data_25495 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25495 _Entry.Title ; Structure and dynamics of the acidosis-resistant a162H mutant of the switch region of troponin I bound to the regulatory domain of troponin C ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-02-20 _Entry.Accession_date 2015-02-20 _Entry.Last_release_date 2015-06-01 _Entry.Original_release_date 2015-06-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details ; The relaxation data was obtained using a chimera protein that contains the acidosis-resistant a162H mutant of the switch region of troponin I attached to the regulatory domain of troponin C through a flexible linker. See Pineda-Sanabria et al (2014) ACS Chem. Biol. 9, 2121-2130 for reference. ; _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Sandra 'Pineda Sanabria' . E . 25495 2 Ian Robertson . M. . 25495 3 Brian Sykes . D. . 25495 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25495 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Protein/peptide . 25495 acidosis . 25495 'contraction enhancenment' . 25495 'contraction regulation' . 25495 troponin . 25495 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25495 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 239 25495 '15N chemical shifts' 83 25495 '1H chemical shifts' 731 25495 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 . . 2016-01-20 2015-02-20 original BMRB 'update entry citation' 25495 1 . . 2015-06-01 2015-02-20 original author 'original release' 25495 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MZP 'BMRB Entry Tracking System' 25495 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25495 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25996354 _Citation.Full_citation . _Citation.Title ; Structure and dynamics of the acidosis-resistant A162H mutant of the switch region of troponin I bound to the regulatory domain of troponin C ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 54 _Citation.Journal_issue 23 _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 3583 _Citation.Page_last 3593 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sandra 'Pineda Sanabria' . E . 25495 1 2 Ian Robertson . M. . 25495 1 3 Brian Sykes . D. . 25495 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25495 _Assembly.ID 1 _Assembly.Name cNTnC-cTnIA162H _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; The structure corresponds to the acidosis-resistant a162H mutant of the switch region of troponin I bound to the regulatory domain of troponin C. The relaxation data was obtained using cChimeraA162H, a chimera protein that contains the acidosis-resistant a162H mutant of the switch region of troponin I attached to the regulatory domain of troponin C through a flexible linker. See Pineda-Sanabria et al (2014) ACS Chem. Biol. 9, 2121-2130 for reference on the wildtype cChimera protein. ; _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 entity_1 1 $cNTnC A . yes native no no . . . 25495 1 2 entity_2 2 $cTnIA162H B . yes 'partially disordered' no no . . . 25495 1 3 entity_3 3 $entity_CA C . no native no no . . . 25495 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordinate single . 1 . 1 ASP 65 65 OD1 . 3 . 3 CA 1 1 CA . . . . . . . . . . 25495 1 2 coordinate single . 1 . 1 GLU 76 76 OE2 . 3 . 3 CA 1 1 CA . . . . . . . . . . 25495 1 3 coordinate single . 1 . 1 ASP 67 67 OD2 . 3 . 3 CA 1 1 CA . . . . . . . . . . 25495 1 4 coordinate single . 1 . 1 GLU 76 76 OE1 . 3 . 3 CA 1 1 CA . . . . . . . . . . 25495 1 5 coordinate single . 1 . 1 ASP 65 65 OD2 . 3 . 3 CA 1 1 CA . . . . . . . . . . 25495 1 6 coordinate single . 1 . 1 SER 69 69 OG . 3 . 3 CA 1 1 CA . . . . . . . . . . 25495 1 7 coordinate single . 1 . 1 ASP 67 67 OD1 . 3 . 3 CA 1 1 CA . . . . . . . . . . 25495 1 8 coordinate single . 1 . 1 THR 71 71 O . 3 . 3 CA 1 1 CA . . . . . . . . . . 25495 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 1J1E . . X-ray . 'Contains the structure of the wild type cTnI peptide that is mutated in this study' . 25495 1 yes PDB 1MXL . . 'solution NMR' . 'Contains the structure of the wild type cTnI peptide that is mutated in this study' . 25495 1 yes PDB 1YTZ . . X-ray . 'Contains the structure of the wild type sTnI peptide that the cTnI peptide mimics in this study.' . 25495 1 yes PDB 2MKP . . 'solution NMR' . 'The structure of cNTnC bound to sTnI that resembles the cNTnC-cTnIA162H complex in this study.' . 25495 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 'Protein-protein, Hydrophobic, Noncovalent' 25495 1 2 1 3 Coordination 25495 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Regulation of muscle contraction' 25495 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cNTnC _Entity.Sf_category entity _Entity.Sf_framecode cNTnC _Entity.Entry_ID 25495 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cNTnC _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDDIYKAAVEQLTEEQKNEF KAAFDIFVLGAEDGCISTKE LGKVMRMLGQNPTPEELQEM IDEVDEDGSGTVDFDEFLVM MVRCMKDDS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10070.361 _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 BMRB 25035 . cChimeraX . . . . . . . . . . . . . . 25495 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Regulation of muscle contraction' 25495 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 25495 1 2 . ASP . 25495 1 3 . ASP . 25495 1 4 . ILE . 25495 1 5 . TYR . 25495 1 6 . LYS . 25495 1 7 . ALA . 25495 1 8 . ALA . 25495 1 9 . VAL . 25495 1 10 . GLU . 25495 1 11 . GLN . 25495 1 12 . LEU . 25495 1 13 . THR . 25495 1 14 . GLU . 25495 1 15 . GLU . 25495 1 16 . GLN . 25495 1 17 . LYS . 25495 1 18 . ASN . 25495 1 19 . GLU . 25495 1 20 . PHE . 25495 1 21 . LYS . 25495 1 22 . ALA . 25495 1 23 . ALA . 25495 1 24 . PHE . 25495 1 25 . ASP . 25495 1 26 . ILE . 25495 1 27 . PHE . 25495 1 28 . VAL . 25495 1 29 . LEU . 25495 1 30 . GLY . 25495 1 31 . ALA . 25495 1 32 . GLU . 25495 1 33 . ASP . 25495 1 34 . GLY . 25495 1 35 . CYS . 25495 1 36 . ILE . 25495 1 37 . SER . 25495 1 38 . THR . 25495 1 39 . LYS . 25495 1 40 . GLU . 25495 1 41 . LEU . 25495 1 42 . GLY . 25495 1 43 . LYS . 25495 1 44 . VAL . 25495 1 45 . MET . 25495 1 46 . ARG . 25495 1 47 . MET . 25495 1 48 . LEU . 25495 1 49 . GLY . 25495 1 50 . GLN . 25495 1 51 . ASN . 25495 1 52 . PRO . 25495 1 53 . THR . 25495 1 54 . PRO . 25495 1 55 . GLU . 25495 1 56 . GLU . 25495 1 57 . LEU . 25495 1 58 . GLN . 25495 1 59 . GLU . 25495 1 60 . MET . 25495 1 61 . ILE . 25495 1 62 . ASP . 25495 1 63 . GLU . 25495 1 64 . VAL . 25495 1 65 . ASP . 25495 1 66 . GLU . 25495 1 67 . ASP . 25495 1 68 . GLY . 25495 1 69 . SER . 25495 1 70 . GLY . 25495 1 71 . THR . 25495 1 72 . VAL . 25495 1 73 . ASP . 25495 1 74 . PHE . 25495 1 75 . ASP . 25495 1 76 . GLU . 25495 1 77 . PHE . 25495 1 78 . LEU . 25495 1 79 . VAL . 25495 1 80 . MET . 25495 1 81 . MET . 25495 1 82 . VAL . 25495 1 83 . ARG . 25495 1 84 . CYS . 25495 1 85 . MET . 25495 1 86 . LYS . 25495 1 87 . ASP . 25495 1 88 . ASP . 25495 1 89 . SER . 25495 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 25495 1 . ASP 2 2 25495 1 . ASP 3 3 25495 1 . ILE 4 4 25495 1 . TYR 5 5 25495 1 . LYS 6 6 25495 1 . ALA 7 7 25495 1 . ALA 8 8 25495 1 . VAL 9 9 25495 1 . GLU 10 10 25495 1 . GLN 11 11 25495 1 . LEU 12 12 25495 1 . THR 13 13 25495 1 . GLU 14 14 25495 1 . GLU 15 15 25495 1 . GLN 16 16 25495 1 . LYS 17 17 25495 1 . ASN 18 18 25495 1 . GLU 19 19 25495 1 . PHE 20 20 25495 1 . LYS 21 21 25495 1 . ALA 22 22 25495 1 . ALA 23 23 25495 1 . PHE 24 24 25495 1 . ASP 25 25 25495 1 . ILE 26 26 25495 1 . PHE 27 27 25495 1 . VAL 28 28 25495 1 . LEU 29 29 25495 1 . GLY 30 30 25495 1 . ALA 31 31 25495 1 . GLU 32 32 25495 1 . ASP 33 33 25495 1 . GLY 34 34 25495 1 . CYS 35 35 25495 1 . ILE 36 36 25495 1 . SER 37 37 25495 1 . THR 38 38 25495 1 . LYS 39 39 25495 1 . GLU 40 40 25495 1 . LEU 41 41 25495 1 . GLY 42 42 25495 1 . LYS 43 43 25495 1 . VAL 44 44 25495 1 . MET 45 45 25495 1 . ARG 46 46 25495 1 . MET 47 47 25495 1 . LEU 48 48 25495 1 . GLY 49 49 25495 1 . GLN 50 50 25495 1 . ASN 51 51 25495 1 . PRO 52 52 25495 1 . THR 53 53 25495 1 . PRO 54 54 25495 1 . GLU 55 55 25495 1 . GLU 56 56 25495 1 . LEU 57 57 25495 1 . GLN 58 58 25495 1 . GLU 59 59 25495 1 . MET 60 60 25495 1 . ILE 61 61 25495 1 . ASP 62 62 25495 1 . GLU 63 63 25495 1 . VAL 64 64 25495 1 . ASP 65 65 25495 1 . GLU 66 66 25495 1 . ASP 67 67 25495 1 . GLY 68 68 25495 1 . SER 69 69 25495 1 . GLY 70 70 25495 1 . THR 71 71 25495 1 . VAL 72 72 25495 1 . ASP 73 73 25495 1 . PHE 74 74 25495 1 . ASP 75 75 25495 1 . GLU 76 76 25495 1 . PHE 77 77 25495 1 . LEU 78 78 25495 1 . VAL 79 79 25495 1 . MET 80 80 25495 1 . MET 81 81 25495 1 . VAL 82 82 25495 1 . ARG 83 83 25495 1 . CYS 84 84 25495 1 . MET 85 85 25495 1 . LYS 86 86 25495 1 . ASP 87 87 25495 1 . ASP 88 88 25495 1 . SER 89 89 25495 1 stop_ save_ save_cTnIA162H _Entity.Sf_category entity _Entity.Sf_framecode cTnIA162H _Entity.Entry_ID 25495 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name cTnIA162H _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID I _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RRVRISADAMMQALLGARHK ESLDLRA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation A162H _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3072.655 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 144 ARG . 25495 2 2 145 ARG . 25495 2 3 146 VAL . 25495 2 4 147 ARG . 25495 2 5 148 ILE . 25495 2 6 149 SER . 25495 2 7 150 ALA . 25495 2 8 151 ASP . 25495 2 9 152 ALA . 25495 2 10 153 MET . 25495 2 11 154 MET . 25495 2 12 155 GLN . 25495 2 13 156 ALA . 25495 2 14 157 LEU . 25495 2 15 158 LEU . 25495 2 16 159 GLY . 25495 2 17 160 ALA . 25495 2 18 161 ARG . 25495 2 19 162 HIS . 25495 2 20 163 LYS . 25495 2 21 164 GLU . 25495 2 22 165 SER . 25495 2 23 166 LEU . 25495 2 24 167 ASP . 25495 2 25 168 LEU . 25495 2 26 169 ARG . 25495 2 27 170 ALA . 25495 2 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 . ARG 1 1 25495 2 . ARG 2 2 25495 2 . VAL 3 3 25495 2 . ARG 4 4 25495 2 . ILE 5 5 25495 2 . SER 6 6 25495 2 . ALA 7 7 25495 2 . ASP 8 8 25495 2 . ALA 9 9 25495 2 . MET 10 10 25495 2 . MET 11 11 25495 2 . GLN 12 12 25495 2 . ALA 13 13 25495 2 . LEU 14 14 25495 2 . LEU 15 15 25495 2 . GLY 16 16 25495 2 . ALA 17 17 25495 2 . ARG 18 18 25495 2 . HIS 19 19 25495 2 . LYS 20 20 25495 2 . GLU 21 21 25495 2 . SER 22 22 25495 2 . LEU 23 23 25495 2 . ASP 24 24 25495 2 . LEU 25 25 25495 2 . ARG 26 26 25495 2 . ALA 27 27 25495 2 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 25495 _Entity.ID 3 _Entity.BMRB_code CA _Entity.Name entity_CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 25495 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 25495 3 CA 'Three letter code' 25495 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CA $chem_comp_CA 25495 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25495 _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 $cNTnC . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25495 1 2 2 $cTnIA162H . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 25495 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 25495 _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 $cNTnC . