.005 . 1 . . . . . 70 VAL H . 50212 1 311 . 1 . 1 70 70 VAL C C 13 174.2 0.015 . 1 . . . . . 70 VAL C . 50212 1 312 . 1 . 1 70 70 VAL CA C 13 62.63 0.019 . 1 . . . . . 70 VAL CA . 50212 1 313 . 1 . 1 70 70 VAL CB C 13 31.78 0.023 . 1 . . . . . 70 VAL CB . 50212 1 314 . 1 . 1 70 70 VAL N N 15 123.4 0.021 . 1 . . . . . 70 VAL N . 50212 1 315 . 1 . 1 71 71 LEU H H 1 8.703 0.005 . 1 . . . . . 71 LEU H . 50212 1 316 . 1 . 1 71 71 LEU C C 13 176.64 0.019 . 1 . . . . . 71 LEU C . 50212 1 317 . 1 . 1 71 71 LEU CA C 13 53.99 0.049 . 1 . . . . . 71 LEU CA . 50212 1 318 . 1 . 1 71 71 LEU CB C 13 44.81 0.048 . 1 . . . . . 71 LEU CB . 50212 1 319 . 1 . 1 71 71 LEU N N 15 127.51 0.006 . 1 . . . . . 71 LEU N . 50212 1 320 . 1 . 1 72 72 VAL H H 1 9.226 0.005 . 1 . . . . . 72 VAL H . 50212 1 321 . 1 . 1 72 72 VAL C C 13 174.42 0.015 . 1 . . . . . 72 VAL C . 50212 1 322 . 1 . 1 72 72 VAL CA C 13 60.23 0.036 . 1 . . . . . 72 VAL CA . 50212 1 323 . 1 . 1 72 72 VAL CB C 13 34.94 0.043 . 1 . . . . . 72 VAL CB . 50212 1 324 . 1 . 1 72 72 VAL N N 15 121.16 0.005 . 1 . . . . . 72 VAL N . 50212 1 325 . 1 . 1 73 73 ALA H H 1 8.611 0.005 . 1 . . . . . 73 ALA H . 50212 1 326 . 1 . 1 73 73 ALA C C 13 177.59 0.005 . 1 . . . . . 73 ALA C . 50212 1 327 . 1 . 1 73 73 ALA CA C 13 51.73 0.052 . 1 . . . . . 73 ALA CA . 50212 1 328 . 1 . 1 73 73 ALA CB C 13 17.41 0.011 . 1 . . . . . 73 ALA CB . 50212 1 329 . 1 . 1 73 73 ALA N N 15 130.65 0.005 . 1 . . . . . 73 ALA N . 50212 1 330 . 1 . 1 74 74 ALA H H 1 9.472 0.005 . 1 . . . . . 74 ALA H . 50212 1 331 . 1 . 1 74 74 ALA C C 13 172.8 0.016 . 1 . . . . . 74 ALA C . 50212 1 332 . 1 . 1 74 74 ALA CA C 13 50.65 0.045 . 1 . . . . . 74 ALA CA . 50212 1 333 . 1 . 1 74 74 ALA CB C 13 23.33 0.043 . 1 . . . . . 74 ALA CB . 50212 1 334 . 1 . 1 74 74 ALA N N 15 130.43 0.005 . 1 . . . . . 74 ALA N . 50212 1 335 . 1 . 1 75 75 ARG H H 1 8.482 0.005 . 1 . . . . . 75 ARG H . 50212 1 336 . 1 . 1 75 75 ARG C C 13 173.47 0.005 . 1 . . . . . 75 ARG C . 50212 1 337 . 1 . 1 75 75 ARG CA C 13 51.09 0.063 . 1 . . . . . 75 ARG CA . 50212 1 338 . 1 . 1 75 75 ARG CB C 13 30.84 0.005 . 1 . . . . . 75 ARG CB . 50212 1 339 . 1 . 1 75 75 ARG N N 15 115.21 0.032 . 1 . . . . . 75 ARG N . 50212 1 340 . 1 . 1 76 76 PRO C C 13 177.21 0.005 . 1 . . . . . 76 PRO C . 50212 1 341 . 1 . 1 77 77 VAL H H 1 9.12 0.005 . 1 . . . . . 77 VAL H . 50212 1 342 . 1 . 1 77 77 VAL C C 13 172.41 0.005 . 1 . . . . . 77 VAL C . 50212 1 343 . 1 . 1 77 77 VAL CA C 13 62.05 0.005 . 1 . . . . . 77 VAL CA . 50212 1 344 . 1 . 1 77 77 VAL N N 15 111.52 0.059 . 1 . . . . . 77 VAL N . 50212 1 345 . 1 . 1 78 78 GLY H H 1 7.283 0.005 . 1 . . . . . 78 GLY H . 50212 1 346 . 1 . 1 78 78 GLY C C 13 172.04 0.005 . 1 . . . . . 78 GLY C . 50212 1 347 . 1 . 1 78 78 GLY CA C 13 44.57 0.018 . 1 . . . . . 78 GLY CA . 50212 1 348 . 1 . 1 78 78 GLY N N 15 100.63 0.026 . 1 . . . . . 78 GLY N . 50212 1 349 . 1 . 1 79 79 MET H H 1 8.877 0.005 . 1 . . . . . 79 MET H . 50212 1 350 . 1 . 1 79 79 MET C C 13 170.63 0.008 . 1 . . . . . 79 MET C . 50212 1 351 . 1 . 1 79 79 MET CA C 13 55.38 0.028 . 1 . . . . . 79 MET CA . 50212 1 352 . 1 . 1 79 79 MET CB C 13 37.43 0.005 . 1 . . . . . 79 MET CB . 50212 1 353 . 1 . 1 79 79 MET N N 15 121.06 0.020 . 1 . . . . . 79 MET N . 50212 1 354 . 1 . 1 80 80 PHE H H 1 9.445 0.005 . 1 . . . . . 80 PHE H . 50212 1 355 . 1 . 1 80 80 PHE C C 13 173.49 0.026 . 1 . . . . . 80 PHE C . 50212 1 356 . 1 . 1 80 80 PHE CA C 13 55.29 0.034 . 1 . . . . . 80 PHE CA . 50212 1 357 . 1 . 1 80 80 PHE CB C 13 39.33 0.034 . 1 . . . . . 80 PHE CB . 50212 1 358 . 1 . 1 80 80 PHE N N 15 130.16 0.005 . 1 . . . . . 80 PHE N . 50212 1 359 . 1 . 1 81 81 ARG H H 1 8.39 0.005 . 1 . . . . . 81 ARG H . 50212 1 360 . 1 . 1 81 81 ARG C C 13 174.48 0.010 . 1 . . . . . 81 ARG C . 50212 1 361 . 1 . 1 81 81 ARG CA C 13 54.44 0.058 . 1 . . . . . 81 ARG CA . 50212 1 362 . 1 . 1 81 81 ARG CB C 13 30.56 0.005 . 1 . . . . . 81 ARG CB . 50212 1 363 . 1 . 1 81 81 ARG N N 15 127.65 0.015 . 1 . . . . . 81 ARG N . 50212 1 364 . 1 . 1 82 82 MET H H 1 8.005 0.005 . 1 . . . . . 82 MET H . 50212 1 365 . 1 . 1 82 82 MET C C 13 174.58 0.043 . 1 . . . . . 82 MET C . 50212 1 366 . 1 . 1 82 82 MET CA C 13 53.37 0.011 . 1 . . . . . 82 MET CA . 50212 1 367 . 1 . 1 82 82 MET CB C 13 35.47 0.027 . 1 . . . . . 82 MET CB . 50212 1 368 . 1 . 1 82 82 MET N N 15 121.82 0.070 . 1 . . . . . 82 MET N . 50212 1 369 . 1 . 1 83 83 VAL H H 1 8.11 0.005 . 1 . . . . . 83 VAL H . 50212 1 370 . 1 . 1 83 83 VAL C C 13 174.92 0.012 . 1 . . . . . 83 VAL C . 50212 1 371 . 1 . 1 83 83 VAL CA C 13 61.29 0.037 . 1 . . . . . 83 VAL CA . 50212 1 372 . 1 . 1 83 83 VAL CB C 13 33.32 0.013 . 1 . . . . . 83 VAL CB . 50212 1 373 . 1 . 1 83 83 VAL N N 15 123.17 0.032 . 1 . . . . . 83 VAL N . 50212 1 374 . 1 . 1 84 84 ASP H H 1 8.74 0.005 . 1 . . . . . 84 ASP H . 50212 1 375 . 1 . 1 84 84 ASP C C 13 176.55 0.012 . 1 . . . . . 84 ASP C . 50212 1 376 . 1 . 1 84 84 ASP CA C 13 51.98 0.047 . 1 . . . . . 84 ASP CA . 50212 1 377 . 1 . 1 84 84 ASP CB C 13 41.87 0.020 . 1 . . . . . 84 ASP CB . 50212 1 378 . 1 . 1 84 84 ASP N N 15 129.29 0.007 . 1 . . . . . 84 ASP N . 50212 1 379 . 1 . 1 85 85 GLU H H 1 8.832 0.005 . 1 . . . . . 85 GLU H . 50212 1 380 . 1 . 1 85 85 GLU C C 13 176.69 0.009 . 1 . . . . . 85 GLU C . 50212 1 381 . 1 . 1 85 85 GLU CA C 13 58.38 0.061 . 1 . . . . . 85 GLU CA . 50212 1 382 . 1 . 1 85 85 GLU CB C 13 26.55 0.042 . 1 . . . . . 85 GLU CB . 50212 1 383 . 1 . 1 85 85 GLU N N 15 119.2 0.050 . 1 . . . . . 85 GLU N . 50212 1 384 . 1 . 1 86 86 HIS H H 1 8.462 0.005 . 1 . . . . . 86 HIS H . 50212 1 385 . 1 . 1 86 86 HIS C C 13 174.4 0.005 . 1 . . . . . 86 HIS C . 50212 1 386 . 1 . 1 86 86 HIS CA C 13 55.29 0.058 . 1 . . . . . 86 HIS CA . 50212 1 387 . 1 . 1 86 86 HIS CB C 13 29.05 0.078 . 1 . . . . . 86 HIS CB . 50212 1 388 . 1 . 1 86 86 HIS N N 15 120.26 0.035 . 1 . . . . . 86 HIS N . 50212 1 389 . 1 . 1 87 87 GLY H H 1 7.853 0.005 . 1 . . . . . 87 GLY H . 50212 1 390 . 1 . 1 87 87 GLY C C 13 172.94 0.008 . 1 . . . . . 87 GLY C . 50212 1 391 . 1 . 1 87 87 GLY CA C 13 44.11 0.015 . 1 . . . . . 87 GLY CA . 50212 1 392 . 1 . 1 87 87 GLY N N 15 109.76 0.005 . 1 . . . . . 87 GLY N . 50212 1 393 . 1 . 1 88 88 GLY H H 1 8.295 0.005 . 1 . . . . . 88 GLY H . 50212 1 394 . 1 . 1 88 88 GLY C C 13 173.72 0.005 . 1 . . . . . 88 GLY C . 50212 1 395 . 1 . 1 88 88 GLY CA C 13 45.58 0.027 . 1 . . . . . 88 GLY CA . 50212 1 396 . 1 . 1 88 88 GLY N N 15 110.29 0.005 . 1 . . . . . 88 GLY N . 50212 1 397 . 1 . 1 89 89 ASP H H 1 8.348 0.005 . 1 . . . . . 89 ASP H . 50212 1 398 . 1 . 1 89 89 ASP C C 13 173.55 0.017 . 1 . . . . . 89 ASP C . 50212 1 399 . 1 . 1 89 89 ASP CA C 13 53.27 0.036 . 1 . . . . . 89 ASP CA . 50212 1 400 . 1 . 1 89 89 ASP CB C 13 42.01 0.005 . 1 . . . . . 89 ASP CB . 50212 1 401 . 1 . 1 89 89 ASP N N 15 125.87 0.044 . 1 . . . . . 89 ASP N . 50212 1 402 . 1 . 1 90 90 ASP H H 1 7.348 0.005 . 1 . . . . . 90 ASP H . 50212 1 403 . 1 . 1 90 90 ASP C C 13 176.3 0.016 . 1 . . . . . 90 ASP C . 50212 1 404 . 1 . 1 90 90 ASP CA C 13 53.6 0.033 . 1 . . . . . 90 ASP CA . 50212 1 405 . 1 . 1 90 90 ASP CB C 13 43.08 0.042 . 1 . . . . . 90 ASP CB . 50212 1 406 . 1 . 1 90 90 ASP N N 15 122.75 0.018 . 1 . . . . . 90 ASP N . 50212 1 407 . 1 . 1 91 91 LYS H H 1 8.927 0.005 . 1 . . . . . 91 LYS H . 50212 1 408 . 1 . 1 91 91 LYS C C 13 175.2 0.025 . 1 . . . . . 91 LYS C . 50212 1 409 . 1 . 1 91 91 LYS CA C 13 53.02 0.037 . 1 . . . . . 91 LYS CA . 50212 1 410 . 1 . 1 91 91 LYS CB C 13 33.76 0.005 . 1 . . . . . 91 LYS CB . 50212 1 411 . 1 . 1 91 91 LYS N N 15 117.09 0.016 . 1 . . . . . 91 LYS N . 50212 1 412 . 1 . 1 92 92 VAL H H 1 8.85 0.005 . 1 . . . . . 92 VAL H . 50212 1 413 . 1 . 1 92 92 VAL C C 13 174.26 0.005 . 1 . . . . . 92 VAL C . 50212 1 414 . 1 . 1 92 92 VAL CA C 13 63.8 0.055 . 1 . . . . . 92 VAL CA . 50212 1 415 . 1 . 1 92 92 VAL CB C 13 31.72 0.022 . 1 . . . . . 92 VAL CB . 50212 1 416 . 1 . 1 92 92 VAL N N 15 127.16 0.005 . 1 . . . . . 92 VAL N . 50212 1 417 . 1 . 1 93 93 LEU H H 1 8.927 0.005 . 1 . . . . . 93 LEU H . 50212 1 418 . 1 . 1 93 93 LEU C C 13 175.04 0.012 . 1 . . . . . 93 LEU C . 50212 1 419 . 1 . 1 93 93 LEU CA C 13 54.52 0.053 . 1 . . . . . 93 LEU CA . 50212 1 420 . 1 . 1 93 93 LEU N N 15 131.61 0.033 . 1 . . . . . 93 LEU N . 50212 1 421 . 1 . 1 94 94 CYS H H 1 8.963 0.005 . 1 . . . . . 94 CYS H . 50212 1 422 . 1 . 1 94 94 CYS C C 13 172.43 0.005 . 1 . . . . . 94 CYS C . 50212 1 423 . 1 . 1 94 94 CYS CA C 13 56.2 0.065 . 1 . . . . . 94 CYS CA . 50212 1 424 . 1 . 1 94 94 CYS CB C 13 32.54 0.005 . 1 . . . . . 94 CYS CB . 50212 1 425 . 1 . 1 94 94 CYS N N 15 124.2 0.014 . 1 . . . . . 94 CYS N . 50212 1 426 . 1 . 1 95 95 VAL H H 1 8.101 0.005 . 1 . . . . . 95 VAL H . 50212 1 427 . 1 . 1 95 95 VAL C C 13 172.18 0.005 . 1 . . . . . 95 VAL C . 50212 1 428 . 1 . 1 95 95 VAL CA C 13 56.96 0.013 . 1 . . . . . 95 VAL CA . 50212 1 429 . 1 . 1 95 95 VAL CB C 13 30.8 0.005 . 1 . . . . . 95 VAL CB . 50212 1 430 . 1 . 1 95 95 VAL N N 15 112.38 0.005 . 1 . . . . . 95 VAL N . 50212 1 431 . 1 . 1 96 96 PRO C C 13 175.79 0.005 . 1 . . . . . 96 PRO C . 50212 1 432 . 1 . 1 96 96 PRO CA C 13 62.84 0.014 . 1 . . . . . 96 PRO CA . 50212 1 433 . 1 . 1 96 96 PRO CB C 13 30.85 0.016 . 1 . . . . . 96 PRO CB . 50212 1 434 . 1 . 1 97 97 ALA H H 1 8.063 0.005 . 1 . . . . . 97 ALA H . 50212 1 435 . 1 . 1 97 97 ALA C C 13 178.6 0.005 . 1 . . . . . 97 ALA C . 50212 1 436 . 1 . 1 97 97 ALA CA C 13 51.14 0.025 . 1 . . . . . 97 ALA CA . 50212 1 437 . 1 . 1 97 97 ALA CB C 13 17.86 0.005 . 1 . . . . . 97 ALA CB . 50212 1 438 . 1 . 1 97 97 ALA N N 15 127.05 0.009 . 1 . . . . . 97 ALA N . 50212 1 439 . 1 . 1 98 98 GLY C C 13 172.78 0.017 . 1 . . . . . 98 GLY C . 