data_50742 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50742 _Entry.Title ; 1H,13C,15N backbone resonance assignment for 1-164 construct of XRCC4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-01 _Entry.Accession_date 2021-02-01 _Entry.Last_release_date 2021-02-24 _Entry.Original_release_date 2021-02-24 _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 'Maria Jose' Cabello-Lobato . . . . 50742 2 Christine Schmidt . K. . 0000-0002-8363-7933 50742 3 Matthew Cliff . J. . 0000-0002-7482-0234 50742 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Manchester Insititute of Biotechnology' . 50742 2 . 'Manchester Cancer Research Centre' . 50742 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50742 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 517 50742 '15N chemical shifts' 172 50742 '1H chemical shifts' 172 50742 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 . . 2021-11-09 2021-02-01 update BMRB 'update entry citation' 50742 1 . . 2021-06-28 2021-02-01 original author 'original release' 50742 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50742 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34173222 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 13C, 15N backbone resonance assignment for the 1-164 construct of human XRCC4 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 15 _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 389 _Citation.Page_last 395 _Citation.Year 2021 _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 'Maria Jose' Cabello-Lobato . . . . 50742 1 2 Christine Schmidt . K. . . 50742 1 3 Matthew Cliff . J. . . 50742 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50742 _Assembly.ID 1 _Assembly.Name 'XRCC4 Dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 44317.42 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'XRCC4 Dimer, A' 1 $entity_1 . . yes native no no 1 . 'Monomers have identical chemical shifts' 50742 1 2 'XRCC4 Dimer, B' 1 $entity_1 . . yes native no no 1 . 'Monomers have identical chemical shifts' 50742 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 1IK9 . . X-ray 2.3 'residues 1-213, cysteines mutated to alanine' . 50742 1 yes PDB 6ABO . . X-ray 2.65 'residues 1-213' 'longer coiled-coil' 50742 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Extremely slow exchange' 50742 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; Involved in DNA non-homologous end joining (NHEJ) required for double-strand break repair and V(D)J recombination. Binds to DNA and to DNA ligase IV (LIG4). The LIG4-XRCC4 complex is responsible for the NHEJ ligation step, and XRCC4 enhances the joining activity of LIG4. Binding of the LIG4-XRCC4 complex to DNA ends is dependent on the assembly of the DNA-dependent protein kinase complex DNA-PK to these DNA ends. ; 50742 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50742 _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 ; MGSSHHHHHHSSGLVPRGSH MASENLYFQGSMERKISRIH LVSEPSITHFLQVSWEKTLE SGFVITLTDGHSAWTGTVSE SEISQEADDMAMEKGKYVGE LRKALLSGAGPADVYTFNFS KESAYFFFEKNLKDVSFRLG SFNLEKVENPAEVIRELIAY ALDTIAENQAKNEHLQKENE RLLRDWNDVQGRFEK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '32M = 1M' _Entity.Polymer_author_seq_details 'Cys93 --> Ala; Cys128-->Ala; Cys130-->Ala. Stop codon @ 165' _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 195 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment residues1-164 _Entity.Mutation 'Cys93 --> Ala; Cys128-->Ala; Cys130-->Ala.' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 22158.71 _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 Q13426 . XRCC4_HUMAN . . . . . . . . . . . . . . 50742 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Involved in DNA non-homologous end joining (NHEJ) required for double-strand break repair and V(D)J recombination. Binds to DNA and to DNA ligase IV (LIG4). The LIG4-XRCC4 complex is responsible for the NHEJ ligation step, and XRCC4 enhances the joining activity of LIG4. Binding of the LIG4-XRCC4 complex to DNA ends is dependent on the assembly of the DNA-dependent protein kinase complex DNA-PK to these DNA ends. ; 50742 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 -30 MET . 50742 1 2 -29 GLY . 50742 1 3 -28 SER . 50742 1 4 -27 SER . 50742 1 5 -26 HIS . 50742 1 6 -25 HIS . 50742 1 7 -24 HIS . 50742 1 8 -23 HIS . 50742 1 9 -22 HIS . 50742 1 10 -21 HIS . 50742 1 11 -20 SER . 50742 1 12 -19 SER . 50742 1 13 -18 GLY . 50742 1 14 -17 LEU . 50742 1 15 -16 VAL . 50742 1 16 -15 PRO . 50742 1 17 -14 ARG . 50742 1 18 -13 GLY . 50742 1 19 -12 SER . 50742 1 20 -11 HIS . 50742 1 21 -10 MET . 50742 1 22 -9 ALA . 50742 1 23 -8 SER . 50742 1 24 -7 GLU . 50742 1 25 -6 ASN . 50742 1 26 -5 LEU . 50742 1 27 -4 TYR . 50742 1 28 -3 PHE . 50742 1 29 -2 GLN . 50742 1 30 -1 GLY . 50742 1 31 0 SER . 50742 1 32 1 MET . 50742 1 33 2 GLU . 50742 1 34 3 ARG . 50742 1 35 4 LYS . 50742 1 36 5 ILE . 50742 1 37 6 SER . 50742 1 38 7 ARG . 50742 1 39 8 ILE . 50742 1 40 9 HIS . 50742 1 41 10 LEU . 50742 1 42 11 VAL . 50742 1 43 12 SER . 50742 1 44 13 GLU . 50742 1 45 14 PRO . 50742 1 46 15 SER . 50742 1 47 16 ILE . 50742 1 48 17 THR . 50742 1 49 18 HIS . 50742 1 50 19 PHE . 50742 1 51 20 LEU . 50742 1 52 21 GLN . 50742 1 53 22 VAL . 50742 1 54 23 SER . 50742 1 55 24 TRP . 50742 1 56 25 GLU . 50742 1 57 26 LYS . 50742 1 58 27 THR . 50742 1 59 28 LEU . 50742 1 60 29 GLU . 50742 1 61 30 SER . 50742 1 62 31 GLY . 50742 1 63 32 PHE . 50742 1 64 33 VAL . 50742 1 65 34 ILE . 50742 1 66 35 THR . 50742 1 67 36 LEU . 50742 1 68 37 THR . 50742 1 69 38 ASP . 50742 1 70 39 GLY . 50742 1 71 40 HIS . 50742 1 72 41 SER . 50742 1 73 42 ALA . 50742 1 74 43 TRP . 50742 1 75 44 THR . 50742 1 76 45 GLY . 50742 1 77 46 THR . 50742 1 78 47 VAL . 50742 1 79 48 SER . 50742 1 80 49 GLU . 50742 1 81 50 SER . 50742 1 82 51 GLU . 50742 1 83 52 ILE . 50742 1 84 53 SER . 50742 1 85 54 GLN . 50742 1 86 55 GLU . 50742 1 87 56 ALA . 50742 1 88 57 ASP . 50742 1 89 58 ASP . 50742 1 90 59 MET . 50742 1 91 60 ALA . 50742 1 92 61 MET . 50742 1 93 62 GLU . 50742 1 94 63 LYS . 50742 1 95 64 GLY . 50742 1 96 65 LYS . 50742 1 97 66 TYR . 50742 1 98 67 VAL . 50742 1 99 68 GLY . 50742 1 100 69 GLU . 50742 1 101 70 LEU . 50742 1 102 71 ARG . 50742 1 103 72 LYS . 50742 1 104 73 ALA . 50742 1 105 74 LEU . 50742 1 106 75 LEU . 50742 1 107 76 SER . 50742 1 108 77 GLY . 50742 1 109 78 ALA . 50742 1 110 79 GLY . 50742 1 111 80 PRO . 50742 1 112 81 ALA . 50742 1 113 82 ASP . 50742 1 114 83 VAL . 50742 1 115 84 TYR . 50742 1 116 85 THR . 50742 1 117 86 PHE . 50742 1 118 87 ASN . 50742 1 119 88 PHE . 50742 1 120 89 SER . 50742 1 121 90 LYS . 50742 1 122 91 GLU . 50742 1 123 92 SER . 50742 1 124 93 ALA . 50742 1 125 94 TYR . 50742 1 126 95 PHE . 50742 1 127 96 PHE . 50742 1 128 97 PHE . 50742 1 129 98 GLU . 50742 1 130 99 LYS . 50742 1 131 100 ASN . 50742 1 132 101 LEU . 50742 1 133 102 LYS . 50742 1 134 103 ASP . 50742 1 135 104 VAL . 50742 1 136 105 SER . 50742 1 137 106 PHE . 50742 1 138 107 ARG . 50742 1 139 108 LEU . 50742 1 140 109 GLY . 50742 1 141 110 SER . 50742 1 142 111 PHE . 50742 1 143 112 ASN . 50742 1 144 113 LEU . 50742 1 145 114 GLU . 50742 1 146 115 LYS . 50742 1 147 116 VAL . 50742 1 148 117 GLU . 50742 1 149 118 ASN . 50742 1 150 119 PRO . 50742 1 151 120 ALA . 50742 1 152 121 GLU . 50742 1 153 122 VAL . 50742 1 154 123 ILE . 50742 1 155 124 ARG . 50742 1 156 125 GLU . 50742 1 157 126 LEU . 50742 1 158 127 ILE . 50742 1 159 128 ALA . 50742 1 160 129 TYR . 50742 1 161 130 ALA . 50742 1 162 131 LEU . 50742 1 163 132 ASP . 50742 1 164 133 THR . 50742 1 165 134 ILE . 50742 1 166 135 ALA . 50742 1 167 136 GLU . 50742 1 168 137 ASN . 50742 1 169 138 GLN . 50742 1 170 139 ALA . 50742 1 171 140 LYS . 50742 1 172 141 ASN . 50742 1 173 142 GLU . 50742 1 174 143 HIS . 50742 1 175 144 LEU . 50742 1 176 145 GLN . 50742 1 177 146 LYS . 50742 1 178 147 GLU . 50742 1 179 148 ASN . 50742 1 180 149 GLU . 50742 1 181 150 ARG . 50742 1 182 151 LEU . 50742 1 183 152 LEU . 50742 1 184 153 ARG . 50742 1 185 154 ASP . 50742 1 186 155 TRP . 50742 1 187 156 ASN . 50742 1 188 157 ASP . 50742 1 189 158 VAL . 50742 1 190 159 GLN . 50742 1 191 160 GLY . 50742 1 192 161 ARG . 50742 1 193 162 PHE . 50742 1 194 163 GLU . 50742 1 195 164 LYS . 50742 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 50742 1 . GLY 2 2 50742 1 . SER 3 3 50742 1 . SER 4 4 50742 1 . HIS 5 5 50742 1 . HIS 6 6 50742 1 . HIS 7 7 50742 1 . HIS 8 8 50742 1 . HIS 9 9 50742 1 . HIS 10 10 50742 1 . SER 11 11 50742 1 . SER 12 12 50742 1 . GLY 13 13 50742 1 . LEU 14 14 50742 1 . VAL 15 15 50742 1 . PRO 16 16 50742 1 . ARG 17 17 50742 1 . GLY 18 18 50742 1 . SER 19 19 50742 1 . HIS 20 20 50742 1 . MET 21 21 50742 1 . ALA 22 22 50742 1 . SER 23 23 50742 1 . GLU 24 24 50742 1 . ASN 25 25 50742 1 . LEU 26 26 50742 1 . TYR 27 27 50742 1 . PHE 28 28 50742 1 . GLN 29 29 50742 1 . GLY 30 30 50742 1 . SER 31 31 50742 1 . MET 32 32 50742 1 . GLU 33 33 50742 1 . ARG 34 34 50742 1 . LYS 35 35 50742 1 . ILE 36 36 50742 1 . SER 37 37 50742 1 . ARG 38 38 50742 1 . ILE 39 39 50742 1 . HIS 40 40 50742 1 . LEU 41 41 50742 1 . VAL 42 42 50742 1 . SER 43 43 50742 1 . GLU 44 44 50742 1 . PRO 45 45 50742 1 . SER 46 46 50742 1 . ILE 47 47 50742 1 . THR 48 48 50742 1 . HIS 49 49 50742 1 . PHE 50 50 50742 1 . LEU 51 51 50742 1 . GLN 52 52 50742 1 . VAL 53 53 50742 1 . SER 54 54 50742 1 . TRP 55 55 50742 1 . GLU 56 56 50742 1 . LYS 57 57 50742 1 . THR 58 58 50742 1 . LEU 59 59 50742 1 . GLU 60 60 50742 1 . SER 61 61 50742 1 . GLY 62 62 50742 1 . PHE 63 63 50742 1 . VAL 64 64 50742 1 . ILE 65 65 50742 1 . THR 66 66 50742 1 . LEU 67 67 50742 1 . THR 68 68 50742 1 . ASP 69 69 50742 1 . GLY 70 70 50742 1 . HIS 71 71 50742 1 . SER 72 72 50742 1 . ALA 73 73 50742 1 . TRP 74 74 50742 1 . THR 75 75 50742 1 . GLY 76 76 50742 1 . THR 77 77 50742 1 . VAL 78 78 50742 1 . SER 79 79 50742 1 . GLU 80 80 50742 1 . SER 81 81 50742 1 . GLU 82 82 50742 1 . ILE 83 83 50742 1 . SER 84 84 50742 1 . GLN 85 85 50742 1 . GLU 86 86 50742 1 . ALA 87 87 50742 1 . ASP 88 88 50742 1 . ASP 89 89 50742 1 . MET 90 90 50742 1 . ALA 91 91 50742 1 . MET 92 92 50742 1 . GLU 93 93 50742 1 . LYS 94 94 50742 1 . GLY 95 95 50742 1 . LYS 96 96 50742 1 . TYR 97 97 50742 1 . VAL 98 98 50742 1 . GLY 99 99 50742 1 . GLU 100 100 50742 1 . LEU 101 101 50742 1 . ARG 102 102 50742 1 . LYS 103 103 50742 1 . ALA 104 104 50742 1 . LEU 105 105 50742 1 . LEU 106 106 50742 1 . SER 107 107 50742 1 . GLY 108 108 50742 1 . ALA 109 109 50742 1 . GLY 110 110 50742 1 . PRO 111 111 50742 1 . ALA 112 112 50742 1 . ASP 113 113 50742 1 . VAL 114 114 50742 1 . TYR 115 115 50742 1 . THR 116 116 50742 1 . PHE 117 117 50742 1 . ASN 118 118 50742 1 . PHE 119 119 50742 1 . SER 120 120 50742 1 . LYS 121 121 50742 1 . GLU 122 122 50742 1 . SER 123 123 50742 1 . ALA 124 124 50742 1 . TYR 125 125 50742 1 . PHE 126 126 50742 1 . PHE 127 127 50742 1 . PHE 128 128 50742 1 . GLU 129 129 50742 1 . LYS 130 130 50742 1 . ASN 131 131 50742 1 . LEU 132 132 50742 1 . LYS 133 133 50742 1 . ASP 134 134 50742 1 . VAL 135 135 50742 1 . SER 136 136 50742 1 . PHE 137 137 50742 1 . ARG 138 138 50742 1 . LEU 139 139 50742 1 . GLY 140 140 50742 1 . SER 141 141 50742 1 . PHE 142 142 50742 1 . ASN 143 143 50742 1 . LEU 144 144 50742 1 . GLU 145 145 50742 1 . LYS 146 146 50742 1 . VAL 147 147 50742 1 . GLU 148 148 50742 1 . ASN 149 149 50742 1 . PRO 150 150 50742 1 . ALA 151 151 50742 1 . GLU 152 152 50742 1 . VAL 153 153 50742 1 . ILE 154 154 50742 1 . ARG 155 155 50742 1 . GLU 156 156 50742 1 . LEU 157 157 50742 1 . ILE 158 158 50742 1 . ALA 159 159 50742 1 . TYR 160 160 50742 1 . ALA 161 161 50742 1 . LEU 162 162 50742 1 . ASP 163 163 50742 1 . THR 164 164 50742 1 . ILE 165 165 50742 1 . ALA 166 166 50742 1 . GLU 167 167 50742 1 . ASN 168 168 50742 1 . GLN 169 169 50742 1 . ALA 170 170 50742 1 . LYS 171 171 50742 1 . ASN 172 172 50742 1 . GLU 173 173 50742 1 . HIS 174 174 50742 1 . LEU 175 175 50742 1 . GLN 176 176 50742 1 . LYS 177 177 50742 1 . GLU 178 178 50742 1 . ASN 179 179 50742 1 . GLU 180 180 50742 1 . ARG 181 181 50742 1 . LEU 182 182 50742 1 . LEU 183 183 50742 1 . ARG 184 184 50742 1 . ASP 185 185 50742 1 . TRP 186 186 50742 1 . ASN 187 187 50742 1 . ASP 188 188 50742 1 . VAL 189 189 50742 1 . GLN 190 190 50742 1 . GLY 191 191 50742 1 . ARG 192 192 50742 1 . PHE 193 193 50742 1 . GLU 194 194 50742 1 . LYS 195 195 50742 1 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 50742 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50742 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 50742 _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 BL21 'CodonPlus (DE3)-RIL' . plasmid . . pET28a . . 