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET3a-cNTnC . . . 25495 1 2 2 $cTnIA162H . 'obtained from a vendor' . . . . . . . . . . . . . . . . 25495 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 25495 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 25495 CA InChI=1S/Ca/q+2 InChI InChI 1.03 25495 CA [Ca++] SMILES CACTVS 3.341 25495 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 25495 CA [Ca+2] SMILES ACDLabs 10.04 25495 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 25495 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25495 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 25495 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25495 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 25495 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25495 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 cNTnC [U-15N] . . 1 $cNTnC . . 0.9 0.8 1 mM . . . . 25495 1 2 cTnIA162H 'natural abundance' . . 2 $cTnIA162H . . 3.6 3.2 4 mM . . . . 25495 1 3 Calcium 'natural abundance' . . 3 $entity_CA . . 10 . . mM . . . . 25495 1 4 imidazole 'natural abundance' . . . . . . 10 . . mM . . . . 25495 1 5 DSS [U-2H] . . . . . . 0.25 . . mM . . . . 25495 1 6 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 25495 1 7 'Potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25495 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25495 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 cNTnC '[U-13C; U-15N]' . . 1 $cNTnC . . 0.9 0.8 1 mM . . . . 25495 2 2 cTnIA162H 'natural abundance' . . 2 $cTnIA162H . . 3.6 3.2 4 mM . . . . 25495 2 3 Calcium 'natural abundance' . . 3 $entity_CA . . 10 . . mM . . . . 25495 2 4 imidazole 'natural abundance' . . . . . . 10 . . mM . . . . 25495 2 5 DSS [U-2H] . . . . . . 0.25 . . mM . . . . 25495 2 6 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 25495 2 7 'Potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25495 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 25495 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 cNTnC '[U-13C; U-15N]' . . 1 $cNTnC . . 0.9 0.8 1 mM . . . . 25495 3 2 cTnIA162H 'natural abundance' . . 2 $cTnIA162H . . 3.6 3.2 4 mM . . . . 25495 3 3 Calcium 'natural abundance' . . 3 $entity_CA . . 10 . . mM . . . . 25495 3 4 imidazole 'natural abundance' . . . . . . 10 . . mM . . . . 25495 3 5 DSS [U-2H] . . . . . . 0.25 . . mM . . . . 25495 3 6 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 25495 3 7 'Potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25495 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 25495 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 cNTnC [U-15N] . . 1 $cNTnC . . 0.9 0.8 1 mM . . . . 25495 4 2 cTnIA162H 'natural abundance' . . 2 $cTnIA162H . . 3.6 3.2 4 mM . . . . 25495 4 3 Calcium 'natural abundance' . . 3 $entity_CA . . 10 . . mM . . . . 25495 4 4 imidazole 'natural abundance' . . . . . . 10 . . mM . . . . 25495 4 5 DSS [U-2H] . . . . . . 0.25 . . mM . . . . 25495 4 6 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 25495 4 7 'Potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25495 4 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 25495 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.12 . M 25495 1 pH 6.1 . pH 25495 1 pressure 1 . atm 25495 1 temperature 303 . K 25495 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 25495 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 25495 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25495 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25495 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25495 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25495 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 25495 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25495 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25495 3 stop_ save_ save_NMRViewJ _Software.Sf_category software _Software.Sf_framecode NMRViewJ _Software.Entry_ID 25495 _Software.ID 4 _Software.Name NMRViewJ _Software.Version 8.2.33 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 25495 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25495 4 'data analysis' 25495 4 'peak picking' 25495 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25495 _Software.ID 5 _Software.Name X-PLOR_NIH _Software.Version 2.35 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25495 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25495 5 'structure solution' 25495 5 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 25495 _Software.ID 6 _Software.Name PSVS _Software.Version 1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 25495 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID validation 25495 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25495 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25495 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 25495 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25495 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 500 . . . 25495 1 2 spectrometer_2 Varian INOVA . 600 . . . 25495 1 3 spectrometer_3 Varian INOVA . 800 . . . 25495 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25495 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25495 1 2 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25495 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25495 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25495 1 5 '3D H(CCO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25495 1 6 '3D C(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25495 1 7 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25495 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25495 1 9 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25495 1 10 '2D DQF-COSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25495 1 11 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25495 1 12 '2D 1H-1H COSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25495 1 13 '13C-15N filtered TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25495 1 14 '13C-15N filtered NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25495 1 15 Chmqcnoesy-Cfilt no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25495 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25495 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25495 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25495 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25495 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25495 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25495 1 2 '3D HNCACB' . . . 25495 1 3 '3D CBCA(CO)NH' . . . 25495 1 5 '3D H(CCO)NH' . . . 25495 1 6 '3D C(CO)NH' . . . 25495 1 7 '3D HNHA' . . . 25495 1 8 '3D 1H-15N NOESY' . . . 25495 1 9 '3D 1H-13C NOESY aliphatic' . . . 25495 1 10 '2D DQF-COSY' . . . 25495 1 11 '2D 1H-1H NOESY' . . . 25495 1 12 '2D 1H-1H COSY' . . . 25495 1 13 '13C-15N filtered TOCSY' . . . 25495 1 14 '13C-15N filtered NOESY' . . . 25495 1 15 Chmqcnoesy-Cfilt . . . 25495 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASP HA H 1 4.656 0.0164 . 1 . . . C 2 ASP HA . 25495 1 2 . 1 1 2 2 ASP HB2 H 1 2.683 0.0090 . 2 . . . C 2 ASP HB2 . 25495 1 3 . 1 1 2 2 ASP HB3 H 1 2.698 0.0000 . 2 . . . C 2 ASP HB3 . 25495 1 4 . 1 1 2 2 ASP CA C 13 54.796 0.0000 . 1 . . . C 2 ASP CA . 25495 1 5 . 1 1 2 2 ASP CB C 13 41.624 0.0000 . 1 . . . C 2 ASP CB . 25495 1 6 . 1 1 3 3 ASP H H 1 8.509 0.0041 . 1 . . . C 3 ASP H . 25495 1 7 . 1 1 3 3 ASP HA H 1 4.489 0.0057 . 1 . . . C 3 ASP HA . 25495 1 8 . 1 1 3 3 ASP HB2 H 1 2.704 0.0089 . 2 . . . C 3 ASP HB2 . 25495 1 9 . 1 1 3 3 ASP HB3 H 1 2.699 0.0051 . 2 . . . C 3 ASP HB3 . 25495 1 10 . 1 1 3 3 ASP CA C 13 55.825 0.0682 . 1 . . . C 3 ASP CA . 25495 1 11 . 1 1 3 3 ASP CB C 13 41.421 0.1084 . 1 . . . C 3 ASP CB . 25495 1 12 . 1 1 3 3 ASP N N 15 122.846 0.0608 . 1 . . . C 3 ASP N . 25495 1 13 . 1 1 4 4 ILE H H 1 8.227 0.0036 . 1 . . . C 4 ILE H . 25495 1 14 . 1 1 4 4 ILE HA H 1 3.916 0.0071 . 1 . . . C 4 ILE HA . 25495 1 15 . 1 1 4 4 ILE HB H 1 1.650 0.0098 . 1 . . . C 4 ILE HB . 25495 1 16 . 1 1 4 4 ILE HG12 H 1 0.581 0.0062 . 2 . . . C 4 ILE HG12 . 25495 1 17 . 1 1 4 4 ILE HG13 H 1 0.618 0.0280 . 2 . . . C 4 ILE HG13 . 25495 1 18 . 1 1 4 4 ILE HG21 H 1 0.900 0.0109 . 1 . . . C 4 ILE HG21 . 25495 1 19 . 1 1 4 4 ILE HG22 H 1 0.900 0.0109 . 1 . . . C 4 ILE HG22 . 25495 1 20 . 1 1 4 4 ILE HG23 H 1 0.900 0.0109 . 1 . . . C 4 ILE HG23 . 25495 1 21 . 1 1 4 4 ILE HD11 H 1 0.675 0.0048 . 1 . . . C 4 ILE HD11 . 25495 1 22 . 1 1 4 4 ILE HD12 H 1 0.675 0.0048 . 1 . . . C 4 ILE HD12 . 25495 1 23 . 1 1 4 4 ILE HD13 H 1 0.675 0.0048 . 1 . . . C 4 ILE HD13 . 25495 1 24 . 1 1 4 4 ILE CA C 13 63.695 0.0266 . 1 . . . C 4 ILE CA . 25495 1 25 . 1 1 4 4 ILE CB C 13 37.856 0.0106 . 1 . . . C 4 ILE CB . 25495 1 26 . 1 1 4 4 ILE N N 15 119.356 0.0438 . 1 . . . C 4 ILE N . 25495 1 27 . 1 1 5 5 TYR H H 1 7.639 0.0025 . 1 . . . C 5 TYR H . 25495 1 28 . 1 1 5 5 TYR HA H 1 4.411 0.0160 . 1 . . . C 5 TYR HA . 25495 1 29 . 1 1 5 5 TYR HB2 H 1 2.933 0.0040 . 2 . . . C 5 TYR HB2 . 25495 1 30 . 1 1 5 5 TYR HB3 H 1 3.068 0.0163 . 2 . . . C 5 TYR HB3 . 25495 1 31 . 1 1 5 5 TYR HD2 H 1 7.058 0.0069 . 3 . . . C 5 TYR HD2 . 25495 1 32 . 1 1 5 5 TYR HE2 H 1 6.834 0.0040 . 3 . . . C 5 TYR HE2 . 25495 1 33 . 1 1 5 5 TYR CA C 13 60.139 0.0000 . 1 . . . C 5 TYR CA . 25495 1 34 . 1 1 5 5 TYR CB C 13 37.788 0.0393 . 1 . . . C 5 TYR CB . 25495 1 35 . 1 1 5 5 TYR N N 15 121.143 0.0353 . 1 . . . C 5 TYR N . 25495 1 36 . 1 1 6 6 LYS H H 1 7.929 0.0059 . 1 . . . C 6 LYS H . 25495 1 37 . 1 1 6 6 LYS HA H 1 3.989 0.0077 . 1 . . . C 6 LYS HA . 25495 1 38 . 1 1 6 6 LYS HB2 H 1 1.876 0.0125 . 2 . . . C 6 LYS HB2 . 25495 1 39 . 1 1 6 6 LYS HB3 H 1 1.872 0.0013 . 2 . . . C 6 LYS HB3 . 25495 1 40 . 1 1 6 6 LYS HG2 H 1 1.402 0.0072 . 2 . . . C 6 LYS HG2 . 25495 1 41 . 1 1 6 6 LYS HG3 H 1 1.522 0.0080 . 2 . . . C 6 LYS HG3 . 25495 1 42 . 1 1 6 6 LYS HD2 H 1 1.719 0.0064 . 2 . . . C 6 LYS HD2 . 25495 1 43 . 1 1 6 6 LYS HE2 H 1 3.007 0.0023 . 2 . . . C 6 LYS HE2 . 25495 1 44 . 1 1 6 6 LYS CA C 13 59.578 0.0000 . 1 . . . C 6 LYS CA . 25495 1 45 . 1 1 6 6 LYS CB C 13 32.319 0.0000 . 1 . . . C 6 LYS CB . 25495 1 46 . 1 1 6 6 LYS CG C 13 25.305 0.0000 . 1 . . . C 6 LYS CG . 25495 1 47 . 1 1 6 6 LYS CD C 13 29.190 0.0000 . 1 . . . C 6 LYS CD . 25495 1 48 . 1 1 6 6 LYS N N 15 120.843 0.0677 . 1 . . . C 6 LYS N . 25495 1 49 . 1 1 7 7 ALA H H 1 7.934 0.0118 . 1 . . . C 7 ALA H . 25495 1 50 . 1 1 7 7 ALA HA H 1 4.144 0.0155 . 1 . . . C 7 ALA HA . 25495 1 51 . 1 1 7 7 ALA HB1 H 1 1.400 0.0035 . 1 . . . C 7 ALA HB1 . 25495 1 52 . 1 1 7 7 ALA HB2 H 1 1.400 0.0035 . 1 . . . C 7 ALA HB2 . 25495 1 53 . 1 1 7 7 ALA HB3 H 1 1.400 0.0035 . 1 . . . C 7 ALA HB3 . 25495 1 54 . 1 1 7 7 ALA CA C 13 54.651 0.0000 . 1 . . . C 7 ALA CA . 25495 1 55 . 1 1 7 7 ALA CB C 13 17.978 0.0823 . 1 . . . C 7 ALA CB . 25495 1 56 . 1 1 7 7 ALA N N 15 120.497 0.1526 . 1 . . . C 7 ALA N . 25495 1 57 . 1 1 8 8 ALA H H 1 7.479 0.0043 . 1 . . . C 8 ALA H . 25495 1 58 . 1 1 8 8 ALA HA H 1 4.182 0.0082 . 1 . . . C 8 ALA HA . 