50212 1 440 . 1 . 1 98 98 GLY CA C 13 45.68 0.029 . 1 . . . . . 98 GLY CA . 50212 1 441 . 1 . 1 99 99 ASP H H 1 6.603 0.005 . 1 . . . . . 99 ASP H . 50212 1 442 . 1 . 1 99 99 ASP C C 13 175.57 0.005 . 1 . . . . . 99 ASP C . 50212 1 443 . 1 . 1 99 99 ASP CA C 13 49.58 0.005 . 1 . . . . . 99 ASP CA . 50212 1 444 . 1 . 1 99 99 ASP CB C 13 42.91 0.005 . 1 . . . . . 99 ASP CB . 50212 1 445 . 1 . 1 99 99 ASP N N 15 118.54 0.009 . 1 . . . . . 99 ASP N . 50212 1 446 . 1 . 1 100 100 PRO C C 13 178.86 0.006 . 1 . . . . . 100 PRO C . 50212 1 447 . 1 . 1 100 100 PRO CA C 13 63.54 0.033 . 1 . . . . . 100 PRO CA . 50212 1 448 . 1 . 1 100 100 PRO CB C 13 31.47 0.005 . 1 . . . . . 100 PRO CB . 50212 1 449 . 1 . 1 101 101 ARG H H 1 8.434 0.005 . 1 . . . . . 101 ARG H . 50212 1 450 . 1 . 1 101 101 ARG C C 13 176.13 0.005 . 1 . . . . . 101 ARG C . 50212 1 451 . 1 . 1 101 101 ARG CA C 13 57.41 0.028 . 1 . . . . . 101 ARG CA . 50212 1 452 . 1 . 1 101 101 ARG CB C 13 27.92 0.012 . 1 . . . . . 101 ARG CB . 50212 1 453 . 1 . 1 101 101 ARG N N 15 120.41 0.034 . 1 . . . . . 101 ARG N . 50212 1 454 . 1 . 1 102 102 TRP H H 1 7.684 0.005 . 1 . . . . . 102 TRP H . 50212 1 455 . 1 . 1 102 102 TRP C C 13 177.01 0.008 . 1 . . . . . 102 TRP C . 50212 1 456 . 1 . 1 102 102 TRP CA C 13 55.49 0.036 . 1 . . . . . 102 TRP CA . 50212 1 457 . 1 . 1 102 102 TRP CB C 13 28.73 0.016 . 1 . . . . . 102 TRP CB . 50212 1 458 . 1 . 1 102 102 TRP N N 15 115.89 0.005 . 1 . . . . . 102 TRP N . 50212 1 459 . 1 . 1 103 103 ASP H H 1 7.419 0.005 . 1 . . . . . 103 ASP H . 50212 1 460 . 1 . 1 103 103 ASP C C 13 176.85 0.008 . 1 . . . . . 103 ASP C . 50212 1 461 . 1 . 1 103 103 ASP CA C 13 57.23 0.005 . 1 . . . . . 103 ASP CA . 50212 1 462 . 1 . 1 103 103 ASP CB C 13 39.84 0.005 . 1 . . . . . 103 ASP CB . 50212 1 463 . 1 . 1 103 103 ASP N N 15 122.38 0.005 . 1 . . . . . 103 ASP N . 50212 1 464 . 1 . 1 104 104 HIS H H 1 8.191 0.005 . 1 . . . . . 104 HIS H . 50212 1 465 . 1 . 1 104 104 HIS C C 13 174.48 0.005 . 1 . . . . . 104 HIS C . 50212 1 466 . 1 . 1 104 104 HIS CA C 13 56.71 0.029 . 1 . . . . . 104 HIS CA . 50212 1 467 . 1 . 1 104 104 HIS CB C 13 28.49 0.005 . 1 . . . . . 104 HIS CB . 50212 1 468 . 1 . 1 104 104 HIS N N 15 126.28 0.005 . 1 . . . . . 104 HIS N . 50212 1 469 . 1 . 1 105 105 VAL H H 1 7.619 0.005 . 1 . . . . . 105 VAL H . 50212 1 470 . 1 . 1 105 105 VAL C C 13 174.29 0.045 . 1 . . . . . 105 VAL C . 50212 1 471 . 1 . 1 105 105 VAL CA C 13 61.36 0.023 . 1 . . . . . 105 VAL CA . 50212 1 472 . 1 . 1 105 105 VAL CB C 13 29.67 0.005 . 1 . . . . . 105 VAL CB . 50212 1 473 . 1 . 1 105 105 VAL N N 15 123.55 0.023 . 1 . . . . . 105 VAL N . 50212 1 474 . 1 . 1 106 106 GLN H H 1 9.507 0.005 . 1 . . . . . 106 GLN H . 50212 1 475 . 1 . 1 106 106 GLN C C 13 174.54 0.005 . 1 . . . . . 106 GLN C . 50212 1 476 . 1 . 1 106 106 GLN CA C 13 55.04 0.018 . 1 . . . . . 106 GLN CA . 50212 1 477 . 1 . 1 106 106 GLN CB C 13 29.9 0.099 . 1 . . . . . 106 GLN CB . 50212 1 478 . 1 . 1 106 106 GLN N N 15 126.12 0.005 . 1 . . . . . 106 GLN N . 50212 1 479 . 1 . 1 107 107 ASP H H 1 8.45 0.005 . 1 . . . . . 107 ASP H . 50212 1 480 . 1 . 1 107 107 ASP C C 13 177.56 0.011 . 1 . . . . . 107 ASP C . 50212 1 481 . 1 . 1 107 107 ASP CA C 13 51.54 0.042 . 1 . . . . . 107 ASP CA . 50212 1 482 . 1 . 1 107 107 ASP CB C 13 43.79 0.010 . 1 . . . . . 107 ASP CB . 50212 1 483 . 1 . 1 107 107 ASP N N 15 121.51 0.033 . 1 . . . . . 107 ASP N . 50212 1 484 . 1 . 1 108 108 ILE H H 1 9.898 0.005 . 1 . . . . . 108 ILE H . 50212 1 485 . 1 . 1 108 108 ILE C C 13 176.69 0.024 . 1 . . . . . 108 ILE C . 50212 1 486 . 1 . 1 108 108 ILE CA C 13 61.13 0.048 . 1 . . . . . 108 ILE CA . 50212 1 487 . 1 . 1 108 108 ILE CB C 13 38.43 0.039 . 1 . . . . . 108 ILE CB . 50212 1 488 . 1 . 1 108 108 ILE N N 15 124.69 0.014 . 1 . . . . . 108 ILE N . 50212 1 489 . 1 . 1 109 109 GLY H H 1 8.01 0.005 . 1 . . . . . 109 GLY H . 50212 1 490 . 1 . 1 109 109 GLY C C 13 174.85 0.010 . 1 . . . . . 109 GLY C . 50212 1 491 . 1 . 1 109 109 GLY CA C 13 45.15 0.038 . 1 . . . . . 109 GLY CA . 50212 1 492 . 1 . 1 109 109 GLY N N 15 107.59 0.007 . 1 . . . . . 109 GLY N . 50212 1 493 . 1 . 1 110 110 ASP H H 1 8.045 0.005 . 1 . . . . . 110 ASP H . 50212 1 494 . 1 . 1 110 110 ASP C C 13 175.71 0.005 . 1 . . . . . 110 ASP C . 50212 1 495 . 1 . 1 110 110 ASP CA C 13 54.17 0.018 . 1 . . . . . 110 ASP CA . 50212 1 496 . 1 . 1 110 110 ASP CB C 13 43.05 0.095 . 1 . . . . . 110 ASP CB . 50212 1 497 . 1 . 1 110 110 ASP N N 15 118.25 0.016 . 1 . . . . . 110 ASP N . 50212 1 498 . 1 . 1 111 111 VAL H H 1 7.229 0.005 . 1 . . . . . 111 VAL H . 50212 1 499 . 1 . 1 111 111 VAL C C 13 173.05 0.005 . 1 . . . . . 111 VAL C . 50212 1 500 . 1 . 1 111 111 VAL CA C 13 59.29 0.010 . 1 . . . . . 111 VAL CA . 50212 1 501 . 1 . 1 111 111 VAL CB C 13 31.54 0.005 . 1 . . . . . 111 VAL CB . 50212 1 502 . 1 . 1 111 111 VAL N N 15 123.31 0.016 . 1 . . . . . 111 VAL N . 50212 1 503 . 1 . 1 112 112 PRO C C 13 178.43 0.012 . 1 . . . . . 112 PRO C . 50212 1 504 . 1 . 1 112 112 PRO CA C 13 62.72 0.036 . 1 . . . . . 112 PRO CA . 50212 1 505 . 1 . 1 112 112 PRO CB C 13 31.49 0.027 . 1 . . . . . 112 PRO CB . 50212 1 506 . 1 . 1 113 113 ALA H H 1 8.58 0.005 . 1 . . . . . 113 ALA H . 50212 1 507 . 1 . 1 113 113 ALA C C 13 178.85 0.009 . 1 . . . . . 113 ALA C . 50212 1 508 . 1 . 1 113 113 ALA CA C 13 55.14 0.053 . 1 . . . . . 113 ALA CA . 50212 1 509 . 1 . 1 113 113 ALA CB C 13 17.24 0.049 . 1 . . . . . 113 ALA CB . 50212 1 510 . 1 . 1 113 113 ALA N N 15 128.37 0.025 . 1 . . . . . 113 ALA N . 50212 1 511 . 1 . 1 114 114 PHE H H 1 7.053 0.005 . 1 . . . . . 114 PHE H . 50212 1 512 . 1 . 1 114 114 PHE C C 13 178.84 0.005 . 1 . . . . . 114 PHE C . 50212 1 513 . 1 . 1 114 114 PHE CA C 13 59.14 0.052 . 1 . . . . . 114 PHE CA . 50212 1 514 . 1 . 1 114 114 PHE CB C 13 36.94 0.075 . 1 . . . . . 114 PHE CB . 50212 1 515 . 1 . 1 114 114 PHE N N 15 110.59 0.005 . 1 . . . . . 114 PHE N . 50212 1 516 . 1 . 1 115 115 GLU H H 1 6.886 0.005 . 1 . . . . . 115 GLU H . 50212 1 517 . 1 . 1 115 115 GLU C C 13 179.03 0.015 . 1 . . . . . 115 GLU C . 50212 1 518 . 1 . 1 115 115 GLU CA C 13 57.69 0.112 . 1 . . . . . 115 GLU CA . 50212 1 519 . 1 . 1 115 115 GLU CB C 13 28.66 0.113 . 1 . . . . . 115 GLU CB . 50212 1 520 . 1 . 1 115 115 GLU N N 15 122.08 0.015 . 1 . . . . . 115 GLU N . 50212 1 521 . 1 . 1 116 116 LEU H H 1 7.046 0.005 . 1 . . . . . 116 LEU H . 50212 1 522 . 1 . 1 116 116 LEU C C 13 180.4 0.023 . 1 . . . . . 116 LEU C . 50212 1 523 . 1 . 1 116 116 LEU CA C 13 57.47 0.009 . 1 . . . . . 116 LEU CA . 50212 1 524 . 1 . 1 116 116 LEU CB C 13 38.84 0.051 . 1 . . . . . 116 LEU CB . 50212 1 525 . 1 . 1 116 116 LEU N N 15 119.18 0.005 . 1 . . . . . 116 LEU N . 50212 1 526 . 1 . 1 117 117 ASP H H 1 8.82 0.005 . 1 . . . . . 117 ASP H . 50212 1 527 . 1 . 1 117 117 ASP C C 13 179.27 0.040 . 1 . . . . . 117 ASP C . 50212 1 528 . 1 . 1 117 117 ASP CA C 13 56.93 0.026 . 1 . . . . . 117 ASP CA . 50212 1 529 . 1 . 1 117 117 ASP CB C 13 39.66 0.116 . 1 . . . . . 117 ASP CB . 50212 1 530 . 1 . 1 117 117 ASP N N 15 119.21 0.020 . 1 . . . . . 117 ASP N . 50212 1 531 . 1 . 1 118 118 ALA H H 1 7.468 0.005 . 1 . . . . . 118 ALA H . 50212 1 532 . 1 . 1 118 118 ALA C C 13 179 0.055 . 1 . . . . . 118 ALA C . 50212 1 533 . 1 . 1 118 118 ALA CA C 13 55.16 0.026 . 1 . . . . . 118 ALA CA . 50212 1 534 . 1 . 1 118 118 ALA CB C 13 17.5 0.041 . 1 . . . . . 118 ALA CB . 50212 1 535 . 1 . 1 118 118 ALA N N 15 123.47 0.026 . 1 . . . . . 118 ALA N . 50212 1 536 . 1 . 1 119 119 ILE H H 1 8.029 0.005 . 1 . . . . . 119 ILE H . 50212 1 537 . 1 . 1 119 119 ILE C C 13 176.95 0.005 . 1 . . . . . 119 ILE C . 50212 1 538 . 1 . 1 119 119 ILE CA C 13 65.82 0.008 . 1 . . . . . 119 ILE CA . 50212 1 539 . 1 . 1 119 119 ILE N N 15 118.7 0.028 . 1 . . . . . 119 ILE N . 50212 1 540 . 1 . 1 120 120 LYS C C 13 176.39 0.005 . 1 . . . . . 120 LYS C . 50212 1 541 . 1 . 1 120 120 LYS CA C 13 59.53 0.011 . 1 . . . . . 120 LYS CA . 50212 1 542 . 1 . 1 120 120 LYS CB C 13 31.86 0.005 . 1 . . . . . 120 LYS CB . 50212 1 543 . 1 . 1 121 121 HIS H H 1 8.272 0.005 . 1 . . . . . 121 HIS H . 50212 1 544 . 1 . 1 121 121 HIS C C 13 177.28 0.009 . 1 . . . . . 121 HIS C . 50212 1 545 . 1 . 1 121 121 HIS CA C 13 62.17 0.063 . 1 . . . . . 121 HIS CA . 50212 1 546 . 1 . 1 121 121 HIS CB C 13 31.84 0.025 . 1 . . . . . 121 HIS CB . 50212 1 547 . 1 . 1 121 121 HIS N N 15 118.46 0.005 . 1 . . . . . 121 HIS N . 50212 1 548 . 1 . 1 122 122 PHE H H 1 7.798 0.005 . 1 . . . . . 122 PHE H . 50212 1 549 . 1 . 1 122 122 PHE C C 13 176.23 0.027 . 1 . . . . . 122 PHE C . 50212 1 550 . 1 . 1 122 122 PHE CA C 13 61.6 0.098 . 1 . . . . . 122 PHE CA . 50212 1 551 . 1 . 1 122 122 PHE CB C 13 37.9 0.005 . 1 . . . . . 122 PHE CB . 50212 1 552 . 1 . 1 122 122 PHE N N 15 115.59 0.022 . 1 . . . . . 122 PHE N . 50212 1 553 . 1 . 1 123 123 PHE H H 1 7.571 0.005 . 1 . . . . . 123 PHE H . 50212 1 554 . 1 . 1 123 123 PHE C C 13 176.85 0.018 . 1 . . . . . 123 PHE C . 50212 1 555 . 1 . 1 123 123 PHE CA C 13 62.72 0.032 . 1 . . . . . 123 PHE CA . 50212 1 556 . 1 . 1 123 123 PHE CB C 13 38.63 0.058 . 1 . . . . . 123 PHE CB . 50212 1 557 . 1 . 1 123 123 PHE N N 15 116.4 0.041 . 1 . . . . . 123 PHE N . 50212 1 558 . 1 . 1 124 124 VAL H H 1 8.291 0.005 . 1 . . . . . 124 VAL H . 50212 1 559 . 1 . 1 124 124 VAL C C 13 177.06 0.040 . 1 . . . . . 124 VAL C . 50212 1 560 . 1 . 1 124 124 VAL CA C 13 64.63 0.095 . 1 . . . . . 124 VAL CA . 50212 1 561 . 1 . 1 124 124 VAL N N 15 115.7 0.026 . 1 . . . . . 124 VAL N . 50212 1 562 . 1 . 1 125 125 HIS H H 1 7.157 0.005 . 1 . . . . . 125 HIS H . 50212 1 563 . 1 . 1 125 125 HIS C C 13 177.75 0.022 . 1 . . . . . 125 HIS C . 50212 1 564 . 1 . 1 125 125 HIS CA C 13 56.2 0.035 . 