'Nterminal cleavable HisTag, ligated between NcoI and EcoRI sites' 50742 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50742 _Sample.ID 1 _Sample.Name xrcc5_DCN_210619 _Sample.Type solution _Sample.Sub_type . _Sample.Details '500 uM XRCC4 Dimer; 20 mM Hepes pH 6.8, 140 mM NaCl, 1 mM EDTA, 2 mM DTT, 100 mM arginine, 100 mM glutamic acid, 0.02% NaN3' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'XRCC4 Dimer' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 500 . . uM 100 . . . 50742 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM 0.1 . . . 50742 1 3 'sodium chloride' 'natural abundance' . . . . . . 140 . . mM 0.1 . . . 50742 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM 0.01 . . . 50742 1 5 DTT 'natural abundance' . . . . . . 2 . . mM 0.1 . . . 50742 1 6 Arginine 'natural abundance' . . . . . . 100 . . mM 0.1 . . . 50742 1 7 Glutamate 'natural abundance' . . . . . . 100 . . mM 0.1 . . . 50742 1 8 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.0001 . . . 50742 1 9 TSP '[U-80% 2H]' . . . . . . 0.01 . . % 0.0001 . . . 50742 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 50742 _Sample_condition_list.ID 1 _Sample_condition_list.Name 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.363 0.001 M 50742 1 pH 6.8 0.03 pH 50742 1 pressure 1 . atm 50742 1 temperature 310 0.01 K 50742 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50742 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50742 1 processing . 50742 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50742 _Software.ID 2 _Software.Type . _Software.Name ANALYSIS _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50742 2 'data analysis' . 50742 2 'peak picking' . 50742 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50742 _Software.ID 3 _Software.Type . _Software.Name TALOS+ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50742 3 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 50742 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name MIB800a _NMR_spectrometer.Details 'with TCI cryprobe and z gradients' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 50742 _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 TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50742 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50742 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50742 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50742 1 5 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50742 1 6 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50742 1 7 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50742 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 50742 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name ShiftList1 _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 TSP-d4 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50742 1 H 1 TSP-d4 'methyl protons' . . . . ppm 0.00 na direct 1 . . . . . 50742 1 N 15 TSP-d4 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50742 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 50742 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name ShisftList1 _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 TROSY' . . . 50742 1 2 '3D HNCO' . . . 50742 1 3 '3D HNCA' . . . 50742 1 4 '3D HN(CO)CA' . . . 50742 1 5 '3D HN(CO)CACB' . . . 50742 1 6 '3D HNCACB' . . . 50742 1 7 '3D HN(CA)CO' . . . 50742 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 2 $software_2 . . 50742 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 12 12 SER C C 13 175.0976254 0 . 1 . . . . . -19 SER C . 50742 1 2 . 1 . 1 12 12 SER CA C 13 58.11478924 0 . 1 . . . . . -19 SER CA . 50742 1 3 . 1 . 1 12 12 SER CB C 13 63.58401578 0 . 1 . . . . . -19 SER CB . 50742 1 4 . 1 . 1 13 13 GLY H H 1 8.267168849 0.007912436248 . 1 . . . . . -18 GLY H . 50742 1 5 . 1 . 1 13 13 GLY C C 13 173.9363511 0 . 1 . . . . . -18 GLY C . 50742 1 6 . 1 . 1 13 13 GLY CA C 13 44.99643902 0.002211728138 . 1 . . . . . -18 GLY CA . 50742 1 7 . 1 . 1 13 13 GLY N N 15 109.7304424 0.0789464819 . 1 . . . . . -18 GLY N . 50742 1 8 . 1 . 1 14 14 LEU H H 1 7.918514877 0.006803562006 . 1 . . . . . -17 LEU H . 50742 1 9 . 1 . 1 14 14 LEU C C 13 177.1492406 0.008819653088 . 1 . . . . . -17 LEU C . 50742 1 10 . 1 . 1 14 14 LEU CA C 13 54.83420591 0.01447271748 . 1 . . . . . -17 LEU CA . 50742 1 11 . 1 . 1 14 14 LEU CB C 13 41.48731069 0.0190717297 . 1 . . . . . -17 LEU CB . 50742 1 12 . 1 . 1 14 14 LEU N N 15 120.9388251 0.06445469901 . 1 . . . . . -17 LEU N . 50742 1 13 . 1 . 1 15 15 VAL H H 1 7.926531289 0.001982218392 . 1 . . . . . -16 VAL H . 50742 1 14 . 1 . 1 15 15 VAL C C 13 174.5462705 0 . 1 . . . . . -16 VAL C . 50742 1 15 . 1 . 1 15 15 VAL CA C 13 59.43094377 0.01437814888 . 1 . . . . . -16 VAL CA . 50742 1 16 . 1 . 1 15 15 VAL CB C 13 31.80105432 0.03753697908 . 1 . . . . . -16 VAL CB . 50742 1 17 . 1 . 1 15 15 VAL N N 15 121.5498029 0.07575813848 . 1 . . . . . -16 VAL N . 50742 1 18 . 1 . 1 16 16 PRO C C 13 177.032943 0 . 1 . . . . . -15 PRO C . 50742 1 19 . 1 . 1 16 16 PRO CA C 13 62.85162886 0 . 1 . . . . . -15 PRO CA . 50742 1 20 . 1 . 1 16 16 PRO CB C 13 31.25896517 3.371747881e-07 . 1 . . . . . -15 PRO CB . 50742 1 21 . 1 . 1 17 17 ARG H H 1 8.312381581 0.002325235773 . 1 . . . . . -14 ARG H . 50742 1 22 . 1 . 1 17 17 ARG C C 13 177.1023162 0.02545793216 . 1 . . . . . -14 ARG C . 50742 1 23 . 1 . 1 17 17 ARG CA C 13 56.05060344 0.01701246253 . 1 . . . . . -14 ARG CA . 50742 1 24 . 1 . 1 17 17 ARG CB C 13 29.99663121 0.0111975897 . 1 . . . . . -14 ARG CB . 50742 1 25 . 1 . 1 17 17 ARG N N 15 121.0433964 0.04150772093 . 1 . . . . . -14 ARG N . 50742 1 26 . 1 . 1 18 18 GLY H H 1 8.34092791 0.005010281986 . 1 . . . . . -13 GLY H . 50742 1 27 . 1 . 1 18 18 GLY C C 13 174.342809 0 . 1 . . . . . -13 GLY C . 50742 1 28 . 1 . 1 18 18 GLY CA C 13 45.02794631 0.05595953771 . 1 . . . . . -13 GLY CA . 50742 1 29 . 1 . 1 18 18 GLY N N 15 109.4455567 0.05669675952 . 1 . . . . . -13 GLY N . 50742 1 30 . 1 . 1 20 20 HIS C C 13 175.1722534 0 . 1 . . . . . -11 HIS C . 50742 1 31 . 1 . 1 20 20 HIS CA C 13 57.9624304 0.5514194909 . 1 . . . . . -11 HIS CA . 50742 1 32 . 1 . 1 20 20 HIS CB C 13 29.43293154 0.03316691892 . 1 . . . . . -11 HIS CB . 50742 1 33 . 1 . 1 21 21 MET H H 1 8.1378729 0.003244202276 . 1 . . . . . -10 MET H . 50742 1 34 . 1 . 1 21 21 MET C C 13 176.0325367 0 . 1 . . . . . -10 MET C . 50742 1 35 . 1 . 1 21 21 MET CA C 13 55.14777304 0.06208089015 . 1 . . . . . -10 MET CA . 50742 1 36 . 1 . 1 21 21 MET CB C 13 32.23131907 0.0007536821209 . 1 . . . . . -10 MET CB . 50742 1 37 . 1 . 1 21 21 MET N N 15 120.6279488 0.09520415642 . 1 . . . . . -10 MET N . 50742 1 38 . 1 . 1 22 22 ALA H H 1 8.214327921 0.01483496702 . 1 . . . . . -9 ALA H . 50742 1 39 . 1 . 1 22 22 ALA C C 13 177.9575276 0.003803880615 . 1 . . . . . -9 ALA C . 50742 1 40 . 1 . 1 22 22 ALA CA C 13 52.50464853 0.01334114055 . 1 . . . . . -9 ALA CA . 50742 1 41 . 1 . 1 22 22 ALA CB C 13 18.48150686 0.01978647583 . 1 . . . . . -9 ALA CB . 50742 1 42 . 1 . 1 22 22 ALA N N 15 124.3375084 0.1073820434 . 1 . . . . . -9 ALA N . 50742 1 43 . 1 . 1 23 23 SER H H 1 8.075736682 0.003124699751 . 1 . . . . . -8 SER H . 50742 1 44 . 1 . 1 23 23 SER C C 13 174.8918179 0.002135463986 . 1 . . . . . -8 SER C . 50742 1 45 . 1 . 1 23 23 SER CA C 13 58.398364 0.01598493097 . 1 . . . . . -8 SER CA . 50742 1 46 . 1 . 1 23 23 SER CB C 13 63.21520083 0.01361670553 . 1 . . . . . -8 SER CB . 50742 1 47 . 1 . 1 23 23 SER N N 15 113.7025093 0.05439278048 . 1 . . . . . -8 SER N . 50742 1 48 . 1 . 1 24 24 GLU H H 1 8.278570806 0.005112812846 . 1 . . . . . -7 GLU H . 50742 1 49 . 1 . 1 24 24 GLU C C 13 176.3126812 0.01187636124 . 1 . . . . . -7 GLU C . 50742 1 50 . 1 . 1 24 24 GLU CA C 13 56.69518021 0.01692926146 . 1 . . . . . -7 GLU CA . 50742 1 51 . 1 . 1 24 24 GLU CB C 13 29.45689383 0.03557745839 . 1 . . . . . -7 GLU CB . 50742 1 52 . 1 . 1 24 24 GLU N N 15 121.361194 0.04089827935 . 1 . . . . . -7 GLU N . 50742 1 53 . 1 . 1 25 25 ASN H H 1 8.195603572 0.002956407044 . 1 . . . . . -6 ASN H . 50742 1 54 . 1 . 1 25 25 ASN C C 13 175.101117 0.006133942461 . 1 . . . . . -6 ASN C . 50742 1 55 . 1 . 1 25 25 ASN CA C 13 53.20477295 0.006921368667 . 1 . . . . . -6 ASN CA . 50742 1 56 . 1 . 1 25 25 ASN CB C 13 38.42623971 0.00977491468 . 1 . . . . . -6 ASN CB . 50742 1 57 . 1 . 1 25 25 ASN N N 15 118.0514103 0.05479875235 . 1 . . . . . -6 ASN N . 50742 1 58 . 1 . 1 26 26 LEU H H 1 7.90371177 0.00258984183 . 1 . . . . . -5 LEU H . 50742 1 59 . 1 . 1 26 26 LEU C C 13 176.9998229 0.001709070587 . 1 . . . . . -5 LEU C . 50742 1 60 . 1 . 1 26 26 LEU CA C 13 55.23249568 0.02157269543 . 1 . . . . . -5 LEU CA . 50742 1 61 . 1 . 1 26 26 LEU CB C 13 41.41578406 0.04771251362 . 1 . . . . . -5 LEU CB . 50742 1 62 . 1 . 1 26 26 LEU N N 15 121.2364315 0.04949896375 . 1 . . . . . -5 LEU N . 50742 1 63 . 1 . 1 27 27 TYR H H 1 7.886760285 0.003526750361 . 1 . . . . . -4 TYR H . 50742 1 64 . 1 . 1 27 27 TYR C C 13 175.6200682 0.02385230583 . 1 . . . . . -4 TYR C . 50742 1 65 . 1 . 1 27 27 TYR CA C 13 57.63153216 0.02460251375 . 1 . . . . . -4 TYR CA . 50742 1 66 . 1 . 1 27 27 TYR CB C 13 37.95554069 0.009313658908 . 1 . . . . . -4 TYR CB . 50742 1 67 . 1 . 1 27 27 TYR N N 15 118.9003388 0.05892362585 . 1 . . . . . -4 TYR N . 50742 1 68 . 1 . 1 28 28 PHE H H 1 7.897767415 0.002179797537 . 1 . . . . . -3 PHE H . 50742 1 69 . 1 . 1 28 28 PHE C C 13 175.5944818 0.03087379442 . 1 . . . . . -3 PHE C . 50742 1 70 . 1 . 1 28 28 PHE CA C 13 57.36376164 0.06612830501 . 1 . . . . . -3 PHE CA . 50742 1 71 . 1 . 1 28 28 PHE CB C 13 38.80952596 0.02994910635 . 1 . . . . . -3 PHE CB . 50742 1 72 . 1 . 1 28 28 PHE N N 15 120.3459478 0.06234308734 . 1 . . . . . -3 PHE N . 50742 1 73 . 1 . 1 29 29 GLN H H 1 8.142434673 0.004504753538 . 1 . . . . . -2 GLN H . 50742 1 74 . 1 . 1 29 29 GLN C C 13 176.3095572 0.01671109221 . 1 . . . . . -2 GLN C . 50742 1 75 . 1 . 1 29 29 GLN CA C 13 55.75137042 0.03017146602 . 1 . . . . . -2 GLN CA . 50742 1 76 . 1 . 1 29 29 GLN CB C 13 28.78163353 0.01781182711 . 1 . . . . . -2 GLN CB . 50742 1 77 . 1 . 1 29 29 GLN N N 15 121.4590074 0.07431239059 . 1 . . . . . -2 GLN N . 50742 1 78 . 1 . 1 30 30 GLY H H 1 7.854015384 0.008256300895 . 1 . . . . . -1 GLY H . 50742 1 79 . 1 . 1 30 30 GLY C C 13 173.9883564 0.00927206665 . 1 . . . . . -1 GLY C . 50742 1 80 . 1 . 1 30 30 GLY CA C 13 45.14442499 0.01201293034 . 1 . . . . . -1 GLY CA . 50742 1 81 . 1 . 1 30 30 GLY N N 15 108.6912655 0.03096391224 . 1 . . . . . -1 GLY N . 50742 1 82 . 1 . 