25495 1 59 . 1 1 8 8 ALA HB1 H 1 1.574 0.0074 . 1 . . . C 8 ALA HB1 . 25495 1 60 . 1 1 8 8 ALA HB2 H 1 1.574 0.0074 . 1 . . . C 8 ALA HB2 . 25495 1 61 . 1 1 8 8 ALA HB3 H 1 1.574 0.0074 . 1 . . . C 8 ALA HB3 . 25495 1 62 . 1 1 8 8 ALA CA C 13 54.675 0.0154 . 1 . . . C 8 ALA CA . 25495 1 63 . 1 1 8 8 ALA CB C 13 18.473 0.0216 . 1 . . . C 8 ALA CB . 25495 1 64 . 1 1 8 8 ALA N N 15 119.953 0.0749 . 1 . . . C 8 ALA N . 25495 1 65 . 1 1 9 9 VAL H H 1 8.030 0.0097 . 1 . . . C 9 VAL H . 25495 1 66 . 1 1 9 9 VAL HA H 1 3.561 0.0096 . 1 . . . C 9 VAL HA . 25495 1 67 . 1 1 9 9 VAL HB H 1 2.219 0.0123 . 1 . . . C 9 VAL HB . 25495 1 68 . 1 1 9 9 VAL HG11 H 1 0.946 0.0187 . 2 . . . C 9 VAL HG11 . 25495 1 69 . 1 1 9 9 VAL HG12 H 1 0.946 0.0187 . 2 . . . C 9 VAL HG12 . 25495 1 70 . 1 1 9 9 VAL HG13 H 1 0.946 0.0187 . 2 . . . C 9 VAL HG13 . 25495 1 71 . 1 1 9 9 VAL HG21 H 1 1.013 0.0000 . 2 . . . C 9 VAL HG21 . 25495 1 72 . 1 1 9 9 VAL HG22 H 1 1.013 0.0000 . 2 . . . C 9 VAL HG22 . 25495 1 73 . 1 1 9 9 VAL HG23 H 1 1.013 0.0000 . 2 . . . C 9 VAL HG23 . 25495 1 74 . 1 1 9 9 VAL CA C 13 66.248 0.0388 . 1 . . . C 9 VAL CA . 25495 1 75 . 1 1 9 9 VAL CB C 13 32.064 0.0000 . 1 . . . C 9 VAL CB . 25495 1 76 . 1 1 9 9 VAL CG1 C 13 22.172 0.0000 . 2 . . . C 9 VAL CG1 . 25495 1 77 . 1 1 9 9 VAL CG2 C 13 23.341 0.0000 . 2 . . . C 9 VAL CG2 . 25495 1 78 . 1 1 9 9 VAL N N 15 119.227 0.0450 . 1 . . . C 9 VAL N . 25495 1 79 . 1 1 10 10 GLU H H 1 7.763 0.0041 . 1 . . . C 10 GLU H . 25495 1 80 . 1 1 10 10 GLU HA H 1 4.117 0.0107 . 1 . . . C 10 GLU HA . 25495 1 81 . 1 1 10 10 GLU HB2 H 1 2.149 0.0013 . 2 . . . C 10 GLU HB2 . 25495 1 82 . 1 1 10 10 GLU HB3 H 1 2.164 0.0000 . 2 . . . C 10 GLU HB3 . 25495 1 83 . 1 1 10 10 GLU HG2 H 1 2.350 0.0172 . 2 . . . C 10 GLU HG2 . 25495 1 84 . 1 1 10 10 GLU HG3 H 1 2.465 0.0101 . 2 . . . C 10 GLU HG3 . 25495 1 85 . 1 1 10 10 GLU CA C 13 58.360 0.0282 . 1 . . . C 10 GLU CA . 25495 1 86 . 1 1 10 10 GLU CB C 13 29.549 0.1087 . 1 . . . C 10 GLU CB . 25495 1 87 . 1 1 10 10 GLU CG C 13 36.426 0.0000 . 1 . . . C 10 GLU CG . 25495 1 88 . 1 1 10 10 GLU N N 15 118.451 0.1369 . 1 . . . C 10 GLU N . 25495 1 89 . 1 1 11 11 GLN H H 1 7.405 0.0042 . 1 . . . C 11 GLN H . 25495 1 90 . 1 1 11 11 GLN HA H 1 4.306 0.0080 . 1 . . . C 11 GLN HA . 25495 1 91 . 1 1 11 11 GLN HB2 H 1 2.080 0.0134 . 2 . . . C 11 GLN HB2 . 25495 1 92 . 1 1 11 11 GLN HB3 H 1 2.350 0.0082 . 2 . . . C 11 GLN HB3 . 25495 1 93 . 1 1 11 11 GLN HG2 H 1 2.485 0.0070 . 2 . . . C 11 GLN HG2 . 25495 1 94 . 1 1 11 11 GLN HG3 H 1 2.483 0.0075 . 2 . . . C 11 GLN HG3 . 25495 1 95 . 1 1 11 11 GLN CA C 13 55.612 0.0385 . 1 . . . C 11 GLN CA . 25495 1 96 . 1 1 11 11 GLN CB C 13 29.388 0.1612 . 1 . . . C 11 GLN CB . 25495 1 97 . 1 1 11 11 GLN CG C 13 34.132 0.0000 . 1 . . . C 11 GLN CG . 25495 1 98 . 1 1 11 11 GLN N N 15 114.938 0.0525 . 1 . . . C 11 GLN N . 25495 1 99 . 1 1 12 12 LEU H H 1 7.385 0.0035 . 1 . . . C 12 LEU H . 25495 1 100 . 1 1 12 12 LEU HA H 1 4.531 0.0023 . 1 . . . C 12 LEU HA . 25495 1 101 . 1 1 12 12 LEU HB2 H 1 1.431 0.0108 . 2 . . . C 12 LEU HB2 . 25495 1 102 . 1 1 12 12 LEU HB3 H 1 1.430 0.0049 . 2 . . . C 12 LEU HB3 . 25495 1 103 . 1 1 12 12 LEU HG H 1 2.171 0.0064 . 1 . . . C 12 LEU HG . 25495 1 104 . 1 1 12 12 LEU HD11 H 1 0.958 0.0000 . 2 . . . C 12 LEU HD11 . 25495 1 105 . 1 1 12 12 LEU HD12 H 1 0.958 0.0000 . 2 . . . C 12 LEU HD12 . 25495 1 106 . 1 1 12 12 LEU HD13 H 1 0.958 0.0000 . 2 . . . C 12 LEU HD13 . 25495 1 107 . 1 1 12 12 LEU HD21 H 1 0.976 0.0118 . 2 . . . C 12 LEU HD21 . 25495 1 108 . 1 1 12 12 LEU HD22 H 1 0.976 0.0118 . 2 . . . C 12 LEU HD22 . 25495 1 109 . 1 1 12 12 LEU HD23 H 1 0.976 0.0118 . 2 . . . C 12 LEU HD23 . 25495 1 110 . 1 1 12 12 LEU CA C 13 55.320 0.0473 . 1 . . . C 12 LEU CA . 25495 1 111 . 1 1 12 12 LEU CB C 13 43.126 0.0506 . 1 . . . C 12 LEU CB . 25495 1 112 . 1 1 12 12 LEU CG C 13 27.290 0.0000 . 1 . . . C 12 LEU CG . 25495 1 113 . 1 1 12 12 LEU CD1 C 13 23.067 0.0000 . 2 . . . C 12 LEU CD1 . 25495 1 114 . 1 1 12 12 LEU N N 15 120.828 0.0720 . 1 . . . C 12 LEU N . 25495 1 115 . 1 1 13 13 THR H H 1 8.930 0.0054 . 1 . . . C 13 THR H . 25495 1 116 . 1 1 13 13 THR HA H 1 4.445 0.0057 . 1 . . . C 13 THR HA . 25495 1 117 . 1 1 13 13 THR HB H 1 4.829 0.0036 . 1 . . . C 13 THR HB . 25495 1 118 . 1 1 13 13 THR HG21 H 1 1.399 0.0103 . 1 . . . C 13 THR HG21 . 25495 1 119 . 1 1 13 13 THR HG22 H 1 1.399 0.0103 . 1 . . . C 13 THR HG22 . 25495 1 120 . 1 1 13 13 THR HG23 H 1 1.399 0.0103 . 1 . . . C 13 THR HG23 . 25495 1 121 . 1 1 13 13 THR CA C 13 60.804 0.0926 . 1 . . . C 13 THR CA . 25495 1 122 . 1 1 13 13 THR CB C 13 71.151 0.1061 . 1 . . . C 13 THR CB . 25495 1 123 . 1 1 13 13 THR CG2 C 13 21.994 0.0000 . 1 . . . C 13 THR CG2 . 25495 1 124 . 1 1 13 13 THR N N 15 113.928 0.0614 . 1 . . . C 13 THR N . 25495 1 125 . 1 1 14 14 GLU H H 1 9.028 0.0075 . 1 . . . C 14 GLU H . 25495 1 126 . 1 1 14 14 GLU HA H 1 3.988 0.0135 . 1 . . . C 14 GLU HA . 25495 1 127 . 1 1 14 14 GLU HB2 H 1 2.055 0.0048 . 2 . . . C 14 GLU HB2 . 25495 1 128 . 1 1 14 14 GLU HB3 H 1 2.077 0.0000 . 2 . . . C 14 GLU HB3 . 25495 1 129 . 1 1 14 14 GLU HG2 H 1 2.375 0.0003 . 2 . . . C 14 GLU HG2 . 25495 1 130 . 1 1 14 14 GLU HG3 H 1 2.370 0.0000 . 2 . . . C 14 GLU HG3 . 25495 1 131 . 1 1 14 14 GLU CA C 13 59.958 0.1005 . 1 . . . C 14 GLU CA . 25495 1 132 . 1 1 14 14 GLU CB C 13 29.275 0.0226 . 1 . . . C 14 GLU CB . 25495 1 133 . 1 1 14 14 GLU CG C 13 36.048 0.0000 . 1 . . . C 14 GLU CG . 25495 1 134 . 1 1 14 14 GLU N N 15 121.720 0.0505 . 1 . . . C 14 GLU N . 25495 1 135 . 1 1 15 15 GLU H H 1 8.651 0.0054 . 1 . . . C 15 GLU H . 25495 1 136 . 1 1 15 15 GLU HA H 1 4.063 0.0083 . 1 . . . C 15 GLU HA . 25495 1 137 . 1 1 15 15 GLU HB2 H 1 1.942 0.0110 . 2 . . . C 15 GLU HB2 . 25495 1 138 . 1 1 15 15 GLU HB3 H 1 2.062 0.0093 . 2 . . . C 15 GLU HB3 . 25495 1 139 . 1 1 15 15 GLU HG2 H 1 2.308 0.0194 . 2 . . . C 15 GLU HG2 . 25495 1 140 . 1 1 15 15 GLU HG3 H 1 2.368 0.0286 . 2 . . . C 15 GLU HG3 . 25495 1 141 . 1 1 15 15 GLU CA C 13 60.335 0.0557 . 1 . . . C 15 GLU CA . 25495 1 142 . 1 1 15 15 GLU CB C 13 29.160 0.0747 . 1 . . . C 15 GLU CB . 25495 1 143 . 1 1 15 15 GLU CG C 13 36.733 0.0000 . 1 . . . C 15 GLU CG . 25495 1 144 . 1 1 15 15 GLU N N 15 117.744 0.0724 . 1 . . . C 15 GLU N . 25495 1 145 . 1 1 16 16 GLN H H 1 7.872 0.0053 . 1 . . . C 16 GLN H . 25495 1 146 . 1 1 16 16 GLN HA H 1 3.812 0.0069 . 1 . . . C 16 GLN HA . 25495 1 147 . 1 1 16 16 GLN HB2 H 1 1.612 0.0096 . 2 . . . C 16 GLN HB2 . 25495 1 148 . 1 1 16 16 GLN HB3 H 1 2.415 0.0059 . 2 . . . C 16 GLN HB3 . 25495 1 149 . 1 1 16 16 GLN HG2 H 1 2.226 0.0082 . 2 . . . C 16 GLN HG2 . 25495 1 150 . 1 1 16 16 GLN HG3 H 1 2.424 0.0000 . 2 . . . C 16 GLN HG3 . 25495 1 151 . 1 1 16 16 GLN CA C 13 59.109 0.0429 . 1 . . . C 16 GLN CA . 25495 1 152 . 1 1 16 16 GLN CB C 13 29.391 0.0186 . 1 . . . C 16 GLN CB . 25495 1 153 . 1 1 16 16 GLN CG C 13 35.037 0.0000 . 1 . . . C 16 GLN CG . 25495 1 154 . 1 1 16 16 GLN N N 15 119.476 0.1030 . 1 . . . C 16 GLN N . 25495 1 155 . 1 1 17 17 LYS H H 1 8.572 0.0070 . 1 . . . C 17 LYS H . 25495 1 156 . 1 1 17 17 LYS HA H 1 4.011 0.0080 . 1 . . . C 17 LYS HA . 25495 1 157 . 1 1 17 17 LYS HB2 H 1 1.781 0.0000 . 2 . . . C 17 LYS HB2 . 25495 1 158 . 1 1 17 17 LYS HB3 H 1 2.033 0.0142 . 2 . . . C 17 LYS HB3 . 25495 1 159 . 1 1 17 17 LYS HG2 H 1 1.465 0.0065 . 2 . . . C 17 LYS HG2 . 25495 1 160 . 1 1 17 17 LYS HG3 H 1 1.763 0.0086 . 2 . . . C 17 LYS HG3 . 25495 1 161 . 1 1 17 17 LYS HD2 H 1 1.780 0.0124 . 2 . . . C 17 LYS HD2 . 25495 1 162 . 1 1 17 17 LYS HE2 H 1 2.947 0.0191 . 2 . . . C 17 LYS HE2 . 25495 1 163 . 1 1 17 17 LYS CA C 13 61.873 0.0894 . 1 . . . C 17 LYS CA . 25495 1 164 . 1 1 17 17 LYS CB C 13 32.149 0.0318 . 1 . . . C 17 LYS CB . 25495 1 165 . 1 1 17 17 LYS CG C 13 27.436 0.0000 . 1 . . . C 17 LYS CG . 25495 1 166 . 1 1 17 17 LYS CD C 13 29.333 0.0000 . 1 . . . C 17 LYS CD . 25495 1 167 . 1 1 17 17 LYS CE C 13 41.826 0.0000 . 1 . . . C 17 LYS CE . 25495 1 168 . 1 1 17 17 LYS N N 15 118.609 0.0715 . 1 . . . C 17 LYS N . 25495 1 169 . 1 1 18 18 ASN H H 1 8.581 0.0074 . 1 . . . C 18 ASN H . 25495 1 170 . 1 1 18 18 ASN HA H 1 4.564 0.0091 . 1 . . . C 18 ASN HA . 25495 1 171 . 1 1 18 18 ASN HB2 H 1 2.818 0.0053 . 2 . . . C 18 ASN HB2 . 25495 1 172 . 1 1 18 18 ASN HB3 H 1 2.991 0.0046 . 2 . . . C 18 ASN HB3 . 25495 1 173 . 1 1 18 18 ASN HD21 H 1 7.017 0.0000 . 2 . . . C 18 ASN HD21 . 25495 1 174 . 1 1 18 18 ASN HD22 H 1 7.634 0.0000 . 2 . . . C 18 ASN HD22 . 25495 1 175 . 1 1 18 18 ASN CA C 13 56.022 0.0143 . 1 . . . C 18 ASN CA . 25495 1 176 . 1 1 18 18 ASN CB C 13 37.884 0.0394 . 1 . . . C 18 ASN CB . 25495 1 177 . 1 1 18 18 ASN N N 15 117.908 0.0753 . 1 . . . C 18 ASN N . 25495 1 178 . 1 1 19 19 GLU H H 1 7.993 0.0042 . 1 . . . C 19 GLU H . 25495 1 179 . 1 1 19 19 GLU HA H 1 4.178 0.0024 . 1 . . . C 19 GLU HA . 25495 1 180 . 1 1 19 19 GLU HB3 H 1 1.604 0.0045 . 2 . . . C 19 GLU HB3 . 25495 1 181 . 1 1 19 19 GLU HG2 H 1 2.227 0.0039 . 2 . . . C 19 GLU HG2 . 25495 1 182 . 1 1 19 19 GLU HG3 H 1 2.423 0.0109 . 2 . . . C 19 GLU HG3 . 25495 1 183 . 1 1 19 19 GLU CA C 13 59.926 0.0138 . 1 . . . C 19 GLU CA . 25495 1 184 . 1 1 19 19 GLU CB C 13 29.004 0.0292 . 1 . . . C 19 GLU CB . 25495 1 185 . 1 1 19 19 GLU CG C 13 36.246 0.0000 . 1 . . . C 19 GLU CG . 25495 1 186 . 1 1 19 19 GLU N N 15 123.446 0.0480 . 1 . . . C 19 GLU N . 25495 1 187 . 1 1 20 20 PHE H H 1 8.528 0.0079 . 1 . . . C 20 PHE H . 25495 1 188 . 1 1 20 20 PHE HA H 1 4.922 0.0095 . 1 . . . C 20 PHE HA . 25495 1 189 . 1 1 20 20 PHE HB2 H 1 3.483 0.0051 . 2 . . . C 20 PHE HB2 . 25495 1 190 . 1 1 20 20 PHE HB3 H 1 3.469 0.0000 . 2 . . . C 20 PHE HB3 . 25495 1 191 . 1 1 20 20 PHE HD2 H 1 7.245 0.0106 . 3 . . . C 20 PHE HD2 . 25495 1 192 . 1 1 20 20 PHE HE2 H 1 7.238 0.0121 . 3 . . . C 20 PHE HE2 . 25495 1 193 . 1 1 20 20 PHE CA C 13 59.844 0.0538 . 1 . . . C 20 PHE CA . 25495 1 194 . 1 1 20 20 PHE CB C 13 37.902 0.0834 . 1 . . . C 20 PHE CB . 25495 1 195 . 1 1 20 20 PHE N N 15 117.821 0.1001 . 1 . . . C 20 PHE N . 25495 1 196 . 1 1 21 21 LYS H H 1 8.929 0.0042 . 1 . . . C 21 LYS H . 25495 1 197 . 1 1 21 21 LYS HA H 1 4.029 0.0081 . 1 . . . C 21 LYS HA . 25495 1 198 . 1 1 21 21 LYS HB2 H 1 1.749 0.0101 . 2 . . . C 21 LYS HB2 . 25495 1 199 . 1 1 21 21 LYS HB3 H 1 2.047 0.0107 . 2 . . . C 21 LYS HB3 . 25495 1 200 . 1 1 21 21 LYS HG2 H 1 1.166 0.0072 . 2 . . . C 21 LYS HG2 . 25495 1 201 . 1 1 21 21 LYS HG3 H 1 1.170 0.0014 . 2 . . . C 21 LYS HG3 . 25495 1 202 . 1 1 21 21 LYS HD2 H 1 0.407 0.0043 . 2 . . . C 21 LYS HD2 . 25495 1 203 . 1 1 21 21 LYS HD3 H 1 1.481 0.0051 . 2 . . . C 21 LYS HD3 . 25495 1 204 . 1 1 21 21 LYS HE2 H 1 2.661 0.0209 . 2 . . . C 21 LYS HE2 . 25495 1 205 . 1 1 21 21 LYS HE3 H 1 2.729 0.0144 . 2 . . . C 21 LYS HE3 . 25495 1 206 . 1 1 21 21 LYS CA C 13 58.695 0.0481 . 1 . . . C 21 LYS CA . 25495 1 207 . 1 1 21 21 LYS CB C 13 31.651 0.0499 . 1 . . . C 21 LYS CB . 25495 1 208 . 1 1 21 21 LYS CG C 13 24.209 0.0000 . 1 . . . C 21 LYS CG . 25495 1 209 . 1 1 21 21 LYS CD C 13 27.194 0.0000 . 1 . . . C 21 LYS CD . 25495 1 210 . 1 1 21 21 LYS CE C 13 41.670 0.0000 . 1 . . . C 21 LYS CE . 