1 . . . . . 125 HIS CA . 50212 1 565 . 1 . 1 125 125 HIS CB C 13 30.52 0.339 . 1 . . . . . 125 HIS CB . 50212 1 566 . 1 . 1 125 125 HIS N N 15 113.74 0.041 . 1 . . . . . 125 HIS N . 50212 1 567 . 1 . 1 126 126 TYR H H 1 8.78 0.006 . 1 . . . . . 126 TYR H . 50212 1 568 . 1 . 1 126 126 TYR C C 13 177.2 0.032 . 1 . . . . . 126 TYR C . 50212 1 569 . 1 . 1 126 126 TYR CA C 13 60.09 0.074 . 1 . . . . . 126 TYR CA . 50212 1 570 . 1 . 1 126 126 TYR CB C 13 34.17 0.028 . 1 . . . . . 126 TYR CB . 50212 1 571 . 1 . 1 126 126 TYR N N 15 121.34 0.005 . 1 . . . . . 126 TYR N . 50212 1 572 . 1 . 1 127 127 LYS H H 1 7.74 0.005 . 1 . . . . . 127 LYS H . 50212 1 573 . 1 . 1 127 127 LYS C C 13 177.18 0.021 . 1 . . . . . 127 LYS C . 50212 1 574 . 1 . 1 127 127 LYS CA C 13 54.94 0.037 . 1 . . . . . 127 LYS CA . 50212 1 575 . 1 . 1 127 127 LYS CB C 13 30.32 0.005 . 1 . . . . . 127 LYS CB . 50212 1 576 . 1 . 1 127 127 LYS N N 15 120.61 0.029 . 1 . . . . . 127 LYS N . 50212 1 577 . 1 . 1 128 128 ASP H H 1 7.538 0.005 . 1 . . . . . 128 ASP H . 50212 1 578 . 1 . 1 128 128 ASP C C 13 176.93 0.017 . 1 . . . . . 128 ASP C . 50212 1 579 . 1 . 1 128 128 ASP CA C 13 56.66 0.017 . 1 . . . . . 128 ASP CA . 50212 1 580 . 1 . 1 128 128 ASP CB C 13 40.23 0.086 . 1 . . . . . 128 ASP CB . 50212 1 581 . 1 . 1 128 128 ASP N N 15 119.31 0.018 . 1 . . . . . 128 ASP N . 50212 1 582 . 1 . 1 129 129 LEU H H 1 5.981 0.006 . 1 . . . . . 129 LEU H . 50212 1 583 . 1 . 1 129 129 LEU C C 13 175.06 0.010 . 1 . . . . . 129 LEU C . 50212 1 584 . 1 . 1 129 129 LEU CA C 13 53.25 0.041 . 1 . . . . . 129 LEU CA . 50212 1 585 . 1 . 1 129 129 LEU CB C 13 40.43 0.087 . 1 . . . . . 129 LEU CB . 50212 1 586 . 1 . 1 129 129 LEU N N 15 113.07 0.014 . 1 . . . . . 129 LEU N . 50212 1 587 . 1 . 1 130 130 GLU H H 1 7.21 0.005 . 1 . . . . . 130 GLU H . 50212 1 588 . 1 . 1 130 130 GLU C C 13 173.56 0.005 . 1 . . . . . 130 GLU C . 50212 1 589 . 1 . 1 130 130 GLU CA C 13 53.35 0.005 . 1 . . . . . 130 GLU CA . 50212 1 590 . 1 . 1 130 130 GLU CB C 13 29.29 0.005 . 1 . . . . . 130 GLU CB . 50212 1 591 . 1 . 1 130 130 GLU N N 15 120.94 0.005 . 1 . . . . . 130 GLU N . 50212 1 592 . 1 . 1 131 131 PRO C C 13 178.19 0.005 . 1 . . . . . 131 PRO C . 50212 1 593 . 1 . 1 131 131 PRO CA C 13 63.02 0.028 . 1 . . . . . 131 PRO CA . 50212 1 594 . 1 . 1 132 132 GLY H H 1 8.457 0.005 . 1 . . . . . 132 GLY H . 50212 1 595 . 1 . 1 132 132 GLY C C 13 173.6 0.010 . 1 . . . . . 132 GLY C . 50212 1 596 . 1 . 1 132 132 GLY CA C 13 45.25 0.030 . 1 . . . . . 132 GLY CA . 50212 1 597 . 1 . 1 132 132 GLY N N 15 110.68 0.018 . 1 . . . . . 132 GLY N . 50212 1 598 . 1 . 1 133 133 LYS H H 1 7.227 0.005 . 1 . . . . . 133 LYS H . 50212 1 599 . 1 . 1 133 133 LYS C C 13 175.88 0.012 . 1 . . . . . 133 LYS C . 50212 1 600 . 1 . 1 133 133 LYS CA C 13 54.06 0.028 . 1 . . . . . 133 LYS CA . 50212 1 601 . 1 . 1 133 133 LYS CB C 13 31.55 0.031 . 1 . . . . . 133 LYS CB . 50212 1 602 . 1 . 1 133 133 LYS N N 15 119.02 0.016 . 1 . . . . . 133 LYS N . 50212 1 603 . 1 . 1 134 134 PHE H H 1 8.121 0.005 . 1 . . . . . 134 PHE H . 50212 1 604 . 1 . 1 134 134 PHE C C 13 172.78 0.013 . 1 . . . . . 134 PHE C . 50212 1 605 . 1 . 1 134 134 PHE CA C 13 56.77 0.017 . 1 . . . . . 134 PHE CA . 50212 1 606 . 1 . 1 134 134 PHE CB C 13 39.36 0.059 . 1 . . . . . 134 PHE CB . 50212 1 607 . 1 . 1 134 134 PHE N N 15 119.33 0.025 . 1 . . . . . 134 PHE N . 50212 1 608 . 1 . 1 135 135 VAL H H 1 8.174 0.005 . 1 . . . . . 135 VAL H . 50212 1 609 . 1 . 1 135 135 VAL C C 13 175.87 0.006 . 1 . . . . . 135 VAL C . 50212 1 610 . 1 . 1 135 135 VAL CA C 13 62.12 0.028 . 1 . . . . . 135 VAL CA . 50212 1 611 . 1 . 1 135 135 VAL CB C 13 32.97 0.069 . 1 . . . . . 135 VAL CB . 50212 1 612 . 1 . 1 135 135 VAL N N 15 119.7 0.158 . 1 . . . . . 135 VAL N . 50212 1 613 . 1 . 1 136 136 LYS H H 1 8.809 0.005 . 1 . . . . . 136 LYS H . 50212 1 614 . 1 . 1 136 136 LYS C C 13 175.63 0.035 . 1 . . . . . 136 LYS C . 50212 1 615 . 1 . 1 136 136 LYS CA C 13 55.97 0.028 . 1 . . . . . 136 LYS CA . 50212 1 616 . 1 . 1 136 136 LYS CB C 13 33.31 0.005 . 1 . . . . . 136 LYS CB . 50212 1 617 . 1 . 1 136 136 LYS N N 15 126.77 0.005 . 1 . . . . . 136 LYS N . 50212 1 618 . 1 . 1 137 137 ALA H H 1 7.585 0.005 . 1 . . . . . 137 ALA H . 50212 1 619 . 1 . 1 137 137 ALA C C 13 175.1 0.005 . 1 . . . . . 137 ALA C . 50212 1 620 . 1 . 1 137 137 ALA CA C 13 51.61 0.010 . 1 . . . . . 137 ALA CA . 50212 1 621 . 1 . 1 137 137 ALA CB C 13 20.72 0.035 . 1 . . . . . 137 ALA CB . 50212 1 622 . 1 . 1 137 137 ALA N N 15 121.35 0.049 . 1 . . . . . 137 ALA N . 50212 1 623 . 1 . 1 138 138 ALA H H 1 7.96 0.005 . 1 . . . . . 138 ALA H . 50212 1 624 . 1 . 1 138 138 ALA C C 13 174.61 0.007 . 1 . . . . . 138 ALA C . 50212 1 625 . 1 . 1 138 138 ALA CA C 13 51.38 0.066 . 1 . . . . . 138 ALA CA . 50212 1 626 . 1 . 1 138 138 ALA CB C 13 20.02 0.057 . 1 . . . . . 138 ALA CB . 50212 1 627 . 1 . 1 138 138 ALA N N 15 122.85 0.005 . 1 . . . . . 138 ALA N . 50212 1 628 . 1 . 1 139 139 ASP H H 1 8.083 0.005 . 1 . . . . . 139 ASP H . 50212 1 629 . 1 . 1 139 139 ASP C C 13 173.47 0.043 . 1 . . . . . 139 ASP C . 50212 1 630 . 1 . 1 139 139 ASP CA C 13 53.08 0.041 . 1 . . . . . 139 ASP CA . 50212 1 631 . 1 . 1 139 139 ASP CB C 13 44.66 0.017 . 1 . . . . . 139 ASP CB . 50212 1 632 . 1 . 1 139 139 ASP N N 15 121.69 0.012 . 1 . . . . . 139 ASP N . 50212 1 633 . 1 . 1 140 140 TRP H H 1 8.428 0.005 . 1 . . . . . 140 TRP H . 50212 1 634 . 1 . 1 140 140 TRP C C 13 176.87 0.037 . 1 . . . . . 140 TRP C . 50212 1 635 . 1 . 1 140 140 TRP CA C 13 56.35 0.046 . 1 . . . . . 140 TRP CA . 50212 1 636 . 1 . 1 140 140 TRP CB C 13 31.08 0.055 . 1 . . . . . 140 TRP CB . 50212 1 637 . 1 . 1 140 140 TRP N N 15 119.52 0.005 . 1 . . . . . 140 TRP N . 50212 1 638 . 1 . 1 141 141 VAL H H 1 9.578 0.005 . 1 . . . . . 141 VAL H . 50212 1 639 . 1 . 1 141 141 VAL C C 13 174.91 0.006 . 1 . . . . . 141 VAL C . 50212 1 640 . 1 . 1 141 141 VAL CA C 13 59.26 0.042 . 1 . . . . . 141 VAL CA . 50212 1 641 . 1 . 1 141 141 VAL CB C 13 33.87 0.045 . 1 . . . . . 141 VAL CB . 50212 1 642 . 1 . 1 141 141 VAL N N 15 116.99 0.014 . 1 . . . . . 141 VAL N . 50212 1 643 . 1 . 1 142 142 ASP H H 1 7.804 0.005 . 1 . . . . . 142 ASP H . 50212 1 644 . 1 . 1 142 142 ASP C C 13 175.72 0.023 . 1 . . . . . 142 ASP C . 50212 1 645 . 1 . 1 142 142 ASP CA C 13 53.08 0.032 . 1 . . . . . 142 ASP CA . 50212 1 646 . 1 . 1 142 142 ASP CB C 13 42.02 0.060 . 1 . . . . . 142 ASP CB . 50212 1 647 . 1 . 1 142 142 ASP N N 15 118.79 0.005 . 1 . . . . . 142 ASP N . 50212 1 648 . 1 . 1 143 143 ARG H H 1 9.601 0.006 . 1 . . . . . 143 ARG H . 50212 1 649 . 1 . 1 143 143 ARG C C 13 177.68 0.015 . 1 . . . . . 143 ARG C . 50212 1 650 . 1 . 1 143 143 ARG CA C 13 59.79 0.026 . 1 . . . . . 143 ARG CA . 50212 1 651 . 1 . 1 143 143 ARG CB C 13 28.56 0.005 . 1 . . . . . 143 ARG CB . 50212 1 652 . 1 . 1 143 143 ARG N N 15 120.66 0.024 . 1 . . . . . 143 ARG N . 50212 1 653 . 1 . 1 144 144 ALA H H 1 8.389 0.005 . 1 . . . . . 144 ALA H . 50212 1 654 . 1 . 1 144 144 ALA C C 13 181.64 0.005 . 1 . . . . . 144 ALA C . 50212 1 655 . 1 . 1 144 144 ALA CA C 13 55.07 0.010 . 1 . . . . . 144 ALA CA . 50212 1 656 . 1 . 1 144 144 ALA CB C 13 16.83 0.005 . 1 . . . . . 144 ALA CB . 50212 1 657 . 1 . 1 144 144 ALA N N 15 121.87 0.016 . 1 . . . . . 144 ALA N . 50212 1 658 . 1 . 1 145 145 GLU H H 1 7.776 0.005 . 1 . . . . . 145 GLU H . 50212 1 659 . 1 . 1 145 145 GLU C C 13 179.47 0.010 . 1 . . . . . 145 GLU C . 50212 1 660 . 1 . 1 145 145 GLU CA C 13 58.75 0.077 . 1 . . . . . 145 GLU CA . 50212 1 661 . 1 . 1 145 145 GLU CB C 13 28.26 0.005 . 1 . . . . . 145 GLU CB . 50212 1 662 . 1 . 1 145 145 GLU N N 15 119.74 0.028 . 1 . . . . . 145 GLU N . 50212 1 663 . 1 . 1 146 146 ALA H H 1 8.163 0.005 . 1 . . . . . 146 ALA H . 50212 1 664 . 1 . 1 146 146 ALA C C 13 179.21 0.037 . 1 . . . . . 146 ALA C . 50212 1 665 . 1 . 1 146 146 ALA CA C 13 54.29 0.044 . 1 . . . . . 146 ALA CA . 50212 1 666 . 1 . 1 146 146 ALA CB C 13 18.61 0.005 . 1 . . . . . 146 ALA CB . 50212 1 667 . 1 . 1 146 146 ALA N N 15 123.53 0.071 . 1 . . . . . 146 ALA N . 50212 1 668 . 1 . 1 147 147 GLU H H 1 9.232 0.005 . 1 . . . . . 147 GLU H . 50212 1 669 . 1 . 1 147 147 GLU C C 13 179.16 0.017 . 1 . . . . . 147 GLU C . 50212 1 670 . 1 . 1 147 147 GLU CA C 13 59.71 0.052 . 1 . . . . . 147 GLU CA . 50212 1 671 . 1 . 1 147 147 GLU CB C 13 28.79 0.005 . 1 . . . . . 147 GLU CB . 50212 1 672 . 1 . 1 147 147 GLU N N 15 116.85 0.005 . 1 . . . . . 147 GLU N . 50212 1 673 . 1 . 1 148 148 ALA H H 1 7.548 0.005 . 1 . . . . . 148 ALA H . 50212 1 674 . 1 . 1 148 148 ALA C C 13 180.42 0.006 . 1 . . . . . 148 ALA C . 50212 1 675 . 1 . 1 148 148 ALA CA C 13 54.61 0.039 . 1 . . . . . 148 ALA CA . 50212 1 676 . 1 . 1 148 148 ALA CB C 13 17.03 0.074 . 1 . . . . . 148 ALA CB . 50212 1 677 . 1 . 1 148 148 ALA N N 15 120.9 0.037 . 1 . . . . . 148 ALA N . 50212 1 678 . 1 . 1 149 149 GLU H H 1 7.727 0.005 . 1 . . . . . 149 GLU H . 50212 1 679 . 1 . 1 149 149 GLU C C 13 179.81 0.037 . 1 . . . . . 149 GLU C . 50212 1 680 . 1 . 1 149 149 GLU CA C 13 57.97 0.049 . 1 . . . . . 149 GLU CA . 50212 1 681 . 1 . 1 149 149 GLU CB C 13 28.02 0.071 . 1 . . . . . 149 GLU CB . 50212 1 682 . 1 . 1 149 149 GLU N N 15 120.21 0.009 . 1 . . . . . 149 GLU N . 50212 1 683 . 1 . 1 150 150 VAL H H 1 8.812 0.005 . 1 . . . . . 150 VAL H . 50212 1 684 . 1 . 1 150 150 VAL C C 13 178.33 0.016 . 1 . . . . . 150 VAL C . 50212 1 685 . 1 . 1 150 150 VAL CA C 13 67.09 0.044 . 1 . . . . . 150 VAL CA . 50212 1 686 . 1 . 1 150 150 VAL CB C 13 30.24 0.063 . 1 . . . . . 150 VAL CB . 50212 1 687 . 1 . 1 150 150 VAL N N 15 123.28 0.008 . 1 . . . . . 150 VAL N . 50212 1 688 . 1 . 1 151 151 GLN H H 1 8.365 0.005 . 1 . . . . . 151 GLN H . 