1 31 31 SER H H 1 8.081146971 0.002685501168 . 1 . . . . . 0 SER H . 50742 1 83 . 1 . 1 31 31 SER C C 13 174.205012 0.001228313268 . 1 . . . . . 0 SER C . 50742 1 84 . 1 . 1 31 31 SER CA C 13 57.87618021 0.02010517694 . 1 . . . . . 0 SER CA . 50742 1 85 . 1 . 1 31 31 SER CB C 13 63.26937279 0.03931930063 . 1 . . . . . 0 SER CB . 50742 1 86 . 1 . 1 31 31 SER N N 15 114.8502968 0.04987673871 . 1 . . . . . 0 SER N . 50742 1 87 . 1 . 1 32 32 MET H H 1 7.850309421 0.003730203627 . 1 . . . . . 1 MET H . 50742 1 88 . 1 . 1 32 32 MET C C 13 175.8989078 0.008481012988 . 1 . . . . . 1 MET C . 50742 1 89 . 1 . 1 32 32 MET CA C 13 55.47232567 0.01127107571 . 1 . . . . . 1 MET CA . 50742 1 90 . 1 . 1 32 32 MET CB C 13 32.90319212 0.02058982173 . 1 . . . . . 1 MET CB . 50742 1 91 . 1 . 1 32 32 MET N N 15 120.9372072 0.04556051722 . 1 . . . . . 1 MET N . 50742 1 92 . 1 . 1 33 33 GLU H H 1 8.14366429 0.006546819498 . 1 . . . . . 2 GLU H . 50742 1 93 . 1 . 1 33 33 GLU C C 13 174.3004013 0.0224810818 . 1 . . . . . 2 GLU C . 50742 1 94 . 1 . 1 33 33 GLU CA C 13 54.87542897 0.1107525919 . 1 . . . . . 2 GLU CA . 50742 1 95 . 1 . 1 33 33 GLU CB C 13 29.54953944 0.01414392698 . 1 . . . . . 2 GLU CB . 50742 1 96 . 1 . 1 33 33 GLU N N 15 123.8466291 0.0717175107 . 1 . . . . . 2 GLU N . 50742 1 97 . 1 . 1 34 34 ARG H H 1 7.543728945 0.003159198329 . 1 . . . . . 3 ARG H . 50742 1 98 . 1 . 1 34 34 ARG C C 13 175.3681776 0.002825360236 . 1 . . . . . 3 ARG C . 50742 1 99 . 1 . 1 34 34 ARG CA C 13 53.99340125 0.01545689023 . 1 . . . . . 3 ARG CA . 50742 1 100 . 1 . 1 34 34 ARG CB C 13 33.7679976 0.03929482755 . 1 . . . . . 3 ARG CB . 50742 1 101 . 1 . 1 34 34 ARG N N 15 115.7724065 0.04974490761 . 1 . . . . . 3 ARG N . 50742 1 102 . 1 . 1 35 35 LYS H H 1 8.634095728 0.002772760504 . 1 . . . . . 4 LYS H . 50742 1 103 . 1 . 1 35 35 LYS C C 13 175.0292348 0.02917217299 . 1 . . . . . 4 LYS C . 50742 1 104 . 1 . 1 35 35 LYS CA C 13 54.89098844 0.05123857616 . 1 . . . . . 4 LYS CA . 50742 1 105 . 1 . 1 35 35 LYS CB C 13 35.64202404 0.02516553409 . 1 . . . . . 4 LYS CB . 50742 1 106 . 1 . 1 35 35 LYS N N 15 121.0389684 0.08132047409 . 1 . . . . . 4 LYS N . 50742 1 107 . 1 . 1 36 36 ILE H H 1 8.859032301 0.003404514354 . 1 . . . . . 5 ILE H . 50742 1 108 . 1 . 1 36 36 ILE C C 13 175.1501717 0.008007411894 . 1 . . . . . 5 ILE C . 50742 1 109 . 1 . 1 36 36 ILE CA C 13 59.9834881 0.007334161104 . 1 . . . . . 5 ILE CA . 50742 1 110 . 1 . 1 36 36 ILE CB C 13 38.48886657 0.01556234356 . 1 . . . . . 5 ILE CB . 50742 1 111 . 1 . 1 36 36 ILE N N 15 126.2368996 0.04649278408 . 1 . . . . . 5 ILE N . 50742 1 112 . 1 . 1 37 37 SER H H 1 9.214272365 0.003237892152 . 1 . . . . . 6 SER H . 50742 1 113 . 1 . 1 37 37 SER C C 13 173.0231029 0.03859498543 . 1 . . . . . 6 SER C . 50742 1 114 . 1 . 1 37 37 SER CA C 13 56.94300165 0.03125346967 . 1 . . . . . 6 SER CA . 50742 1 115 . 1 . 1 37 37 SER CB C 13 65.57210177 0.06723266487 . 1 . . . . . 6 SER CB . 50742 1 116 . 1 . 1 37 37 SER N N 15 120.64877 0.04291784953 . 1 . . . . . 6 SER N . 50742 1 117 . 1 . 1 38 38 ARG H H 1 8.384789602 0.006681254284 . 1 . . . . . 7 ARG H . 50742 1 118 . 1 . 1 38 38 ARG C C 13 175.5022438 0.009422760925 . 1 . . . . . 7 ARG C . 50742 1 119 . 1 . 1 38 38 ARG CA C 13 54.93686708 0.02538029528 . 1 . . . . . 7 ARG CA . 50742 1 120 . 1 . 1 38 38 ARG CB C 13 31.26546572 0.02504567645 . 1 . . . . . 7 ARG CB . 50742 1 121 . 1 . 1 38 38 ARG N N 15 121.8456934 0.0749524558 . 1 . . . . . 7 ARG N . 50742 1 122 . 1 . 1 39 39 ILE H H 1 8.258465643 0.002321303364 . 1 . . . . . 8 ILE H . 50742 1 123 . 1 . 1 39 39 ILE C C 13 173.4767822 0.0129724109 . 1 . . . . . 8 ILE C . 50742 1 124 . 1 . 1 39 39 ILE CA C 13 58.71949339 0.04008815496 . 1 . . . . . 8 ILE CA . 50742 1 125 . 1 . 1 39 39 ILE CB C 13 41.21403617 0.03046244103 . 1 . . . . . 8 ILE CB . 50742 1 126 . 1 . 1 39 39 ILE N N 15 117.5597498 0.08659342943 . 1 . . . . . 8 ILE N . 50742 1 127 . 1 . 1 40 40 HIS H H 1 8.341391053 0.003082066064 . 1 . . . . . 9 HIS H . 50742 1 128 . 1 . 1 40 40 HIS C C 13 174.4544823 0.02841748608 . 1 . . . . . 9 HIS C . 50742 1 129 . 1 . 1 40 40 HIS CA C 13 54.3533853 0.03287748843 . 1 . . . . . 9 HIS CA . 50742 1 130 . 1 . 1 40 40 HIS CB C 13 30.18127023 0.01589624862 . 1 . . . . . 9 HIS CB . 50742 1 131 . 1 . 1 40 40 HIS N N 15 120.3614064 0.06163047168 . 1 . . . . . 9 HIS N . 50742 1 132 . 1 . 1 41 41 LEU H H 1 9.264864464 0.007432637852 . 1 . . . . . 10 LEU H . 50742 1 133 . 1 . 1 41 41 LEU CA C 13 52.51186852 0.04490869643 . 1 . . . . . 10 LEU CA . 50742 1 134 . 1 . 1 41 41 LEU CB C 13 41.88154505 0.02555480651 . 1 . . . . . 10 LEU CB . 50742 1 135 . 1 . 1 41 41 LEU N N 15 123.8215739 0.09167132679 . 1 . . . . . 10 LEU N . 50742 1 136 . 1 . 1 42 42 VAL H H 1 8.399906251 0.007496510022 . 1 . . . . . 11 VAL H . 50742 1 137 . 1 . 1 42 42 VAL C C 13 177.2383063 0.001005254159 . 1 . . . . . 11 VAL C . 50742 1 138 . 1 . 1 42 42 VAL CA C 13 65.09721602 0.01230926839 . 1 . . . . . 11 VAL CA . 50742 1 139 . 1 . 1 42 42 VAL CB C 13 31.33444042 0.06112870907 . 1 . . . . . 11 VAL CB . 50742 1 140 . 1 . 1 42 42 VAL N N 15 121.4627069 0.08688964341 . 1 . . . . . 11 VAL N . 50742 1 141 . 1 . 1 43 43 SER H H 1 7.419626241 0.009122562582 . 1 . . . . . 12 SER H . 50742 1 142 . 1 . 1 43 43 SER CA C 13 58.63001659 0.02523114967 . 1 . . . . . 12 SER CA . 50742 1 143 . 1 . 1 43 43 SER CB C 13 62.87436688 0.03903314778 . 1 . . . . . 12 SER CB . 50742 1 144 . 1 . 1 43 43 SER N N 15 108.4476078 0.0436298581 . 1 . . . . . 12 SER N . 50742 1 145 . 1 . 1 44 44 GLU H H 1 6.995837953 0.005687722284 . 1 . . . . . 13 GLU H . 50742 1 146 . 1 . 1 44 44 GLU C C 13 173.9448772 0 . 1 . . . . . 13 GLU C . 50742 1 147 . 1 . 1 44 44 GLU CA C 13 53.82547483 0.02310388999 . 1 . . . . . 13 GLU CA . 50742 1 148 . 1 . 1 44 44 GLU CB C 13 29.97728358 0.03296076215 . 1 . . . . . 13 GLU CB . 50742 1 149 . 1 . 1 44 44 GLU N N 15 118.8217298 0.06322937657 . 1 . . . . . 13 GLU N . 50742 1 150 . 1 . 1 45 45 PRO C C 13 177.8994556 0 . 1 . . . . . 14 PRO C . 50742 1 151 . 1 . 1 45 45 PRO CA C 13 64.84648904 0 . 1 . . . . . 14 PRO CA . 50742 1 152 . 1 . 1 45 45 PRO CB C 13 31.76422619 0 . 1 . . . . . 14 PRO CB . 50742 1 153 . 1 . 1 46 46 SER H H 1 8.309299308 0.00302096464 . 1 . . . . . 15 SER H . 50742 1 154 . 1 . 1 46 46 SER C C 13 174.3658087 0 . 1 . . . . . 15 SER C . 50742 1 155 . 1 . 1 46 46 SER CA C 13 59.44562795 0.02381434516 . 1 . . . . . 15 SER CA . 50742 1 156 . 1 . 1 46 46 SER CB C 13 63.33047352 0.001899612952 . 1 . . . . . 15 SER CB . 50742 1 157 . 1 . 1 46 46 SER N N 15 111.8917084 0.0462023767 . 1 . . . . . 15 SER N . 50742 1 158 . 1 . 1 47 47 ILE H H 1 7.251610839 0.006181688845 . 1 . . . . . 16 ILE H . 50742 1 159 . 1 . 1 47 47 ILE C C 13 176.1364487 0 . 1 . . . . . 16 ILE C . 50742 1 160 . 1 . 1 47 47 ILE CA C 13 59.09675076 0 . 1 . . . . . 16 ILE CA . 50742 1 161 . 1 . 1 47 47 ILE CB C 13 38.76448679 0.01249832436 . 1 . . . . . 16 ILE CB . 50742 1 162 . 1 . 1 47 47 ILE N N 15 118.2658022 0.06088782755 . 1 . . . . . 16 ILE N . 50742 1 163 . 1 . 1 48 48 THR C C 13 172.3745637 0 . 1 . . . . . 17 THR C . 50742 1 164 . 1 . 1 48 48 THR CA C 13 63.63276972 0.1907269234 . 1 . . . . . 17 THR CA . 50742 1 165 . 1 . 1 48 48 THR CB C 13 68.66792836 0.02083706158 . 1 . . . . . 17 THR CB . 50742 1 166 . 1 . 1 49 49 HIS H H 1 7.833506058 0.006166934424 . 1 . . . . . 18 HIS H . 50742 1 167 . 1 . 1 49 49 HIS C C 13 173.2116848 0.02059990979 . 1 . . . . . 18 HIS C . 50742 1 168 . 1 . 1 49 49 HIS CA C 13 54.81295946 0.01186359885 . 1 . . . . . 18 HIS CA . 50742 1 169 . 1 . 1 49 49 HIS CB C 13 31.42569531 0.03274408126 . 1 . . . . . 18 HIS CB . 50742 1 170 . 1 . 1 49 49 HIS N N 15 119.0693531 0.09531049748 . 1 . . . . . 18 HIS N . 50742 1 171 . 1 . 1 50 50 PHE H H 1 8.53116125 0.003131145469 . 1 . . . . . 19 PHE H . 50742 1 172 . 1 . 1 50 50 PHE CA C 13 56.41637421 0.0362497893 . 1 . . . . . 19 PHE CA . 50742 1 173 . 1 . 1 50 50 PHE CB C 13 40.11330034 0.04635824001 . 1 . . . . . 19 PHE CB . 50742 1 174 . 1 . 1 50 50 PHE N N 15 115.264725 0.02816284558 . 1 . . . . . 19 PHE N . 50742 1 175 . 1 . 1 51 51 LEU H H 1 8.954173147 0.005042688839 . 1 . . . . . 20 LEU H . 50742 1 176 . 1 . 1 51 51 LEU CA C 13 52.30193657 0.007572153053 . 1 . . . . . 20 LEU CA . 50742 1 177 . 1 . 1 51 51 LEU CB C 13 44.9552312 0.02219961247 . 1 . . . . . 20 LEU CB . 50742 1 178 . 1 . 1 51 51 LEU N N 15 124.6336538 0.02136297808 . 1 . . . . . 20 LEU N . 50742 1 179 . 1 . 1 52 52 GLN H H 1 9.604645278 0.001889133322 . 1 . . . . . 21 GLN H . 50742 1 180 . 1 . 1 52 52 GLN C C 13 174.4058528 0.001525878906 . 1 . . . . . 21 GLN C . 50742 1 181 . 1 . 1 52 52 GLN CA C 13 53.61959459 0.0194824705 . 1 . . . . . 21 GLN CA . 50742 1 182 . 1 . 1 52 52 GLN CB C 13 33.11661503 0.1775783866 . 1 . . . . . 21 GLN CB . 50742 1 183 . 1 . 1 52 52 GLN N N 15 126.3375673 0.057163503 . 1 . . . . . 21 GLN N . 50742 1 184 . 1 . 1 53 53 VAL H H 1 8.629417667 0.005049171626 . 1 . . . . . 22 VAL H . 50742 1 185 . 1 . 1 53 53 VAL C C 13 174.7708982 0.005112106748 . 1 . . . . . 22 VAL C . 50742 1 186 . 1 . 1 53 53 VAL CA C 13 60.3335172 0.04392834859 . 1 . . . . . 22 VAL CA . 50742 1 187 . 1 . 1 53 53 VAL CB C 13 33.26209206 0.0433690423 . 1 . . . . . 22 VAL CB . 50742 1 188 . 1 . 1 53 53 VAL N N 15 128.5995241 0.0353456309 . 1 . . . . . 22 VAL N . 50742 1 189 . 1 . 1 54 54 SER H H 1 8.985792228 0.006048871499 . 1 . . . . . 23 SER H . 50742 1 190 . 1 . 1 54 54 SER C C 13 173.0300317 0.008131465457 . 1 . . . . . 23 SER C . 50742 1 191 . 1 . 1 54 54 SER CA C 13 56.36911119 0.06630681302 . 1 . . . . . 23 SER CA . 50742 1 192 . 1 . 1 54 54 SER CB C 13 65.38696736 0.03367072577 . 1 . . . . . 23 SER CB . 50742 1 193 . 1 . 1 54 54 SER N N 15 119.9088909 0.04713023594 . 1 . . . . . 23 SER N . 50742 1 194 . 1 . 1 55 55 TRP H H 1 8.4541667 0.00363866753 . 1 . . . . . 24 TRP H . 50742 1 195 . 1 . 1 55 55 TRP C C 13 172.2349602 0.01460627508 . 1 . . . . . 24 TRP C . 50742 1 196 . 1 . 1 55 55 TRP CA C 13 57.13531821 0.007490507808 . 1 . . . . . 24 TRP CA . 50742 1 197 . 1 . 1 55 55 TRP CB C 13 31.46313116 0.00923371042 . 1 . . . . . 24 TRP CB . 50742 1 198 . 1 . 1 55 55 TRP N N 15 121.9396136 0.06079254395 . 1 . . . . . 24 TRP N . 50742 1 199 . 1 . 1 56 56 GLU H H 1 8.882542467 0.004093640916 . 1 . . . . . 25 GLU H . 50742 1 200 . 1 . 1 56 56 GLU C C 13 177.1436581 0.006693164649 . 1 . . . . . 25 GLU C . 50742 1 201 . 1 . 1 56 56 GLU CA C 13 55.79447573 0.02307183638 . 1 . . . . . 25 GLU CA . 50742 1 202 . 1 . 1 56 56 GLU CB C 13 30.97729773 0.08848692175 . 1 . . . . . 25 GLU CB . 50742 1 203 . 1 . 1 56 56 GLU N N 15 119.470917 0.05383697516 . 1 . . . . . 25 GLU N . 50742 1 204 . 1 . 1 57 57 LYS H H 1 8.853628967 0.008908850992 . 1 . . . . . 26 LYS H . 50742 1 205 . 1 . 1 57 57 LYS C C 13 176.5222134 0.001527496911 . 1 . . . . . 26 LYS C . 50742 1 206 . 1 . 1 57 57 LYS CA C 13 61.10350464 0.01089865626 . 1 . . . . . 26 LYS CA . 50742 1 207 . 1 . 1 57 57 LYS CB C 13 31.38673282 3.371747881e-07 . 1 . . . . . 26 LYS CB . 50742 1 208 . 1 . 1 57 57 LYS N N 15 119.8030908 0.0467944847 . 1 . . . . . 26 LYS N . 50742 1 209 . 1 . 1 58 58 THR H H 1 9.011214463 0.008656111457 . 1 . . . . . 27 THR H . 50742 1 210 . 1 . 1 58 58 THR CA C 13 58.8003255 0.06829094245 . 1 . . . . . 27 THR CA . 50742 1 211 . 1 . 1 58 58 THR CB C 13 70.13280138 0 . 1 . . . . . 27 THR CB . 50742 1 212 . 1 . 1 58 58 THR N N 15 114.0754993 0.07095559927 . 1 . . . . . 27 THR N . 50742 1 213 . 1 . 1 59 59 LEU C C 13 177.9090857 0 . 1 . . . . . 28 LEU C . 50742 1 214 . 1 . 1 59 59 LEU CA C 13 57.55361709 0 . 1 . . . . . 28 LEU CA . 