25495 1 211 . 1 1 21 21 LYS N N 15 122.656 0.1089 . 1 . . . C 21 LYS N . 25495 1 212 . 1 1 22 22 ALA H H 1 7.799 0.0057 . 1 . . . C 22 ALA H . 25495 1 213 . 1 1 22 22 ALA HA H 1 4.206 0.0053 . 1 . . . C 22 ALA HA . 25495 1 214 . 1 1 22 22 ALA HB1 H 1 1.576 0.0062 . 1 . . . C 22 ALA HB1 . 25495 1 215 . 1 1 22 22 ALA HB2 H 1 1.576 0.0062 . 1 . . . C 22 ALA HB2 . 25495 1 216 . 1 1 22 22 ALA HB3 H 1 1.576 0.0062 . 1 . . . C 22 ALA HB3 . 25495 1 217 . 1 1 22 22 ALA CA C 13 55.100 0.0000 . 1 . . . C 22 ALA CA . 25495 1 218 . 1 1 22 22 ALA CB C 13 17.866 0.0000 . 1 . . . C 22 ALA CB . 25495 1 219 . 1 1 22 22 ALA N N 15 121.479 0.1050 . 1 . . . C 22 ALA N . 25495 1 220 . 1 1 23 23 ALA HA H 1 4.083 0.0138 . 1 . . . C 23 ALA HA . 25495 1 221 . 1 1 23 23 ALA HB1 H 1 1.826 0.0196 . 1 . . . C 23 ALA HB1 . 25495 1 222 . 1 1 23 23 ALA HB2 H 1 1.826 0.0196 . 1 . . . C 23 ALA HB2 . 25495 1 223 . 1 1 23 23 ALA HB3 H 1 1.826 0.0196 . 1 . . . C 23 ALA HB3 . 25495 1 224 . 1 1 23 23 ALA CA C 13 55.161 0.0000 . 1 . . . C 23 ALA CA . 25495 1 225 . 1 1 23 23 ALA CB C 13 18.997 0.0227 . 1 . . . C 23 ALA CB . 25495 1 226 . 1 1 24 24 PHE H H 1 9.053 0.0132 . 1 . . . C 24 PHE H . 25495 1 227 . 1 1 24 24 PHE HA H 1 3.473 0.0087 . 1 . . . C 24 PHE HA . 25495 1 228 . 1 1 24 24 PHE HB2 H 1 3.009 0.0129 . 2 . . . C 24 PHE HB2 . 25495 1 229 . 1 1 24 24 PHE HB3 H 1 3.250 0.0060 . 2 . . . C 24 PHE HB3 . 25495 1 230 . 1 1 24 24 PHE HD1 H 1 7.598 0.0018 . 3 . . . C 24 PHE HD1 . 25495 1 231 . 1 1 24 24 PHE HE1 H 1 7.210 0.0097 . 3 . . . C 24 PHE HE1 . 25495 1 232 . 1 1 24 24 PHE HZ H 1 7.598 0.0018 . 1 . . . C 24 PHE HZ . 25495 1 233 . 1 1 24 24 PHE CA C 13 62.426 0.0587 . 1 . . . C 24 PHE CA . 25495 1 234 . 1 1 24 24 PHE CB C 13 39.779 0.0734 . 1 . . . C 24 PHE CB . 25495 1 235 . 1 1 24 24 PHE N N 15 121.493 0.1206 . 1 . . . C 24 PHE N . 25495 1 236 . 1 1 25 25 ASP H H 1 8.512 0.0037 . 1 . . . C 25 ASP H . 25495 1 237 . 1 1 25 25 ASP HA H 1 4.229 0.0065 . 1 . . . C 25 ASP HA . 25495 1 238 . 1 1 25 25 ASP HB2 H 1 2.522 0.0076 . 2 . . . C 25 ASP HB2 . 25495 1 239 . 1 1 25 25 ASP HB3 H 1 2.763 0.0059 . 2 . . . C 25 ASP HB3 . 25495 1 240 . 1 1 25 25 ASP CA C 13 57.025 0.0412 . 1 . . . C 25 ASP CA . 25495 1 241 . 1 1 25 25 ASP CB C 13 39.863 0.0147 . 1 . . . C 25 ASP CB . 25495 1 242 . 1 1 25 25 ASP N N 15 116.518 0.0990 . 1 . . . C 25 ASP N . 25495 1 243 . 1 1 26 26 ILE H H 1 7.221 0.0055 . 1 . . . C 26 ILE H . 25495 1 244 . 1 1 26 26 ILE HA H 1 3.785 0.0063 . 1 . . . C 26 ILE HA . 25495 1 245 . 1 1 26 26 ILE HB H 1 1.972 0.0149 . 1 . . . C 26 ILE HB . 25495 1 246 . 1 1 26 26 ILE HG12 H 1 1.230 0.0094 . 2 . . . C 26 ILE HG12 . 25495 1 247 . 1 1 26 26 ILE HG13 H 1 1.700 0.0073 . 2 . . . C 26 ILE HG13 . 25495 1 248 . 1 1 26 26 ILE HG21 H 1 0.825 0.0081 . 1 . . . C 26 ILE HG21 . 25495 1 249 . 1 1 26 26 ILE HG22 H 1 0.825 0.0081 . 1 . . . C 26 ILE HG22 . 25495 1 250 . 1 1 26 26 ILE HG23 H 1 0.825 0.0081 . 1 . . . C 26 ILE HG23 . 25495 1 251 . 1 1 26 26 ILE HD11 H 1 0.839 0.0099 . 1 . . . C 26 ILE HD11 . 25495 1 252 . 1 1 26 26 ILE HD12 H 1 0.839 0.0099 . 1 . . . C 26 ILE HD12 . 25495 1 253 . 1 1 26 26 ILE HD13 H 1 0.839 0.0099 . 1 . . . C 26 ILE HD13 . 25495 1 254 . 1 1 26 26 ILE CA C 13 63.688 0.0000 . 1 . . . C 26 ILE CA . 25495 1 255 . 1 1 26 26 ILE CB C 13 37.954 0.0000 . 1 . . . C 26 ILE CB . 25495 1 256 . 1 1 26 26 ILE N N 15 119.213 0.0226 . 1 . . . C 26 ILE N . 25495 1 257 . 1 1 27 27 PHE H H 1 8.287 0.0070 . 1 . . . C 27 PHE H . 25495 1 258 . 1 1 27 27 PHE HA H 1 4.738 0.0000 . 1 . . . C 27 PHE HA . 25495 1 259 . 1 1 27 27 PHE HB2 H 1 2.824 0.0016 . 2 . . . C 27 PHE HB2 . 25495 1 260 . 1 1 27 27 PHE HB3 H 1 3.122 0.0123 . 2 . . . C 27 PHE HB3 . 25495 1 261 . 1 1 27 27 PHE CA C 13 60.009 0.0000 . 1 . . . C 27 PHE CA . 25495 1 262 . 1 1 27 27 PHE CB C 13 40.310 0.0000 . 1 . . . C 27 PHE CB . 25495 1 263 . 1 1 27 27 PHE N N 15 123.265 0.0484 . 1 . . . C 27 PHE N . 25495 1 264 . 1 1 28 28 VAL H H 1 7.544 0.0039 . 1 . . . C 28 VAL H . 25495 1 265 . 1 1 28 28 VAL HA H 1 3.973 0.0123 . 1 . . . C 28 VAL HA . 25495 1 266 . 1 1 28 28 VAL HB H 1 1.898 0.0078 . 1 . . . C 28 VAL HB . 25495 1 267 . 1 1 28 28 VAL HG11 H 1 0.005 0.0226 . 2 . . . C 28 VAL HG11 . 25495 1 268 . 1 1 28 28 VAL HG12 H 1 0.005 0.0226 . 2 . . . C 28 VAL HG12 . 25495 1 269 . 1 1 28 28 VAL HG13 H 1 0.005 0.0226 . 2 . . . C 28 VAL HG13 . 25495 1 270 . 1 1 28 28 VAL HG21 H 1 0.582 0.0063 . 2 . . . C 28 VAL HG21 . 25495 1 271 . 1 1 28 28 VAL HG22 H 1 0.582 0.0063 . 2 . . . C 28 VAL HG22 . 25495 1 272 . 1 1 28 28 VAL HG23 H 1 0.582 0.0063 . 2 . . . C 28 VAL HG23 . 25495 1 273 . 1 1 28 28 VAL CA C 13 61.298 0.0676 . 1 . . . C 28 VAL CA . 25495 1 274 . 1 1 28 28 VAL CB C 13 31.579 0.0434 . 1 . . . C 28 VAL CB . 25495 1 275 . 1 1 28 28 VAL CG1 C 13 21.465 0.0000 . 2 . . . C 28 VAL CG1 . 25495 1 276 . 1 1 28 28 VAL N N 15 106.013 0.0754 . 1 . . . C 28 VAL N . 25495 1 277 . 1 1 29 29 LEU H H 1 7.240 0.0085 . 1 . . . C 29 LEU H . 25495 1 278 . 1 1 29 29 LEU HA H 1 4.076 0.0056 . 1 . . . C 29 LEU HA . 25495 1 279 . 1 1 29 29 LEU HB2 H 1 1.574 0.0081 . 2 . . . C 29 LEU HB2 . 25495 1 280 . 1 1 29 29 LEU HB3 H 1 1.781 0.0118 . 2 . . . C 29 LEU HB3 . 25495 1 281 . 1 1 29 29 LEU HG H 1 1.854 0.0147 . 1 . . . C 29 LEU HG . 25495 1 282 . 1 1 29 29 LEU HD11 H 1 0.905 0.0123 . 2 . . . C 29 LEU HD11 . 25495 1 283 . 1 1 29 29 LEU HD12 H 1 0.905 0.0123 . 2 . . . C 29 LEU HD12 . 25495 1 284 . 1 1 29 29 LEU HD13 H 1 0.905 0.0123 . 2 . . . C 29 LEU HD13 . 25495 1 285 . 1 1 29 29 LEU HD21 H 1 0.962 0.0116 . 2 . . . C 29 LEU HD21 . 25495 1 286 . 1 1 29 29 LEU HD22 H 1 0.962 0.0116 . 2 . . . C 29 LEU HD22 . 25495 1 287 . 1 1 29 29 LEU HD23 H 1 0.962 0.0116 . 2 . . . C 29 LEU HD23 . 25495 1 288 . 1 1 29 29 LEU CA C 13 57.516 0.0499 . 1 . . . C 29 LEU CA . 25495 1 289 . 1 1 29 29 LEU CB C 13 41.577 0.0458 . 1 . . . C 29 LEU CB . 25495 1 290 . 1 1 29 29 LEU CD1 C 13 24.541 0.0000 . 2 . . . C 29 LEU CD1 . 25495 1 291 . 1 1 29 29 LEU N N 15 125.830 0.1088 . 1 . . . C 29 LEU N . 25495 1 292 . 1 1 30 30 GLY H H 1 8.879 0.0176 . 1 . . . C 30 GLY H . 25495 1 293 . 1 1 30 30 GLY HA2 H 1 3.772 0.0038 . 2 . . . C 30 GLY HA2 . 25495 1 294 . 1 1 30 30 GLY HA3 H 1 4.089 0.0083 . 2 . . . C 30 GLY HA3 . 25495 1 295 . 1 1 30 30 GLY CA C 13 45.409 0.0284 . 1 . . . C 30 GLY CA . 25495 1 296 . 1 1 30 30 GLY N N 15 112.625 0.0993 . 1 . . . C 30 GLY N . 25495 1 297 . 1 1 31 31 ALA H H 1 8.077 0.0092 . 1 . . . C 31 ALA H . 25495 1 298 . 1 1 31 31 ALA HA H 1 4.451 0.0047 . 1 . . . C 31 ALA HA . 25495 1 299 . 1 1 31 31 ALA HB1 H 1 1.498 0.0026 . 1 . . . C 31 ALA HB1 . 25495 1 300 . 1 1 31 31 ALA HB2 H 1 1.498 0.0026 . 1 . . . C 31 ALA HB2 . 25495 1 301 . 1 1 31 31 ALA HB3 H 1 1.498 0.0026 . 1 . . . C 31 ALA HB3 . 25495 1 302 . 1 1 31 31 ALA CA C 13 52.173 0.0316 . 1 . . . C 31 ALA CA . 25495 1 303 . 1 1 31 31 ALA CB C 13 19.857 0.0386 . 1 . . . C 31 ALA CB . 25495 1 304 . 1 1 31 31 ALA N N 15 124.424 0.0508 . 1 . . . C 31 ALA N . 25495 1 305 . 1 1 32 32 GLU H H 1 9.216 0.0133 . 1 . . . C 32 GLU H . 25495 1 306 . 1 1 32 32 GLU HA H 1 4.086 0.0059 . 1 . . . C 32 GLU HA . 25495 1 307 . 1 1 32 32 GLU HB2 H 1 2.062 0.0124 . 2 . . . C 32 GLU HB2 . 25495 1 308 . 1 1 32 32 GLU HB3 H 1 2.059 0.0004 . 2 . . . C 32 GLU HB3 . 25495 1 309 . 1 1 32 32 GLU HG2 H 1 2.345 0.0113 . 2 . . . C 32 GLU HG2 . 25495 1 310 . 1 1 32 32 GLU HG3 H 1 2.348 0.0032 . 2 . . . C 32 GLU HG3 . 25495 1 311 . 1 1 32 32 GLU CA C 13 59.108 0.0227 . 1 . . . C 32 GLU CA . 25495 1 312 . 1 1 32 32 GLU CB C 13 29.826 0.0503 . 1 . . . C 32 GLU CB . 25495 1 313 . 1 1 32 32 GLU CG C 13 36.176 0.0000 . 1 . . . C 32 GLU CG . 25495 1 314 . 1 1 32 32 GLU N N 15 125.293 0.0507 . 1 . . . C 32 GLU N . 25495 1 315 . 1 1 33 33 ASP H H 1 8.177 0.0036 . 1 . . . C 33 ASP H . 25495 1 316 . 1 1 33 33 ASP HA H 1 4.709 0.0160 . 1 . . . C 33 ASP HA . 25495 1 317 . 1 1 33 33 ASP HB2 H 1 2.640 0.0149 . 2 . . . C 33 ASP HB2 . 25495 1 318 . 1 1 33 33 ASP HB3 H 1 3.013 0.0079 . 2 . . . C 33 ASP HB3 . 25495 1 319 . 1 1 33 33 ASP CA C 13 52.992 0.0306 . 1 . . . C 33 ASP CA . 25495 1 320 . 1 1 33 33 ASP CB C 13 41.078 0.0607 . 1 . . . C 33 ASP CB . 25495 1 321 . 1 1 33 33 ASP N N 15 115.502 0.0604 . 1 . . . C 33 ASP N . 25495 1 322 . 1 1 34 34 GLY H H 1 7.588 0.0107 . 1 . . . C 34 GLY H . 25495 1 323 . 1 1 34 34 GLY HA2 H 1 3.851 0.0055 . 2 . . . C 34 GLY HA2 . 25495 1 324 . 1 1 34 34 GLY HA3 H 1 4.024 0.0084 . 2 . . . C 34 GLY HA3 . 25495 1 325 . 1 1 34 34 GLY CA C 13 46.638 0.0182 . 1 . . . C 34 GLY CA . 25495 1 326 . 1 1 34 34 GLY N N 15 105.896 0.1017 . 1 . . . C 34 GLY N . 25495 1 327 . 1 1 35 35 CYS H H 1 7.438 0.0086 . 1 . . . C 35 CYS H . 25495 1 328 . 1 1 35 35 CYS HA H 1 4.989 0.0077 . 1 . . . C 35 CYS HA . 25495 1 329 . 1 1 35 35 CYS HB2 H 1 2.458 0.0076 . 2 . . . C 35 CYS HB2 . 25495 1 330 . 1 1 35 35 CYS HB3 H 1 2.760 0.0046 . 2 . . . C 35 CYS HB3 . 25495 1 331 . 1 1 35 35 CYS CA C 13 57.668 0.0280 . 1 . . . C 35 CYS CA . 25495 1 332 . 1 1 35 35 CYS CB C 13 31.737 0.0565 . 1 . . . C 35 CYS CB . 25495 1 333 . 1 1 35 35 CYS N N 15 114.179 0.0334 . 1 . . . C 35 CYS N . 25495 1 334 . 1 1 36 36 ILE H H 1 8.847 0.0141 . 1 . . . C 36 ILE H . 25495 1 335 . 1 1 36 36 ILE HA H 1 3.706 0.0040 . 1 . . . C 36 ILE HA . 25495 1 336 . 1 1 36 36 ILE HB H 1 1.810 0.0144 . 1 . . . C 36 ILE HB . 25495 1 337 . 1 1 36 36 ILE HG12 H 1 0.186 0.0133 . 2 . . . C 36 ILE HG12 . 25495 1 338 . 1 1 36 36 ILE HG13 H 1 1.359 0.0069 . 2 . . . C 36 ILE HG13 . 25495 1 339 . 1 1 36 36 ILE HG21 H 1 0.721 0.0132 . 1 . . . C 36 ILE HG21 . 25495 1 340 . 1 1 36 36 ILE HG22 H 1 0.721 0.0132 . 1 . . . C 36 ILE HG22 . 25495 1 341 . 1 1 36 36 ILE HG23 H 1 0.721 0.0132 . 1 . . . C 36 ILE HG23 . 25495 1 342 . 1 1 36 36 ILE HD11 H 1 0.222 0.0082 . 1 . . . C 36 ILE HD11 . 25495 1 343 . 1 1 36 36 ILE HD12 H 1 0.222 0.0082 . 1 . . . C 36 ILE HD12 . 25495 1 344 . 1 1 36 36 ILE HD13 H 1 0.222 0.0082 . 1 . . . C 36 ILE HD13 . 25495 1 345 . 1 1 36 36 ILE CA C 13 62.762 0.1122 . 1 . . . C 36 ILE CA . 25495 1 346 . 1 1 36 36 ILE CB C 13 39.786 0.0821 . 1 . . . C 36 ILE CB . 25495 1 347 . 1 1 36 36 ILE CG1 C 13 29.727 0.0000 . 1 . . . C 36 ILE CG1 . 25495 1 348 . 1 1 36 36 ILE CG2 C 13 17.818 0.0000 . 1 . . . C 36 ILE CG2 . 25495 1 349 . 1 1 36 36 ILE CD1 C 13 14.739 0.0000 . 1 . . . C 36 ILE CD1 . 25495 1 350 . 1 1 36 36 ILE N N 15 119.578 0.0787 . 1 . . . C 36 ILE N . 25495 1 351 . 1 1 37 37 SER H H 1 9.462 0.0250 . 1 . . . C 37 SER H . 25495 1 352 . 1 1 37 37 SER HA H 1 5.059 0.0196 . 1 . . . C 37 SER HA . 25495 1 353 . 1 1 37 37 SER HB2 H 1 4.207 0.0168 . 2 . . . C 37 SER HB2 . 25495 1 354 . 1 1 37 37 SER HB3 H 1 4.500 0.0195 . 2 . . . C 37 SER HB3 . 25495 1 355 . 1 1 37 37 SER CA C 13 57.226 0.0555 . 1 . . . C 37 SER CA . 25495 1 356 . 1 1 37 37 SER CB C 13 66.983 0.1557 . 1 . . . C 37 SER CB . 25495 1 357 . 1 1 37 37 SER N N 15 126.282 0.1710 . 1 . . . C 37 SER N . 25495 1 358 . 1 1 38 38 THR H H 1 8.796 0.0120 . 1 . . . C 38 THR H . 25495 1 359 . 1 1 38 38 THR HA H 1 3.730 0.0105 . 1 . . . C 38 THR HA . 25495 1 360 . 1 1 38 38 THR HB H 1 4.244 0.0029 . 1 . . . C 38 THR HB . 25495 1 361 . 1 1 38 38 THR HG21 H 1 1.268 0.0113 . 