50212 1 689 . 1 . 1 151 151 GLN C C 13 179.13 0.018 . 1 . . . . . 151 GLN C . 50212 1 690 . 1 . 1 151 151 GLN CA C 13 59.21 0.051 . 1 . . . . . 151 GLN CA . 50212 1 691 . 1 . 1 151 151 GLN CB C 13 27.1 0.027 . 1 . . . . . 151 GLN CB . 50212 1 692 . 1 . 1 151 151 GLN N N 15 118.97 0.014 . 1 . . . . . 151 GLN N . 50212 1 693 . 1 . 1 152 152 ARG H H 1 7.976 0.005 . 1 . . . . . 152 ARG H . 50212 1 694 . 1 . 1 152 152 ARG C C 13 179.49 0.009 . 1 . . . . . 152 ARG C . 50212 1 695 . 1 . 1 152 152 ARG CA C 13 59.43 0.085 . 1 . . . . . 152 ARG CA . 50212 1 696 . 1 . 1 152 152 ARG CB C 13 29.92 0.005 . 1 . . . . . 152 ARG CB . 50212 1 697 . 1 . 1 152 152 ARG N N 15 118.91 0.051 . 1 . . . . . 152 ARG N . 50212 1 698 . 1 . 1 153 153 SER H H 1 8.174 0.005 . 1 . . . . . 153 SER H . 50212 1 699 . 1 . 1 153 153 SER C C 13 177.83 0.005 . 1 . . . . . 153 SER C . 50212 1 700 . 1 . 1 153 153 SER CA C 13 61.59 0.085 . 1 . . . . . 153 SER CA . 50212 1 701 . 1 . 1 153 153 SER N N 15 117.58 0.006 . 1 . . . . . 153 SER N . 50212 1 702 . 1 . 1 154 154 VAL H H 1 8.755 0.005 . 1 . . . . . 154 VAL H . 50212 1 703 . 1 . 1 154 154 VAL C C 13 178.76 0.009 . 1 . . . . . 154 VAL C . 50212 1 704 . 1 . 1 154 154 VAL CA C 13 65.79 0.052 . 1 . . . . . 154 VAL CA . 50212 1 705 . 1 . 1 154 154 VAL CB C 13 31.05 0.056 . 1 . . . . . 154 VAL CB . 50212 1 706 . 1 . 1 154 154 VAL N N 15 130.05 0.005 . 1 . . . . . 154 VAL N . 50212 1 707 . 1 . 1 155 155 GLU H H 1 7.896 0.005 . 1 . . . . . 155 GLU H . 50212 1 708 . 1 . 1 155 155 GLU C C 13 180.12 0.032 . 1 . . . . . 155 GLU C . 50212 1 709 . 1 . 1 155 155 GLU CA C 13 59.22 0.040 . 1 . . . . . 155 GLU CA . 50212 1 710 . 1 . 1 155 155 GLU CB C 13 28.01 0.041 . 1 . . . . . 155 GLU CB . 50212 1 711 . 1 . 1 155 155 GLU N N 15 120.5 0.017 . 1 . . . . . 155 GLU N . 50212 1 712 . 1 . 1 156 156 ARG H H 1 8.215 0.005 . 1 . . . . . 156 ARG H . 50212 1 713 . 1 . 1 156 156 ARG C C 13 178.75 0.039 . 1 . . . . . 156 ARG C . 50212 1 714 . 1 . 1 156 156 ARG CA C 13 59.61 0.039 . 1 . . . . . 156 ARG CA . 50212 1 715 . 1 . 1 156 156 ARG CB C 13 30.05 0.027 . 1 . . . . . 156 ARG CB . 50212 1 716 . 1 . 1 156 156 ARG N N 15 118.93 0.008 . 1 . . . . . 156 ARG N . 50212 1 717 . 1 . 1 157 157 PHE H H 1 7.473 0.005 . 1 . . . . . 157 PHE H . 50212 1 718 . 1 . 1 157 157 PHE C C 13 177.58 0.011 . 1 . . . . . 157 PHE C . 50212 1 719 . 1 . 1 157 157 PHE CA C 13 61.09 0.043 . 1 . . . . . 157 PHE CA . 50212 1 720 . 1 . 1 157 157 PHE CB C 13 38.6 0.037 . 1 . . . . . 157 PHE CB . 50212 1 721 . 1 . 1 157 157 PHE N N 15 119.92 0.021 . 1 . . . . . 157 PHE N . 50212 1 722 . 1 . 1 158 158 LYS H H 1 8.093 0.005 . 1 . . . . . 158 LYS H . 50212 1 723 . 1 . 1 158 158 LYS C C 13 177.76 0.008 . 1 . . . . . 158 LYS C . 50212 1 724 . 1 . 1 158 158 LYS CA C 13 57.96 0.026 . 1 . . . . . 158 LYS CA . 50212 1 725 . 1 . 1 158 158 LYS CB C 13 31.71 0.005 . 1 . . . . . 158 LYS CB . 50212 1 726 . 1 . 1 158 158 LYS N N 15 118.84 0.008 . 1 . . . . . 158 LYS N . 50212 1 727 . 1 . 1 159 159 ALA H H 1 7.587 0.005 . 1 . . . . . 159 ALA H . 50212 1 728 . 1 . 1 159 159 ALA C C 13 178.59 0.012 . 1 . . . . . 159 ALA C . 50212 1 729 . 1 . 1 159 159 ALA CA C 13 53.04 0.036 . 1 . . . . . 159 ALA CA . 50212 1 730 . 1 . 1 159 159 ALA CB C 13 17.87 0.033 . 1 . . . . . 159 ALA CB . 50212 1 731 . 1 . 1 159 159 ALA N N 15 121.09 0.017 . 1 . . . . . 159 ALA N . 50212 1 732 . 1 . 1 160 160 GLY H H 1 7.482 0.005 . 1 . . . . . 160 GLY H . 50212 1 733 . 1 . 1 160 160 GLY C C 13 173.99 0.025 . 1 . . . . . 160 GLY C . 50212 1 734 . 1 . 1 160 160 GLY CA C 13 44.82 0.014 . 1 . . . . . 160 GLY CA . 50212 1 735 . 1 . 1 160 160 GLY N N 15 105.8 0.005 . 1 . . . . . 160 GLY N . 50212 1 736 . 1 . 1 161 161 THR H H 1 7.515 0.005 . 1 . . . . . 161 THR H . 50212 1 737 . 1 . 1 161 161 THR C C 13 173.55 0.007 . 1 . . . . . 161 THR C . 50212 1 738 . 1 . 1 161 161 THR CA C 13 61.28 0.023 . 1 . . . . . 161 THR CA . 50212 1 739 . 1 . 1 161 161 THR CB C 13 69.38 0.007 . 1 . . . . . 161 THR CB . 50212 1 740 . 1 . 1 161 161 THR N N 15 113.52 0.005 . 1 . . . . . 161 THR N . 50212 1 741 . 1 . 1 162 162 HIS H H 1 7.746 0.005 . 1 . . . . . 162 HIS H . 50212 1 742 . 1 . 1 162 162 HIS C C 13 178.87 0.005 . 1 . . . . . 162 HIS C . 50212 1 743 . 1 . 1 162 162 HIS CA C 13 56.64 0.013 . 1 . . . . . 162 HIS CA . 50212 1 744 . 1 . 1 162 162 HIS CB C 13 29.56 0.005 . 1 . . . . . 162 HIS CB . 50212 1 745 . 1 . 1 162 162 HIS N N 15 126.04 0.036 . 1 . . . . . 162 HIS N . 50212 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 50212 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name . _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 700 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type IzSz _Heteronucl_NOE_list.NOE_ref_val 0 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details 'Exact field strength: 700.13328967' _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 10 '15N-(1H) NOE' . . . 50212 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 2 $software_2 . . 50212 1 5 $software_5 . . 50212 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 2 2 GLN N N 15 . 1 1 2 2 GLN H H 1 0.621 0.008 . . . . . . . . . . 50212 1 2 . 1 1 5 5 VAL N N 15 . 1 1 5 5 VAL H H 1 0.903 0.014 . . . . . . . . . . 50212 1 3 . 1 1 6 6 THR N N 15 . 1 1 6 6 THR H H 1 0.905 0.015 . . . . . . . . . . 50212 1 4 . 1 1 7 7 ILE N N 15 . 1 1 7 7 ILE H H 1 1.000 0.013 . . . . . . . . . . 50212 1 5 . 1 1 8 8 GLU N N 15 . 1 1 8 8 GLU H H 1 0.889 0.023 . . . . . . . . . . 50212 1 6 . 1 1 9 9 ILE N N 15 . 1 1 9 9 ILE H H 1 0.909 0.027 . . . . . . . . . . 50212 1 7 . 1 1 11 11 LYS N N 15 . 1 1 11 11 LYS H H 1 0.879 0.011 . . . . . . . . . . 50212 1 8 . 1 1 12 12 GLY N N 15 . 1 1 12 12 GLY H H 1 0.881 0.011 . . . . . . . . . . 50212 1 9 . 1 1 13 13 GLN N N 15 . 1 1 13 13 GLN H H 1 0.977 0.016 . . . . . . . . . . 50212 1 10 . 1 1 14 14 ARG N N 15 . 1 1 14 14 ARG H H 1 0.667 0.019 . . . . . . . . . . 50212 1 11 . 1 1 15 15 ASN N N 15 . 1 1 15 15 ASN H H 1 0.718 0.018 . . . . . . . . . . 50212 1 12 . 1 1 16 16 LYS N N 15 . 1 1 16 16 LYS H H 1 1.002 0.013 . . . . . . . . . . 50212 1 13 . 1 1 17 17 TYR N N 15 . 1 1 17 17 TYR H H 1 0.851 0.010 . . . . . . . . . . 50212 1 14 . 1 1 18 18 GLU N N 15 . 1 1 18 18 GLU H H 1 0.890 0.011 . . . . . . . . . . 50212 1 15 . 1 1 19 19 VAL N N 15 . 1 1 19 19 VAL H H 1 0.841 0.012 . . . . . . . . . . 50212 1 16 . 1 1 20 20 ASP N N 15 . 1 1 20 20 ASP H H 1 0.856 0.008 . . . . . . . . . . 50212 1 17 . 1 1 21 21 HIS N N 15 . 1 1 21 21 HIS H H 1 0.685 0.016 . . . . . . . . . . 50212 1 18 . 1 1 22 22 GLU N N 15 . 1 1 22 22 GLU H H 1 0.548 0.012 . . . . . . . . . . 50212 1 19 . 1 1 23 23 THR N N 15 . 1 1 23 23 THR H H 1 0.563 0.022 . . . . . . . . . . 50212 1 20 . 1 1 24 24 GLY N N 15 . 1 1 24 24 GLY H H 1 0.758 0.016 . . . . . . . . . . 50212 1 21 . 1 1 25 25 ARG N N 15 . 1 1 25 25 ARG H H 1 0.722 0.009 . . . . . . . . . . 50212 1 22 . 1 1 26 26 VAL N N 15 . 1 1 26 26 VAL H H 1 0.775 0.007 . . . . . . . . . . 50212 1 23 . 1 1 27 27 ARG N N 15 . 1 1 27 27 ARG H H 1 0.968 0.013 . . . . . . . . . . 50212 1 24 . 1 1 28 28 LEU N N 15 . 1 1 28 28 LEU H H 1 0.893 0.009 . . . . . . . . . . 50212 1 25 . 1 1 29 29 ASP N N 15 . 1 1 29 29 ASP H H 1 0.910 0.014 . . . . . . . . . . 50212 1 26 . 1 1 30 30 ARG N N 15 . 1 1 30 30 ARG H H 1 0.913 0.015 . . . . . . . . . . 50212 1 27 . 1 1 31 31 TYR N N 15 . 1 1 31 31 TYR H H 1 0.931 0.040 . . . . . . . . . . 50212 1 28 . 1 1 32 32 LEU N N 15 . 1 1 32 32 LEU H H 1 0.926 0.011 . . . . . . . . . . 50212 1 29 . 1 1 33 33 TYR N N 15 . 1 1 33 33 TYR H H 1 0.895 0.031 . . . . . . . . . . 50212 1 30 . 1 1 36 36 MET N N 15 . 1 1 36 36 MET H H 1 0.839 0.008 . . . . . . . . . . 50212 1 31 . 1 1 37 37 ALA N N 15 . 1 1 37 37 ALA H H 1 0.951 0.009 . . . . . . . . . . 50212 1 32 . 1 1 38 38 TYR N N 15 . 1 1 38 38 TYR H H 1 0.983 0.011 . . . . . . . . . . 50212 1 33 . 1 1 40 40 THR N N 15 . 1 1 40 40 THR H H 1 0.878 0.012 . . . . . . . . . . 50212 1 34 . 1 1 41 41 ASP N N 15 . 1 1 41 41 ASP H H 1 0.921 0.011 . . . . . . . . . . 50212 1 35 . 1 1 42 42 TYR N N 15 . 1 1 42 42 TYR H H 1 0.873 0.014 . . . . . . . . . . 50212 1 36 . 1 1 43 43 GLY N N 15 . 1 1 43 43 GLY H H 1 0.755 0.018 . . . . . . . . . . 50212 1 37 . 1 1 44 44 PHE N N 15 . 1 1 44 44 PHE H H 1 0.883 0.020 . . . . . . . . . . 50212 1 38 . 1 1 46 46 GLU N N 15 . 1 1 46 46 GLU H H 1 0.895 0.010 . . . . . . . . . . 50212 1 39 . 1 1 47 47 ASP N N 15 . 1 1 47 47 ASP H H 1 0.844 0.010 . . . . . . . . . . 50212 1 40 . 1 1 48 48 THR N N 15 . 1 1 48 48 THR H H 1 0.851 0.015 . . . . . . . . . . 50212 1 41 . 1 1 49 49 LEU N N 15 . 1 1 49 49 LEU H H 1 0.905 0.010 . . . . . . . . . . 50212 1 42 . 1 1 50 50 GLY N N 15 . 1 1 50 50 GLY H H 1 0.869 0.013 . . . . . . . . . . 50212 1 43 . 1 1 51 51 ASP N N 15 . 1 1 51 51 ASP H H 1 0.711 0.015 . . . . . . . . . . 50212 1 44 . 1 1 52 52 ASP N N 15 . 1 1 52 52 ASP H H 1 0.934 0.029 . . . . . . . . . . 50212 1 45 . 1 1 53 53 GLY N N 15 . 1 1 53 53 GLY H H 1 0.802 0.015 . . . . . . . . . . 50212 1 46 . 1 1 54 54 ASP N N 15 . 1 1 54 54 ASP H H 1 0.732 0.013 . . . . . . . . . . 50212 1 47 . 1 1 58 58 ALA N N 15 . 1 1 58 58 ALA H H 1 0.931 0.016 . . . . . . . . . . 50212 1 48 . 1 1 59 59 LEU N N 15 . 1 1 59 59 LEU H H 1 0.927 0.054 . . . . . . . . . . 50212 1 49 . 1 1 60 60 VAL N N 15 . 1 1 60 60 VAL H H 1 0.893 0.012 . . . . . . . . . . 50212 1 50 . 1 1 61 61 LEU N N 15 . 1 1 61 61 LEU H H 1 1.049 0.012 . . . . . . . . . . 50212 1 51 . 1 1 62 62 LEU N N 15 . 1 1 62 62 LEU H H 1 0.844 0.008 . . . . . . . . . . 50212 1 52 . 1 1 64 64 GLN N N 15 . 1 1 64 64 GLN H H 1 0.842 0.011 . . . . . . . . . . 50212 1 53 . 1 1 66 66 VAL N N 15 . 1 1 66 66 VAL H H 1 0.968 0.011 . . . . . . . . . . 