50742 1 215 . 1 . 1 59 59 LEU CB C 13 41.0948545 0 . 1 . . . . . 28 LEU CB . 50742 1 216 . 1 . 1 60 60 GLU H H 1 8.649498762 0.01008705189 . 1 . . . . . 29 GLU H . 50742 1 217 . 1 . 1 60 60 GLU C C 13 176.0570595 0 . 1 . . . . . 29 GLU C . 50742 1 218 . 1 . 1 60 60 GLU CA C 13 58.56435861 0.1735600651 . 1 . . . . . 29 GLU CA . 50742 1 219 . 1 . 1 60 60 GLU CB C 13 28.86142864 0.02359436956 . 1 . . . . . 29 GLU CB . 50742 1 220 . 1 . 1 60 60 GLU N N 15 113.3700186 0.05920233074 . 1 . . . . . 29 GLU N . 50742 1 221 . 1 . 1 61 61 SER H H 1 7.380628433 0.004278158921 . 1 . . . . . 30 SER H . 50742 1 222 . 1 . 1 61 61 SER C C 13 173.8873423 0 . 1 . . . . . 30 SER C . 50742 1 223 . 1 . 1 61 61 SER CA C 13 58.63158074 0.02239668331 . 1 . . . . . 30 SER CA . 50742 1 224 . 1 . 1 61 61 SER CB C 13 63.47683123 0.04822333095 . 1 . . . . . 30 SER CB . 50742 1 225 . 1 . 1 61 61 SER N N 15 110.469898 0.07099194758 . 1 . . . . . 30 SER N . 50742 1 226 . 1 . 1 62 62 GLY H H 1 7.733690793 0.008037420463 . 1 . . . . . 31 GLY H . 50742 1 227 . 1 . 1 62 62 GLY C C 13 172.2704593 0.01538465456 . 1 . . . . . 31 GLY C . 50742 1 228 . 1 . 1 62 62 GLY CA C 13 43.80068214 0.02619733235 . 1 . . . . . 31 GLY CA . 50742 1 229 . 1 . 1 62 62 GLY N N 15 111.1737407 0.05078967419 . 1 . . . . . 31 GLY N . 50742 1 230 . 1 . 1 63 63 PHE H H 1 8.346020678 0.005870617921 . 1 . . . . . 32 PHE H . 50742 1 231 . 1 . 1 63 63 PHE C C 13 172.8879017 0.0130721577 . 1 . . . . . 32 PHE C . 50742 1 232 . 1 . 1 63 63 PHE CA C 13 56.24212796 0.03141063119 . 1 . . . . . 32 PHE CA . 50742 1 233 . 1 . 1 63 63 PHE CB C 13 40.19840027 0.02163629783 . 1 . . . . . 32 PHE CB . 50742 1 234 . 1 . 1 63 63 PHE N N 15 113.6686186 0.07503312934 . 1 . . . . . 32 PHE N . 50742 1 235 . 1 . 1 64 64 VAL H H 1 9.194506132 0.01295886821 . 1 . . . . . 33 VAL H . 50742 1 236 . 1 . 1 64 64 VAL CA C 13 60.90408045 0.01739021397 . 1 . . . . . 33 VAL CA . 50742 1 237 . 1 . 1 64 64 VAL CB C 13 33.70955647 0.1257733782 . 1 . . . . . 33 VAL CB . 50742 1 238 . 1 . 1 64 64 VAL N N 15 118.9693058 0.03598956442 . 1 . . . . . 33 VAL N . 50742 1 239 . 1 . 1 65 65 ILE H H 1 9.051691312 0.006725336756 . 1 . . . . . 34 ILE H . 50742 1 240 . 1 . 1 65 65 ILE C C 13 174.6006133 0.05933026627 . 1 . . . . . 34 ILE C . 50742 1 241 . 1 . 1 65 65 ILE CA C 13 58.95620783 0.008353056107 . 1 . . . . . 34 ILE CA . 50742 1 242 . 1 . 1 65 65 ILE CB C 13 40.26662593 0.06958583365 . 1 . . . . . 34 ILE CB . 50742 1 243 . 1 . 1 65 65 ILE N N 15 125.5369699 0.05560400651 . 1 . . . . . 34 ILE N . 50742 1 244 . 1 . 1 66 66 THR H H 1 9.009036236 0.006715747255 . 1 . . . . . 35 THR H . 50742 1 245 . 1 . 1 66 66 THR C C 13 171.894212 0.01324170164 . 1 . . . . . 35 THR C . 50742 1 246 . 1 . 1 66 66 THR CA C 13 61.4246738 0.04547303505 . 1 . . . . . 35 THR CA . 50742 1 247 . 1 . 1 66 66 THR CB C 13 70.94517981 0.073847558 . 1 . . . . . 35 THR CB . 50742 1 248 . 1 . 1 66 66 THR N N 15 122.0318597 0.04703299478 . 1 . . . . . 35 THR N . 50742 1 249 . 1 . 1 67 67 LEU H H 1 9.378904652 0.004536119422 . 1 . . . . . 36 LEU H . 50742 1 250 . 1 . 1 67 67 LEU C C 13 176.0807934 0 . 1 . . . . . 36 LEU C . 50742 1 251 . 1 . 1 67 67 LEU CA C 13 52.49515728 0.01552962261 . 1 . . . . . 36 LEU CA . 50742 1 252 . 1 . 1 67 67 LEU CB C 13 46.0128598 0.02392190899 . 1 . . . . . 36 LEU CB . 50742 1 253 . 1 . 1 67 67 LEU N N 15 128.6236132 0.06992501238 . 1 . . . . . 36 LEU N . 50742 1 254 . 1 . 1 68 68 THR H H 1 9.020363141 0.003520302279 . 1 . . . . . 37 THR H . 50742 1 255 . 1 . 1 68 68 THR CA C 13 60.28958285 0 . 1 . . . . . 37 THR CA . 50742 1 256 . 1 . 1 68 68 THR CB C 13 70.57619568 0 . 1 . . . . . 37 THR CB . 50742 1 257 . 1 . 1 68 68 THR N N 15 116.1567408 0.05833455191 . 1 . . . . . 37 THR N . 50742 1 258 . 1 . 1 69 69 ASP CA C 13 52.42174545 0.003936669218 . 1 . . . . . 38 ASP CA . 50742 1 259 . 1 . 1 69 69 ASP CB C 13 45.3997165 0 . 1 . . . . . 38 ASP CB . 50742 1 260 . 1 . 1 70 70 GLY H H 1 8.07388705 0.008305811918 . 1 . . . . . 39 GLY H . 50742 1 261 . 1 . 1 70 70 GLY CA C 13 44.1057161 4.768371582e-07 . 1 . . . . . 39 GLY CA . 50742 1 262 . 1 . 1 70 70 GLY N N 15 107.072017 0.09953043179 . 1 . . . . . 39 GLY N . 50742 1 263 . 1 . 1 71 71 HIS C C 13 174.8285396 0 . 1 . . . . . 40 HIS C . 50742 1 264 . 1 . 1 71 71 HIS CA C 13 58.82119709 0.008270644138 . 1 . . . . . 40 HIS CA . 50742 1 265 . 1 . 1 72 72 SER H H 1 9.768741514 0.00635026749 . 1 . . . . . 41 SER H . 50742 1 266 . 1 . 1 72 72 SER C C 13 172.7996021 0 . 1 . . . . . 41 SER C . 50742 1 267 . 1 . 1 72 72 SER CA C 13 56.76104517 0.02747030982 . 1 . . . . . 41 SER CA . 50742 1 268 . 1 . 1 72 72 SER CB C 13 64.58158766 0.04396177604 . 1 . . . . . 41 SER CB . 50742 1 269 . 1 . 1 72 72 SER N N 15 116.3550068 0.06767601717 . 1 . . . . . 41 SER N . 50742 1 270 . 1 . 1 73 73 ALA H H 1 8.183184007 0.002327494935 . 1 . . . . . 42 ALA H . 50742 1 271 . 1 . 1 73 73 ALA C C 13 173.5783766 0.0122137397 . 1 . . . . . 42 ALA C . 50742 1 272 . 1 . 1 73 73 ALA CA C 13 51.26052473 0.05272530633 . 1 . . . . . 42 ALA CA . 50742 1 273 . 1 . 1 73 73 ALA CB C 13 20.47600059 0.01286337409 . 1 . . . . . 42 ALA CB . 50742 1 274 . 1 . 1 73 73 ALA N N 15 122.758996 0.04990520466 . 1 . . . . . 42 ALA N . 50742 1 275 . 1 . 1 74 74 TRP H H 1 9.086734438 0.006448174837 . 1 . . . . . 43 TRP H . 50742 1 276 . 1 . 1 74 74 TRP CA C 13 56.90639003 0.009509565395 . 1 . . . . . 43 TRP CA . 50742 1 277 . 1 . 1 74 74 TRP CB C 13 33.99474343 0.0214974474 . 1 . . . . . 43 TRP CB . 50742 1 278 . 1 . 1 74 74 TRP N N 15 119.6377237 0.05490029949 . 1 . . . . . 43 TRP N . 50742 1 279 . 1 . 1 75 75 THR H H 1 9.294133669 0.00795822914 . 1 . . . . . 44 THR H . 50742 1 280 . 1 . 1 75 75 THR CA C 13 59.11990627 0.0005107560372 . 1 . . . . . 44 THR CA . 50742 1 281 . 1 . 1 75 75 THR CB C 13 71.86425599 0.004859922913 . 1 . . . . . 44 THR CB . 50742 1 282 . 1 . 1 75 75 THR N N 15 115.3355807 0.0604841371 . 1 . . . . . 44 THR N . 50742 1 283 . 1 . 1 76 76 GLY H H 1 8.972381877 0.002804728548 . 1 . . . . . 45 GLY H . 50742 1 284 . 1 . 1 76 76 GLY C C 13 171.1307841 0.01784623211 . 1 . . . . . 45 GLY C . 50742 1 285 . 1 . 1 76 76 GLY CA C 13 45.20862311 0.02486510622 . 1 . . . . . 45 GLY CA . 50742 1 286 . 1 . 1 76 76 GLY N N 15 112.8992176 0.04899680781 . 1 . . . . . 45 GLY N . 50742 1 287 . 1 . 1 77 77 THR H H 1 8.556919634 0.004838435622 . 1 . . . . . 46 THR H . 50742 1 288 . 1 . 1 77 77 THR C C 13 173.2514007 0.04048610382 . 1 . . . . . 46 THR C . 50742 1 289 . 1 . 1 77 77 THR CA C 13 61.41174886 0.07469983392 . 1 . . . . . 46 THR CA . 50742 1 290 . 1 . 1 77 77 THR CB C 13 70.32229962 0.1038188716 . 1 . . . . . 46 THR CB . 50742 1 291 . 1 . 1 77 77 THR N N 15 115.8831254 0.07858217425 . 1 . . . . . 46 THR N . 50742 1 292 . 1 . 1 78 78 VAL H H 1 8.711202913 0.007309436797 . 1 . . . . . 47 VAL H . 50742 1 293 . 1 . 1 78 78 VAL C C 13 175.2059928 0.001957001973 . 1 . . . . . 47 VAL C . 50742 1 294 . 1 . 1 78 78 VAL CA C 13 61.24634595 0.07874356856 . 1 . . . . . 47 VAL CA . 50742 1 295 . 1 . 1 78 78 VAL CB C 13 31.53388059 0.02388379269 . 1 . . . . . 47 VAL CB . 50742 1 296 . 1 . 1 78 78 VAL N N 15 127.4685284 0.04333236625 . 1 . . . . . 47 VAL N . 50742 1 297 . 1 . 1 79 79 SER H H 1 8.714966987 0.009160470482 . 1 . . . . . 48 SER H . 50742 1 298 . 1 . 1 79 79 SER C C 13 174.8551893 0 . 1 . . . . . 48 SER C . 50742 1 299 . 1 . 1 79 79 SER CA C 13 57.0695811 0.02711463613 . 1 . . . . . 48 SER CA . 50742 1 300 . 1 . 1 79 79 SER CB C 13 66.08384409 0.0576359036 . 1 . . . . . 48 SER CB . 50742 1 301 . 1 . 1 79 79 SER N N 15 122.3759814 0.03437630006 . 1 . . . . . 48 SER N . 50742 1 302 . 1 . 1 80 80 GLU H H 1 8.708348569 0.006962493162 . 1 . . . . . 49 GLU H . 50742 1 303 . 1 . 1 80 80 GLU C C 13 179.488728 0.0223333872 . 1 . . . . . 49 GLU C . 50742 1 304 . 1 . 1 80 80 GLU CA C 13 59.49981003 0.1238834711 . 1 . . . . . 49 GLU CA . 50742 1 305 . 1 . 1 80 80 GLU CB C 13 29.1505869 0.03688487236 . 1 . . . . . 49 GLU CB . 50742 1 306 . 1 . 1 80 80 GLU N N 15 120.301491 0.04113525129 . 1 . . . . . 49 GLU N . 50742 1 307 . 1 . 1 81 81 SER H H 1 8.291256736 0.002180785247 . 1 . . . . . 50 SER H . 50742 1 308 . 1 . 1 81 81 SER C C 13 177.1747591 0 . 1 . . . . . 50 SER C . 50742 1 309 . 1 . 1 81 81 SER CA C 13 60.90059469 0.07181625486 . 1 . . . . . 50 SER CA . 50742 1 310 . 1 . 1 81 81 SER CB C 13 61.95496395 0.01453696705 . 1 . . . . . 50 SER CB . 50742 1 311 . 1 . 1 81 81 SER N N 15 113.0540825 0.04342438176 . 1 . . . . . 50 SER N . 50742 1 312 . 1 . 1 82 82 GLU H H 1 7.725830823 0.005033081374 . 1 . . . . . 51 GLU H . 50742 1 313 . 1 . 1 82 82 GLU C C 13 179.2171573 0 . 1 . . . . . 51 GLU C . 50742 1 314 . 1 . 1 82 82 GLU CA C 13 59.32318236 0.02763028501 . 1 . . . . . 51 GLU CA . 50742 1 315 . 1 . 1 82 82 GLU CB C 13 28.94291358 0.02228682978 . 1 . . . . . 51 GLU CB . 50742 1 316 . 1 . 1 82 82 GLU N N 15 123.8247292 0.05349147223 . 1 . . . . . 51 GLU N . 50742 1 317 . 1 . 1 83 83 ILE H H 1 7.858751952 0.005702648138 . 1 . . . . . 52 ILE H . 50742 1 318 . 1 . 1 83 83 ILE C C 13 177.6034518 0 . 1 . . . . . 52 ILE C . 50742 1 319 . 1 . 1 83 83 ILE CA C 13 65.36557498 0.03668670757 . 1 . . . . . 52 ILE CA . 50742 1 320 . 1 . 1 83 83 ILE CB C 13 37.54983313 0.0740455938 . 1 . . . . . 52 ILE CB . 50742 1 321 . 1 . 1 83 83 ILE N N 15 120.4657363 0.07990389731 . 1 . . . . . 52 ILE N . 50742 1 322 . 1 . 1 84 84 SER H H 1 7.780508814 0.008895598025 . 1 . . . . . 53 SER H . 50742 1 323 . 1 . 1 84 84 SER C C 13 176.4973145 0 . 1 . . . . . 53 SER C . 50742 1 324 . 1 . 1 84 84 SER CA C 13 61.48288762 0.02143004949 . 1 . . . . . 53 SER CA . 50742 1 325 . 1 . 1 84 84 SER CB C 13 62.36272131 0.01573806737 . 1 . . . . . 53 SER CB . 50742 1 326 . 1 . 1 84 84 SER N N 15 112.4134672 0.04970137218 . 1 . . . . . 53 SER N . 50742 1 327 . 1 . 1 85 85 GLN H H 1 8.038630891 0.003768022163 . 1 . . . . . 54 GLN H . 50742 1 328 . 1 . 1 85 85 GLN C C 13 178.0831319 0.005749703956 . 1 . . . . . 54 GLN C . 50742 1 329 . 1 . 1 85 85 GLN CA C 13 58.26964543 0.02649232806 . 1 . . . . . 54 GLN CA . 50742 1 330 . 1 . 1 85 85 GLN CB C 13 28.03109301 0.0268554775 . 1 . . . . . 54 GLN CB . 50742 1 331 . 1 . 1 85 85 GLN N N 15 119.939401 0.06018143952 . 1 . . . . . 54 GLN N . 50742 1 332 . 1 . 1 86 86 GLU H H 1 8.051827251 0.002894651607 . 1 . . . . . 55 GLU H . 50742 1 333 . 1 . 1 86 86 GLU C C 13 178.6991835 0.04348098492 . 1 . . . . . 55 GLU C . 50742 1 334 . 1 . 1 86 86 GLU CA C 13 58.81997989 0.03139543427 . 1 . . . . . 55 GLU CA . 50742 1 335 . 1 . 1 86 86 GLU CB C 13 28.18515579 0.03001813595 . 1 . . . . . 55 GLU CB . 50742 1 336 . 1 . 1 86 86 GLU N N 15 119.5242756 0.07764629939 . 1 . . . . . 55 GLU N . 50742 1 337 . 1 . 1 87 87 ALA H H 1 7.452865913 0.006496907452 . 1 . . . . . 56 ALA H . 50742 1 338 . 1 . 1 87 87 ALA C C 13 179.4025902 0.04284638086 . 1 . . . . . 56 ALA C . 50742 1 339 . 1 . 1 87 87 ALA CA C 13 55.27214767 0.01715632627 . 1 . . . . . 56 ALA CA . 50742 1 340 . 1 . 1 87 87 ALA CB C 13 16.23675988 0.03811429404 . 1 . . . . . 56 ALA CB . 50742 1 341 . 1 . 1 87 87 ALA N N 15 119.410188 0.04150738338 . 1 . . . . . 56 ALA N . 50742 1 342 . 1 . 1 88 88 ASP H H 1 7.656868558 0.007004814305 . 1 . . . . . 57 ASP H . 50742 1 343 . 1 . 1 88 88 ASP C C 13 180.5588825 0 . 1 . . . . . 57 ASP C . 50742 1 344 . 1 . 1 88 88 ASP CA C 13 57.10780887 0.02388867721 . 1 . . . . . 57 ASP CA . 50742 1 345 . 1 . 1 88 88 ASP CB C 13 39.94273157 0.01302757548 . 1 . . . . . 57 ASP CB . 50742 1 346 . 1 . 1 88 88 ASP N N 15 116.4776314 0.0716630697 . 1 . . . . . 57 ASP N . 50742 1 347 . 1 . 1 89 89 ASP H H 1 8.485436516 0.00711961038 . 1 . . . . . 