1 . . . C 38 THR HG21 . 25495 1 362 . 1 1 38 38 THR HG22 H 1 1.268 0.0113 . 1 . . . C 38 THR HG22 . 25495 1 363 . 1 1 38 38 THR HG23 H 1 1.268 0.0113 . 1 . . . C 38 THR HG23 . 25495 1 364 . 1 1 38 38 THR CA C 13 66.443 0.1992 . 1 . . . C 38 THR CA . 25495 1 365 . 1 1 38 38 THR CB C 13 67.740 0.0000 . 1 . . . C 38 THR CB . 25495 1 366 . 1 1 38 38 THR CG2 C 13 22.938 0.0000 . 1 . . . C 38 THR CG2 . 25495 1 367 . 1 1 38 38 THR N N 15 112.015 0.1610 . 1 . . . C 38 THR N . 25495 1 368 . 1 1 39 39 LYS H H 1 8.050 0.0030 . 1 . . . C 39 LYS H . 25495 1 369 . 1 1 39 39 LYS HA H 1 4.060 0.0082 . 1 . . . C 39 LYS HA . 25495 1 370 . 1 1 39 39 LYS HB2 H 1 1.736 0.0296 . 2 . . . C 39 LYS HB2 . 25495 1 371 . 1 1 39 39 LYS HB3 H 1 1.841 0.0095 . 2 . . . C 39 LYS HB3 . 25495 1 372 . 1 1 39 39 LYS HG2 H 1 1.318 0.0149 . 2 . . . C 39 LYS HG2 . 25495 1 373 . 1 1 39 39 LYS HG3 H 1 1.491 0.0136 . 2 . . . C 39 LYS HG3 . 25495 1 374 . 1 1 39 39 LYS HD2 H 1 1.709 0.0039 . 2 . . . C 39 LYS HD2 . 25495 1 375 . 1 1 39 39 LYS HD3 H 1 1.709 0.0000 . 2 . . . C 39 LYS HD3 . 25495 1 376 . 1 1 39 39 LYS HE2 H 1 3.010 0.0108 . 2 . . . C 39 LYS HE2 . 25495 1 377 . 1 1 39 39 LYS CA C 13 59.557 0.1128 . 1 . . . C 39 LYS CA . 25495 1 378 . 1 1 39 39 LYS CB C 13 32.240 0.0000 . 1 . . . C 39 LYS CB . 25495 1 379 . 1 1 39 39 LYS CG C 13 24.747 0.0000 . 1 . . . C 39 LYS CG . 25495 1 380 . 1 1 39 39 LYS CD C 13 29.151 0.0000 . 1 . . . C 39 LYS CD . 25495 1 381 . 1 1 39 39 LYS CE C 13 41.893 0.0000 . 1 . . . C 39 LYS CE . 25495 1 382 . 1 1 39 39 LYS N N 15 123.244 0.1095 . 1 . . . C 39 LYS N . 25495 1 383 . 1 1 40 40 GLU H H 1 7.750 0.0103 . 1 . . . C 40 GLU H . 25495 1 384 . 1 1 40 40 GLU HA H 1 4.198 0.0124 . 1 . . . C 40 GLU HA . 25495 1 385 . 1 1 40 40 GLU HB2 H 1 1.854 0.0046 . 2 . . . C 40 GLU HB2 . 25495 1 386 . 1 1 40 40 GLU HB3 H 1 1.851 0.0280 . 2 . . . C 40 GLU HB3 . 25495 1 387 . 1 1 40 40 GLU CA C 13 60.766 0.0509 . 1 . . . C 40 GLU CA . 25495 1 388 . 1 1 40 40 GLU CB C 13 29.914 0.0937 . 1 . . . C 40 GLU CB . 25495 1 389 . 1 1 40 40 GLU N N 15 119.359 0.1428 . 1 . . . C 40 GLU N . 25495 1 390 . 1 1 41 41 LEU H H 1 8.349 0.0142 . 1 . . . C 41 LEU H . 25495 1 391 . 1 1 41 41 LEU HA H 1 4.198 0.0175 . 1 . . . C 41 LEU HA . 25495 1 392 . 1 1 41 41 LEU HB2 H 1 1.408 0.0130 . 2 . . . C 41 LEU HB2 . 25495 1 393 . 1 1 41 41 LEU HB3 H 1 1.690 0.0125 . 2 . . . C 41 LEU HB3 . 25495 1 394 . 1 1 41 41 LEU HG H 1 1.611 0.0098 . 1 . . . C 41 LEU HG . 25495 1 395 . 1 1 41 41 LEU HD11 H 1 0.920 0.0210 . 2 . . . C 41 LEU HD11 . 25495 1 396 . 1 1 41 41 LEU HD12 H 1 0.920 0.0210 . 2 . . . C 41 LEU HD12 . 25495 1 397 . 1 1 41 41 LEU HD13 H 1 0.920 0.0210 . 2 . . . C 41 LEU HD13 . 25495 1 398 . 1 1 41 41 LEU HD21 H 1 0.921 0.0063 . 2 . . . C 41 LEU HD21 . 25495 1 399 . 1 1 41 41 LEU HD22 H 1 0.921 0.0063 . 2 . . . C 41 LEU HD22 . 25495 1 400 . 1 1 41 41 LEU HD23 H 1 0.921 0.0063 . 2 . . . C 41 LEU HD23 . 25495 1 401 . 1 1 41 41 LEU CA C 13 57.884 0.0000 . 1 . . . C 41 LEU CA . 25495 1 402 . 1 1 41 41 LEU CB C 13 42.578 0.1106 . 1 . . . C 41 LEU CB . 25495 1 403 . 1 1 41 41 LEU CG C 13 26.587 0.0000 . 1 . . . C 41 LEU CG . 25495 1 404 . 1 1 41 41 LEU CD1 C 13 23.571 0.0000 . 2 . . . C 41 LEU CD1 . 25495 1 405 . 1 1 41 41 LEU N N 15 119.256 0.0748 . 1 . . . C 41 LEU N . 25495 1 406 . 1 1 42 42 GLY H H 1 8.503 0.0069 . 1 . . . C 42 GLY H . 25495 1 407 . 1 1 42 42 GLY HA2 H 1 3.555 0.0069 . 2 . . . C 42 GLY HA2 . 25495 1 408 . 1 1 42 42 GLY HA3 H 1 3.957 0.0097 . 2 . . . C 42 GLY HA3 . 25495 1 409 . 1 1 42 42 GLY CA C 13 48.140 0.0571 . 1 . . . C 42 GLY CA . 25495 1 410 . 1 1 42 42 GLY N N 15 106.053 0.0489 . 1 . . . C 42 GLY N . 25495 1 411 . 1 1 43 43 LYS H H 1 7.319 0.0054 . 1 . . . C 43 LYS H . 25495 1 412 . 1 1 43 43 LYS HA H 1 4.007 0.0099 . 1 . . . C 43 LYS HA . 25495 1 413 . 1 1 43 43 LYS HB2 H 1 2.003 0.0061 . 2 . . . C 43 LYS HB2 . 25495 1 414 . 1 1 43 43 LYS HB3 H 1 2.014 0.0003 . 2 . . . C 43 LYS HB3 . 25495 1 415 . 1 1 43 43 LYS HG2 H 1 1.389 0.0099 . 2 . . . C 43 LYS HG2 . 25495 1 416 . 1 1 43 43 LYS HG3 H 1 1.624 0.0090 . 2 . . . C 43 LYS HG3 . 25495 1 417 . 1 1 43 43 LYS HD2 H 1 1.770 0.0168 . 2 . . . C 43 LYS HD2 . 25495 1 418 . 1 1 43 43 LYS HD3 H 1 1.773 0.0000 . 2 . . . C 43 LYS HD3 . 25495 1 419 . 1 1 43 43 LYS HE2 H 1 2.989 0.0044 . 2 . . . C 43 LYS HE2 . 25495 1 420 . 1 1 43 43 LYS CA C 13 59.961 0.0332 . 1 . . . C 43 LYS CA . 25495 1 421 . 1 1 43 43 LYS CB C 13 32.374 0.0661 . 1 . . . C 43 LYS CB . 25495 1 422 . 1 1 43 43 LYS CG C 13 25.205 0.0000 . 1 . . . C 43 LYS CG . 25495 1 423 . 1 1 43 43 LYS CD C 13 29.632 0.0000 . 1 . . . C 43 LYS CD . 25495 1 424 . 1 1 43 43 LYS CE C 13 42.136 0.0000 . 1 . . . C 43 LYS CE . 25495 1 425 . 1 1 43 43 LYS N N 15 120.946 0.0579 . 1 . . . C 43 LYS N . 25495 1 426 . 1 1 44 44 VAL H H 1 7.570 0.0080 . 1 . . . C 44 VAL H . 25495 1 427 . 1 1 44 44 VAL HA H 1 3.595 0.0124 . 1 . . . C 44 VAL HA . 25495 1 428 . 1 1 44 44 VAL HB H 1 1.869 0.0000 . 1 . . . C 44 VAL HB . 25495 1 429 . 1 1 44 44 VAL HG11 H 1 0.419 0.0075 . 2 . . . C 44 VAL HG11 . 25495 1 430 . 1 1 44 44 VAL HG12 H 1 0.419 0.0075 . 2 . . . C 44 VAL HG12 . 25495 1 431 . 1 1 44 44 VAL HG13 H 1 0.419 0.0075 . 2 . . . C 44 VAL HG13 . 25495 1 432 . 1 1 44 44 VAL HG21 H 1 0.612 0.0095 . 2 . . . C 44 VAL HG21 . 25495 1 433 . 1 1 44 44 VAL HG22 H 1 0.612 0.0095 . 2 . . . C 44 VAL HG22 . 25495 1 434 . 1 1 44 44 VAL HG23 H 1 0.612 0.0095 . 2 . . . C 44 VAL HG23 . 25495 1 435 . 1 1 44 44 VAL CA C 13 66.306 0.0616 . 1 . . . C 44 VAL CA . 25495 1 436 . 1 1 44 44 VAL CB C 13 31.792 0.1811 . 1 . . . C 44 VAL CB . 25495 1 437 . 1 1 44 44 VAL CG1 C 13 20.927 0.0000 . 2 . . . C 44 VAL CG1 . 25495 1 438 . 1 1 44 44 VAL CG2 C 13 22.900 0.0000 . 2 . . . C 44 VAL CG2 . 25495 1 439 . 1 1 44 44 VAL N N 15 119.639 0.0832 . 1 . . . C 44 VAL N . 25495 1 440 . 1 1 45 45 MET H H 1 8.438 0.0141 . 1 . . . C 45 MET H . 25495 1 441 . 1 1 45 45 MET HA H 1 4.186 0.0123 . 1 . . . C 45 MET HA . 25495 1 442 . 1 1 45 45 MET HB3 H 1 2.140 0.0000 . 2 . . . C 45 MET HB3 . 25495 1 443 . 1 1 45 45 MET HG2 H 1 2.539 0.0025 . 2 . . . C 45 MET HG2 . 25495 1 444 . 1 1 45 45 MET HG3 H 1 2.547 0.0069 . 2 . . . C 45 MET HG3 . 25495 1 445 . 1 1 45 45 MET HE1 H 1 1.884 0.0001 . 1 . . . C 45 MET HE1 . 25495 1 446 . 1 1 45 45 MET HE2 H 1 1.884 0.0001 . 1 . . . C 45 MET HE2 . 25495 1 447 . 1 1 45 45 MET HE3 H 1 1.884 0.0001 . 1 . . . C 45 MET HE3 . 25495 1 448 . 1 1 45 45 MET CA C 13 58.345 0.0229 . 1 . . . C 45 MET CA . 25495 1 449 . 1 1 45 45 MET CB C 13 31.125 0.1125 . 1 . . . C 45 MET CB . 25495 1 450 . 1 1 45 45 MET CG C 13 33.297 0.0000 . 1 . . . C 45 MET CG . 25495 1 451 . 1 1 45 45 MET N N 15 116.846 0.0638 . 1 . . . C 45 MET N . 25495 1 452 . 1 1 46 46 ARG H H 1 8.114 0.0123 . 1 . . . C 46 ARG H . 25495 1 453 . 1 1 46 46 ARG HA H 1 4.652 0.0094 . 1 . . . C 46 ARG HA . 25495 1 454 . 1 1 46 46 ARG HB2 H 1 1.921 0.0040 . 2 . . . C 46 ARG HB2 . 25495 1 455 . 1 1 46 46 ARG HB3 H 1 1.933 0.0010 . 2 . . . C 46 ARG HB3 . 25495 1 456 . 1 1 46 46 ARG HD2 H 1 3.208 0.0236 . 2 . . . C 46 ARG HD2 . 25495 1 457 . 1 1 46 46 ARG HD3 H 1 3.288 0.0184 . 2 . . . C 46 ARG HD3 . 25495 1 458 . 1 1 46 46 ARG CA C 13 59.351 0.0680 . 1 . . . C 46 ARG CA . 25495 1 459 . 1 1 46 46 ARG CB C 13 30.055 0.1873 . 1 . . . C 46 ARG CB . 25495 1 460 . 1 1 46 46 ARG CG C 13 28.708 0.0000 . 1 . . . C 46 ARG CG . 25495 1 461 . 1 1 46 46 ARG CD C 13 43.445 0.0000 . 1 . . . C 46 ARG CD . 25495 1 462 . 1 1 46 46 ARG N N 15 118.762 0.0765 . 1 . . . C 46 ARG N . 25495 1 463 . 1 1 47 47 MET H H 1 7.889 0.0051 . 1 . . . C 47 MET H . 25495 1 464 . 1 1 47 47 MET HA H 1 4.225 0.0067 . 1 . . . C 47 MET HA . 25495 1 465 . 1 1 47 47 MET HB2 H 1 2.308 0.0249 . 2 . . . C 47 MET HB2 . 25495 1 466 . 1 1 47 47 MET HB3 H 1 2.435 0.0133 . 2 . . . C 47 MET HB3 . 25495 1 467 . 1 1 47 47 MET HG2 H 1 2.657 0.0119 . 2 . . . C 47 MET HG2 . 25495 1 468 . 1 1 47 47 MET HG3 H 1 2.819 0.0081 . 2 . . . C 47 MET HG3 . 25495 1 469 . 1 1 47 47 MET HE1 H 1 2.089 0.0047 . 1 . . . C 47 MET HE1 . 25495 1 470 . 1 1 47 47 MET HE2 H 1 2.089 0.0047 . 1 . . . C 47 MET HE2 . 25495 1 471 . 1 1 47 47 MET HE3 H 1 2.089 0.0047 . 1 . . . C 47 MET HE3 . 25495 1 472 . 1 1 47 47 MET CA C 13 59.117 0.0248 . 1 . . . C 47 MET CA . 25495 1 473 . 1 1 47 47 MET CB C 13 32.404 0.2474 . 1 . . . C 47 MET CB . 25495 1 474 . 1 1 47 47 MET N N 15 122.339 0.0362 . 1 . . . C 47 MET N . 25495 1 475 . 1 1 48 48 LEU H H 1 7.516 0.0058 . 1 . . . C 48 LEU H . 25495 1 476 . 1 1 48 48 LEU HA H 1 4.408 0.0076 . 1 . . . C 48 LEU HA . 25495 1 477 . 1 1 48 48 LEU HB2 H 1 1.867 0.0231 . 2 . . . C 48 LEU HB2 . 25495 1 478 . 1 1 48 48 LEU HB3 H 1 1.926 0.0282 . 2 . . . C 48 LEU HB3 . 25495 1 479 . 1 1 48 48 LEU HG H 1 1.882 0.0177 . 1 . . . C 48 LEU HG . 25495 1 480 . 1 1 48 48 LEU HD11 H 1 0.865 0.0143 . 2 . . . C 48 LEU HD11 . 25495 1 481 . 1 1 48 48 LEU HD12 H 1 0.865 0.0143 . 2 . . . C 48 LEU HD12 . 25495 1 482 . 1 1 48 48 LEU HD13 H 1 0.865 0.0143 . 2 . . . C 48 LEU HD13 . 25495 1 483 . 1 1 48 48 LEU HD21 H 1 0.868 0.0051 . 2 . . . C 48 LEU HD21 . 25495 1 484 . 1 1 48 48 LEU HD22 H 1 0.868 0.0051 . 2 . . . C 48 LEU HD22 . 25495 1 485 . 1 1 48 48 LEU HD23 H 1 0.868 0.0051 . 2 . . . C 48 LEU HD23 . 25495 1 486 . 1 1 48 48 LEU CA C 13 54.657 0.0148 . 1 . . . C 48 LEU CA . 25495 1 487 . 1 1 48 48 LEU CB C 13 41.779 0.0412 . 1 . . . C 48 LEU CB . 25495 1 488 . 1 1 48 48 LEU CG C 13 26.241 0.0000 . 1 . . . C 48 LEU CG . 25495 1 489 . 1 1 48 48 LEU CD1 C 13 23.295 0.0000 . 2 . . . C 48 LEU CD1 . 25495 1 490 . 1 1 48 48 LEU N N 15 117.654 0.0871 . 1 . . . C 48 LEU N . 25495 1 491 . 1 1 49 49 GLY H H 1 7.875 0.0026 . 1 . . . C 49 GLY H . 25495 1 492 . 1 1 49 49 GLY HA2 H 1 3.828 0.0054 . 2 . . . C 49 GLY HA2 . 25495 1 493 . 1 1 49 49 GLY HA3 H 1 4.213 0.0042 . 2 . . . C 49 GLY HA3 . 25495 1 494 . 1 1 49 49 GLY CA C 13 45.899 0.0209 . 1 . . . C 49 GLY CA . 25495 1 495 . 1 1 49 49 GLY N N 15 107.494 0.0365 . 1 . . . C 49 GLY N . 25495 1 496 . 1 1 50 50 GLN H H 1 8.025 0.0056 . 1 . . . C 50 GLN H . 25495 1 497 . 1 1 50 50 GLN HA H 1 4.504 0.0042 . 1 . . . C 50 GLN HA . 25495 1 498 . 1 1 50 50 GLN HB2 H 1 1.647 0.0031 . 2 . . . C 50 GLN HB2 . 25495 1 499 . 1 1 50 50 GLN HB3 H 1 1.636 0.0125 . 2 . . . C 50 GLN HB3 . 25495 1 500 . 1 1 50 50 GLN HG2 H 1 2.192 0.0049 . 2 . . . C 50 GLN HG2 . 25495 1 501 . 1 1 50 50 GLN HG3 H 1 2.185 0.0000 . 2 . . . C 50 GLN HG3 . 25495 1 502 . 1 1 50 50 GLN CA C 13 54.062 0.0354 . 1 . . . C 50 GLN CA . 25495 1 503 . 1 1 50 50 GLN CB C 13 31.096 0.0603 . 1 . . . C 50 GLN CB . 25495 1 504 . 1 1 50 50 GLN CG C 13 33.585 0.0000 . 1 . . . C 50 GLN CG . 25495 1 505 . 1 1 50 50 GLN N N 15 118.165 0.0592 . 1 . . . C 50 GLN N . 25495 1 506 . 1 1 51 51 ASN H H 1 8.706 0.0059 . 1 . . . C 51 ASN H . 25495 1 507 . 1 1 51 51 ASN HA H 1 5.156 0.0027 . 1 . . . C 51 ASN HA . 25495 1 508 . 1 1 51 51 ASN HB2 H 1 2.530 0.0011 . 2 . . . C 51 ASN HB2 . 25495 1 509 . 1 1 51 51 ASN HB3 H 1 2.777 0.0049 . 2 . . . C 51 ASN HB3 . 25495 1 510 . 1 1 51 51 ASN CA C 13 51.184 0.0000 . 1 . . . C 51 ASN CA . 25495 1 511 . 1 1 51 51 ASN CB C 13 39.252 0.0000 . 1 . . . C 51 ASN CB . 25495 1 512 . 