50212 1 54 . 1 1 67 67 PHE N N 15 . 1 1 67 67 PHE H H 1 0.741 0.008 . . . . . . . . . . 50212 1 55 . 1 1 69 69 GLY N N 15 . 1 1 69 69 GLY H H 1 0.934 0.014 . . . . . . . . . . 50212 1 56 . 1 1 70 70 VAL N N 15 . 1 1 70 70 VAL H H 1 1.088 0.017 . . . . . . . . . . 50212 1 57 . 1 1 71 71 LEU N N 15 . 1 1 71 71 LEU H H 1 1.004 0.012 . . . . . . . . . . 50212 1 58 . 1 1 72 72 VAL N N 15 . 1 1 72 72 VAL H H 1 0.856 0.012 . . . . . . . . . . 50212 1 59 . 1 1 73 73 ALA N N 15 . 1 1 73 73 ALA H H 1 0.802 0.008 . . . . . . . . . . 50212 1 60 . 1 1 74 74 ALA N N 15 . 1 1 74 74 ALA H H 1 0.858 0.013 . . . . . . . . . . 50212 1 61 . 1 1 75 75 ARG N N 15 . 1 1 75 75 ARG H H 1 0.993 0.015 . . . . . . . . . . 50212 1 62 . 1 1 77 77 VAL N N 15 . 1 1 77 77 VAL H H 1 1.019 0.026 . . . . . . . . . . 50212 1 63 . 1 1 78 78 GLY N N 15 . 1 1 78 78 GLY H H 1 1.078 0.034 . . . . . . . . . . 50212 1 64 . 1 1 79 79 MET N N 15 . 1 1 79 79 MET H H 1 0.911 0.012 . . . . . . . . . . 50212 1 65 . 1 1 80 80 PHE N N 15 . 1 1 80 80 PHE H H 1 0.924 0.015 . . . . . . . . . . 50212 1 66 . 1 1 81 81 ARG N N 15 . 1 1 81 81 ARG H H 1 0.962 0.015 . . . . . . . . . . 50212 1 67 . 1 1 82 82 MET N N 15 . 1 1 82 82 MET H H 1 0.676 0.097 . . . . . . . . . . 50212 1 68 . 1 1 83 83 VAL N N 15 . 1 1 83 83 VAL H H 1 0.825 0.011 . . . . . . . . . . 50212 1 69 . 1 1 84 84 ASP N N 15 . 1 1 84 84 ASP H H 1 0.813 0.011 . . . . . . . . . . 50212 1 70 . 1 1 86 86 HIS N N 15 . 1 1 86 86 HIS H H 1 0.782 0.019 . . . . . . . . . . 50212 1 71 . 1 1 87 87 GLY N N 15 . 1 1 87 87 GLY H H 1 0.656 0.012 . . . . . . . . . . 50212 1 72 . 1 1 88 88 GLY N N 15 . 1 1 88 88 GLY H H 1 0.595 0.008 . . . . . . . . . . 50212 1 73 . 1 1 89 89 ASP N N 15 . 1 1 89 89 ASP H H 1 0.767 0.013 . . . . . . . . . . 50212 1 74 . 1 1 90 90 ASP N N 15 . 1 1 90 90 ASP H H 1 0.702 0.019 . . . . . . . . . . 50212 1 75 . 1 1 91 91 LYS N N 15 . 1 1 91 91 LYS H H 1 0.804 0.011 . . . . . . . . . . 50212 1 76 . 1 1 92 92 VAL N N 15 . 1 1 92 92 VAL H H 1 0.976 0.014 . . . . . . . . . . 50212 1 77 . 1 1 93 93 LEU N N 15 . 1 1 93 93 LEU H H 1 1.046 0.014 . . . . . . . . . . 50212 1 78 . 1 1 94 94 CYS N N 15 . 1 1 94 94 CYS H H 1 0.953 0.017 . . . . . . . . . . 50212 1 79 . 1 1 95 95 VAL N N 15 . 1 1 95 95 VAL H H 1 1.010 0.015 . . . . . . . . . . 50212 1 80 . 1 1 97 97 ALA N N 15 . 1 1 97 97 ALA H H 1 0.964 0.009 . . . . . . . . . . 50212 1 81 . 1 1 99 99 ASP N N 15 . 1 1 99 99 ASP H H 1 0.729 0.008 . . . . . . . . . . 50212 1 82 . 1 1 101 101 ARG N N 15 . 1 1 101 101 ARG H H 1 0.870 0.014 . . . . . . . . . . 50212 1 83 . 1 1 102 102 TRP N N 15 . 1 1 102 102 TRP H H 1 0.951 0.022 . . . . . . . . . . 50212 1 84 . 1 1 103 103 ASP N N 15 . 1 1 103 103 ASP H H 1 0.971 0.016 . . . . . . . . . . 50212 1 85 . 1 1 104 104 HIS N N 15 . 1 1 104 104 HIS H H 1 1.024 0.036 . . . . . . . . . . 50212 1 86 . 1 1 105 105 VAL N N 15 . 1 1 105 105 VAL H H 1 0.976 0.014 . . . . . . . . . . 50212 1 87 . 1 1 106 106 GLN N N 15 . 1 1 106 106 GLN H H 1 0.808 0.019 . . . . . . . . . . 50212 1 88 . 1 1 107 107 ASP N N 15 . 1 1 107 107 ASP H H 1 0.871 0.020 . . . . . . . . . . 50212 1 89 . 1 1 108 108 ILE N N 15 . 1 1 108 108 ILE H H 1 0.958 0.013 . . . . . . . . . . 50212 1 90 . 1 1 109 109 GLY N N 15 . 1 1 109 109 GLY H H 1 0.899 0.012 . . . . . . . . . . 50212 1 91 . 1 1 110 110 ASP N N 15 . 1 1 110 110 ASP H H 1 0.917 0.015 . . . . . . . . . . 50212 1 92 . 1 1 111 111 VAL N N 15 . 1 1 111 111 VAL H H 1 1.009 0.012 . . . . . . . . . . 50212 1 93 . 1 1 113 113 ALA N N 15 . 1 1 113 113 ALA H H 1 0.824 0.011 . . . . . . . . . . 50212 1 94 . 1 1 114 114 PHE N N 15 . 1 1 114 114 PHE H H 1 0.815 0.014 . . . . . . . . . . 50212 1 95 . 1 1 115 115 GLU N N 15 . 1 1 115 115 GLU H H 1 0.850 0.019 . . . . . . . . . . 50212 1 96 . 1 1 116 116 LEU N N 15 . 1 1 116 116 LEU H H 1 0.917 0.020 . . . . . . . . . . 50212 1 97 . 1 1 118 118 ALA N N 15 . 1 1 118 118 ALA H H 1 0.871 0.064 . . . . . . . . . . 50212 1 98 . 1 1 119 119 ILE N N 15 . 1 1 119 119 ILE H H 1 0.888 0.020 . . . . . . . . . . 50212 1 99 . 1 1 121 121 HIS N N 15 . 1 1 121 121 HIS H H 1 1.042 0.020 . . . . . . . . . . 50212 1 100 . 1 1 122 122 PHE N N 15 . 1 1 122 122 PHE H H 1 0.973 0.018 . . . . . . . . . . 50212 1 101 . 1 1 123 123 PHE N N 15 . 1 1 123 123 PHE H H 1 0.878 0.019 . . . . . . . . . . 50212 1 102 . 1 1 124 124 VAL N N 15 . 1 1 124 124 VAL H H 1 1.075 0.024 . . . . . . . . . . 50212 1 103 . 1 1 125 125 HIS N N 15 . 1 1 125 125 HIS H H 1 1.019 0.018 . . . . . . . . . . 50212 1 104 . 1 1 126 126 TYR N N 15 . 1 1 126 126 TYR H H 1 0.991 0.018 . . . . . . . . . . 50212 1 105 . 1 1 127 127 LYS N N 15 . 1 1 127 127 LYS H H 1 0.823 0.014 . . . . . . . . . . 50212 1 106 . 1 1 128 128 ASP N N 15 . 1 1 128 128 ASP H H 1 0.879 0.015 . . . . . . . . . . 50212 1 107 . 1 1 129 129 LEU N N 15 . 1 1 129 129 LEU H H 1 0.904 0.013 . . . . . . . . . . 50212 1 108 . 1 1 130 130 GLU N N 15 . 1 1 130 130 GLU H H 1 0.947 0.012 . . . . . . . . . . 50212 1 109 . 1 1 132 132 GLY N N 15 . 1 1 132 132 GLY H H 1 0.592 0.021 . . . . . . . . . . 50212 1 110 . 1 1 133 133 LYS N N 15 . 1 1 133 133 LYS H H 1 0.679 0.007 . . . . . . . . . . 50212 1 111 . 1 1 135 135 VAL N N 15 . 1 1 135 135 VAL H H 1 0.676 0.007 . . . . . . . . . . 50212 1 112 . 1 1 136 136 LYS N N 15 . 1 1 136 136 LYS H H 1 0.694 0.012 . . . . . . . . . . 50212 1 113 . 1 1 138 138 ALA N N 15 . 1 1 138 138 ALA H H 1 0.785 0.007 . . . . . . . . . . 50212 1 114 . 1 1 139 139 ASP N N 15 . 1 1 139 139 ASP H H 1 0.751 0.011 . . . . . . . . . . 50212 1 115 . 1 1 140 140 TRP N N 15 . 1 1 140 140 TRP H H 1 0.838 0.009 . . . . . . . . . . 50212 1 116 . 1 1 141 141 VAL N N 15 . 1 1 141 141 VAL H H 1 0.879 0.012 . . . . . . . . . . 50212 1 117 . 1 1 142 142 ASP N N 15 . 1 1 142 142 ASP H H 1 0.890 0.008 . . . . . . . . . . 50212 1 118 . 1 1 143 143 ARG N N 15 . 1 1 143 143 ARG H H 1 0.945 0.012 . . . . . . . . . . 50212 1 119 . 1 1 144 144 ALA N N 15 . 1 1 144 144 ALA H H 1 0.842 0.012 . . . . . . . . . . 50212 1 120 . 1 1 145 145 GLU N N 15 . 1 1 145 145 GLU H H 1 0.950 0.015 . . . . . . . . . . 50212 1 121 . 1 1 146 146 ALA N N 15 . 1 1 146 146 ALA H H 1 0.950 0.018 . . . . . . . . . . 50212 1 122 . 1 1 147 147 GLU N N 15 . 1 1 147 147 GLU H H 1 0.891 0.013 . . . . . . . . . . 50212 1 123 . 1 1 148 148 ALA N N 15 . 1 1 148 148 ALA H H 1 0.993 0.014 . . . . . . . . . . 50212 1 124 . 1 1 149 149 GLU N N 15 . 1 1 149 149 GLU H H 1 0.951 0.016 . . . . . . . . . . 50212 1 125 . 1 1 150 150 VAL N N 15 . 1 1 150 150 VAL H H 1 0.872 0.017 . . . . . . . . . . 50212 1 126 . 1 1 151 151 GLN N N 15 . 1 1 151 151 GLN H H 1 0.873 0.015 . . . . . . . . . . 50212 1 127 . 1 1 152 152 ARG N N 15 . 1 1 152 152 ARG H H 1 0.945 0.040 . . . . . . . . . . 50212 1 128 . 1 1 153 153 SER N N 15 . 1 1 153 153 SER H H 1 0.867 0.022 . . . . . . . . . . 50212 1 129 . 1 1 154 154 VAL N N 15 . 1 1 154 154 VAL H H 1 0.900 0.016 . . . . . . . . . . 50212 1 130 . 1 1 155 155 GLU N N 15 . 1 1 155 155 GLU H H 1 0.824 0.012 . . . . . . . . . . 50212 1 131 . 1 1 156 156 ARG N N 15 . 1 1 156 156 ARG H H 1 0.925 0.010 . . . . . . . . . . 50212 1 132 . 1 1 157 157 PHE N N 15 . 1 1 157 157 PHE H H 1 1.041 0.017 . . . . . . . . . . 50212 1 133 . 1 1 158 158 LYS N N 15 . 1 1 158 158 LYS H H 1 0.801 0.011 . . . . . . . . . . 50212 1 134 . 1 1 160 160 GLY N N 15 . 1 1 160 160 GLY H H 1 0.319 0.004 . . . . . . . . . . 50212 1 135 . 1 1 161 161 THR N N 15 . 1 1 161 161 THR H H 1 0.196 0.003 . . . . . . . . . . 50212 1 136 . 1 1 162 162 HIS N N 15 . 1 1 162 162 HIS H H 1 0.458 0.003 . . . . . . . . . . 50212 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 50212 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name . _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 700 _Heteronucl_T1_list.T1_coherence_type Iz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details 'Exact field strength: 700.13328967' _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 8 'T1/R1 relaxation' . . . 50212 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 2 $software_2 . . 50212 1 5 $software_5 . . 50212 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 GLN N N 15 0.282 0.010 . . . . . 50212 1 2 . 1 1 5 5 VAL N N 15 0.273 0.017 . . . . . 50212 1 3 . 1 1 6 6 THR N N 15 0.286 0.015 . . . . . 50212 1 4 . 1 1 7 7 ILE N N 15 0.288 0.018 . . . . . 50212 1 5 . 1 1 8 8 GLU N N 15 0.287 0.046 . . . . . 50212 1 6 . 1 1 9 9 ILE N N 15 0.314 0.024 . . . . . 50212 1 7 . 1 1 11 11 LYS N N 15 0.277 0.014 . . . . . 50212 1 8 . 1 1 12 12 GLY N N 15 0.288 0.012 . . . . . 50212 1 9 . 1 1 13 13 GLN N N 15 0.319 0.014 . . . . . 50212 1 10 . 1 1 14 14 ARG N N 15 0.309 0.016 . . . . . 50212 1 11 . 1 1 15 15 ASN N N 15 0.306 0.015 . . . . . 50212 1 12 . 1 1 16 16 LYS N N 15 0.280 0.010 . . . . . 50212 1 13 . 1 1 17 17 TYR N N 15 0.320 0.017 . . . . . 50212 1 14 . 1 1 18 18 GLU N N 15 0.315 0.013 . . . . . 50212 1 15 . 1 1 19 19 VAL N N 15 0.331 0.010 . . . . . 50212 1 16 . 1 1 20 20 ASP N N 15 0.360 0.014 . . . . . 50212 1 17 . 1 1 21 21 HIS N N 15 0.430 0.019 . . . . . 50212 1 18 . 1 1 22 22 GLU N N 15 0.472 0.018 . . . . . 50212 1 19 . 1 1 23 23 THR N N 15 0.359 0.020 . . . . . 50212 1 20 . 1 1 24 24 GLY N N 15 0.404 0.014 . . . . . 50212 1 21 . 1 1 25 25 ARG N N 15 0.433 0.015 . . . . . 50212 1 22 . 1 1 26 26 VAL N N 15 0.307 0.008 . . . . . 50212 1 23 . 1 1 27 27 ARG N N 15 0.342 0.013 . . . . . 50212 1 24 . 1 1 28 28 LEU N N 15 0.288 0.012 . . . . . 50212 1 25 . 1 1 29 29 ASP N N 15 0.310 0.012 . . . . . 50212 1 26 . 1 1 30 30 ARG N N 15 0.318 0.015 . . . . . 50212 1 27 . 1 1 31 31 TYR N N 15 0.472 0.053 . . . . . 50212 1 28 . 1 1 32 32 LEU N N 15 0.317 0.011 . . . . . 50212 1 29 . 1 1 33 33 TYR N N 15 0.369 0.022 . . . . . 