58 ASP H . 50742 1 348 . 1 . 1 89 89 ASP C C 13 178.1244609 0.01786921562 . 1 . . . . . 58 ASP C . 50742 1 349 . 1 . 1 89 89 ASP CA C 13 57.05360333 0.01062135607 . 1 . . . . . 58 ASP CA . 50742 1 350 . 1 . 1 89 89 ASP CB C 13 39.8739356 0.08732605765 . 1 . . . . . 58 ASP CB . 50742 1 351 . 1 . 1 89 89 ASP N N 15 121.5156392 0.06327954543 . 1 . . . . . 58 ASP N . 50742 1 352 . 1 . 1 90 90 MET H H 1 7.579610617 0.009260103999 . 1 . . . . . 59 MET H . 50742 1 353 . 1 . 1 90 90 MET C C 13 174.9571497 0.003157312493 . 1 . . . . . 59 MET C . 50742 1 354 . 1 . 1 90 90 MET CA C 13 54.83297356 0.03367213996 . 1 . . . . . 59 MET CA . 50742 1 355 . 1 . 1 90 90 MET CB C 13 32.53358397 0.06082176488 . 1 . . . . . 59 MET CB . 50742 1 356 . 1 . 1 90 90 MET N N 15 116.3024022 0.05744779159 . 1 . . . . . 59 MET N . 50742 1 357 . 1 . 1 91 91 ALA H H 1 8.013619744 0.006305228544 . 1 . . . . . 60 ALA H . 50742 1 358 . 1 . 1 91 91 ALA C C 13 175.9815187 0.00117817961 . 1 . . . . . 60 ALA C . 50742 1 359 . 1 . 1 91 91 ALA CA C 13 52.38394903 0.07515127692 . 1 . . . . . 60 ALA CA . 50742 1 360 . 1 . 1 91 91 ALA CB C 13 15.87646734 0.05094613155 . 1 . . . . . 60 ALA CB . 50742 1 361 . 1 . 1 91 91 ALA N N 15 121.8032213 0.05684115475 . 1 . . . . . 60 ALA N . 50742 1 362 . 1 . 1 92 92 MET H H 1 8.134821303 0.006433404997 . 1 . . . . . 61 MET H . 50742 1 363 . 1 . 1 92 92 MET C C 13 175.1066053 0.01582387281 . 1 . . . . . 61 MET C . 50742 1 364 . 1 . 1 92 92 MET CA C 13 54.13171275 0.040165717 . 1 . . . . . 61 MET CA . 50742 1 365 . 1 . 1 92 92 MET CB C 13 36.40623427 0.01657036181 . 1 . . . . . 61 MET CB . 50742 1 366 . 1 . 1 92 92 MET N N 15 116.902787 0.05866917721 . 1 . . . . . 61 MET N . 50742 1 367 . 1 . 1 93 93 GLU H H 1 8.547867792 0.005431584797 . 1 . . . . . 62 GLU H . 50742 1 368 . 1 . 1 93 93 GLU C C 13 178.3753318 0.006132022032 . 1 . . . . . 62 GLU C . 50742 1 369 . 1 . 1 93 93 GLU CA C 13 57.05509006 0.008038011941 . 1 . . . . . 62 GLU CA . 50742 1 370 . 1 . 1 93 93 GLU CB C 13 29.29027703 0.01130611221 . 1 . . . . . 62 GLU CB . 50742 1 371 . 1 . 1 93 93 GLU N N 15 124.0873588 0.06412172222 . 1 . . . . . 62 GLU N . 50742 1 372 . 1 . 1 94 94 LYS H H 1 8.82188423 0.006336897367 . 1 . . . . . 63 LYS H . 50742 1 373 . 1 . 1 94 94 LYS C C 13 178.2667259 0.0001159410699 . 1 . . . . . 63 LYS C . 50742 1 374 . 1 . 1 94 94 LYS CA C 13 60.97070178 0.05585063099 . 1 . . . . . 63 LYS CA . 50742 1 375 . 1 . 1 94 94 LYS CB C 13 31.06642386 0.01115634847 . 1 . . . . . 63 LYS CB . 50742 1 376 . 1 . 1 94 94 LYS N N 15 126.1367519 0.03967917763 . 1 . . . . . 63 LYS N . 50742 1 377 . 1 . 1 95 95 GLY H H 1 8.827033809 0.005086011976 . 1 . . . . . 64 GLY H . 50742 1 378 . 1 . 1 95 95 GLY C C 13 177.7712391 0.03906440497 . 1 . . . . . 64 GLY C . 50742 1 379 . 1 . 1 95 95 GLY CA C 13 46.86241591 0.0254979871 . 1 . . . . . 64 GLY CA . 50742 1 380 . 1 . 1 95 95 GLY N N 15 104.509229 0.04813468937 . 1 . . . . . 64 GLY N . 50742 1 381 . 1 . 1 96 96 LYS H H 1 7.282407117 0.004164387437 . 1 . . . . . 65 LYS H . 50742 1 382 . 1 . 1 96 96 LYS C C 13 179.2721858 0.03452711339 . 1 . . . . . 65 LYS C . 50742 1 383 . 1 . 1 96 96 LYS CA C 13 58.3684134 0.02652857824 . 1 . . . . . 65 LYS CA . 50742 1 384 . 1 . 1 96 96 LYS CB C 13 31.44481208 0.02532593266 . 1 . . . . . 65 LYS CB . 50742 1 385 . 1 . 1 96 96 LYS N N 15 122.356157 0.07627800519 . 1 . . . . . 65 LYS N . 50742 1 386 . 1 . 1 97 97 TYR H H 1 8.27079918 0.007987403186 . 1 . . . . . 66 TYR H . 50742 1 387 . 1 . 1 97 97 TYR C C 13 177.5340155 0 . 1 . . . . . 66 TYR C . 50742 1 388 . 1 . 1 97 97 TYR CA C 13 61.74281352 0.006988251373 . 1 . . . . . 66 TYR CA . 50742 1 389 . 1 . 1 97 97 TYR CB C 13 37.7851217 0.07611868607 . 1 . . . . . 66 TYR CB . 50742 1 390 . 1 . 1 97 97 TYR N N 15 121.4562255 0.04282270603 . 1 . . . . . 66 TYR N . 50742 1 391 . 1 . 1 98 98 VAL H H 1 8.798997451 0.007500288518 . 1 . . . . . 67 VAL H . 50742 1 392 . 1 . 1 98 98 VAL C C 13 177.9784904 0.01906937641 . 1 . . . . . 67 VAL C . 50742 1 393 . 1 . 1 98 98 VAL CA C 13 66.19667377 0.003979748168 . 1 . . . . . 67 VAL CA . 50742 1 394 . 1 . 1 98 98 VAL CB C 13 30.08623927 0 . 1 . . . . . 67 VAL CB . 50742 1 395 . 1 . 1 98 98 VAL N N 15 117.6754336 0.06742145422 . 1 . . . . . 67 VAL N . 50742 1 396 . 1 . 1 99 99 GLY H H 1 7.773444856 0.006326274523 . 1 . . . . . 68 GLY H . 50742 1 397 . 1 . 1 99 99 GLY C C 13 176.817897 0.008969485967 . 1 . . . . . 68 GLY C . 50742 1 398 . 1 . 1 99 99 GLY CA C 13 47.01624064 0.01445706647 . 1 . . . . . 68 GLY CA . 50742 1 399 . 1 . 1 99 99 GLY N N 15 106.4014286 0.08128730078 . 1 . . . . . 68 GLY N . 50742 1 400 . 1 . 1 100 100 GLU H H 1 7.63988805 0.008285716873 . 1 . . . . . 69 GLU H . 50742 1 401 . 1 . 1 100 100 GLU C C 13 178.7800481 0 . 1 . . . . . 69 GLU C . 50742 1 402 . 1 . 1 100 100 GLU CA C 13 58.43297145 0.01439679601 . 1 . . . . . 69 GLU CA . 50742 1 403 . 1 . 1 100 100 GLU CB C 13 28.48428869 0.1272301283 . 1 . . . . . 69 GLU CB . 50742 1 404 . 1 . 1 100 100 GLU N N 15 121.1284629 0.04669320005 . 1 . . . . . 69 GLU N . 50742 1 405 . 1 . 1 101 101 LEU H H 1 7.880571639 0.009792567255 . 1 . . . . . 70 LEU H . 50742 1 406 . 1 . 1 101 101 LEU CA C 13 57.8175726 0.02969510211 . 1 . . . . . 70 LEU CA . 50742 1 407 . 1 . 1 101 101 LEU CB C 13 40.86731056 0.05099601482 . 1 . . . . . 70 LEU CB . 50742 1 408 . 1 . 1 101 101 LEU N N 15 118.2609418 0.05911234284 . 1 . . . . . 70 LEU N . 50742 1 409 . 1 . 1 102 102 ARG H H 1 8.233043127 0.008369202346 . 1 . . . . . 71 ARG H . 50742 1 410 . 1 . 1 102 102 ARG C C 13 178.8781743 0.004664592568 . 1 . . . . . 71 ARG C . 50742 1 411 . 1 . 1 102 102 ARG CA C 13 59.31272469 0.04408603682 . 1 . . . . . 71 ARG CA . 50742 1 412 . 1 . 1 102 102 ARG CB C 13 29.16125073 0.03952935389 . 1 . . . . . 71 ARG CB . 50742 1 413 . 1 . 1 102 102 ARG N N 15 116.5497637 0.04352659639 . 1 . . . . . 71 ARG N . 50742 1 414 . 1 . 1 103 103 LYS H H 1 7.34350566 0.005335503169 . 1 . . . . . 72 LYS H . 50742 1 415 . 1 . 1 103 103 LYS CA C 13 59.60562931 0.04469626408 . 1 . . . . . 72 LYS CA . 50742 1 416 . 1 . 1 103 103 LYS CB C 13 32.41258472 0.07267589052 . 1 . . . . . 72 LYS CB . 50742 1 417 . 1 . 1 103 103 LYS N N 15 117.4944654 0.04008672024 . 1 . . . . . 72 LYS N . 50742 1 418 . 1 . 1 104 104 ALA H H 1 7.584450056 0.006401656826 . 1 . . . . . 73 ALA H . 50742 1 419 . 1 . 1 104 104 ALA C C 13 178.8158904 0.005438459049 . 1 . . . . . 73 ALA C . 50742 1 420 . 1 . 1 104 104 ALA CA C 13 54.34075013 0.006577017983 . 1 . . . . . 73 ALA CA . 50742 1 421 . 1 . 1 104 104 ALA CB C 13 18.17337844 0.09941759557 . 1 . . . . . 73 ALA CB . 50742 1 422 . 1 . 1 104 104 ALA N N 15 117.8044045 0.09586108656 . 1 . . . . . 73 ALA N . 50742 1 423 . 1 . 1 105 105 LEU H H 1 7.949482929 0.005139454623 . 1 . . . . . 74 LEU H . 50742 1 424 . 1 . 1 105 105 LEU C C 13 176.763637 0 . 1 . . . . . 74 LEU C . 50742 1 425 . 1 . 1 105 105 LEU CA C 13 55.11704934 0.05687882621 . 1 . . . . . 74 LEU CA . 50742 1 426 . 1 . 1 105 105 LEU CB C 13 41.07006762 0.01673784305 . 1 . . . . . 74 LEU CB . 50742 1 427 . 1 . 1 105 105 LEU N N 15 110.0885405 0.07179845854 . 1 . . . . . 74 LEU N . 50742 1 428 . 1 . 1 106 106 LEU H H 1 7.135945458 0.01240871261 . 1 . . . . . 75 LEU H . 50742 1 429 . 1 . 1 106 106 LEU C C 13 177.2294664 0 . 1 . . . . . 75 LEU C . 50742 1 430 . 1 . 1 106 106 LEU CA C 13 53.6242218 0.01029055211 . 1 . . . . . 75 LEU CA . 50742 1 431 . 1 . 1 106 106 LEU CB C 13 40.14344741 0.03282551338 . 1 . . . . . 75 LEU CB . 50742 1 432 . 1 . 1 106 106 LEU N N 15 114.0587631 0.04066265843 . 1 . . . . . 75 LEU N . 50742 1 433 . 1 . 1 107 107 SER H H 1 7.45439632 0.003257775844 . 1 . . . . . 76 SER H . 50742 1 434 . 1 . 1 107 107 SER C C 13 175.2795001 0 . 1 . . . . . 76 SER C . 50742 1 435 . 1 . 1 107 107 SER CA C 13 58.99486976 0.03919311979 . 1 . . . . . 76 SER CA . 50742 1 436 . 1 . 1 107 107 SER CB C 13 62.88722584 0.1006840449 . 1 . . . . . 76 SER CB . 50742 1 437 . 1 . 1 107 107 SER N N 15 112.6115064 0.06195564881 . 1 . . . . . 76 SER N . 50742 1 438 . 1 . 1 108 108 GLY H H 1 8.25434777 0.006103143697 . 1 . . . . . 77 GLY H . 50742 1 439 . 1 . 1 108 108 GLY C C 13 174.2174757 0 . 1 . . . . . 77 GLY C . 50742 1 440 . 1 . 1 108 108 GLY CA C 13 45.21248828 0.01138418753 . 1 . . . . . 77 GLY CA . 50742 1 441 . 1 . 1 108 108 GLY N N 15 107.8576131 0.03232867687 . 1 . . . . . 77 GLY N . 50742 1 442 . 1 . 1 109 109 ALA H H 1 8.055168287 0.007766386159 . 1 . . . . . 78 ALA H . 50742 1 443 . 1 . 1 109 109 ALA C C 13 177.9766792 0.01131345156 . 1 . . . . . 78 ALA C . 50742 1 444 . 1 . 1 109 109 ALA CA C 13 52.79417275 0.03720674749 . 1 . . . . . 78 ALA CA . 50742 1 445 . 1 . 1 109 109 ALA CB C 13 19.42155614 0.01776533212 . 1 . . . . . 78 ALA CB . 50742 1 446 . 1 . 1 109 109 ALA N N 15 123.2731964 0.05951042029 . 1 . . . . . 78 ALA N . 50742 1 447 . 1 . 1 110 110 GLY H H 1 8.818476322 0.003937686329 . 1 . . . . . 79 GLY H . 50742 1 448 . 1 . 1 110 110 GLY C C 13 172.9761032 0 . 1 . . . . . 79 GLY C . 50742 1 449 . 1 . 1 110 110 GLY CA C 13 44.23958222 0.01950964404 . 1 . . . . . 79 GLY CA . 50742 1 450 . 1 . 1 110 110 GLY N N 15 109.5442286 0.0795473089 . 1 . . . . . 79 GLY N . 50742 1 451 . 1 . 1 111 111 PRO C C 13 177.3307274 0 . 1 . . . . . 80 PRO C . 50742 1 452 . 1 . 1 111 111 PRO CA C 13 63.93662627 6.743495762e-07 . 1 . . . . . 80 PRO CA . 50742 1 453 . 1 . 1 111 111 PRO CB C 13 31.105563 0.005692919312 . 1 . . . . . 80 PRO CB . 50742 1 454 . 1 . 1 112 112 ALA H H 1 8.306406621 0.005362384853 . 1 . . . . . 81 ALA H . 50742 1 455 . 1 . 1 112 112 ALA C C 13 177.3900589 0.0188392592 . 1 . . . . . 81 ALA C . 50742 1 456 . 1 . 1 112 112 ALA CA C 13 51.61664423 0.03362684869 . 1 . . . . . 81 ALA CA . 50742 1 457 . 1 . 1 112 112 ALA CB C 13 18.4098743 0.06538063809 . 1 . . . . . 81 ALA CB . 50742 1 458 . 1 . 1 112 112 ALA N N 15 119.8226997 0.05717426316 . 1 . . . . . 81 ALA N . 50742 1 459 . 1 . 1 113 113 ASP H H 1 7.784523658 0.007662845709 . 1 . . . . . 82 ASP H . 50742 1 460 . 1 . 1 113 113 ASP C C 13 174.7724725 0.007098167378 . 1 . . . . . 82 ASP C . 50742 1 461 . 1 . 1 113 113 ASP CA C 13 54.24893773 0.02611491429 . 1 . . . . . 82 ASP CA . 50742 1 462 . 1 . 1 113 113 ASP CB C 13 41.43060525 0.002479560238 . 1 . . . . . 82 ASP CB . 50742 1 463 . 1 . 1 113 113 ASP N N 15 119.1202324 0.0634045074 . 1 . . . . . 82 ASP N . 50742 1 464 . 1 . 1 114 114 VAL H H 1 8.000934488 0.002298092892 . 1 . . . . . 83 VAL H . 50742 1 465 . 1 . 1 114 114 VAL C C 13 174.5156922 0.008578021367 . 1 . . . . . 83 VAL C . 50742 1 466 . 1 . 1 114 114 VAL CA C 13 62.52900169 0.01384813565 . 1 . . . . . 83 VAL CA . 50742 1 467 . 1 . 1 114 114 VAL CB C 13 31.90474514 0.04818152367 . 1 . . . . . 83 VAL CB . 50742 1 468 . 1 . 1 114 114 VAL N N 15 120.2954227 0.03796151937 . 1 . . . . . 83 VAL N . 50742 1 469 . 1 . 1 115 115 TYR H H 1 7.886201752 0.007694232562 . 1 . . . . . 84 TYR H . 50742 1 470 . 1 . 1 115 115 TYR C C 13 175.8945218 0.004484671902 . 1 . . . . . 84 TYR C . 50742 1 471 . 1 . 1 115 115 TYR CA C 13 56.13193669 0.03807740243 . 1 . . . . . 84 TYR CA . 50742 1 472 . 1 . 1 115 115 TYR CB C 13 40.32046859 0.05253402345 . 1 . . . . . 84 TYR CB . 50742 1 473 . 1 . 1 115 115 TYR N N 15 120.9612562 0.04386047545 . 1 . . . . . 84 TYR N . 50742 1 474 . 1 . 1 116 116 THR H H 1 8.492412443 0.005099542015 . 1 . . . . . 85 THR H . 50742 1 475 . 1 . 1 116 116 THR C C 13 173.3307821 0.02121400507 . 1 . . . . . 85 THR C . 50742 1 476 . 1 . 1 116 116 THR CA C 13 60.05516085 0.04589916966 . 1 . . . . . 85 THR CA . 50742 1 477 . 1 . 1 116 116 THR CB C 13 70.51588884 0.08473631305 . 1 . . . . . 85 THR CB . 