1 1 51 51 ASN N N 15 116.752 0.0451 . 1 . . . C 51 ASN N . 25495 1 513 . 1 1 52 52 PRO HA H 1 4.771 0.0028 . 1 . . . C 52 PRO HA . 25495 1 514 . 1 1 52 52 PRO HB2 H 1 1.912 0.0122 . 2 . . . C 52 PRO HB2 . 25495 1 515 . 1 1 52 52 PRO HB3 H 1 2.210 0.0222 . 2 . . . C 52 PRO HB3 . 25495 1 516 . 1 1 52 52 PRO HG2 H 1 1.866 0.0190 . 2 . . . C 52 PRO HG2 . 25495 1 517 . 1 1 52 52 PRO HG3 H 1 1.897 0.0226 . 2 . . . C 52 PRO HG3 . 25495 1 518 . 1 1 52 52 PRO HD2 H 1 3.305 0.0063 . 2 . . . C 52 PRO HD2 . 25495 1 519 . 1 1 52 52 PRO HD3 H 1 3.593 0.0020 . 2 . . . C 52 PRO HD3 . 25495 1 520 . 1 1 52 52 PRO CA C 13 62.223 0.0000 . 1 . . . C 52 PRO CA . 25495 1 521 . 1 1 52 52 PRO CB C 13 32.016 0.0741 . 1 . . . C 52 PRO CB . 25495 1 522 . 1 1 52 52 PRO CG C 13 27.515 0.0000 . 1 . . . C 52 PRO CG . 25495 1 523 . 1 1 52 52 PRO CD C 13 49.807 0.0000 . 1 . . . C 52 PRO CD . 25495 1 524 . 1 1 53 53 THR H H 1 8.899 0.0121 . 1 . . . C 53 THR H . 25495 1 525 . 1 1 53 53 THR HA H 1 4.623 0.0061 . 1 . . . C 53 THR HA . 25495 1 526 . 1 1 53 53 THR HB H 1 4.808 0.0069 . 1 . . . C 53 THR HB . 25495 1 527 . 1 1 53 53 THR HG21 H 1 1.391 0.0033 . 1 . . . C 53 THR HG21 . 25495 1 528 . 1 1 53 53 THR HG22 H 1 1.391 0.0033 . 1 . . . C 53 THR HG22 . 25495 1 529 . 1 1 53 53 THR HG23 H 1 1.391 0.0033 . 1 . . . C 53 THR HG23 . 25495 1 530 . 1 1 53 53 THR CA C 13 60.314 0.0000 . 1 . . . C 53 THR CA . 25495 1 531 . 1 1 53 53 THR CB C 13 68.422 0.0000 . 1 . . . C 53 THR CB . 25495 1 532 . 1 1 53 53 THR N N 15 114.441 0.1006 . 1 . . . C 53 THR N . 25495 1 533 . 1 1 54 54 PRO HA H 1 4.181 0.0080 . 1 . . . C 54 PRO HA . 25495 1 534 . 1 1 54 54 PRO HB2 H 1 1.942 0.0154 . 2 . . . C 54 PRO HB2 . 25495 1 535 . 1 1 54 54 PRO HB3 H 1 1.942 0.0150 . 2 . . . C 54 PRO HB3 . 25495 1 536 . 1 1 54 54 PRO HG2 H 1 2.018 0.0118 . 2 . . . C 54 PRO HG2 . 25495 1 537 . 1 1 54 54 PRO HG3 H 1 2.246 0.0050 . 2 . . . C 54 PRO HG3 . 25495 1 538 . 1 1 54 54 PRO HD2 H 1 3.936 0.0052 . 2 . . . C 54 PRO HD2 . 25495 1 539 . 1 1 54 54 PRO HD3 H 1 3.954 0.0123 . 2 . . . C 54 PRO HD3 . 25495 1 540 . 1 1 54 54 PRO CA C 13 66.187 0.0815 . 1 . . . C 54 PRO CA . 25495 1 541 . 1 1 54 54 PRO CB C 13 31.768 0.0307 . 1 . . . C 54 PRO CB . 25495 1 542 . 1 1 54 54 PRO CG C 13 28.312 0.0000 . 1 . . . C 54 PRO CG . 25495 1 543 . 1 1 54 54 PRO CD C 13 50.412 0.0000 . 1 . . . C 54 PRO CD . 25495 1 544 . 1 1 55 55 GLU H H 1 8.751 0.0040 . 1 . . . C 55 GLU H . 25495 1 545 . 1 1 55 55 GLU HA H 1 4.025 0.0056 . 1 . . . C 55 GLU HA . 25495 1 546 . 1 1 55 55 GLU HB2 H 1 1.948 0.0158 . 2 . . . C 55 GLU HB2 . 25495 1 547 . 1 1 55 55 GLU HB3 H 1 2.063 0.0156 . 2 . . . C 55 GLU HB3 . 25495 1 548 . 1 1 55 55 GLU HG2 H 1 2.268 0.0129 . 2 . . . C 55 GLU HG2 . 25495 1 549 . 1 1 55 55 GLU HG3 H 1 2.463 0.0065 . 2 . . . C 55 GLU HG3 . 25495 1 550 . 1 1 55 55 GLU CA C 13 60.510 0.0177 . 1 . . . C 55 GLU CA . 25495 1 551 . 1 1 55 55 GLU CB C 13 28.766 0.0604 . 1 . . . C 55 GLU CB . 25495 1 552 . 1 1 55 55 GLU CG C 13 37.143 0.0000 . 1 . . . C 55 GLU CG . 25495 1 553 . 1 1 55 55 GLU N N 15 117.303 0.0402 . 1 . . . C 55 GLU N . 25495 1 554 . 1 1 56 56 GLU H H 1 7.813 0.0080 . 1 . . . C 56 GLU H . 25495 1 555 . 1 1 56 56 GLU HA H 1 3.997 0.0066 . 1 . . . C 56 GLU HA . 25495 1 556 . 1 1 56 56 GLU HB2 H 1 2.333 0.0000 . 2 . . . C 56 GLU HB2 . 25495 1 557 . 1 1 56 56 GLU HB3 H 1 2.360 0.0157 . 2 . . . C 56 GLU HB3 . 25495 1 558 . 1 1 56 56 GLU HG3 H 1 2.389 0.0030 . 2 . . . C 56 GLU HG3 . 25495 1 559 . 1 1 56 56 GLU CA C 13 59.200 0.0440 . 1 . . . C 56 GLU CA . 25495 1 560 . 1 1 56 56 GLU CB C 13 30.049 0.0000 . 1 . . . C 56 GLU CB . 25495 1 561 . 1 1 56 56 GLU N N 15 121.627 0.0419 . 1 . . . C 56 GLU N . 25495 1 562 . 1 1 57 57 LEU H H 1 8.143 0.0136 . 1 . . . C 57 LEU H . 25495 1 563 . 1 1 57 57 LEU HA H 1 4.032 0.0095 . 1 . . . C 57 LEU HA . 25495 1 564 . 1 1 57 57 LEU HB2 H 1 1.252 0.0025 . 2 . . . C 57 LEU HB2 . 25495 1 565 . 1 1 57 57 LEU HB3 H 1 1.260 0.0201 . 2 . . . C 57 LEU HB3 . 25495 1 566 . 1 1 57 57 LEU HG H 1 1.716 0.0174 . 1 . . . C 57 LEU HG . 25495 1 567 . 1 1 57 57 LEU HD11 H 1 0.776 0.0178 . 2 . . . C 57 LEU HD11 . 25495 1 568 . 1 1 57 57 LEU HD12 H 1 0.776 0.0178 . 2 . . . C 57 LEU HD12 . 25495 1 569 . 1 1 57 57 LEU HD13 H 1 0.776 0.0178 . 2 . . . C 57 LEU HD13 . 25495 1 570 . 1 1 57 57 LEU HD21 H 1 0.867 0.0148 . 2 . . . C 57 LEU HD21 . 25495 1 571 . 1 1 57 57 LEU HD22 H 1 0.867 0.0148 . 2 . . . C 57 LEU HD22 . 25495 1 572 . 1 1 57 57 LEU HD23 H 1 0.867 0.0148 . 2 . . . C 57 LEU HD23 . 25495 1 573 . 1 1 57 57 LEU CA C 13 57.774 0.0077 . 1 . . . C 57 LEU CA . 25495 1 574 . 1 1 57 57 LEU CB C 13 42.648 0.0087 . 1 . . . C 57 LEU CB . 25495 1 575 . 1 1 57 57 LEU CD1 C 13 23.931 0.0000 . 2 . . . C 57 LEU CD1 . 25495 1 576 . 1 1 57 57 LEU CD2 C 13 25.677 0.0000 . 2 . . . C 57 LEU CD2 . 25495 1 577 . 1 1 57 57 LEU N N 15 118.921 0.1628 . 1 . . . C 57 LEU N . 25495 1 578 . 1 1 58 58 GLN H H 1 8.001 0.0110 . 1 . . . C 58 GLN H . 25495 1 579 . 1 1 58 58 GLN HA H 1 3.706 0.0076 . 1 . . . C 58 GLN HA . 25495 1 580 . 1 1 58 58 GLN HB2 H 1 2.147 0.0036 . 2 . . . C 58 GLN HB2 . 25495 1 581 . 1 1 58 58 GLN HB3 H 1 2.157 0.0000 . 2 . . . C 58 GLN HB3 . 25495 1 582 . 1 1 58 58 GLN HG2 H 1 2.399 0.0136 . 2 . . . C 58 GLN HG2 . 25495 1 583 . 1 1 58 58 GLN HG3 H 1 2.460 0.0290 . 2 . . . C 58 GLN HG3 . 25495 1 584 . 1 1 58 58 GLN HE21 H 1 6.678 0.0043 . 2 . . . C 58 GLN HE21 . 25495 1 585 . 1 1 58 58 GLN CA C 13 58.237 0.0783 . 1 . . . C 58 GLN CA . 25495 1 586 . 1 1 58 58 GLN CB C 13 28.483 0.0000 . 1 . . . C 58 GLN CB . 25495 1 587 . 1 1 58 58 GLN CG C 13 33.493 0.0000 . 1 . . . C 58 GLN CG . 25495 1 588 . 1 1 58 58 GLN N N 15 117.966 0.0461 . 1 . . . C 58 GLN N . 25495 1 589 . 1 1 59 59 GLU H H 1 7.935 0.0160 . 1 . . . C 59 GLU H . 25495 1 590 . 1 1 59 59 GLU HA H 1 4.041 0.0097 . 1 . . . C 59 GLU HA . 25495 1 591 . 1 1 59 59 GLU HB3 H 1 2.099 0.0130 . 2 . . . C 59 GLU HB3 . 25495 1 592 . 1 1 59 59 GLU HG2 H 1 2.263 0.0101 . 2 . . . C 59 GLU HG2 . 25495 1 593 . 1 1 59 59 GLU HG3 H 1 2.450 0.0128 . 2 . . . C 59 GLU HG3 . 25495 1 594 . 1 1 59 59 GLU CA C 13 59.638 0.0633 . 1 . . . C 59 GLU CA . 25495 1 595 . 1 1 59 59 GLU CB C 13 29.430 0.0725 . 1 . . . C 59 GLU CB . 25495 1 596 . 1 1 59 59 GLU CG C 13 36.021 0.0000 . 1 . . . C 59 GLU CG . 25495 1 597 . 1 1 59 59 GLU N N 15 119.177 0.0435 . 1 . . . C 59 GLU N . 25495 1 598 . 1 1 60 60 MET H H 1 7.640 0.0048 . 1 . . . C 60 MET H . 25495 1 599 . 1 1 60 60 MET HA H 1 3.936 0.0128 . 1 . . . C 60 MET HA . 25495 1 600 . 1 1 60 60 MET HB2 H 1 1.979 0.0099 . 2 . . . C 60 MET HB2 . 25495 1 601 . 1 1 60 60 MET HB3 H 1 2.219 0.0071 . 2 . . . C 60 MET HB3 . 25495 1 602 . 1 1 60 60 MET HG2 H 1 2.448 0.0060 . 2 . . . C 60 MET HG2 . 25495 1 603 . 1 1 60 60 MET HE1 H 1 2.006 0.0068 . 1 . . . C 60 MET HE1 . 25495 1 604 . 1 1 60 60 MET HE2 H 1 2.006 0.0068 . 1 . . . C 60 MET HE2 . 25495 1 605 . 1 1 60 60 MET HE3 H 1 2.006 0.0068 . 1 . . . C 60 MET HE3 . 25495 1 606 . 1 1 60 60 MET CA C 13 59.488 0.0000 . 1 . . . C 60 MET CA . 25495 1 607 . 1 1 60 60 MET CB C 13 33.570 0.0000 . 1 . . . C 60 MET CB . 25495 1 608 . 1 1 60 60 MET CG C 13 32.627 0.0000 . 1 . . . C 60 MET CG . 25495 1 609 . 1 1 60 60 MET N N 15 117.654 0.1115 . 1 . . . C 60 MET N . 25495 1 610 . 1 1 61 61 ILE H H 1 7.334 0.0125 . 1 . . . C 61 ILE H . 25495 1 611 . 1 1 61 61 ILE HA H 1 3.355 0.0122 . 1 . . . C 61 ILE HA . 25495 1 612 . 1 1 61 61 ILE HB H 1 1.951 0.0080 . 1 . . . C 61 ILE HB . 25495 1 613 . 1 1 61 61 ILE HG12 H 1 0.903 0.0072 . 2 . . . C 61 ILE HG12 . 25495 1 614 . 1 1 61 61 ILE HG13 H 1 0.927 0.0153 . 2 . . . C 61 ILE HG13 . 25495 1 615 . 1 1 61 61 ILE HG21 H 1 0.672 0.0091 . 1 . . . C 61 ILE HG21 . 25495 1 616 . 1 1 61 61 ILE HG22 H 1 0.672 0.0091 . 1 . . . C 61 ILE HG22 . 25495 1 617 . 1 1 61 61 ILE HG23 H 1 0.672 0.0091 . 1 . . . C 61 ILE HG23 . 25495 1 618 . 1 1 61 61 ILE HD11 H 1 0.655 0.0000 . 1 . . . C 61 ILE HD11 . 25495 1 619 . 1 1 61 61 ILE HD12 H 1 0.655 0.0000 . 1 . . . C 61 ILE HD12 . 25495 1 620 . 1 1 61 61 ILE HD13 H 1 0.655 0.0000 . 1 . . . C 61 ILE HD13 . 25495 1 621 . 1 1 61 61 ILE CA C 13 64.391 0.0376 . 1 . . . C 61 ILE CA . 25495 1 622 . 1 1 61 61 ILE CB C 13 37.439 0.0629 . 1 . . . C 61 ILE CB . 25495 1 623 . 1 1 61 61 ILE N N 15 118.132 0.0361 . 1 . . . C 61 ILE N . 25495 1 624 . 1 1 62 62 ASP H H 1 8.754 0.0094 . 1 . . . C 62 ASP H . 25495 1 625 . 1 1 62 62 ASP HA H 1 4.274 0.0089 . 1 . . . C 62 ASP HA . 25495 1 626 . 1 1 62 62 ASP HB2 H 1 2.683 0.0234 . 2 . . . C 62 ASP HB2 . 25495 1 627 . 1 1 62 62 ASP HB3 H 1 2.736 0.0293 . 2 . . . C 62 ASP HB3 . 25495 1 628 . 1 1 62 62 ASP CA C 13 57.424 0.0484 . 1 . . . C 62 ASP CA . 25495 1 629 . 1 1 62 62 ASP CB C 13 40.307 0.0299 . 1 . . . C 62 ASP CB . 25495 1 630 . 1 1 62 62 ASP N N 15 119.480 0.0769 . 1 . . . C 62 ASP N . 25495 1 631 . 1 1 63 63 GLU H H 1 7.588 0.0039 . 1 . . . C 63 GLU H . 25495 1 632 . 1 1 63 63 GLU HA H 1 4.031 0.0066 . 1 . . . C 63 GLU HA . 25495 1 633 . 1 1 63 63 GLU HB2 H 1 1.943 0.0067 . 2 . . . C 63 GLU HB2 . 25495 1 634 . 1 1 63 63 GLU HB3 H 1 2.100 0.0115 . 2 . . . C 63 GLU HB3 . 25495 1 635 . 1 1 63 63 GLU HG2 H 1 2.287 0.0148 . 2 . . . C 63 GLU HG2 . 25495 1 636 . 1 1 63 63 GLU HG3 H 1 2.466 0.0056 . 2 . . . C 63 GLU HG3 . 25495 1 637 . 1 1 63 63 GLU CA C 13 58.818 0.0191 . 1 . . . C 63 GLU CA . 25495 1 638 . 1 1 63 63 GLU CB C 13 30.459 0.0338 . 1 . . . C 63 GLU CB . 25495 1 639 . 1 1 63 63 GLU N N 15 116.032 0.0318 . 1 . . . C 63 GLU N . 25495 1 640 . 1 1 64 64 VAL H H 1 7.222 0.0085 . 1 . . . C 64 VAL H . 25495 1 641 . 1 1 64 64 VAL HA H 1 4.526 0.0170 . 1 . . . C 64 VAL HA . 25495 1 642 . 1 1 64 64 VAL HB H 1 2.477 0.0086 . 1 . . . C 64 VAL HB . 25495 1 643 . 1 1 64 64 VAL HG11 H 1 0.766 0.0138 . 2 . . . C 64 VAL HG11 . 25495 1 644 . 1 1 64 64 VAL HG12 H 1 0.766 0.0138 . 2 . . . C 64 VAL HG12 . 25495 1 645 . 1 1 64 64 VAL HG13 H 1 0.766 0.0138 . 2 . . . C 64 VAL HG13 . 25495 1 646 . 1 1 64 64 VAL HG21 H 1 0.882 0.0064 . 2 . . . C 64 VAL HG21 . 25495 1 647 . 1 1 64 64 VAL HG22 H 1 0.882 0.0064 . 2 . . . C 64 VAL HG22 . 25495 1 648 . 1 1 64 64 VAL HG23 H 1 0.882 0.0064 . 2 . . . C 64 VAL HG23 . 25495 1 649 . 1 1 64 64 VAL CA C 13 60.594 0.0000 . 1 . . . C 64 VAL CA . 25495 1 650 . 1 1 64 64 VAL CB C 13 32.361 0.0000 . 1 . . . C 64 VAL CB . 25495 1 651 . 1 1 64 64 VAL N N 15 107.386 0.0317 . 1 . . . C 64 VAL N . 25495 1 652 . 1 1 65 65 ASP H H 1 7.576 0.0046 . 1 . . . C 65 ASP H . 25495 1 653 . 1 1 65 65 ASP HA H 1 4.660 0.0166 . 1 . . . C 65 ASP HA . 25495 1 654 . 1 1 65 65 ASP HB2 H 1 2.501 0.0135 . 2 . . . C 65 ASP HB2 . 25495 1 655 . 1 1 65 65 ASP HB3 H 1 2.771 0.0061 . 2 . . . C 65 ASP HB3 . 25495 1 656 . 1 1 65 65 ASP CA C 13 53.470 0.0161 . 1 . . . C 65 ASP CA . 25495 1 657 . 1 1 65 65 ASP CB C 13 40.397 0.0000 . 1 . . . C 65 ASP CB . 25495 1 658 . 1 1 65 65 ASP N N 15 121.993 0.0294 . 1 . . . C 65 ASP N . 25495 1 659 . 1 1 66 66 GLU H H 1 8.586 0.0096 . 1 . . . C 66 GLU H . 25495 1 660 . 1 1 66 66 GLU HA H 1 4.180 0.0124 . 1 . . . C 66 GLU HA . 25495 1 661 . 1 1 66 66 GLU HB2 H 1 2.122 0.0142 . 2 . . . C 66 GLU HB2 . 25495 1 662 . 1 1 66 66 GLU HB3 H 1 2.152 0.0199 . 2 . . . C 66 GLU HB3 . 25495 1 663 . 