50212 1 30 . 1 1 36 36 MET N N 15 0.253 0.013 . . . . . 50212 1 31 . 1 1 37 37 ALA N N 15 0.290 0.011 . . . . . 50212 1 32 . 1 1 38 38 TYR N N 15 0.305 0.011 . . . . . 50212 1 33 . 1 1 40 40 THR N N 15 0.303 0.012 . . . . . 50212 1 34 . 1 1 41 41 ASP N N 15 0.314 0.014 . . . . . 50212 1 35 . 1 1 42 42 TYR N N 15 0.281 0.012 . . . . . 50212 1 36 . 1 1 43 43 GLY N N 15 0.287 0.019 . . . . . 50212 1 37 . 1 1 44 44 PHE N N 15 0.381 0.027 . . . . . 50212 1 38 . 1 1 46 46 GLU N N 15 0.334 0.012 . . . . . 50212 1 39 . 1 1 47 47 ASP N N 15 0.325 0.008 . . . . . 50212 1 40 . 1 1 48 48 THR N N 15 0.292 0.010 . . . . . 50212 1 41 . 1 1 49 49 LEU N N 15 0.288 0.014 . . . . . 50212 1 42 . 1 1 50 50 GLY N N 15 0.314 0.010 . . . . . 50212 1 43 . 1 1 51 51 ASP N N 15 0.329 0.020 . . . . . 50212 1 44 . 1 1 52 52 ASP N N 15 0.410 0.031 . . . . . 50212 1 45 . 1 1 53 53 GLY N N 15 0.329 0.015 . . . . . 50212 1 46 . 1 1 54 54 ASP N N 15 0.353 0.016 . . . . . 50212 1 47 . 1 1 58 58 ALA N N 15 0.278 0.019 . . . . . 50212 1 48 . 1 1 59 59 LEU N N 15 0.362 0.032 . . . . . 50212 1 49 . 1 1 60 60 VAL N N 15 0.317 0.022 . . . . . 50212 1 50 . 1 1 61 61 LEU N N 15 0.279 0.015 . . . . . 50212 1 51 . 1 1 62 62 LEU N N 15 0.269 0.008 . . . . . 50212 1 52 . 1 1 64 64 GLN N N 15 0.299 0.015 . . . . . 50212 1 53 . 1 1 66 66 VAL N N 15 0.274 0.012 . . . . . 50212 1 54 . 1 1 67 67 PHE N N 15 0.358 0.011 . . . . . 50212 1 55 . 1 1 69 69 GLY N N 15 0.278 0.018 . . . . . 50212 1 56 . 1 1 70 70 VAL N N 15 0.306 0.012 . . . . . 50212 1 57 . 1 1 71 71 LEU N N 15 0.287 0.013 . . . . . 50212 1 58 . 1 1 72 72 VAL N N 15 0.284 0.017 . . . . . 50212 1 59 . 1 1 73 73 ALA N N 15 0.286 0.011 . . . . . 50212 1 60 . 1 1 74 74 ALA N N 15 0.292 0.008 . . . . . 50212 1 61 . 1 1 75 75 ARG N N 15 0.303 0.017 . . . . . 50212 1 62 . 1 1 77 77 VAL N N 15 0.390 0.032 . . . . . 50212 1 63 . 1 1 78 78 GLY N N 15 0.232 0.027 . . . . . 50212 1 64 . 1 1 79 79 MET N N 15 0.285 0.014 . . . . . 50212 1 65 . 1 1 80 80 PHE N N 15 0.281 0.024 . . . . . 50212 1 66 . 1 1 81 81 ARG N N 15 0.294 0.011 . . . . . 50212 1 67 . 1 1 82 82 MET N N 15 0.323 0.062 . . . . . 50212 1 68 . 1 1 83 83 VAL N N 15 0.310 0.008 . . . . . 50212 1 69 . 1 1 84 84 ASP N N 15 0.356 0.016 . . . . . 50212 1 70 . 1 1 86 86 HIS N N 15 0.467 0.033 . . . . . 50212 1 71 . 1 1 87 87 GLY N N 15 0.454 0.021 . . . . . 50212 1 72 . 1 1 88 88 GLY N N 15 0.452 0.013 . . . . . 50212 1 73 . 1 1 89 89 ASP N N 15 0.402 0.013 . . . . . 50212 1 74 . 1 1 90 90 ASP N N 15 0.535 0.027 . . . . . 50212 1 75 . 1 1 91 91 LYS N N 15 0.286 0.009 . . . . . 50212 1 76 . 1 1 92 92 VAL N N 15 0.272 0.024 . . . . . 50212 1 77 . 1 1 93 93 LEU N N 15 0.296 0.018 . . . . . 50212 1 78 . 1 1 94 94 CYS N N 15 0.296 0.018 . . . . . 50212 1 79 . 1 1 95 95 VAL N N 15 0.295 0.016 . . . . . 50212 1 80 . 1 1 97 97 ALA N N 15 0.297 0.009 . . . . . 50212 1 81 . 1 1 99 99 ASP N N 15 0.287 0.010 . . . . . 50212 1 82 . 1 1 101 101 ARG N N 15 0.294 0.016 . . . . . 50212 1 83 . 1 1 102 102 TRP N N 15 0.249 0.009 . . . . . 50212 1 84 . 1 1 103 103 ASP N N 15 0.285 0.008 . . . . . 50212 1 85 . 1 1 104 104 HIS N N 15 0.487 0.055 . . . . . 50212 1 86 . 1 1 105 105 VAL N N 15 0.299 0.010 . . . . . 50212 1 87 . 1 1 106 106 GLN N N 15 0.237 0.013 . . . . . 50212 1 88 . 1 1 107 107 ASP N N 15 0.258 0.012 . . . . . 50212 1 89 . 1 1 108 108 ILE N N 15 0.270 0.011 . . . . . 50212 1 90 . 1 1 109 109 GLY N N 15 0.286 0.011 . . . . . 50212 1 91 . 1 1 110 110 ASP N N 15 0.282 0.014 . . . . . 50212 1 92 . 1 1 111 111 VAL N N 15 0.265 0.012 . . . . . 50212 1 93 . 1 1 113 113 ALA N N 15 0.267 0.007 . . . . . 50212 1 94 . 1 1 114 114 PHE N N 15 0.308 0.014 . . . . . 50212 1 95 . 1 1 115 115 GLU N N 15 0.327 0.014 . . . . . 50212 1 96 . 1 1 116 116 LEU N N 15 0.282 0.018 . . . . . 50212 1 97 . 1 1 118 118 ALA N N 15 0.255 0.026 . . . . . 50212 1 98 . 1 1 119 119 ILE N N 15 0.276 0.029 . . . . . 50212 1 99 . 1 1 121 121 HIS N N 15 0.281 0.011 . . . . . 50212 1 100 . 1 1 122 122 PHE N N 15 0.289 0.022 . . . . . 50212 1 101 . 1 1 123 123 PHE N N 15 0.287 0.022 . . . . . 50212 1 102 . 1 1 124 124 VAL N N 15 0.308 0.026 . . . . . 50212 1 103 . 1 1 125 125 HIS N N 15 0.313 0.017 . . . . . 50212 1 104 . 1 1 126 126 TYR N N 15 0.305 0.021 . . . . . 50212 1 105 . 1 1 127 127 LYS N N 15 0.318 0.013 . . . . . 50212 1 106 . 1 1 128 128 ASP N N 15 0.313 0.020 . . . . . 50212 1 107 . 1 1 129 129 LEU N N 15 0.363 0.026 . . . . . 50212 1 108 . 1 1 130 130 GLU N N 15 0.313 0.012 . . . . . 50212 1 109 . 1 1 132 132 GLY N N 15 0.384 0.023 . . . . . 50212 1 110 . 1 1 133 133 LYS N N 15 0.420 0.015 . . . . . 50212 1 111 . 1 1 135 135 VAL N N 15 0.417 0.010 . . . . . 50212 1 112 . 1 1 136 136 LYS N N 15 0.394 0.016 . . . . . 50212 1 113 . 1 1 138 138 ALA N N 15 0.326 0.009 . . . . . 50212 1 114 . 1 1 139 139 ASP N N 15 0.306 0.013 . . . . . 50212 1 115 . 1 1 140 140 TRP N N 15 0.280 0.007 . . . . . 50212 1 116 . 1 1 141 141 VAL N N 15 0.283 0.012 . . . . . 50212 1 117 . 1 1 142 142 ASP N N 15 0.286 0.009 . . . . . 50212 1 118 . 1 1 143 143 ARG N N 15 0.274 0.008 . . . . . 50212 1 119 . 1 1 144 144 ALA N N 15 0.300 0.011 . . . . . 50212 1 120 . 1 1 145 145 GLU N N 15 0.297 0.013 . . . . . 50212 1 121 . 1 1 146 146 ALA N N 15 0.311 0.014 . . . . . 50212 1 122 . 1 1 147 147 GLU N N 15 0.263 0.014 . . . . . 50212 1 123 . 1 1 148 148 ALA N N 15 0.274 0.013 . . . . . 50212 1 124 . 1 1 149 149 GLU N N 15 0.314 0.012 . . . . . 50212 1 125 . 1 1 150 150 VAL N N 15 0.293 0.021 . . . . . 50212 1 126 . 1 1 151 151 GLN N N 15 0.300 0.011 . . . . . 50212 1 127 . 1 1 152 152 ARG N N 15 0.343 0.014 . . . . . 50212 1 128 . 1 1 153 153 SER N N 15 0.317 0.022 . . . . . 50212 1 129 . 1 1 154 154 VAL N N 15 0.325 0.018 . . . . . 50212 1 130 . 1 1 155 155 GLU N N 15 0.315 0.011 . . . . . 50212 1 131 . 1 1 156 156 ARG N N 15 0.307 0.011 . . . . . 50212 1 132 . 1 1 157 157 PHE N N 15 0.306 0.010 . . . . . 50212 1 133 . 1 1 158 158 LYS N N 15 0.333 0.012 . . . . . 50212 1 134 . 1 1 160 160 GLY N N 15 0.750 0.020 . . . . . 50212 1 135 . 1 1 161 161 THR N N 15 1.055 0.023 . . . . . 50212 1 136 . 1 1 162 162 HIS N N 15 0.968 0.020 . . . . . 50212 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 50212 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name . _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method na _Heteronucl_T2_list.Temp_control_method na _Heteronucl_T2_list.Spectrometer_frequency_1H 700 _Heteronucl_T2_list.T2_coherence_type (I+)+(I-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details 'Exact field strength: 700.13328967' _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 9 'T2/R2 relaxation' . . . 50212 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 2 $software_2 . . 50212 1 5 $software_5 . . 50212 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 GLN N N 15 50.794 1.334 . . . . . . . 50212 1 2 . 1 1 5 5 VAL N N 15 49.279 2.367 . . . . . . . 50212 1 3 . 1 1 6 6 THR N N 15 53.671 2.721 . . . . . . . 50212 1 4 . 1 1 7 7 ILE N N 15 59.450 2.262 . . . . . . . 50212 1 5 . 1 1 8 8 GLU N N 15 69.888 5.878 . . . . . . . 50212 1 6 . 1 1 9 9 ILE N N 15 55.385 7.432 . . . . . . . 50212 1 7 . 1 1 11 11 LYS N N 15 49.982 1.579 . . . . . . . 50212 1 8 . 1 1 12 12 GLY N N 15 55.760 2.333 . . . . . . . 50212 1 9 . 1 1 13 13 GLN N N 15 61.503 2.116 . . . . . . . 50212 1 10 . 1 1 14 14 ARG N N 15 52.666 3.010 . . . . . . . 50212 1 11 . 1 1 15 15 ASN N N 15 63.755 3.991 . . . . . . . 50212 1 12 . 1 1 16 16 LYS N N 15 55.523 2.392 . . . . . . . 50212 1 13 . 1 1 17 17 TYR N N 15 47.220 1.924 . . . . . . . 50212 1 14 . 1 1 18 18 GLU N N 15 55.082 1.499 . . . . . . . 50212 1 15 . 1 1 19 19 VAL N N 15 50.259 1.658 . . . . . . . 50212 1 16 . 1 1 20 20 ASP N N 15 55.265 1.055 . . . . . . . 50212 1 17 . 1 1 21 21 HIS N N 15 45.117 1.955 . . . . . . . 50212 1 18 . 1 1 22 22 GLU N N 15 49.344 2.569 . . . . . . . 50212 1 19 . 1 1 23 23 THR N N 15 54.305 3.756 . . . . . . . 50212 1 20 . 1 1 24 24 GLY N N 15 53.945 2.454 . . . . . . . 50212 1 21 . 1 1 25 25 ARG N N 15 54.560 1.998 . . . . . . . 50212 1 22 . 1 1 26 26 VAL N N 15 47.923 0.982 . . . . . . . 50212 1 23 . 1 1 27 27 ARG N N 15 56.758 2.331 . . . . . . . 50212 1 24 . 1 1 28 28 LEU N N 15 51.245 1.892 . . . . . . . 50212 1 25 . 1 1 29 29 ASP N N 15 54.491 1.739 . . . . . . . 50212 1 26 . 1 1 30 30 ARG N N 15 55.018 1.282 . . . . . . . 50212 1 27 . 1 1 31 31 TYR N N 15 50.594 0.975 . . . . . . . 50212 1 28 . 1 1 32 32 LEU N N 15 61.127 2.590 . . . . . . . 50212 1 29 . 1 1 33 33 TYR N N 15 63.155 7.340 . . . . . . . 50212 1 30 . 1 1 36 36 MET N N 15 55.651 2.068 . . . . . . . 50212 1 31 . 1 1 37 37 ALA N N 15 54.009 1.920 . . . . . . . 50212 1 32 . 1 1 38 38 TYR N N 15 48.823 1.806 . . . . . . . 50212 1 33 . 1 1 40 40 THR N N 15 54.477 1.179 . . . . . . . 50212 1 34 . 1 1 41 41 ASP N N 15 51.919 1.862 . . . . . . . 50212 1 35 . 1 1 42 42 TYR N N 15 54.326 2.274 . . . . . . . 50212 1 36 . 1 1 43 43 GLY N N 15 64.765 4.647 . . . . . . . 50212 1 37 . 1 1 44 44 PHE N N 15 59.150 5.794 . . . . . . . 50212 1 38 . 1 1 46 46 GLU N N 15 56.440 1.624 . . . . . . . 50212 1 39 . 1 1 47 47 ASP N N 15 54.624 1.029 . . . . . . . 50212 1 40 . 1 1 48 48 THR N N 15 56.900 3.153 . . . . . . . 50212 1 41 . 1 1 49 49 LEU N N 15 48.632 1.171 . . . . . . . 50212 1 42 . 1 1 50 50 GLY N N 15 51.003 2.403 . . . . . . . 50212 1 43 . 1 1 51 51 ASP N N 15 53.826 2.090 . . . . . . . 50212 1 44 . 1 1 52 52 ASP N N 15 61.198 5.827 . . . . . . . 50212 1 45 . 1 1 53 53 GLY N N 15 55.101 2.785 . . . . . . . 50212 1 46 . 1 1 54 54 ASP N N 15 51.171 2.211 . . . . . . . 50212 1 47 . 1 1 58 58 ALA N N 15 56.759 3.171 . . . . . . . 50212 1 48 . 