50742 1 478 . 1 . 1 116 116 THR N N 15 114.0185772 0.07234613822 . 1 . . . . . 85 THR N . 50742 1 479 . 1 . 1 117 117 PHE H H 1 8.979502183 0.004016210173 . 1 . . . . . 86 PHE H . 50742 1 480 . 1 . 1 117 117 PHE CA C 13 57.1474339 0.04048655074 . 1 . . . . . 86 PHE CA . 50742 1 481 . 1 . 1 117 117 PHE CB C 13 41.7600848 0.04773172491 . 1 . . . . . 86 PHE CB . 50742 1 482 . 1 . 1 117 117 PHE N N 15 121.2552579 0.05569113262 . 1 . . . . . 86 PHE N . 50742 1 483 . 1 . 1 118 118 ASN H H 1 8.365491794 0.007084760087 . 1 . . . . . 87 ASN H . 50742 1 484 . 1 . 1 118 118 ASN C C 13 172.3449372 0.008307509465 . 1 . . . . . 87 ASN C . 50742 1 485 . 1 . 1 118 118 ASN CA C 13 51.18955039 0.07037321565 . 1 . . . . . 87 ASN CA . 50742 1 486 . 1 . 1 118 118 ASN CB C 13 41.79950219 0.07979618904 . 1 . . . . . 87 ASN CB . 50742 1 487 . 1 . 1 118 118 ASN N N 15 118.2428215 0.07937606686 . 1 . . . . . 87 ASN N . 50742 1 488 . 1 . 1 119 119 PHE H H 1 8.256595652 0.006019428565 . 1 . . . . . 88 PHE H . 50742 1 489 . 1 . 1 119 119 PHE C C 13 173.831551 0.03344145628 . 1 . . . . . 88 PHE C . 50742 1 490 . 1 . 1 119 119 PHE CA C 13 55.00012284 0.05337118933 . 1 . . . . . 88 PHE CA . 50742 1 491 . 1 . 1 119 119 PHE CB C 13 42.5496524 0.04685933831 . 1 . . . . . 88 PHE CB . 50742 1 492 . 1 . 1 119 119 PHE N N 15 120.0496394 0.07535789788 . 1 . . . . . 88 PHE N . 50742 1 493 . 1 . 1 120 120 SER H H 1 7.809383905 0.006504338897 . 1 . . . . . 89 SER H . 50742 1 494 . 1 . 1 120 120 SER C C 13 174.7824992 0.005752157771 . 1 . . . . . 89 SER C . 50742 1 495 . 1 . 1 120 120 SER CA C 13 54.95190986 0.01521080547 . 1 . . . . . 89 SER CA . 50742 1 496 . 1 . 1 120 120 SER CB C 13 62.80323101 0.03299069918 . 1 . . . . . 89 SER CB . 50742 1 497 . 1 . 1 120 120 SER N N 15 121.8987976 0.06471900705 . 1 . . . . . 89 SER N . 50742 1 498 . 1 . 1 121 121 LYS H H 1 8.444299835 0.00879755016 . 1 . . . . . 90 LYS H . 50742 1 499 . 1 . 1 121 121 LYS CA C 13 59.07014066 0.08082628589 . 1 . . . . . 90 LYS CA . 50742 1 500 . 1 . 1 121 121 LYS CB C 13 30.98756077 0.02672946553 . 1 . . . . . 90 LYS CB . 50742 1 501 . 1 . 1 121 121 LYS N N 15 126.5968531 0.03053550599 . 1 . . . . . 90 LYS N . 50742 1 502 . 1 . 1 122 122 GLU H H 1 8.363353313 0.008158992147 . 1 . . . . . 91 GLU H . 50742 1 503 . 1 . 1 122 122 GLU CA C 13 58.8761753 6.743495762e-07 . 1 . . . . . 91 GLU CA . 50742 1 504 . 1 . 1 122 122 GLU CB C 13 28.50546719 0 . 1 . . . . . 91 GLU CB . 50742 1 505 . 1 . 1 122 122 GLU N N 15 117.9180873 0.08485561559 . 1 . . . . . 91 GLU N . 50742 1 506 . 1 . 1 123 123 SER C C 13 173.8858328 0 . 1 . . . . . 92 SER C . 50742 1 507 . 1 . 1 123 123 SER CA C 13 57.32801347 0 . 1 . . . . . 92 SER CA . 50742 1 508 . 1 . 1 123 123 SER CB C 13 63.75157193 0.009958362903 . 1 . . . . . 92 SER CB . 50742 1 509 . 1 . 1 124 124 ALA H H 1 7.815436408 0.005355724176 . 1 . . . . . 93 ALA H . 50742 1 510 . 1 . 1 124 124 ALA C C 13 174.4213191 0.006271142155 . 1 . . . . . 93 ALA C . 50742 1 511 . 1 . 1 124 124 ALA CA C 13 53.0307736 0.0157160719 . 1 . . . . . 93 ALA CA . 50742 1 512 . 1 . 1 124 124 ALA CB C 13 16.62676539 0.04473256101 . 1 . . . . . 93 ALA CB . 50742 1 513 . 1 . 1 124 124 ALA N N 15 123.6692762 0.06197149784 . 1 . . . . . 93 ALA N . 50742 1 514 . 1 . 1 125 125 TYR H H 1 7.160799572 0.00405914502 . 1 . . . . . 94 TYR H . 50742 1 515 . 1 . 1 125 125 TYR C C 13 173.8727341 0.01369353517 . 1 . . . . . 94 TYR C . 50742 1 516 . 1 . 1 125 125 TYR CA C 13 56.94637451 0.02410176122 . 1 . . . . . 94 TYR CA . 50742 1 517 . 1 . 1 125 125 TYR CB C 13 39.92716372 0.01491569867 . 1 . . . . . 94 TYR CB . 50742 1 518 . 1 . 1 125 125 TYR N N 15 117.6347848 0.0679093818 . 1 . . . . . 94 TYR N . 50742 1 519 . 1 . 1 126 126 PHE H H 1 9.0634646 0.006501597977 . 1 . . . . . 95 PHE H . 50742 1 520 . 1 . 1 126 126 PHE C C 13 172.8050172 0 . 1 . . . . . 95 PHE C . 50742 1 521 . 1 . 1 126 126 PHE CA C 13 55.07813175 0.1332386887 . 1 . . . . . 95 PHE CA . 50742 1 522 . 1 . 1 126 126 PHE CB C 13 42.61717347 0.01923859979 . 1 . . . . . 95 PHE CB . 50742 1 523 . 1 . 1 126 126 PHE N N 15 129.4877437 0.06354297742 . 1 . . . . . 95 PHE N . 50742 1 524 . 1 . 1 127 127 PHE H H 1 8.451695647 0.004839809915 . 1 . . . . . 96 PHE H . 50742 1 525 . 1 . 1 127 127 PHE C C 13 172.7261602 0.0284606319 . 1 . . . . . 96 PHE C . 50742 1 526 . 1 . 1 127 127 PHE CA C 13 55.34792198 0.04296779183 . 1 . . . . . 96 PHE CA . 50742 1 527 . 1 . 1 127 127 PHE CB C 13 40.95574748 0.04625886864 . 1 . . . . . 96 PHE CB . 50742 1 528 . 1 . 1 127 127 PHE N N 15 122.0111803 0.03924835511 . 1 . . . . . 96 PHE N . 50742 1 529 . 1 . 1 128 128 PHE H H 1 7.908811268 0.004772392929 . 1 . . . . . 97 PHE H . 50742 1 530 . 1 . 1 128 128 PHE C C 13 173.9873794 0.03258582089 . 1 . . . . . 97 PHE C . 50742 1 531 . 1 . 1 128 128 PHE CA C 13 54.03342287 0.01347051516 . 1 . . . . . 97 PHE CA . 50742 1 532 . 1 . 1 128 128 PHE CB C 13 41.86024256 0.03421759261 . 1 . . . . . 97 PHE CB . 50742 1 533 . 1 . 1 128 128 PHE N N 15 114.7466631 0.05760330409 . 1 . . . . . 97 PHE N . 50742 1 534 . 1 . 1 129 129 GLU H H 1 8.556109499 0.003953217139 . 1 . . . . . 98 GLU H . 50742 1 535 . 1 . 1 129 129 GLU C C 13 174.3253245 0.04423784589 . 1 . . . . . 98 GLU C . 50742 1 536 . 1 . 1 129 129 GLU CA C 13 53.76088247 0.07052070485 . 1 . . . . . 98 GLU CA . 50742 1 537 . 1 . 1 129 129 GLU CB C 13 32.89085875 0.0004655530432 . 1 . . . . . 98 GLU CB . 50742 1 538 . 1 . 1 129 129 GLU N N 15 118.9576831 0.05250652015 . 1 . . . . . 98 GLU N . 50742 1 539 . 1 . 1 130 130 LYS H H 1 8.568817619 0.004970024183 . 1 . . . . . 99 LYS H . 50742 1 540 . 1 . 1 130 130 LYS C C 13 174.7819199 0.005901948173 . 1 . . . . . 99 LYS C . 50742 1 541 . 1 . 1 130 130 LYS CA C 13 54.6979037 0.03127326781 . 1 . . . . . 99 LYS CA . 50742 1 542 . 1 . 1 130 130 LYS CB C 13 35.12911468 0.02996042932 . 1 . . . . . 99 LYS CB . 50742 1 543 . 1 . 1 130 130 LYS N N 15 120.573133 0.06737519008 . 1 . . . . . 99 LYS N . 50742 1 544 . 1 . 1 131 131 ASN H H 1 8.475578234 0.008974885814 . 1 . . . . . 100 ASN H . 50742 1 545 . 1 . 1 131 131 ASN C C 13 174.3472499 0.01101476496 . 1 . . . . . 100 ASN C . 50742 1 546 . 1 . 1 131 131 ASN CA C 13 53.02462538 0.01143522271 . 1 . . . . . 100 ASN CA . 50742 1 547 . 1 . 1 131 131 ASN CB C 13 39.6081144 0.04234911224 . 1 . . . . . 100 ASN CB . 50742 1 548 . 1 . 1 131 131 ASN N N 15 124.0535378 0.03362186884 . 1 . . . . . 100 ASN N . 50742 1 549 . 1 . 1 132 132 LEU H H 1 8.515634678 0.003112422796 . 1 . . . . . 101 LEU H . 50742 1 550 . 1 . 1 132 132 LEU CA C 13 53.62261914 0.03755886711 . 1 . . . . . 101 LEU CA . 50742 1 551 . 1 . 1 132 132 LEU CB C 13 41.68320931 0.01623600224 . 1 . . . . . 101 LEU CB . 50742 1 552 . 1 . 1 132 132 LEU N N 15 125.7636141 0.05038409667 . 1 . . . . . 101 LEU N . 50742 1 553 . 1 . 1 133 133 LYS H H 1 8.473889322 0.002436648064 . 1 . . . . . 102 LYS H . 50742 1 554 . 1 . 1 133 133 LYS C C 13 176.5888904 0.06181400183 . 1 . . . . . 102 LYS C . 50742 1 555 . 1 . 1 133 133 LYS CA C 13 58.83306524 0.01827831793 . 1 . . . . . 102 LYS CA . 50742 1 556 . 1 . 1 133 133 LYS CB C 13 30.1342306 0.01278440516 . 1 . . . . . 102 LYS CB . 50742 1 557 . 1 . 1 133 133 LYS N N 15 120.7957685 0.07856418074 . 1 . . . . . 102 LYS N . 50742 1 558 . 1 . 1 134 134 ASP H H 1 8.458154251 0.004458833753 . 1 . . . . . 103 ASP H . 50742 1 559 . 1 . 1 134 134 ASP C C 13 175.272241 0.00349170162 . 1 . . . . . 103 ASP C . 50742 1 560 . 1 . 1 134 134 ASP CA C 13 54.62110426 0.03073077223 . 1 . . . . . 103 ASP CA . 50742 1 561 . 1 . 1 134 134 ASP CB C 13 40.42035433 0.01097022862 . 1 . . . . . 103 ASP CB . 50742 1 562 . 1 . 1 134 134 ASP N N 15 115.3168899 0.06336809532 . 1 . . . . . 103 ASP N . 50742 1 563 . 1 . 1 135 135 VAL H H 1 7.357379451 0.006319980245 . 1 . . . . . 104 VAL H . 50742 1 564 . 1 . 1 135 135 VAL CA C 13 60.77117598 0.03567242132 . 1 . . . . . 104 VAL CA . 50742 1 565 . 1 . 1 135 135 VAL CB C 13 33.8110868 0.03900041416 . 1 . . . . . 104 VAL CB . 50742 1 566 . 1 . 1 135 135 VAL N N 15 117.3469549 0.06627774181 . 1 . . . . . 104 VAL N . 50742 1 567 . 1 . 1 136 136 SER H H 1 8.046884581 0.003254518985 . 1 . . . . . 105 SER H . 50742 1 568 . 1 . 1 136 136 SER C C 13 173.6035309 0.03696157348 . 1 . . . . . 105 SER C . 50742 1 569 . 1 . 1 136 136 SER CA C 13 56.85970629 0.01920727856 . 1 . . . . . 105 SER CA . 50742 1 570 . 1 . 1 136 136 SER CB C 13 64.81301547 0.0386079817 . 1 . . . . . 105 SER CB . 50742 1 571 . 1 . 1 136 136 SER N N 15 118.3044405 0.0467053911 . 1 . . . . . 105 SER N . 50742 1 572 . 1 . 1 137 137 PHE H H 1 8.492886619 0.005301793919 . 1 . . . . . 106 PHE H . 50742 1 573 . 1 . 1 137 137 PHE C C 13 174.1919661 0.01402165485 . 1 . . . . . 106 PHE C . 50742 1 574 . 1 . 1 137 137 PHE CA C 13 55.61192074 0.0662685455 . 1 . . . . . 106 PHE CA . 50742 1 575 . 1 . 1 137 137 PHE CB C 13 40.56073442 0.0193975214 . 1 . . . . . 106 PHE CB . 50742 1 576 . 1 . 1 137 137 PHE N N 15 120.1347268 0.03985721498 . 1 . . . . . 106 PHE N . 50742 1 577 . 1 . 1 138 138 ARG H H 1 8.606255013 0.004258605921 . 1 . . . . . 107 ARG H . 50742 1 578 . 1 . 1 138 138 ARG C C 13 174.9550443 0.02195277581 . 1 . . . . . 107 ARG C . 50742 1 579 . 1 . 1 138 138 ARG CA C 13 56.4190258 0.02714326862 . 1 . . . . . 107 ARG CA . 50742 1 580 . 1 . 1 138 138 ARG CB C 13 28.80786775 0.03025576621 . 1 . . . . . 107 ARG CB . 50742 1 581 . 1 . 1 138 138 ARG N N 15 124.4462347 0.03273219578 . 1 . . . . . 107 ARG N . 50742 1 582 . 1 . 1 139 139 LEU H H 1 8.09411003 0.006565889037 . 1 . . . . . 108 LEU H . 50742 1 583 . 1 . 1 139 139 LEU C C 13 175.0932549 0.06002938679 . 1 . . . . . 108 LEU C . 50742 1 584 . 1 . 1 139 139 LEU CA C 13 54.52021808 0.06580169125 . 1 . . . . . 108 LEU CA . 50742 1 585 . 1 . 1 139 139 LEU CB C 13 44.19569733 0.09289162435 . 1 . . . . . 108 LEU CB . 50742 1 586 . 1 . 1 139 139 LEU N N 15 125.7370846 0.0459685401 . 1 . . . . . 108 LEU N . 50742 1 587 . 1 . 1 140 140 GLY H H 1 6.318305999 0.00349165725 . 1 . . . . . 109 GLY H . 50742 1 588 . 1 . 1 140 140 GLY C C 13 170.953886 0.04269307173 . 1 . . . . . 109 GLY C . 50742 1 589 . 1 . 1 140 140 GLY CA C 13 44.9462792 0.02232997175 . 1 . . . . . 109 GLY CA . 50742 1 590 . 1 . 1 140 140 GLY N N 15 103.5186768 0.07503994366 . 1 . . . . . 109 GLY N . 50742 1 591 . 1 . 1 141 141 SER H H 1 7.290416154 0.004793279841 . 1 . . . . . 110 SER H . 50742 1 592 . 1 . 1 141 141 SER C C 13 172.565275 0.0519313765 . 1 . . . . . 110 SER C . 50742 1 593 . 1 . 1 141 141 SER CA C 13 56.57745889 0.01203372074 . 1 . . . . . 110 SER CA . 50742 1 594 . 1 . 1 141 141 SER CB C 13 64.14106902 0.02177479148 . 1 . . . . . 110 SER CB . 50742 1 595 . 1 . 1 141 141 SER N N 15 114.6808448 0.0647626401 . 1 . . . . . 110 SER N . 50742 1 596 . 1 . 1 142 142 PHE H H 1 9.304409379 0.004315936047 . 1 . . . . . 111 PHE H . 50742 1 597 . 1 . 1 142 142 PHE C C 13 174.3663765 0 . 1 . . . . . 111 PHE C . 50742 1 598 . 1 . 1 142 142 PHE CA C 13 55.07011243 0.04736631845 . 1 . . . . . 111 PHE CA . 50742 1 599 . 1 . 1 142 142 PHE CB C 13 41.8695412 0.08955361838 . 1 . . . . . 111 PHE CB . 50742 1 600 . 1 . 1 142 142 PHE N N 15 121.197109 0.05759565656 . 1 . . . . . 111 PHE N . 50742 1 601 . 1 . 1 143 143 ASN H H 1 9.139050253 0.003021583997 . 1 . . . . . 112 ASN H . 50742 1 602 . 1 . 1 143 143 ASN C C 13 174.8583152 0.01843889957 . 1 . . . . . 112 ASN C . 50742 1 603 . 1 . 1 143 143 ASN CA C 13 53.43686605 0.1105138197 . 1 . . . . . 112 ASN CA . 50742 1 604 . 1 . 1 143 143 ASN CB C 13 39.23009512 0.01216943327 . 1 . . . . . 112 ASN CB . 50742 1 605 . 1 . 1 143 143 ASN N N 15 121.7615602 0.04613973883 . 1 . . . . . 