1 1 66 66 GLU HG2 H 1 2.389 0.0067 . 2 . . . C 66 GLU HG2 . 25495 1 664 . 1 1 66 66 GLU HG3 H 1 2.397 0.0000 . 2 . . . C 66 GLU HG3 . 25495 1 665 . 1 1 66 66 GLU CA C 13 58.471 0.0174 . 1 . . . C 66 GLU CA . 25495 1 666 . 1 1 66 66 GLU CB C 13 30.870 0.0707 . 1 . . . C 66 GLU CB . 25495 1 667 . 1 1 66 66 GLU CG C 13 36.087 0.0000 . 1 . . . C 66 GLU CG . 25495 1 668 . 1 1 66 66 GLU N N 15 128.234 0.0809 . 1 . . . C 66 GLU N . 25495 1 669 . 1 1 67 67 ASP H H 1 7.969 0.0046 . 1 . . . C 67 ASP H . 25495 1 670 . 1 1 67 67 ASP HA H 1 4.722 0.0095 . 1 . . . C 67 ASP HA . 25495 1 671 . 1 1 67 67 ASP HB2 H 1 2.737 0.0117 . 2 . . . C 67 ASP HB2 . 25495 1 672 . 1 1 67 67 ASP HB3 H 1 3.128 0.0047 . 2 . . . C 67 ASP HB3 . 25495 1 673 . 1 1 67 67 ASP CA C 13 52.428 0.0454 . 1 . . . C 67 ASP CA . 25495 1 674 . 1 1 67 67 ASP CB C 13 40.337 0.0241 . 1 . . . C 67 ASP CB . 25495 1 675 . 1 1 67 67 ASP N N 15 114.535 0.0710 . 1 . . . C 67 ASP N . 25495 1 676 . 1 1 68 68 GLY H H 1 7.766 0.0042 . 1 . . . C 68 GLY H . 25495 1 677 . 1 1 68 68 GLY HA2 H 1 3.793 0.0061 . 2 . . . C 68 GLY HA2 . 25495 1 678 . 1 1 68 68 GLY HA3 H 1 3.897 0.0124 . 2 . . . C 68 GLY HA3 . 25495 1 679 . 1 1 68 68 GLY CA C 13 47.178 0.0271 . 1 . . . C 68 GLY CA . 25495 1 680 . 1 1 68 68 GLY N N 15 108.961 0.0616 . 1 . . . C 68 GLY N . 25495 1 681 . 1 1 69 69 SER H H 1 8.469 0.0066 . 1 . . . C 69 SER H . 25495 1 682 . 1 1 69 69 SER HA H 1 4.234 0.0116 . 1 . . . C 69 SER HA . 25495 1 683 . 1 1 69 69 SER HB2 H 1 3.964 0.0083 . 2 . . . C 69 SER HB2 . 25495 1 684 . 1 1 69 69 SER HB3 H 1 4.211 0.0090 . 2 . . . C 69 SER HB3 . 25495 1 685 . 1 1 69 69 SER CA C 13 60.271 0.0499 . 1 . . . C 69 SER CA . 25495 1 686 . 1 1 69 69 SER CB C 13 64.864 0.0893 . 1 . . . C 69 SER CB . 25495 1 687 . 1 1 69 69 SER N N 15 116.683 0.0424 . 1 . . . C 69 SER N . 25495 1 688 . 1 1 70 70 GLY H H 1 10.834 0.0032 . 1 . . . C 70 GLY H . 25495 1 689 . 1 1 70 70 GLY HA2 H 1 3.516 0.0026 . 2 . . . C 70 GLY HA2 . 25495 1 690 . 1 1 70 70 GLY HA3 H 1 3.508 0.0131 . 2 . . . C 70 GLY HA3 . 25495 1 691 . 1 1 70 70 GLY CA C 13 45.694 0.0347 . 1 . . . C 70 GLY CA . 25495 1 692 . 1 1 70 70 GLY N N 15 116.564 0.0507 . 1 . . . C 70 GLY N . 25495 1 693 . 1 1 71 71 THR H H 1 7.651 0.0072 . 1 . . . C 71 THR H . 25495 1 694 . 1 1 71 71 THR HA H 1 4.891 0.0107 . 1 . . . C 71 THR HA . 25495 1 695 . 1 1 71 71 THR HB H 1 3.837 0.0064 . 1 . . . C 71 THR HB . 25495 1 696 . 1 1 71 71 THR HG21 H 1 1.120 0.0049 . 1 . . . C 71 THR HG21 . 25495 1 697 . 1 1 71 71 THR HG22 H 1 1.120 0.0049 . 1 . . . C 71 THR HG22 . 25495 1 698 . 1 1 71 71 THR HG23 H 1 1.120 0.0049 . 1 . . . C 71 THR HG23 . 25495 1 699 . 1 1 71 71 THR CA C 13 58.480 0.0302 . 1 . . . C 71 THR CA . 25495 1 700 . 1 1 71 71 THR CB C 13 73.920 0.0389 . 1 . . . C 71 THR CB . 25495 1 701 . 1 1 71 71 THR CG2 C 13 22.457 0.0000 . 1 . . . C 71 THR CG2 . 25495 1 702 . 1 1 71 71 THR N N 15 107.543 0.1153 . 1 . . . C 71 THR N . 25495 1 703 . 1 1 72 72 VAL H H 1 9.698 0.0032 . 1 . . . C 72 VAL H . 25495 1 704 . 1 1 72 72 VAL HA H 1 5.068 0.0084 . 1 . . . C 72 VAL HA . 25495 1 705 . 1 1 72 72 VAL HB H 1 2.179 0.0043 . 1 . . . C 72 VAL HB . 25495 1 706 . 1 1 72 72 VAL HG11 H 1 1.212 0.0062 . 2 . . . C 72 VAL HG11 . 25495 1 707 . 1 1 72 72 VAL HG12 H 1 1.212 0.0062 . 2 . . . C 72 VAL HG12 . 25495 1 708 . 1 1 72 72 VAL HG13 H 1 1.212 0.0062 . 2 . . . C 72 VAL HG13 . 25495 1 709 . 1 1 72 72 VAL HG21 H 1 0.851 0.0120 . 2 . . . C 72 VAL HG21 . 25495 1 710 . 1 1 72 72 VAL HG22 H 1 0.851 0.0120 . 2 . . . C 72 VAL HG22 . 25495 1 711 . 1 1 72 72 VAL HG23 H 1 0.851 0.0120 . 2 . . . C 72 VAL HG23 . 25495 1 712 . 1 1 72 72 VAL CA C 13 61.691 0.0124 . 1 . . . C 72 VAL CA . 25495 1 713 . 1 1 72 72 VAL CB C 13 33.970 0.0000 . 1 . . . C 72 VAL CB . 25495 1 714 . 1 1 72 72 VAL CG1 C 13 21.634 0.0000 . 2 . . . C 72 VAL CG1 . 25495 1 715 . 1 1 72 72 VAL CG2 C 13 23.070 0.0000 . 2 . . . C 72 VAL CG2 . 25495 1 716 . 1 1 72 72 VAL N N 15 126.890 0.0669 . 1 . . . C 72 VAL N . 25495 1 717 . 1 1 73 73 ASP H H 1 8.807 0.0188 . 1 . . . C 73 ASP H . 25495 1 718 . 1 1 73 73 ASP HA H 1 5.154 0.0041 . 1 . . . C 73 ASP HA . 25495 1 719 . 1 1 73 73 ASP HB2 H 1 2.804 0.0188 . 2 . . . C 73 ASP HB2 . 25495 1 720 . 1 1 73 73 ASP HB3 H 1 2.803 0.0047 . 2 . . . C 73 ASP HB3 . 25495 1 721 . 1 1 73 73 ASP CA C 13 52.448 0.0534 . 1 . . . C 73 ASP CA . 25495 1 722 . 1 1 73 73 ASP CB C 13 41.552 0.0378 . 1 . . . C 73 ASP CB . 25495 1 723 . 1 1 73 73 ASP N N 15 129.120 0.0864 . 1 . . . C 73 ASP N . 25495 1 724 . 1 1 74 74 PHE H H 1 8.511 0.0098 . 1 . . . C 74 PHE H . 25495 1 725 . 1 1 74 74 PHE HA H 1 3.333 0.0091 . 1 . . . C 74 PHE HA . 25495 1 726 . 1 1 74 74 PHE HB2 H 1 2.254 0.0149 . 2 . . . C 74 PHE HB2 . 25495 1 727 . 1 1 74 74 PHE HB3 H 1 2.505 0.0102 . 2 . . . C 74 PHE HB3 . 25495 1 728 . 1 1 74 74 PHE HD1 H 1 6.749 0.0125 . 3 . . . C 74 PHE HD1 . 25495 1 729 . 1 1 74 74 PHE HE1 H 1 7.196 0.0078 . 3 . . . C 74 PHE HE1 . 25495 1 730 . 1 1 74 74 PHE CA C 13 61.653 0.0229 . 1 . . . C 74 PHE CA . 25495 1 731 . 1 1 74 74 PHE CB C 13 38.540 0.0091 . 1 . . . C 74 PHE CB . 25495 1 732 . 1 1 74 74 PHE N N 15 118.110 0.0675 . 1 . . . C 74 PHE N . 25495 1 733 . 1 1 75 75 ASP H H 1 7.601 0.0083 . 1 . . . C 75 ASP H . 25495 1 734 . 1 1 75 75 ASP HA H 1 3.981 0.0063 . 1 . . . C 75 ASP HA . 25495 1 735 . 1 1 75 75 ASP HB2 H 1 2.569 0.0098 . 2 . . . C 75 ASP HB2 . 25495 1 736 . 1 1 75 75 ASP HB3 H 1 2.687 0.0229 . 2 . . . C 75 ASP HB3 . 25495 1 737 . 1 1 75 75 ASP CA C 13 58.004 0.0430 . 1 . . . C 75 ASP CA . 25495 1 738 . 1 1 75 75 ASP CB C 13 40.342 0.0388 . 1 . . . C 75 ASP CB . 25495 1 739 . 1 1 75 75 ASP N N 15 117.145 0.0915 . 1 . . . C 75 ASP N . 25495 1 740 . 1 1 76 76 GLU H H 1 8.235 0.0072 . 1 . . . C 76 GLU H . 25495 1 741 . 1 1 76 76 GLU HA H 1 4.050 0.0135 . 1 . . . C 76 GLU HA . 25495 1 742 . 1 1 76 76 GLU HB2 H 1 2.009 0.0039 . 2 . . . C 76 GLU HB2 . 25495 1 743 . 1 1 76 76 GLU HB3 H 1 2.392 0.0102 . 2 . . . C 76 GLU HB3 . 25495 1 744 . 1 1 76 76 GLU HG2 H 1 2.516 0.0126 . 2 . . . C 76 GLU HG2 . 25495 1 745 . 1 1 76 76 GLU HG3 H 1 2.873 0.0101 . 2 . . . C 76 GLU HG3 . 25495 1 746 . 1 1 76 76 GLU CA C 13 58.330 0.0924 . 1 . . . C 76 GLU CA . 25495 1 747 . 1 1 76 76 GLU CB C 13 30.095 0.0417 . 1 . . . C 76 GLU CB . 25495 1 748 . 1 1 76 76 GLU CG C 13 36.587 0.0000 . 1 . . . C 76 GLU CG . 25495 1 749 . 1 1 76 76 GLU N N 15 120.605 0.0703 . 1 . . . C 76 GLU N . 25495 1 750 . 1 1 77 77 PHE H H 1 8.983 0.0068 . 1 . . . C 77 PHE H . 25495 1 751 . 1 1 77 77 PHE HA H 1 3.975 0.0070 . 1 . . . C 77 PHE HA . 25495 1 752 . 1 1 77 77 PHE HB2 H 1 3.116 0.0095 . 2 . . . C 77 PHE HB2 . 25495 1 753 . 1 1 77 77 PHE HB3 H 1 3.298 0.0176 . 2 . . . C 77 PHE HB3 . 25495 1 754 . 1 1 77 77 PHE HD1 H 1 7.015 0.0061 . 3 . . . C 77 PHE HD1 . 25495 1 755 . 1 1 77 77 PHE CA C 13 60.508 0.0000 . 1 . . . C 77 PHE CA . 25495 1 756 . 1 1 77 77 PHE CB C 13 39.563 0.0426 . 1 . . . C 77 PHE CB . 25495 1 757 . 1 1 77 77 PHE N N 15 123.122 0.0730 . 1 . . . C 77 PHE N . 25495 1 758 . 1 1 78 78 LEU H H 1 7.842 0.0066 . 1 . . . C 78 LEU H . 25495 1 759 . 1 1 78 78 LEU HA H 1 3.289 0.0156 . 1 . . . C 78 LEU HA . 25495 1 760 . 1 1 78 78 LEU HB2 H 1 1.033 0.0095 . 2 . . . C 78 LEU HB2 . 25495 1 761 . 1 1 78 78 LEU HB3 H 1 1.045 0.0110 . 2 . . . C 78 LEU HB3 . 25495 1 762 . 1 1 78 78 LEU HG H 1 1.042 0.0117 . 1 . . . C 78 LEU HG . 25495 1 763 . 1 1 78 78 LEU HD11 H 1 0.634 0.0066 . 2 . . . C 78 LEU HD11 . 25495 1 764 . 1 1 78 78 LEU HD12 H 1 0.634 0.0066 . 2 . . . C 78 LEU HD12 . 25495 1 765 . 1 1 78 78 LEU HD13 H 1 0.634 0.0066 . 2 . . . C 78 LEU HD13 . 25495 1 766 . 1 1 78 78 LEU HD21 H 1 0.616 0.0122 . 2 . . . C 78 LEU HD21 . 25495 1 767 . 1 1 78 78 LEU HD22 H 1 0.616 0.0122 . 2 . . . C 78 LEU HD22 . 25495 1 768 . 1 1 78 78 LEU HD23 H 1 0.616 0.0122 . 2 . . . C 78 LEU HD23 . 25495 1 769 . 1 1 78 78 LEU CA C 13 58.109 0.0726 . 1 . . . C 78 LEU CA . 25495 1 770 . 1 1 78 78 LEU CB C 13 41.480 0.0853 . 1 . . . C 78 LEU CB . 25495 1 771 . 1 1 78 78 LEU CD1 C 13 24.072 0.0000 . 2 . . . C 78 LEU CD1 . 25495 1 772 . 1 1 78 78 LEU CD2 C 13 25.918 0.0000 . 2 . . . C 78 LEU CD2 . 25495 1 773 . 1 1 78 78 LEU N N 15 118.537 0.0595 . 1 . . . C 78 LEU N . 25495 1 774 . 1 1 79 79 VAL H H 1 6.834 0.0084 . 1 . . . C 79 VAL H . 25495 1 775 . 1 1 79 79 VAL HA H 1 3.271 0.0074 . 1 . . . C 79 VAL HA . 25495 1 776 . 1 1 79 79 VAL HB H 1 2.301 0.0055 . 1 . . . C 79 VAL HB . 25495 1 777 . 1 1 79 79 VAL HG11 H 1 0.767 0.0179 . 2 . . . C 79 VAL HG11 . 25495 1 778 . 1 1 79 79 VAL HG12 H 1 0.767 0.0179 . 2 . . . C 79 VAL HG12 . 25495 1 779 . 1 1 79 79 VAL HG13 H 1 0.767 0.0179 . 2 . . . C 79 VAL HG13 . 25495 1 780 . 1 1 79 79 VAL HG21 H 1 1.020 0.0137 . 2 . . . C 79 VAL HG21 . 25495 1 781 . 1 1 79 79 VAL HG22 H 1 1.020 0.0137 . 2 . . . C 79 VAL HG22 . 25495 1 782 . 1 1 79 79 VAL HG23 H 1 1.020 0.0137 . 2 . . . C 79 VAL HG23 . 25495 1 783 . 1 1 79 79 VAL CA C 13 66.435 0.1907 . 1 . . . C 79 VAL CA . 25495 1 784 . 1 1 79 79 VAL CB C 13 31.014 0.0159 . 1 . . . C 79 VAL CB . 25495 1 785 . 1 1 79 79 VAL CG1 C 13 22.314 0.0000 . 2 . . . C 79 VAL CG1 . 25495 1 786 . 1 1 79 79 VAL N N 15 117.650 0.1599 . 1 . . . C 79 VAL N . 25495 1 787 . 1 1 80 80 MET H H 1 7.990 0.0213 . 1 . . . C 80 MET H . 25495 1 788 . 1 1 80 80 MET HA H 1 3.550 0.0036 . 1 . . . C 80 MET HA . 25495 1 789 . 1 1 80 80 MET HB2 H 1 1.965 0.0046 . 2 . . . C 80 MET HB2 . 25495 1 790 . 1 1 80 80 MET HB3 H 1 2.232 0.0014 . 2 . . . C 80 MET HB3 . 25495 1 791 . 1 1 80 80 MET HG2 H 1 2.104 0.0023 . 2 . . . C 80 MET HG2 . 25495 1 792 . 1 1 80 80 MET HG3 H 1 2.472 0.0031 . 2 . . . C 80 MET HG3 . 25495 1 793 . 1 1 80 80 MET HE1 H 1 1.884 0.0001 . 1 . . . C 80 MET HE1 . 25495 1 794 . 1 1 80 80 MET HE2 H 1 1.884 0.0001 . 1 . . . C 80 MET HE2 . 25495 1 795 . 1 1 80 80 MET HE3 H 1 1.884 0.0001 . 1 . . . C 80 MET HE3 . 25495 1 796 . 1 1 80 80 MET CA C 13 59.506 0.0175 . 1 . . . C 80 MET CA . 25495 1 797 . 1 1 80 80 MET CB C 13 34.002 0.0551 . 1 . . . C 80 MET CB . 25495 1 798 . 1 1 80 80 MET CG C 13 31.961 0.0000 . 1 . . . C 80 MET CG . 25495 1 799 . 1 1 80 80 MET N N 15 120.117 0.0743 . 1 . . . C 80 MET N . 25495 1 800 . 1 1 81 81 MET H H 1 8.148 0.0057 . 1 . . . C 81 MET H . 25495 1 801 . 1 1 81 81 MET HA H 1 4.074 0.0056 . 1 . . . C 81 MET HA . 25495 1 802 . 1 1 81 81 MET HB2 H 1 1.017 0.0180 . 2 . . . C 81 MET HB2 . 25495 1 803 . 1 1 81 81 MET HB3 H 1 1.371 0.0096 . 2 . . . C 81 MET HB3 . 25495 1 804 . 1 1 81 81 MET HG2 H 1 1.081 0.0055 . 2 . . . C 81 MET HG2 . 25495 1 805 . 1 1 81 81 MET HE1 H 1 1.563 0.0216 . 1 . . . C 81 MET HE1 . 25495 1 806 . 1 1 81 81 MET HE2 H 1 1.563 0.0216 . 1 . . . C 81 MET HE2 . 25495 1 807 . 1 1 81 81 MET HE3 H 1 1.563 0.0216 . 1 . . . C 81 MET HE3 . 25495 1 808 . 1 1 81 81 MET CA C 13 56.657 0.0789 . 1 . . . C 81 MET CA . 25495 1 809 . 1 1 81 81 MET CB C 13 32.334 0.0000 . 1 . . . C 81 MET CB . 25495 1 810 . 1 1 81 81 MET CG C 13 31.922 0.0000 . 1 . . . C 81 MET CG . 25495 1 811 . 1 1 81 81 MET N N 15 116.622 0.0886 . 1 . . . C 81 MET N . 25495 1 812 . 1 1 82 82 VAL H H 1 8.082 0.0105 . 1 . . . C 82 VAL H . 25495 1 813 . 1 1 82 82 VAL HA H 1 3.934 0.0120 . 1 . . . C 82 VAL HA . 