1 1 59 59 LEU N N 15 48.249 3.775 . . . . . . . 50212 1 49 . 1 1 60 60 VAL N N 15 50.363 2.551 . . . . . . . 50212 1 50 . 1 1 61 61 LEU N N 15 54.728 2.269 . . . . . . . 50212 1 51 . 1 1 62 62 LEU N N 15 50.104 0.742 . . . . . . . 50212 1 52 . 1 1 64 64 GLN N N 15 54.065 1.744 . . . . . . . 50212 1 53 . 1 1 66 66 VAL N N 15 52.241 1.184 . . . . . . . 50212 1 54 . 1 1 67 67 PHE N N 15 40.475 0.996 . . . . . . . 50212 1 55 . 1 1 69 69 GLY N N 15 50.541 1.884 . . . . . . . 50212 1 56 . 1 1 70 70 VAL N N 15 51.281 1.905 . . . . . . . 50212 1 57 . 1 1 71 71 LEU N N 15 57.891 1.297 . . . . . . . 50212 1 58 . 1 1 72 72 VAL N N 15 56.645 2.381 . . . . . . . 50212 1 59 . 1 1 73 73 ALA N N 15 58.819 1.148 . . . . . . . 50212 1 60 . 1 1 74 74 ALA N N 15 62.840 2.496 . . . . . . . 50212 1 61 . 1 1 75 75 ARG N N 15 57.743 3.318 . . . . . . . 50212 1 62 . 1 1 77 77 VAL N N 15 52.063 3.590 . . . . . . . 50212 1 63 . 1 1 78 78 GLY N N 15 42.390 3.504 . . . . . . . 50212 1 64 . 1 1 79 79 MET N N 15 59.289 2.604 . . . . . . . 50212 1 65 . 1 1 80 80 PHE N N 15 52.188 2.314 . . . . . . . 50212 1 66 . 1 1 81 81 ARG N N 15 59.872 2.543 . . . . . . . 50212 1 67 . 1 1 82 82 MET N N 15 61.840 3.741 . . . . . . . 50212 1 68 . 1 1 83 83 VAL N N 15 53.095 1.722 . . . . . . . 50212 1 69 . 1 1 84 84 ASP N N 15 54.426 2.327 . . . . . . . 50212 1 70 . 1 1 86 86 HIS N N 15 60.506 4.774 . . . . . . . 50212 1 71 . 1 1 87 87 GLY N N 15 45.363 1.199 . . . . . . . 50212 1 72 . 1 1 88 88 GLY N N 15 45.834 1.087 . . . . . . . 50212 1 73 . 1 1 89 89 ASP N N 15 57.460 3.201 . . . . . . . 50212 1 74 . 1 1 90 90 ASP N N 15 50.190 3.565 . . . . . . . 50212 1 75 . 1 1 91 91 LYS N N 15 59.896 3.445 . . . . . . . 50212 1 76 . 1 1 92 92 VAL N N 15 53.040 1.802 . . . . . . . 50212 1 77 . 1 1 93 93 LEU N N 15 59.959 2.411 . . . . . . . 50212 1 78 . 1 1 94 94 CYS N N 15 52.686 3.298 . . . . . . . 50212 1 79 . 1 1 95 95 VAL N N 15 56.337 2.705 . . . . . . . 50212 1 80 . 1 1 97 97 ALA N N 15 60.487 1.975 . . . . . . . 50212 1 81 . 1 1 99 99 ASP N N 15 49.791 0.994 . . . . . . . 50212 1 82 . 1 1 101 101 ARG N N 15 64.851 3.237 . . . . . . . 50212 1 83 . 1 1 102 102 TRP N N 15 57.296 3.021 . . . . . . . 50212 1 84 . 1 1 103 103 ASP N N 15 50.943 2.932 . . . . . . . 50212 1 85 . 1 1 104 104 HIS N N 15 67.671 8.314 . . . . . . . 50212 1 86 . 1 1 105 105 VAL N N 15 56.736 2.099 . . . . . . . 50212 1 87 . 1 1 106 106 GLN N N 15 58.177 4.477 . . . . . . . 50212 1 88 . 1 1 107 107 ASP N N 15 55.687 2.704 . . . . . . . 50212 1 89 . 1 1 108 108 ILE N N 15 55.756 1.752 . . . . . . . 50212 1 90 . 1 1 109 109 GLY N N 15 69.720 3.862 . . . . . . . 50212 1 91 . 1 1 110 110 ASP N N 15 68.935 4.318 . . . . . . . 50212 1 92 . 1 1 111 111 VAL N N 15 54.257 1.753 . . . . . . . 50212 1 93 . 1 1 113 113 ALA N N 15 58.165 1.974 . . . . . . . 50212 1 94 . 1 1 114 114 PHE N N 15 55.624 2.329 . . . . . . . 50212 1 95 . 1 1 115 115 GLU N N 15 57.749 3.576 . . . . . . . 50212 1 96 . 1 1 116 116 LEU N N 15 62.547 3.733 . . . . . . . 50212 1 97 . 1 1 118 118 ALA N N 15 53.064 4.114 . . . . . . . 50212 1 98 . 1 1 119 119 ILE N N 15 65.732 4.023 . . . . . . . 50212 1 99 . 1 1 121 121 HIS N N 15 57.270 3.138 . . . . . . . 50212 1 100 . 1 1 122 122 PHE N N 15 61.948 4.334 . . . . . . . 50212 1 101 . 1 1 123 123 PHE N N 15 70.435 5.485 . . . . . . . 50212 1 102 . 1 1 124 124 VAL N N 15 69.433 4.305 . . . . . . . 50212 1 103 . 1 1 125 125 HIS N N 15 61.169 3.066 . . . . . . . 50212 1 104 . 1 1 126 126 TYR N N 15 69.481 4.933 . . . . . . . 50212 1 105 . 1 1 127 127 LYS N N 15 34.290 2.159 . . . . . . . 50212 1 106 . 1 1 128 128 ASP N N 15 54.672 2.348 . . . . . . . 50212 1 107 . 1 1 129 129 LEU N N 15 53.508 4.083 . . . . . . . 50212 1 108 . 1 1 130 130 GLU N N 15 55.418 2.130 . . . . . . . 50212 1 109 . 1 1 132 132 GLY N N 15 42.631 1.696 . . . . . . . 50212 1 110 . 1 1 133 133 LYS N N 15 50.899 1.241 . . . . . . . 50212 1 111 . 1 1 135 135 VAL N N 15 50.716 0.959 . . . . . . . 50212 1 112 . 1 1 136 136 LYS N N 15 54.290 2.438 . . . . . . . 50212 1 113 . 1 1 138 138 ALA N N 15 46.754 1.615 . . . . . . . 50212 1 114 . 1 1 139 139 ASP N N 15 43.815 1.348 . . . . . . . 50212 1 115 . 1 1 140 140 TRP N N 15 51.896 1.124 . . . . . . . 50212 1 116 . 1 1 141 141 VAL N N 15 58.154 2.381 . . . . . . . 50212 1 117 . 1 1 142 142 ASP N N 15 59.401 1.120 . . . . . . . 50212 1 118 . 1 1 143 143 ARG N N 15 58.035 1.309 . . . . . . . 50212 1 119 . 1 1 144 144 ALA N N 15 57.439 1.484 . . . . . . . 50212 1 120 . 1 1 145 145 GLU N N 15 61.790 2.455 . . . . . . . 50212 1 121 . 1 1 146 146 ALA N N 15 65.792 2.803 . . . . . . . 50212 1 122 . 1 1 147 147 GLU N N 15 64.704 1.786 . . . . . . . 50212 1 123 . 1 1 148 148 ALA N N 15 62.679 2.523 . . . . . . . 50212 1 124 . 1 1 149 149 GLU N N 15 63.696 2.183 . . . . . . . 50212 1 125 . 1 1 150 150 VAL N N 15 57.413 3.372 . . . . . . . 50212 1 126 . 1 1 151 151 GLN N N 15 62.249 2.478 . . . . . . . 50212 1 127 . 1 1 152 152 ARG N N 15 63.317 2.219 . . . . . . . 50212 1 128 . 1 1 153 153 SER N N 15 59.483 4.401 . . . . . . . 50212 1 129 . 1 1 154 154 VAL N N 15 61.179 2.815 . . . . . . . 50212 1 130 . 1 1 155 155 GLU N N 15 48.090 1.815 . . . . . . . 50212 1 131 . 1 1 156 156 ARG N N 15 63.994 2.142 . . . . . . . 50212 1 132 . 1 1 157 157 PHE N N 15 59.546 2.290 . . . . . . . 50212 1 133 . 1 1 158 158 LYS N N 15 61.340 2.196 . . . . . . . 50212 1 134 . 1 1 160 160 GLY N N 15 28.760 0.617 . . . . . . . 50212 1 135 . 1 1 161 161 THR N N 15 9.937 0.351 . . . . . . . 50212 1 136 . 1 1 162 162 HIS N N 15 4.596 0.222 . . . . . . . 50212 1 stop_ save_ ###################### # Order parameters # ###################### save_order_parameters_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameters_1 _Order_parameter_list.Entry_ID 50212 _Order_parameter_list.ID 1 _Order_parameter_list.Name . _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength 700 _Order_parameter_list.Rex_val_units s-1 _Order_parameter_list.Details 'Exact field strength: 700.13328967' _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 8 'T1/R1 relaxation' . . . 50212 1 9 'T2/R2 relaxation' . . . 50212 1 10 '15N-(1H) NOE' . . . 50212 1 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 2 $software_2 . . 50212 1 5 $software_5 . . 50212 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 2 2 GLN N N 15 0.868 0.025 . . . . . . 1.186 0.253 . . . . . . . . . . . . . . . 50212 1 2 . 1 1 5 5 VAL N N 15 0.884 0.042 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 3 . 1 1 6 6 THR N N 15 0.955 0.041 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 4 . 1 1 7 7 ILE N N 15 0.999 0.004 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 5 . 1 1 8 8 GLU N N 15 0.956 0.077 . . . . . . 8.516 2.645 . . . . . . . . . . . . . . . 50212 1 6 . 1 1 9 9 ILE N N 15 0.947 0.078 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 7 . 1 1 11 11 LYS N N 15 0.896 0.028 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 8 . 1 1 12 12 GLY N N 15 0.935 0.038 . . . . . . 1.835 0.749 . . . . . . . . . . . . . . . 50212 1 9 . 1 1 13 13 GLN N N 15 0.986 0.022 . . . . . . 3.304 0.694 . . . . . . . . . . . . . . . 50212 1 10 . 1 1 14 14 ARG N N 15 0.939 0.046 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 11 . 1 1 15 15 ASN N N 15 0.944 0.052 . . . . . . 5.582 0.987 . . . . . . . . . . . . . . . 50212 1 12 . 1 1 16 16 LYS N N 15 0.981 0.026 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 13 . 1 1 17 17 TYR N N 15 0.847 0.033 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 14 . 1 1 18 18 GLU N N 15 0.982 0.019 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 15 . 1 1 19 19 VAL N N 15 0.902 0.030 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 16 . 1 1 20 20 ASP N N 15 0.987 0.014 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 17 . 1 1 21 21 HIS N N 15 0.808 0.034 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 18 . 1 1 22 22 GLU N N 15 0.885 0.046 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 19 . 1 1 23 23 THR N N 15 0.956 0.049 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 20 . 1 1 24 24 GLY N N 15 0.962 0.035 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 21 . 1 1 25 25 ARG N N 15 0.972 0.028 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 22 . 1 1 26 26 VAL N N 15 0.859 0.018 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 23 . 1 1 27 27 ARG N N 15 0.992 0.016 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 24 . 1 1 28 28 LEU N N 15 0.919 0.034 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 25 . 1 1 29 29 ASP N N 15 0.973 0.025 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 26 . 1 1 30 30 ARG N N 15 0.983 0.018 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 27 . 1 1 31 31 TYR N N 15 0.907 0.018 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 28 . 1 1 32 32 LEU N N 15 0.983 0.026 . . . . . . 3.205 0.844 . . . . . . . . . . . . . . . 50212 1 29 . 1 1 33 33 TYR N N 15 0.981 0.046 . . . . . . 4.382 3.004 . . . . . . . . . . . . . . . 50212 1 30 . 1 1 36 36 MET N N 15 0.824 0.037 . . . . . . 4.957 0.635 . . . . . . . . . . . . . . . 50212 1 31 . 1 1 37 37 ALA N N 15 0.965 0.029 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 32 . 1 1 38 38 TYR N N 15 0.876 0.033 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 33 . 1 1 40 40 THR N N 15 0.975 0.019 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 34 . 1 1 41 41 ASP N N 15 0.932 0.033 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 35 . 1 1 42 42 TYR N N 15 0.910 0.038 . . . . . . 1.785 0.938 . . . . . . . . . . . . . . . 50212 1 36 . 1 1 43 43 GLY N N 15 0.907 0.072 . . . . . . 7.241 0.847 . . . . . . . . . . . . . . . 50212 1 37 . 