112 ASN N . 50742 1 606 . 1 . 1 144 144 LEU H H 1 8.718285443 0.009155291389 . 1 . . . . . 113 LEU H . 50742 1 607 . 1 . 1 144 144 LEU C C 13 175.1009499 0.04498323155 . 1 . . . . . 113 LEU C . 50742 1 608 . 1 . 1 144 144 LEU CA C 13 53.16643156 0.1006255441 . 1 . . . . . 113 LEU CA . 50742 1 609 . 1 . 1 144 144 LEU CB C 13 43.04263006 0.02943193628 . 1 . . . . . 113 LEU CB . 50742 1 610 . 1 . 1 144 144 LEU N N 15 122.5932784 0.07033485987 . 1 . . . . . 113 LEU N . 50742 1 611 . 1 . 1 145 145 GLU H H 1 8.914068755 0.01155236718 . 1 . . . . . 114 GLU H . 50742 1 612 . 1 . 1 145 145 GLU C C 13 176.3800269 0.02808834238 . 1 . . . . . 114 GLU C . 50742 1 613 . 1 . 1 145 145 GLU CA C 13 54.72371378 0.04219322198 . 1 . . . . . 114 GLU CA . 50742 1 614 . 1 . 1 145 145 GLU CB C 13 32.05730662 0.09752445579 . 1 . . . . . 114 GLU CB . 50742 1 615 . 1 . 1 145 145 GLU N N 15 117.6283961 0.0952491189 . 1 . . . . . 114 GLU N . 50742 1 616 . 1 . 1 146 146 LYS H H 1 9.003978426 0.004871984728 . 1 . . . . . 115 LYS H . 50742 1 617 . 1 . 1 146 146 LYS C C 13 176.9779559 0.02188551864 . 1 . . . . . 115 LYS C . 50742 1 618 . 1 . 1 146 146 LYS CA C 13 57.25473528 0.1793843497 . 1 . . . . . 115 LYS CA . 50742 1 619 . 1 . 1 146 146 LYS CB C 13 31.98109178 0.07374188126 . 1 . . . . . 115 LYS CB . 50742 1 620 . 1 . 1 146 146 LYS N N 15 125.4319769 0.06502509362 . 1 . . . . . 115 LYS N . 50742 1 621 . 1 . 1 147 147 VAL H H 1 8.149330518 0.007696736983 . 1 . . . . . 116 VAL H . 50742 1 622 . 1 . 1 147 147 VAL C C 13 176.7280082 0.0867437316 . 1 . . . . . 116 VAL C . 50742 1 623 . 1 . 1 147 147 VAL CA C 13 61.18706008 0.05268767881 . 1 . . . . . 116 VAL CA . 50742 1 624 . 1 . 1 147 147 VAL CB C 13 31.28642031 0.04424347542 . 1 . . . . . 116 VAL CB . 50742 1 625 . 1 . 1 147 147 VAL N N 15 124.5611648 0.05325384266 . 1 . . . . . 116 VAL N . 50742 1 626 . 1 . 1 148 148 GLU H H 1 8.728985011 0.00124970612 . 1 . . . . . 117 GLU H . 50742 1 627 . 1 . 1 148 148 GLU C C 13 176.3538994 0.02260056084 . 1 . . . . . 117 GLU C . 50742 1 628 . 1 . 1 148 148 GLU CA C 13 58.15616063 0.06192129086 . 1 . . . . . 117 GLU CA . 50742 1 629 . 1 . 1 148 148 GLU CB C 13 29.11338373 0.0148930281 . 1 . . . . . 117 GLU CB . 50742 1 630 . 1 . 1 148 148 GLU N N 15 124.2174548 0.04665303249 . 1 . . . . . 117 GLU N . 50742 1 631 . 1 . 1 149 149 ASN H H 1 8.09444202 0.00560980857 . 1 . . . . . 118 ASN H . 50742 1 632 . 1 . 1 149 149 ASN C C 13 173.0939779 0 . 1 . . . . . 118 ASN C . 50742 1 633 . 1 . 1 149 149 ASN CA C 13 49.66565006 0 . 1 . . . . . 118 ASN CA . 50742 1 634 . 1 . 1 149 149 ASN CB C 13 37.24650611 0 . 1 . . . . . 118 ASN CB . 50742 1 635 . 1 . 1 149 149 ASN N N 15 114.091391 0.06435076412 . 1 . . . . . 118 ASN N . 50742 1 636 . 1 . 1 150 150 PRO C C 13 177.3408424 0 . 1 . . . . . 119 PRO C . 50742 1 637 . 1 . 1 150 150 PRO CA C 13 64.39739029 0 . 1 . . . . . 119 PRO CA . 50742 1 638 . 1 . 1 150 150 PRO CB C 13 30.82432021 0.04528216349 . 1 . . . . . 119 PRO CB . 50742 1 639 . 1 . 1 151 151 ALA H H 1 8.004795263 0.002833884081 . 1 . . . . . 120 ALA H . 50742 1 640 . 1 . 1 151 151 ALA C C 13 179.2839794 0.03320126849 . 1 . . . . . 120 ALA C . 50742 1 641 . 1 . 1 151 151 ALA CA C 13 55.2709673 0.02301500763 . 1 . . . . . 120 ALA CA . 50742 1 642 . 1 . 1 151 151 ALA CB C 13 18.13257639 0.04019928496 . 1 . . . . . 120 ALA CB . 50742 1 643 . 1 . 1 151 151 ALA N N 15 120.2275695 0.08021086141 . 1 . . . . . 120 ALA N . 50742 1 644 . 1 . 1 152 152 GLU H H 1 7.057836222 0.004496077188 . 1 . . . . . 121 GLU H . 50742 1 645 . 1 . 1 152 152 GLU C C 13 178.8400003 0.0207463818 . 1 . . . . . 121 GLU C . 50742 1 646 . 1 . 1 152 152 GLU CA C 13 58.96921211 0.04770747369 . 1 . . . . . 121 GLU CA . 50742 1 647 . 1 . 1 152 152 GLU CB C 13 29.2320888 0.01954126153 . 1 . . . . . 121 GLU CB . 50742 1 648 . 1 . 1 152 152 GLU N N 15 114.8511888 0.09669724779 . 1 . . . . . 121 GLU N . 50742 1 649 . 1 . 1 153 153 VAL H H 1 6.773848955 0.01158179084 . 1 . . . . . 122 VAL H . 50742 1 650 . 1 . 1 153 153 VAL C C 13 178.5252605 0 . 1 . . . . . 122 VAL C . 50742 1 651 . 1 . 1 153 153 VAL CA C 13 65.11330534 0.07986097838 . 1 . . . . . 122 VAL CA . 50742 1 652 . 1 . 1 153 153 VAL CB C 13 30.97255428 0.04330652785 . 1 . . . . . 122 VAL CB . 50742 1 653 . 1 . 1 153 153 VAL N N 15 118.4601668 0.07389802127 . 1 . . . . . 122 VAL N . 50742 1 654 . 1 . 1 154 154 ILE H H 1 8.190714617 0.005455006086 . 1 . . . . . 123 ILE H . 50742 1 655 . 1 . 1 154 154 ILE C C 13 177.943517 0 . 1 . . . . . 123 ILE C . 50742 1 656 . 1 . 1 154 154 ILE CA C 13 65.25388847 0.01290866894 . 1 . . . . . 123 ILE CA . 50742 1 657 . 1 . 1 154 154 ILE CB C 13 36.36788227 0.06847190335 . 1 . . . . . 123 ILE CB . 50742 1 658 . 1 . 1 154 154 ILE N N 15 120.9526711 0.06976658603 . 1 . . . . . 123 ILE N . 50742 1 659 . 1 . 1 155 155 ARG H H 1 8.617486295 0.009945111255 . 1 . . . . . 124 ARG H . 50742 1 660 . 1 . 1 155 155 ARG C C 13 178.6764714 0 . 1 . . . . . 124 ARG C . 50742 1 661 . 1 . 1 155 155 ARG CA C 13 60.958783 0.006393100978 . 1 . . . . . 124 ARG CA . 50742 1 662 . 1 . 1 155 155 ARG CB C 13 30.83068691 0.03896495385 . 1 . . . . . 124 ARG CB . 50742 1 663 . 1 . 1 155 155 ARG N N 15 117.0823896 0.07312225705 . 1 . . . . . 124 ARG N . 50742 1 664 . 1 . 1 156 156 GLU H H 1 7.598478054 0.005119613911 . 1 . . . . . 125 GLU H . 50742 1 665 . 1 . 1 156 156 GLU C C 13 178.7919175 0 . 1 . . . . . 125 GLU C . 50742 1 666 . 1 . 1 156 156 GLU CA C 13 59.6338915 0.03700554413 . 1 . . . . . 125 GLU CA . 50742 1 667 . 1 . 1 156 156 GLU CB C 13 28.34236027 0.0440728113 . 1 . . . . . 125 GLU CB . 50742 1 668 . 1 . 1 156 156 GLU N N 15 118.1158571 0.0468751391 . 1 . . . . . 125 GLU N . 50742 1 669 . 1 . 1 157 157 LEU H H 1 7.73209556 0.00642457705 . 1 . . . . . 126 LEU H . 50742 1 670 . 1 . 1 157 157 LEU C C 13 178.6186456 0.3649087594 . 1 . . . . . 126 LEU C . 50742 1 671 . 1 . 1 157 157 LEU CA C 13 59.01302406 0.09319697177 . 1 . . . . . 126 LEU CA . 50742 1 672 . 1 . 1 157 157 LEU CB C 13 41.55908388 0.03683663802 . 1 . . . . . 126 LEU CB . 50742 1 673 . 1 . 1 157 157 LEU N N 15 121.5137596 0.09154717611 . 1 . . . . . 126 LEU N . 50742 1 674 . 1 . 1 158 158 ILE H H 1 8.024057252 0.007433491208 . 1 . . . . . 127 ILE H . 50742 1 675 . 1 . 1 158 158 ILE C C 13 177.6969829 0 . 1 . . . . . 127 ILE C . 50742 1 676 . 1 . 1 158 158 ILE CA C 13 65.7080901 0.0457774011 . 1 . . . . . 127 ILE CA . 50742 1 677 . 1 . 1 158 158 ILE CB C 13 36.52931186 0.08136466153 . 1 . . . . . 127 ILE CB . 50742 1 678 . 1 . 1 158 158 ILE N N 15 117.5899914 0.0548738351 . 1 . . . . . 127 ILE N . 50742 1 679 . 1 . 1 159 159 ALA H H 1 8.316815321 0.01286331226 . 1 . . . . . 128 ALA H . 50742 1 680 . 1 . 1 159 159 ALA C C 13 179.1004767 0 . 1 . . . . . 128 ALA C . 50742 1 681 . 1 . 1 159 159 ALA CA C 13 55.66842439 0.07581614846 . 1 . . . . . 128 ALA CA . 50742 1 682 . 1 . 1 159 159 ALA CB C 13 17.66692856 0.03968891155 . 1 . . . . . 128 ALA CB . 50742 1 683 . 1 . 1 159 159 ALA N N 15 120.3606855 0.1165169604 . 1 . . . . . 128 ALA N . 50742 1 684 . 1 . 1 160 160 TYR H H 1 8.066105014 0.003396683969 . 1 . . . . . 129 TYR H . 50742 1 685 . 1 . 1 160 160 TYR C C 13 179.4290025 0 . 1 . . . . . 129 TYR C . 50742 1 686 . 1 . 1 160 160 TYR CA C 13 60.82043599 0.100123084 . 1 . . . . . 129 TYR CA . 50742 1 687 . 1 . 1 160 160 TYR CB C 13 37.04112672 0.00993803548 . 1 . . . . . 129 TYR CB . 50742 1 688 . 1 . 1 160 160 TYR N N 15 117.3969301 0.0595136782 . 1 . . . . . 129 TYR N . 50742 1 689 . 1 . 1 161 161 ALA H H 1 8.216296266 0.004087359107 . 1 . . . . . 130 ALA H . 50742 1 690 . 1 . 1 161 161 ALA C C 13 179.4629797 0.008267863962 . 1 . . . . . 130 ALA C . 50742 1 691 . 1 . 1 161 161 ALA CA C 13 54.88269992 0.1169138396 . 1 . . . . . 130 ALA CA . 50742 1 692 . 1 . 1 161 161 ALA CB C 13 15.90061087 0.03672985457 . 1 . . . . . 130 ALA CB . 50742 1 693 . 1 . 1 161 161 ALA N N 15 124.4109782 0.03403357823 . 1 . . . . . 130 ALA N . 50742 1 694 . 1 . 1 162 162 LEU H H 1 8.54804149 0.003188418977 . 1 . . . . . 131 LEU H . 50742 1 695 . 1 . 1 162 162 LEU C C 13 181.0598087 0 . 1 . . . . . 131 LEU C . 50742 1 696 . 1 . 1 162 162 LEU CA C 13 57.84061231 0.04684233099 . 1 . . . . . 131 LEU CA . 50742 1 697 . 1 . 1 162 162 LEU CB C 13 39.5584253 0.012114665 . 1 . . . . . 131 LEU CB . 50742 1 698 . 1 . 1 162 162 LEU N N 15 116.7824815 0.03674057691 . 1 . . . . . 131 LEU N . 50742 1 699 . 1 . 1 163 163 ASP H H 1 8.591438096 0.002984812921 . 1 . . . . . 132 ASP H . 50742 1 700 . 1 . 1 163 163 ASP C C 13 179.0369718 0 . 1 . . . . . 132 ASP C . 50742 1 701 . 1 . 1 163 163 ASP CA C 13 57.29508683 0.1277389325 . 1 . . . . . 132 ASP CA . 50742 1 702 . 1 . 1 163 163 ASP CB C 13 39.15911532 0.1029916695 . 1 . . . . . 132 ASP CB . 50742 1 703 . 1 . 1 163 163 ASP N N 15 122.5112801 0.03292960736 . 1 . . . . . 132 ASP N . 50742 1 704 . 1 . 1 164 164 THR H H 1 8.000207401 0.01370460162 . 1 . . . . . 133 THR H . 50742 1 705 . 1 . 1 164 164 THR C C 13 177.6047114 0 . 1 . . . . . 133 THR C . 50742 1 706 . 1 . 1 164 164 THR CA C 13 66.6659039 0.008633762383 . 1 . . . . . 133 THR CA . 50742 1 707 . 1 . 1 164 164 THR CB C 13 67.4773738 0.0089712919 . 1 . . . . . 133 THR CB . 50742 1 708 . 1 . 1 164 164 THR N N 15 119.1085313 0.05464660582 . 1 . . . . . 133 THR N . 50742 1 709 . 1 . 1 165 165 ILE H H 1 8.312063829 0.00198365206 . 1 . . . . . 134 ILE H . 50742 1 710 . 1 . 1 165 165 ILE C C 13 177.712188 0 . 1 . . . . . 134 ILE C . 50742 1 711 . 1 . 1 165 165 ILE CA C 13 66.69857717 0.02403950766 . 1 . . . . . 134 ILE CA . 50742 1 712 . 1 . 1 165 165 ILE CB C 13 37.65089354 0.04431074179 . 1 . . . . . 134 ILE CB . 50742 1 713 . 1 . 1 165 165 ILE N N 15 124.430289 0.05747834965 . 1 . . . . . 134 ILE N . 50742 1 714 . 1 . 1 166 166 ALA H H 1 7.77218369 0.00583743334 . 1 . . . . . 135 ALA H . 50742 1 715 . 1 . 1 166 166 ALA C C 13 181.297761 0.05046019908 . 1 . . . . . 135 ALA C . 50742 1 716 . 1 . 1 166 166 ALA CA C 13 55.06908137 0.03508196955 . 1 . . . . . 135 ALA CA . 50742 1 717 . 1 . 1 166 166 ALA CB C 13 17.30816074 0.06153779342 . 1 . . . . . 135 ALA CB . 50742 1 718 . 1 . 1 166 166 ALA N N 15 120.7155964 0.09286799178 . 1 . . . . . 135 ALA N . 50742 1 719 . 1 . 1 167 167 GLU H H 1 8.242244443 0.003332130858 . 1 . . . . . 136 GLU H . 50742 1 720 . 1 . 1 167 167 GLU C C 13 179.7003454 0.0476862745 . 1 . . . . . 136 GLU C . 50742 1 721 . 1 . 1 167 167 GLU CA C 13 58.96665477 0.005241458332 . 1 . . . . . 136 GLU CA . 50742 1 722 . 1 . 1 167 167 GLU CB C 13 28.90991839 0.03678176498 . 1 . . . . . 136 GLU CB . 50742 1 723 . 1 . 1 167 167 GLU N N 15 119.3164278 0.03472329383 . 1 . . . . . 136 GLU N . 50742 1 724 . 1 . 1 168 168 ASN H H 1 8.170116489 0.003079319851 . 1 . . . . . 137 ASN H . 50742 1 725 . 1 . 1 168 168 ASN C C 13 178.1127392 0 . 1 . . . . . 137 ASN C . 50742 1 726 . 1 . 1 168 168 ASN CA C 13 56.46003147 0.05526701785 . 1 . . . . . 137 ASN CA . 50742 1 727 . 1 . 1 168 168 ASN CB C 13 38.77945433 0.01917684709 . 1 . . . . . 137 ASN CB . 50742 1 728 . 1 . 1 168 168 ASN N N 15 117.5945708 0.06520823207 . 1 . . . . . 137 ASN N . 50742 1 729 . 1 . 1 169 169 GLN H H 1 8.70162065 0.007006766692 . 1 . . . . . 138 GLN H . 50742 1 730 . 1 . 1 169 169 GLN C C 13 178.5560999 0.03176925539 . 1 . . . . . 138 GLN C . 50742 1 731 . 1 . 1 169 169 GLN CA C 13 59.0678393 0.08555264276 . 1 . . . . . 138 GLN CA . 50742 1 732 . 1 . 1 169 169 GLN CB C 13 27.34229375 0.01599408577 . 1 . . . . . 138 GLN CB . 50742 1 733 . 1 . 1 169 169 GLN N N 15 121.0433657 0.06134298871 . 1 . . . . . 138 GLN N . 50742 1 734 . 1 . 1 170 170 ALA H H 1 7.860868736 0.002278220436 . 1 . . . . . 