1 1 44 44 PHE N N 15 0.983 0.037 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 38 . 1 1 46 46 GLU N N 15 0.993 0.012 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 39 . 1 1 47 47 ASP N N 15 0.979 0.016 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 40 . 1 1 48 48 THR N N 15 0.950 0.037 . . . . . . 1.959 1.054 . . . . . . . . . . . . . . . 50212 1 41 . 1 1 49 49 LEU N N 15 0.871 0.022 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 42 . 1 1 50 50 GLY N N 15 0.912 0.041 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 43 . 1 1 51 51 ASP N N 15 0.961 0.032 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 44 . 1 1 52 52 ASP N N 15 0.991 0.030 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 45 . 1 1 53 53 GLY N N 15 0.971 0.035 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 46 . 1 1 54 54 ASP N N 15 0.916 0.039 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 47 . 1 1 58 58 ALA N N 15 0.904 0.055 . . . . . . 3.210 0.612 . . . . . . . . . . . . . . . 50212 1 48 . 1 1 59 59 LEU N N 15 0.864 0.067 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 49 . 1 1 60 60 VAL N N 15 0.902 0.045 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 50 . 1 1 61 61 LEU N N 15 0.972 0.031 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 51 . 1 1 62 62 LEU N N 15 0.872 0.019 . . . . . . 0.759 0.530 . . . . . . . . . . . . . . . 50212 1 52 . 1 1 64 64 GLN N N 15 0.965 0.027 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 53 . 1 1 66 66 VAL N N 15 0.937 0.021 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 54 . 1 1 67 67 PHE N N 15 0.726 0.018 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 55 . 1 1 69 69 GLY N N 15 0.907 0.034 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 56 . 1 1 70 70 VAL N N 15 0.919 0.034 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 57 . 1 1 71 71 LEU N N 15 0.999 0.003 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 58 . 1 1 72 72 VAL N N 15 0.924 0.047 . . . . . . 2.591 1.332 . . . . . . . . . . . . . . . 50212 1 59 . 1 1 73 73 ALA N N 15 0.919 0.022 . . . . . . 3.841 0.278 . . . . . . . . . . . . . . . 50212 1 60 . 1 1 74 74 ALA N N 15 0.951 0.035 . . . . . . 5.023 0.966 . . . . . . . . . . . . . . . 50212 1 61 . 1 1 75 75 ARG N N 15 0.988 0.025 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 62 . 1 1 77 77 VAL N N 15 0.930 0.057 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 63 . 1 1 78 78 GLY N N 15 0.758 0.065 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 64 . 1 1 79 79 MET N N 15 0.926 0.046 . . . . . . 3.913 0.541 . . . . . . . . . . . . . . . 50212 1 65 . 1 1 80 80 PHE N N 15 0.935 0.039 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 66 . 1 1 81 81 ARG N N 15 0.952 0.039 . . . . . . 3.423 0.320 . . . . . . . . . . . . . . . 50212 1 67 . 1 1 82 82 MET N N 15 0.946 0.060 . . . . . . 4.626 1.860 . . . . . . . . . . . . . . . 50212 1 68 . 1 1 83 83 VAL N N 15 0.949 0.030 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 69 . 1 1 84 84 ASP N N 15 0.967 0.034 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 70 . 1 1 86 86 HIS N N 15 0.992 0.024 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 71 . 1 1 87 87 GLY N N 15 0.813 0.021 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 72 . 1 1 88 88 GLY N N 15 0.822 0.019 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 73 . 1 1 89 89 ASP N N 15 0.990 0.023 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 74 . 1 1 90 90 ASP N N 15 0.894 0.061 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 75 . 1 1 91 91 LYS N N 15 0.915 0.054 . . . . . . 4.450 0.499 . . . . . . . . . . . . . . . 50212 1 76 . 1 1 92 92 VAL N N 15 0.949 0.030 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 77 . 1 1 93 93 LEU N N 15 0.999 0.005 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 78 . 1 1 94 94 CYS N N 15 0.936 0.052 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 79 . 1 1 95 95 VAL N N 15 0.986 0.024 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 80 . 1 1 97 97 ALA N N 15 1.000 0.002 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 81 . 1 1 99 99 ASP N N 15 0.892 0.017 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 82 . 1 1 101 101 ARG N N 15 0.957 0.043 . . . . . . 5.830 1.286 . . . . . . . . . . . . . . . 50212 1 83 . 1 1 102 102 TRP N N 15 0.810 0.054 . . . . . . 6.154 0.269 . . . . . . . . . . . . . . . 50212 1 84 . 1 1 103 103 ASP N N 15 0.907 0.052 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 85 . 1 1 104 104 HIS N N 15 0.986 0.042 . . . . . . 6.533 3.784 . . . . . . . . . . . . . . . 50212 1 86 . 1 1 105 105 VAL N N 15 0.992 0.016 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 87 . 1 1 106 106 GLN N N 15 0.767 0.075 . . . . . . 7.850 0.872 . . . . . . . . . . . . . . . 50212 1 88 . 1 1 107 107 ASP N N 15 0.838 0.041 . . . . . . 4.567 1.220 . . . . . . . . . . . . . . . 50212 1 89 . 1 1 108 108 ILE N N 15 0.879 0.031 . . . . . . 3.425 0.009 . . . . . . . . . . . . . . . 50212 1 90 . 1 1 109 109 GLY N N 15 0.930 0.053 . . . . . . 9.122 1.049 . . . . . . . . . . . . . . . 50212 1 91 . 1 1 110 110 ASP N N 15 0.916 0.066 . . . . . . 9.075 1.084 . . . . . . . . . . . . . . . 50212 1 92 . 1 1 111 111 VAL N N 15 0.970 0.027 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 93 . 1 1 113 113 ALA N N 15 0.864 0.033 . . . . . . 5.059 0.391 . . . . . . . . . . . . . . . 50212 1 94 . 1 1 114 114 PHE N N 15 0.977 0.027 . . . . . . 0.510 0.655 . . . . . . . . . . . . . . . 50212 1 95 . 1 1 115 115 GLU N N 15 0.984 0.029 . . . . . . 1.394 1.274 . . . . . . . . . . . . . . . 50212 1 96 . 1 1 116 116 LEU N N 15 0.916 0.060 . . . . . . 5.748 1.087 . . . . . . . . . . . . . . . 50212 1 97 . 1 1 118 118 ALA N N 15 0.824 0.072 . . . . . . 3.601 1.823 . . . . . . . . . . . . . . . 50212 1 98 . 1 1 119 119 ILE N N 15 0.898 0.073 . . . . . . 8.064 2.112 . . . . . . . . . . . . . . . 50212 1 99 . 1 1 121 121 HIS N N 15 0.989 0.023 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 100 . 1 1 122 122 PHE N N 15 0.933 0.061 . . . . . . 5.070 0.829 . . . . . . . . . . . . . . . 50212 1 101 . 1 1 123 123 PHE N N 15 0.938 0.068 . . . . . . 9.393 2.074 . . . . . . . . . . . . . . . 50212 1 102 . 1 1 124 124 VAL N N 15 0.970 0.042 . . . . . . 7.820 1.287 . . . . . . . . . . . . . . . 50212 1 103 . 1 1 125 125 HIS N N 15 0.999 0.007 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 104 . 1 1 126 126 TYR N N 15 0.962 0.054 . . . . . . 8.183 1.482 . . . . . . . . . . . . . . . 50212 1 105 . 1 1 127 127 LYS N N 15 0.615 0.038 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 106 . 1 1 128 128 ASP N N 15 0.971 0.031 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 107 . 1 1 129 129 LEU N N 15 0.943 0.056 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 108 . 1 1 130 130 GLU N N 15 0.984 0.023 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 109 . 1 1 132 132 GLY N N 15 0.765 0.029 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 110 . 1 1 133 133 LYS N N 15 0.912 0.021 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 111 . 1 1 135 135 VAL N N 15 0.909 0.017 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 112 . 1 1 136 136 LYS N N 15 0.965 0.034 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 113 . 1 1 138 138 ALA N N 15 0.838 0.030 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 114 . 1 1 139 139 ASP N N 15 0.786 0.024 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 115 . 1 1 140 140 TRP N N 15 0.908 0.020 . . . . . . 0.611 0.192 . . . . . . . . . . . . . . . 50212 1 116 . 1 1 141 141 VAL N N 15 0.921 0.042 . . . . . . 3.441 1.004 . . . . . . . . . . . . . . . 50212 1 117 . 1 1 142 142 ASP N N 15 0.928 0.020 . . . . . . 3.861 0.243 . . . . . . . . . . . . . . . 50212 1 118 . 1 1 143 143 ARG N N 15 0.891 0.024 . . . . . . 4.258 0.000 . . . . . . . . . . . . . . . 50212 1 119 . 1 1 144 144 ALA N N 15 0.972 0.023 . . . . . . 1.616 0.344 . . . . . . . . . . . . . . . 50212 1 120 . 1 1 145 145 GLU N N 15 0.962 0.036 . . . . . . 4.212 0.400 . . . . . . . . . . . . . . . 50212 1 121 . 1 1 146 146 ALA N N 15 0.981 0.029 . . . . . . 5.648 0.862 . . . . . . . . . . . . . . . 50212 1 122 . 1 1 147 147 GLU N N 15 0.857 0.035 . . . . . . 8.603 0.853 . . . . . . . . . . . . . . . 50212 1 123 . 1 1 148 148 ALA N N 15 0.891 0.045 . . . . . . 6.652 0.049 . . . . . . . . . . . . . . . 50212 1 124 . 1 1 149 149 GLU N N 15 0.984 0.023 . . . . . . 4.450 0.628 . . . . . . . . . . . . . . . 50212 1 125 . 1 1 150 150 VAL N N 15 0.946 0.053 . . . . . . 2.245 1.343 . . . . . . . . . . . . . . . 50212 1 126 . 1 1 151 151 GLN N N 15 0.974 0.030 . . . . . . 4.107 0.886 . . . . . . . . . . . . . . . 50212 1 127 . 1 1 152 152 ARG N N 15 0.989 0.020 . . . . . . 4.124 0.886 . . . . . . . . . . . . . . . 50212 1 128 . 1 1 153 153 SER N N 15 0.980 0.037 . . . . . . 2.484 1.779 . . . . . . . . . . . . . . . 50212 1 129 . 1 1 154 154 VAL N N 15 0.989 0.022 . . . . . . 3.047 1.151 . . . . . . . . . . . . . . . 50212 1 130 . 1 1 155 155 GLU N N 15 0.862 0.032 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 131 . 1 1 156 156 ARG N N 15 0.985 0.022 . . . . . . 4.650 0.675 . . . . . . . . . . . . . . . 50212 1 132 . 1 1 157 157 PHE N N 15 0.999 0.005 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 133 . 1 1 158 158 LYS N N 15 0.981 0.023 . . . . . . 3.335 0.646 . . . . . . . . . . . . . . . 50212 1 134 . 1 1 160 160 GLY N N 15 0.515 0.011 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 135 . 1 1 161 161 THR N N 15 0.178 0.006 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 136 . 1 1 162 162 HIS N N 15 0.082 0.004 . . . . . . . . . . . . . . . . . . . . . . . 50212 1 stop_ save_