139 ALA H . 50742 1 735 . 1 . 1 170 170 ALA C C 13 181.2590823 0 . 1 . . . . . 139 ALA C . 50742 1 736 . 1 . 1 170 170 ALA CA C 13 55.05045619 0.1083099017 . 1 . . . . . 139 ALA CA . 50742 1 737 . 1 . 1 170 170 ALA CB C 13 17.08151875 0.04023826052 . 1 . . . . . 139 ALA CB . 50742 1 738 . 1 . 1 170 170 ALA N N 15 121.9424053 0.04811510586 . 1 . . . . . 139 ALA N . 50742 1 739 . 1 . 1 171 171 LYS H H 1 7.910766922 0.01009892453 . 1 . . . . . 140 LYS H . 50742 1 740 . 1 . 1 171 171 LYS C C 13 179.0194486 0.02448959476 . 1 . . . . . 140 LYS C . 50742 1 741 . 1 . 1 171 171 LYS CA C 13 59.05686663 0.01711577377 . 1 . . . . . 140 LYS CA . 50742 1 742 . 1 . 1 171 171 LYS CB C 13 31.37649335 0 . 1 . . . . . 140 LYS CB . 50742 1 743 . 1 . 1 171 171 LYS N N 15 118.6476034 0.05163560024 . 1 . . . . . 140 LYS N . 50742 1 744 . 1 . 1 172 172 ASN H H 1 8.13957839 0.00485330747 . 1 . . . . . 141 ASN H . 50742 1 745 . 1 . 1 172 172 ASN C C 13 177.5156032 0 . 1 . . . . . 141 ASN C . 50742 1 746 . 1 . 1 172 172 ASN CA C 13 56.97621415 0.08811340353 . 1 . . . . . 141 ASN CA . 50742 1 747 . 1 . 1 172 172 ASN CB C 13 38.28357606 0.007889926006 . 1 . . . . . 141 ASN CB . 50742 1 748 . 1 . 1 172 172 ASN N N 15 118.8166354 0.0583962478 . 1 . . . . . 141 ASN N . 50742 1 749 . 1 . 1 173 173 GLU H H 1 8.15790641 0.005357893088 . 1 . . . . . 142 GLU H . 50742 1 750 . 1 . 1 173 173 GLU C C 13 179.3654558 0.05357278007 . 1 . . . . . 142 GLU C . 50742 1 751 . 1 . 1 173 173 GLU CA C 13 59.3912854 0.02383187853 . 1 . . . . . 142 GLU CA . 50742 1 752 . 1 . 1 173 173 GLU CB C 13 28.6279785 0.005827961908 . 1 . . . . . 142 GLU CB . 50742 1 753 . 1 . 1 173 173 GLU N N 15 119.4344157 0.04792972129 . 1 . . . . . 142 GLU N . 50742 1 754 . 1 . 1 174 174 HIS H H 1 7.732139894 0.002485804029 . 1 . . . . . 143 HIS H . 50742 1 755 . 1 . 1 174 174 HIS C C 13 178.0899812 0.003124545621 . 1 . . . . . 143 HIS C . 50742 1 756 . 1 . 1 174 174 HIS CA C 13 59.45175716 0.04063216148 . 1 . . . . . 143 HIS CA . 50742 1 757 . 1 . 1 174 174 HIS CB C 13 29.29591403 0.06362696538 . 1 . . . . . 143 HIS CB . 50742 1 758 . 1 . 1 174 174 HIS N N 15 117.5774778 0.05133564509 . 1 . . . . . 143 HIS N . 50742 1 759 . 1 . 1 175 175 LEU H H 1 8.344617201 0.003090320426 . 1 . . . . . 144 LEU H . 50742 1 760 . 1 . 1 175 175 LEU C C 13 179.3226941 0 . 1 . . . . . 144 LEU C . 50742 1 761 . 1 . 1 175 175 LEU CA C 13 57.59256624 0.04308266423 . 1 . . . . . 144 LEU CA . 50742 1 762 . 1 . 1 175 175 LEU CB C 13 42.30473338 0.07667459373 . 1 . . . . . 144 LEU CB . 50742 1 763 . 1 . 1 175 175 LEU N N 15 119.3601259 0.05381590466 . 1 . . . . . 144 LEU N . 50742 1 764 . 1 . 1 176 176 GLN H H 1 8.65853141 0.002683796278 . 1 . . . . . 145 GLN H . 50742 1 765 . 1 . 1 176 176 GLN C C 13 178.7156687 0.01338287753 . 1 . . . . . 145 GLN C . 50742 1 766 . 1 . 1 176 176 GLN CA C 13 59.22020999 0.03701392716 . 1 . . . . . 145 GLN CA . 50742 1 767 . 1 . 1 176 176 GLN CB C 13 27.77801706 0.03777090621 . 1 . . . . . 145 GLN CB . 50742 1 768 . 1 . 1 176 176 GLN N N 15 119.0178596 0.04376096382 . 1 . . . . . 145 GLN N . 50742 1 769 . 1 . 1 177 177 LYS H H 1 7.712646229 0.003882048713 . 1 . . . . . 146 LYS H . 50742 1 770 . 1 . 1 177 177 LYS C C 13 180.1191735 0.02002359077 . 1 . . . . . 146 LYS C . 50742 1 771 . 1 . 1 177 177 LYS CA C 13 59.02795593 0.0287038972 . 1 . . . . . 146 LYS CA . 50742 1 772 . 1 . 1 177 177 LYS CB C 13 31.16250503 0.09051564723 . 1 . . . . . 146 LYS CB . 50742 1 773 . 1 . 1 177 177 LYS N N 15 118.8709608 0.03812405749 . 1 . . . . . 146 LYS N . 50742 1 774 . 1 . 1 178 178 GLU H H 1 7.97828812 0.003470747628 . 1 . . . . . 147 GLU H . 50742 1 775 . 1 . 1 178 178 GLU C C 13 178.0161629 0.007432905808 . 1 . . . . . 147 GLU C . 50742 1 776 . 1 . 1 178 178 GLU CA C 13 58.61599447 0.02215430102 . 1 . . . . . 147 GLU CA . 50742 1 777 . 1 . 1 178 178 GLU CB C 13 28.92685838 0.03267461958 . 1 . . . . . 147 GLU CB . 50742 1 778 . 1 . 1 178 178 GLU N N 15 120.4865337 0.04410307039 . 1 . . . . . 147 GLU N . 50742 1 779 . 1 . 1 179 179 ASN H H 1 8.425559078 0.003542446889 . 1 . . . . . 148 ASN H . 50742 1 780 . 1 . 1 179 179 ASN C C 13 177.3802996 0 . 1 . . . . . 148 ASN C . 50742 1 781 . 1 . 1 179 179 ASN CA C 13 56.92325114 0.04863252299 . 1 . . . . . 148 ASN CA . 50742 1 782 . 1 . 1 179 179 ASN CB C 13 38.39550877 0.07002323868 . 1 . . . . . 148 ASN CB . 50742 1 783 . 1 . 1 179 179 ASN N N 15 119.2290755 0.04294452927 . 1 . . . . . 148 ASN N . 50742 1 784 . 1 . 1 180 180 GLU H H 1 8.011816619 0.003435882967 . 1 . . . . . 149 GLU H . 50742 1 785 . 1 . 1 180 180 GLU C C 13 179.3048619 0.02478058526 . 1 . . . . . 149 GLU C . 50742 1 786 . 1 . 1 180 180 GLU CA C 13 59.37338565 0.04054320134 . 1 . . . . . 149 GLU CA . 50742 1 787 . 1 . 1 180 180 GLU CB C 13 28.94571696 0.1015488521 . 1 . . . . . 149 GLU CB . 50742 1 788 . 1 . 1 180 180 GLU N N 15 117.4159784 0.06284500579 . 1 . . . . . 149 GLU N . 50742 1 789 . 1 . 1 181 181 ARG H H 1 7.629441768 0.003786997176 . 1 . . . . . 150 ARG H . 50742 1 790 . 1 . 1 181 181 ARG C C 13 178.477713 0.04683644073 . 1 . . . . . 150 ARG C . 50742 1 791 . 1 . 1 181 181 ARG CA C 13 59.1555325 0.01744136018 . 1 . . . . . 150 ARG CA . 50742 1 792 . 1 . 1 181 181 ARG CB C 13 28.92290486 0.07390765613 . 1 . . . . . 150 ARG CB . 50742 1 793 . 1 . 1 181 181 ARG N N 15 120.0264225 0.03421381174 . 1 . . . . . 150 ARG N . 50742 1 794 . 1 . 1 182 182 LEU H H 1 8.225846757 0.003671928658 . 1 . . . . . 151 LEU H . 50742 1 795 . 1 . 1 182 182 LEU C C 13 179.8547018 0 . 1 . . . . . 151 LEU C . 50742 1 796 . 1 . 1 182 182 LEU CA C 13 57.48665789 0.02729427653 . 1 . . . . . 151 LEU CA . 50742 1 797 . 1 . 1 182 182 LEU CB C 13 42.26946581 0.02292881401 . 1 . . . . . 151 LEU CB . 50742 1 798 . 1 . 1 182 182 LEU N N 15 119.1444414 0.02765057851 . 1 . . . . . 151 LEU N . 50742 1 799 . 1 . 1 183 183 LEU H H 1 8.190240184 0.001258741535 . 1 . . . . . 152 LEU H . 50742 1 800 . 1 . 1 183 183 LEU C C 13 179.3299689 0 . 1 . . . . . 152 LEU C . 50742 1 801 . 1 . 1 183 183 LEU CA C 13 57.39035369 0.03426380661 . 1 . . . . . 152 LEU CA . 50742 1 802 . 1 . 1 183 183 LEU CB C 13 41.29845597 0.0274906408 . 1 . . . . . 152 LEU CB . 50742 1 803 . 1 . 1 183 183 LEU N N 15 118.8928205 0.0358980181 . 1 . . . . . 152 LEU N . 50742 1 804 . 1 . 1 184 184 ARG H H 1 7.792445151 0.002426888137 . 1 . . . . . 153 ARG H . 50742 1 805 . 1 . 1 184 184 ARG C C 13 178.8315102 0.02887689113 . 1 . . . . . 153 ARG C . 50742 1 806 . 1 . 1 184 184 ARG CA C 13 58.87586086 0.04514374718 . 1 . . . . . 153 ARG CA . 50742 1 807 . 1 . 1 184 184 ARG CB C 13 29.1772965 0.04856669587 . 1 . . . . . 153 ARG CB . 50742 1 808 . 1 . 1 184 184 ARG N N 15 119.7024016 0.05840297933 . 1 . . . . . 153 ARG N . 50742 1 809 . 1 . 1 185 185 ASP H H 1 8.140029246 0.005409819679 . 1 . . . . . 154 ASP H . 50742 1 810 . 1 . 1 185 185 ASP C C 13 178.2418305 0.01561578033 . 1 . . . . . 154 ASP C . 50742 1 811 . 1 . 1 185 185 ASP CA C 13 56.60112334 0.05089104724 . 1 . . . . . 154 ASP CA . 50742 1 812 . 1 . 1 185 185 ASP CB C 13 39.33519127 0.02873835927 . 1 . . . . . 154 ASP CB . 50742 1 813 . 1 . 1 185 185 ASP N N 15 119.3767758 0.05673115936 . 1 . . . . . 154 ASP N . 50742 1 814 . 1 . 1 186 186 TRP H H 1 8.320620878 0.002583090842 . 1 . . . . . 155 TRP H . 50742 1 815 . 1 . 1 186 186 TRP C C 13 177.7497371 0.01064304041 . 1 . . . . . 155 TRP C . 50742 1 816 . 1 . 1 186 186 TRP CA C 13 60.03725443 0.05159030368 . 1 . . . . . 155 TRP CA . 50742 1 817 . 1 . 1 186 186 TRP CB C 13 29.09373295 0.01806301743 . 1 . . . . . 155 TRP CB . 50742 1 818 . 1 . 1 186 186 TRP N N 15 120.8439062 0.03963751645 . 1 . . . . . 155 TRP N . 50742 1 819 . 1 . 1 187 187 ASN H H 1 8.382578057 0.003119514813 . 1 . . . . . 156 ASN H . 50742 1 820 . 1 . 1 187 187 ASN C C 13 177.0853778 0.00603481189 . 1 . . . . . 156 ASN C . 50742 1 821 . 1 . 1 187 187 ASN CA C 13 55.23444124 0.02414244075 . 1 . . . . . 156 ASN CA . 50742 1 822 . 1 . 1 187 187 ASN CB C 13 38.36420322 0.004577978365 . 1 . . . . . 156 ASN CB . 50742 1 823 . 1 . 1 187 187 ASN N N 15 117.2087723 0.04725454234 . 1 . . . . . 156 ASN N . 50742 1 824 . 1 . 1 188 188 ASP H H 1 8.035428604 0.002358747922 . 1 . . . . . 157 ASP H . 50742 1 825 . 1 . 1 188 188 ASP C C 13 177.8394824 0.006937454636 . 1 . . . . . 157 ASP C . 50742 1 826 . 1 . 1 188 188 ASP CA C 13 55.91727804 0.02267436236 . 1 . . . . . 157 ASP CA . 50742 1 827 . 1 . 1 188 188 ASP CB C 13 40.71211324 0.01131126162 . 1 . . . . . 157 ASP CB . 50742 1 828 . 1 . 1 188 188 ASP N N 15 119.3852186 0.06463270952 . 1 . . . . . 157 ASP N . 50742 1 829 . 1 . 1 189 189 VAL H H 1 7.678617644 0.002245976713 . 1 . . . . . 158 VAL H . 50742 1 830 . 1 . 1 189 189 VAL C C 13 177.2774217 0.06823794232 . 1 . . . . . 158 VAL C . 50742 1 831 . 1 . 1 189 189 VAL CA C 13 63.50295273 0.1073889627 . 1 . . . . . 158 VAL CA . 50742 1 832 . 1 . 1 189 189 VAL CB C 13 31.30338258 0.0006541379461 . 1 . . . . . 158 VAL CB . 50742 1 833 . 1 . 1 189 189 VAL N N 15 117.0004574 0.02826767906 . 1 . . . . . 158 VAL N . 50742 1 834 . 1 . 1 190 190 GLN H H 1 7.825771239 0.003511451759 . 1 . . . . . 159 GLN H . 50742 1 835 . 1 . 1 190 190 GLN CA C 13 56.47586875 0.00805357983 . 1 . . . . . 159 GLN CA . 50742 1 836 . 1 . 1 190 190 GLN CB C 13 27.94003809 0.01982365941 . 1 . . . . . 159 GLN CB . 50742 1 837 . 1 . 1 190 190 GLN N N 15 119.0911097 0.05432854549 . 1 . . . . . 159 GLN N . 50742 1 838 . 1 . 1 191 191 GLY H H 1 7.946758896 0.00252306788 . 1 . . . . . 160 GLY H . 50742 1 839 . 1 . 1 191 191 GLY C C 13 174.6032466 0.007363688889 . 1 . . . . . 160 GLY C . 50742 1 840 . 1 . 1 191 191 GLY CA C 13 45.48957481 0.001811639101 . 1 . . . . . 160 GLY CA . 50742 1 841 . 1 . 1 191 191 GLY N N 15 107.195883 0.07060191046 . 1 . . . . . 160 GLY N . 50742 1 842 . 1 . 1 192 192 ARG H H 1 7.630751387 0.001553087113 . 1 . . . . . 161 ARG H . 50742 1 843 . 1 . 1 192 192 ARG C C 13 176.1922967 0.01114746853 . 1 . . . . . 161 ARG C . 50742 1 844 . 1 . 1 192 192 ARG CA C 13 56.06757589 0.0237247621 . 1 . . . . . 161 ARG CA . 50742 1 845 . 1 . 1 192 192 ARG CB C 13 29.68168292 0.005082022116 . 1 . . . . . 161 ARG CB . 50742 1 846 . 1 . 1 192 192 ARG N N 15 118.8154306 0.03912280885 . 1 . . . . . 161 ARG N . 50742 1 847 . 1 . 1 193 193 PHE H H 1 7.88736787 0.002396683924 . 1 . . . . . 162 PHE H . 50742 1 848 . 1 . 1 193 193 PHE C C 13 175.7058063 0.0006034942703 . 1 . . . . . 162 PHE C . 50742 1 849 . 1 . 1 193 193 PHE CA C 13 57.18884952 0.04184444987 . 1 . . . . . 162 PHE CA . 50742 1 850 . 1 . 1 193 193 PHE CB C 13 38.87509736 0.002855855408 . 1 . . . . . 162 PHE CB . 50742 1 851 . 1 . 1 193 193 PHE N N 15 118.9867015 0.05092170617 . 1 . . . . . 162 PHE N . 50742 1 852 . 1 . 1 194 194 GLU H H 1 8.086831242 0.002000571402 . 1 . . . . . 163 GLU H . 50742 1 853 . 1 . 1 194 194 GLU C C 13 175.3664877 0.006854543155 . 1 . . . . . 163 GLU C . 50742 1 854 . 1 . 1 194 194 GLU CA C 13 56.23951766 0.01249290237 . 1 . . . . . 163 GLU CA . 50742 1 855 . 1 . 1 194 194 GLU CB C 13 29.77310427 0.01721979174 . 1 . . . . . 163 GLU CB . 50742 1 856 . 1 . 1 194 194 GLU N N 15 121.5426904 0.02688660226 . 1 . . . . . 163 GLU N . 50742 1 857 . 1 . 1 195 195 LYS H H 1 7.764966406 0.0023613292 . 1 . . . . . 164 LYS H . 50742 1 858 . 1 . 1 195 195 LYS C C 13 181.3750665 0 . 1 . . . . . 164 LYS C . 50742 1 859 . 1 . 1 195 195 LYS CA C 13 57.46480313 0.01031148764 . 1 . . . . . 164 LYS CA . 50742 1 860 . 1 . 1 195 195 LYS CB C 13 32.83183688 0.02560049462 . 1 . . . . . 164 LYS CB . 50742 1 861 . 1 . 1 195 195 LYS N N 15 126.5226686 0.03391705445 . 1 . . . . . 164 LYS N . 50742 1 stop_ save_