25495 1 814 . 1 1 82 82 VAL HB H 1 2.219 0.0093 . 1 . . . C 82 VAL HB . 25495 1 815 . 1 1 82 82 VAL HG11 H 1 1.129 0.0075 . 2 . . . C 82 VAL HG11 . 25495 1 816 . 1 1 82 82 VAL HG12 H 1 1.129 0.0075 . 2 . . . C 82 VAL HG12 . 25495 1 817 . 1 1 82 82 VAL HG13 H 1 1.129 0.0075 . 2 . . . C 82 VAL HG13 . 25495 1 818 . 1 1 82 82 VAL HG21 H 1 1.026 0.0273 . 2 . . . C 82 VAL HG21 . 25495 1 819 . 1 1 82 82 VAL HG22 H 1 1.026 0.0273 . 2 . . . C 82 VAL HG22 . 25495 1 820 . 1 1 82 82 VAL HG23 H 1 1.026 0.0273 . 2 . . . C 82 VAL HG23 . 25495 1 821 . 1 1 82 82 VAL CA C 13 66.177 0.0355 . 1 . . . C 82 VAL CA . 25495 1 822 . 1 1 82 82 VAL CB C 13 31.243 0.1443 . 1 . . . C 82 VAL CB . 25495 1 823 . 1 1 82 82 VAL CG1 C 13 22.237 0.0000 . 2 . . . C 82 VAL CG1 . 25495 1 824 . 1 1 82 82 VAL N N 15 117.651 0.1094 . 1 . . . C 82 VAL N . 25495 1 825 . 1 1 83 83 ARG H H 1 8.086 0.0088 . 1 . . . C 83 ARG H . 25495 1 826 . 1 1 83 83 ARG HA H 1 3.821 0.0303 . 1 . . . C 83 ARG HA . 25495 1 827 . 1 1 83 83 ARG HB2 H 1 1.637 0.0122 . 2 . . . C 83 ARG HB2 . 25495 1 828 . 1 1 83 83 ARG HB3 H 1 1.663 0.0203 . 2 . . . C 83 ARG HB3 . 25495 1 829 . 1 1 83 83 ARG HG2 H 1 0.907 0.0049 . 2 . . . C 83 ARG HG2 . 25495 1 830 . 1 1 83 83 ARG HG3 H 1 1.355 0.0095 . 2 . . . C 83 ARG HG3 . 25495 1 831 . 1 1 83 83 ARG HD2 H 1 2.683 0.0095 . 2 . . . C 83 ARG HD2 . 25495 1 832 . 1 1 83 83 ARG HD3 H 1 2.679 0.0000 . 2 . . . C 83 ARG HD3 . 25495 1 833 . 1 1 83 83 ARG CA C 13 59.590 0.0412 . 1 . . . C 83 ARG CA . 25495 1 834 . 1 1 83 83 ARG CB C 13 29.982 0.0807 . 1 . . . C 83 ARG CB . 25495 1 835 . 1 1 83 83 ARG CG C 13 28.011 0.0000 . 1 . . . C 83 ARG CG . 25495 1 836 . 1 1 83 83 ARG CD C 13 43.456 0.0000 . 1 . . . C 83 ARG CD . 25495 1 837 . 1 1 83 83 ARG N N 15 120.226 0.1237 . 1 . . . C 83 ARG N . 25495 1 838 . 1 1 84 84 CYS H H 1 7.754 0.0042 . 1 . . . C 84 CYS H . 25495 1 839 . 1 1 84 84 CYS HA H 1 4.434 0.0095 . 1 . . . C 84 CYS HA . 25495 1 840 . 1 1 84 84 CYS HB2 H 1 3.026 0.0190 . 2 . . . C 84 CYS HB2 . 25495 1 841 . 1 1 84 84 CYS HB3 H 1 3.071 0.0000 . 2 . . . C 84 CYS HB3 . 25495 1 842 . 1 1 84 84 CYS CA C 13 61.537 0.0000 . 1 . . . C 84 CYS CA . 25495 1 843 . 1 1 84 84 CYS CB C 13 27.440 0.0000 . 1 . . . C 84 CYS CB . 25495 1 844 . 1 1 84 84 CYS N N 15 115.892 0.0744 . 1 . . . C 84 CYS N . 25495 1 845 . 1 1 85 85 MET HA H 1 4.416 0.0068 . 1 . . . C 85 MET HA . 25495 1 846 . 1 1 85 85 MET HB2 H 1 2.178 0.0206 . 2 . . . C 85 MET HB2 . 25495 1 847 . 1 1 85 85 MET HB3 H 1 2.253 0.0270 . 2 . . . C 85 MET HB3 . 25495 1 848 . 1 1 85 85 MET HG2 H 1 2.631 0.0069 . 2 . . . C 85 MET HG2 . 25495 1 849 . 1 1 85 85 MET HE1 H 1 2.106 0.0040 . 1 . . . C 85 MET HE1 . 25495 1 850 . 1 1 85 85 MET HE2 H 1 2.106 0.0040 . 1 . . . C 85 MET HE2 . 25495 1 851 . 1 1 85 85 MET HE3 H 1 2.106 0.0040 . 1 . . . C 85 MET HE3 . 25495 1 852 . 1 1 85 85 MET CA C 13 57.720 0.0557 . 1 . . . C 85 MET CA . 25495 1 853 . 1 1 85 85 MET CB C 13 34.275 0.0000 . 1 . . . C 85 MET CB . 25495 1 854 . 1 1 85 85 MET CG C 13 32.217 0.0000 . 1 . . . C 85 MET CG . 25495 1 855 . 1 1 86 86 LYS H H 1 7.886 0.0078 . 1 . . . C 86 LYS H . 25495 1 856 . 1 1 86 86 LYS HA H 1 4.348 0.0061 . 1 . . . C 86 LYS HA . 25495 1 857 . 1 1 86 86 LYS HB2 H 1 1.879 0.0101 . 2 . . . C 86 LYS HB2 . 25495 1 858 . 1 1 86 86 LYS HB3 H 1 1.954 0.0185 . 2 . . . C 86 LYS HB3 . 25495 1 859 . 1 1 86 86 LYS HG2 H 1 1.517 0.0045 . 2 . . . C 86 LYS HG2 . 25495 1 860 . 1 1 86 86 LYS HG3 H 1 1.535 0.0017 . 2 . . . C 86 LYS HG3 . 25495 1 861 . 1 1 86 86 LYS HD2 H 1 1.728 0.0124 . 2 . . . C 86 LYS HD2 . 25495 1 862 . 1 1 86 86 LYS HE2 H 1 2.997 0.0035 . 2 . . . C 86 LYS HE2 . 25495 1 863 . 1 1 86 86 LYS CA C 13 56.728 0.0622 . 1 . . . C 86 LYS CA . 25495 1 864 . 1 1 86 86 LYS CB C 13 33.369 0.0779 . 1 . . . C 86 LYS CB . 25495 1 865 . 1 1 86 86 LYS CG C 13 24.693 0.0000 . 1 . . . C 86 LYS CG . 25495 1 866 . 1 1 86 86 LYS CD C 13 28.976 0.0000 . 1 . . . C 86 LYS CD . 25495 1 867 . 1 1 86 86 LYS CE C 13 41.657 0.0000 . 1 . . . C 86 LYS CE . 25495 1 868 . 1 1 86 86 LYS N N 15 119.961 0.0929 . 1 . . . C 86 LYS N . 25495 1 869 . 1 1 87 87 ASP H H 1 8.219 0.0033 . 1 . . . C 87 ASP H . 25495 1 870 . 1 1 87 87 ASP HA H 1 4.721 0.0125 . 1 . . . C 87 ASP HA . 25495 1 871 . 1 1 87 87 ASP HB2 H 1 2.745 0.0000 . 2 . . . C 87 ASP HB2 . 25495 1 872 . 1 1 87 87 ASP CA C 13 54.582 0.0180 . 1 . . . C 87 ASP CA . 25495 1 873 . 1 1 87 87 ASP CB C 13 41.302 0.0714 . 1 . . . C 87 ASP CB . 25495 1 874 . 1 1 87 87 ASP N N 15 121.700 0.0733 . 1 . . . C 87 ASP N . 25495 1 875 . 1 1 88 88 ASP H H 1 8.256 0.0041 . 1 . . . C 88 ASP H . 25495 1 876 . 1 1 88 88 ASP HA H 1 4.732 0.0101 . 1 . . . C 88 ASP HA . 25495 1 877 . 1 1 88 88 ASP HB2 H 1 2.730 0.0000 . 2 . . . C 88 ASP HB2 . 25495 1 878 . 1 1 88 88 ASP HB3 H 1 2.728 0.0045 . 2 . . . C 88 ASP HB3 . 25495 1 879 . 1 1 88 88 ASP CA C 13 54.254 0.1349 . 1 . . . C 88 ASP CA . 25495 1 880 . 1 1 88 88 ASP CB C 13 41.348 0.1083 . 1 . . . C 88 ASP CB . 25495 1 881 . 1 1 88 88 ASP N N 15 121.739 0.0607 . 1 . . . C 88 ASP N . 25495 1 882 . 1 1 89 89 SER H H 1 7.925 0.0038 . 1 . . . C 89 SER H . 25495 1 883 . 1 1 89 89 SER HA H 1 4.245 0.0060 . 1 . . . C 89 SER HA . 25495 1 884 . 1 1 89 89 SER HB2 H 1 3.875 0.0042 . 2 . . . C 89 SER HB2 . 25495 1 885 . 1 1 89 89 SER HB3 H 1 3.889 0.0000 . 2 . . . C 89 SER HB3 . 25495 1 886 . 1 1 89 89 SER CA C 13 60.333 0.0000 . 1 . . . C 89 SER CA . 25495 1 887 . 1 1 89 89 SER CB C 13 64.904 0.0000 . 1 . . . C 89 SER CB . 25495 1 888 . 1 1 89 89 SER N N 15 121.300 0.0654 . 1 . . . C 89 SER N . 25495 1 889 . 2 2 1 1 ARG H H 1 8.286 0.0027 . 1 . . . . 144 ARG H . 25495 1 890 . 2 2 1 1 ARG HA H 1 4.265 0.0005 . 1 . . . . 144 ARG HA . 25495 1 891 . 2 2 1 1 ARG HB2 H 1 1.739 0.0000 . 2 . . . . 144 ARG HB2 . 25495 1 892 . 2 2 1 1 ARG HB3 H 1 1.809 0.0000 . 2 . . . . 144 ARG HB3 . 25495 1 893 . 2 2 1 1 ARG HG3 H 1 1.639 0.0000 . 2 . . . . 144 ARG HG3 . 25495 1 894 . 2 2 1 1 ARG HD2 H 1 3.200 0.0000 . 2 . . . . 144 ARG HD2 . 25495 1 895 . 2 2 2 2 ARG H H 1 8.457 0.0043 . 1 . . . . 145 ARG H . 25495 1 896 . 2 2 2 2 ARG HA H 1 4.369 0.0000 . 1 . . . . 145 ARG HA . 25495 1 897 . 2 2 2 2 ARG HB2 H 1 1.763 0.0050 . 2 . . . . 145 ARG HB2 . 25495 1 898 . 2 2 2 2 ARG HB3 H 1 1.825 0.0000 . 2 . . . . 145 ARG HB3 . 25495 1 899 . 2 2 2 2 ARG HG2 H 1 1.589 0.0000 . 2 . . . . 145 ARG HG2 . 25495 1 900 . 2 2 2 2 ARG HG3 H 1 1.650 0.0000 . 2 . . . . 145 ARG HG3 . 25495 1 901 . 2 2 2 2 ARG HD2 H 1 3.198 0.0000 . 2 . . . . 145 ARG HD2 . 25495 1 902 . 2 2 3 3 VAL HA H 1 4.081 0.0009 . 1 . . . . 146 VAL HA . 25495 1 903 . 2 2 3 3 VAL HG11 H 1 0.914 0.0010 . 2 . . . . 146 VAL HG11 . 25495 1 904 . 2 2 3 3 VAL HG12 H 1 0.914 0.0010 . 2 . . . . 146 VAL HG11 . 25495 1 905 . 2 2 3 3 VAL HG13 H 1 0.914 0.0010 . 2 . . . . 146 VAL HG11 . 25495 1 906 . 2 2 3 3 VAL HG21 H 1 0.898 0.0047 . 2 . . . . 146 VAL HG21 . 25495 1 907 . 2 2 3 3 VAL HG22 H 1 0.898 0.0047 . 2 . . . . 146 VAL HG21 . 25495 1 908 . 2 2 3 3 VAL HG23 H 1 0.898 0.0047 . 2 . . . . 146 VAL HG21 . 25495 1 909 . 2 2 4 4 ARG H H 1 8.382 0.0030 . 1 . . . . 147 ARG H . 25495 1 910 . 2 2 4 4 ARG HA H 1 4.413 0.0000 . 1 . . . . 147 ARG HA . 25495 1 911 . 2 2 4 4 ARG HB2 H 1 1.734 0.0000 . 2 . . . . 147 ARG HB2 . 25495 1 912 . 2 2 4 4 ARG HB3 H 1 1.822 0.0000 . 2 . . . . 147 ARG HB3 . 25495 1 913 . 2 2 4 4 ARG HG2 H 1 1.558 0.0000 . 2 . . . . 147 ARG HG2 . 25495 1 914 . 2 2 4 4 ARG HG3 H 1 1.634 0.0000 . 2 . . . . 147 ARG HG3 . 25495 1 915 . 2 2 4 4 ARG HD2 H 1 3.189 0.0000 . 2 . . . . 147 ARG HD2 . 25495 1 916 . 2 2 5 5 ILE H H 1 8.189 0.0065 . 1 . . . . 148 ILE H . 25495 1 917 . 2 2 5 5 ILE HA H 1 4.229 0.0024 . 1 . . . . 148 ILE HA . 25495 1 918 . 2 2 5 5 ILE HB H 1 1.820 0.0027 . 1 . . . . 148 ILE HB . 25495 1 919 . 2 2 5 5 ILE HG12 H 1 1.159 0.0038 . 2 . . . . 148 ILE HG12 . 25495 1 920 . 2 2 5 5 ILE HG13 H 1 1.476 0.0023 . 2 . . . . 148 ILE HG13 . 25495 1 921 . 2 2 5 5 ILE HG21 H 1 0.897 0.0000 . 1 . . . . 148 ILE HG21 . 25495 1 922 . 2 2 5 5 ILE HG22 H 1 0.897 0.0000 . 1 . . . . 148 ILE HG21 . 25495 1 923 . 2 2 5 5 ILE HG23 H 1 0.897 0.0000 . 1 . . . . 148 ILE HG21 . 25495 1 924 . 2 2 5 5 ILE HD11 H 1 0.836 0.0046 . 1 . . . . 148 ILE HD11 . 25495 1 925 . 2 2 5 5 ILE HD12 H 1 0.836 0.0046 . 1 . . . . 148 ILE HD11 . 25495 1 926 . 2 2 5 5 ILE HD13 H 1 0.836 0.0046 . 1 . . . . 148 ILE HD11 . 25495 1 927 . 2 2 6 6 SER HA H 1 4.084 0.0016 . 1 . . . . 149 SER HA . 25495 1 928 . 2 2 6 6 SER HB3 H 1 3.921 0.0032 . 2 . . . . 149 SER HB3 . 25495 1 929 . 2 2 7 7 ALA H H 1 8.571 0.0000 . 1 . . . . 150 ALA H . 25495 1 930 . 2 2 7 7 ALA HA H 1 4.151 0.0080 . 1 . . . . 150 ALA HA . 25495 1 931 . 2 2 7 7 ALA HB1 H 1 1.462 0.0044 . 1 . . . . 150 ALA HB1 . 25495 1 932 . 2 2 7 7 ALA HB2 H 1 1.462 0.0044 . 1 . . . . 150 ALA HB1 . 25495 1 933 . 2 2 7 7 ALA HB3 H 1 1.462 0.0044 . 1 . . . . 150 ALA HB1 . 25495 1 934 . 2 2 9 9 ALA H H 1 7.970 0.0029 . 1 . . . . 152 ALA H . 25495 1 935 . 2 2 9 9 ALA HA H 1 4.156 0.0089 . 1 . . . . 152 ALA HA . 25495 1 936 . 2 2 9 9 ALA HB1 H 1 1.481 0.0047 . 1 . . . . 152 ALA HB1 . 25495 1 937 . 2 2 9 9 ALA HB2 H 1 1.481 0.0047 . 1 . . . . 152 ALA HB1 . 25495 1 938 . 2 2 9 9 ALA HB3 H 1 1.481 0.0047 . 1 . . . . 152 ALA HB1 . 25495 1 939 . 2 2 10 10 MET H H 1 8.200 0.0011 . 1 . . . . 153 MET H . 25495 1 940 . 2 2 10 10 MET HA H 1 4.163 0.0134 . 1 . . . . 153 MET HA . 25495 1 941 . 2 2 10 10 MET HB2 H 1 2.172 0.0011 . 2 . . . . 153 MET HB2 . 25495 1 942 . 2 2 10 10 MET HB3 H 1 2.154 0.0020 . 2 . . . . 153 MET HB3 . 25495 1 943 . 2 2 10 10 MET HG2 H 1 2.486 0.0000 . 2 . . . . 153 MET HG2 . 25495 1 944 . 2 2 10 10 MET HG3 H 1 2.583 0.0000 . 2 . . . . 153 MET HG3 . 25495 1 945 . 2 2 10 10 MET HE1 H 1 2.046 0.0025 . 1 . . . . 153 MET HE1 . 25495 1 946 . 2 2 10 10 MET HE2 H 1 2.046 0.0025 . 1 . . . . 153 MET HE1 . 25495 1 947 . 2 2 10 10 MET HE3 H 1 2.046 0.0025 . 1 . . . . 153 MET HE1 . 25495 1 948 . 2 2 11 11 MET H H 1 8.212 0.0005 . 1 . . . . 154 MET H . 25495 1 949 . 2 2 11 11 MET HA H 1 4.357 0.0039 . 1 . . . . 154 MET HA . 25495 1 950 . 2 2 11 11 MET HB2 H 1 2.039 0.0261 . 2 . . . . 154 MET HB2 . 25495 1 951 . 2 2 11 11 MET HB3 H 1 2.145 0.0003 . 2 . . . . 154 MET HB3 . 25495 1 952 . 2 2 11 11 MET HG2 H 1 2.684 0.0000 . 2 . . . . 154 MET HG2 . 25495 1 953 . 2 2 11 11 MET HG3 H 1 2.686 0.0057 . 2 . . . . 154 MET HG3 . 25495 1 954 . 2 2 11 11 MET HE1 H 1 2.094 0.0061 . 1 . . . . 154 MET HE1 . 25495 1 955 . 2 2 11 11 MET HE2 H 1 2.094 0.0061 . 1 . . . . 154 MET HE1 . 25495 1 956 . 2 2 11 11 MET HE3 H 1 2.094 0.0061 . 1 . . . . 154 MET HE1 . 25495 1 957 . 2 2 12 12 GLN H H 1 8.212 0.0009 . 1 . . . . 155 GLN H . 25495 1 958 . 2 2 12 12 GLN HA H 1 4.064 0.0021 . 1 . . . . 155 GLN HA . 25495 1 959 . 2 2 12 12 GLN HB2 H 1 2.043 0.0184 . 2 . . . . 155 GLN HB2 . 25495 1 960 . 2 2 12 12 GLN HB3 H 1 2.100 0.0106 . 2 . . . . 155 GLN HB3 . 25495 1 961 . 2 2 12 12 GLN HG2 H 1 2.412 0.0038 . 2 . . . . 155 GLN HG2 . 25495 1 962 . 2 2 12 12 GLN HG3 H 1 2.445 0.0032 . 2 . . . . 155 GLN HG3 . 25495 1 963 . 2 2 12 12 GLN HE21 H 1 6.797 0.0000 . 2 . . . . 155 GLN HE21 . 25495 1 964 . 2 2 12 12 GLN HE22 H 1 7.498 0.0009 . 2 . . . . 155 GLN HE22 . 25495 1 965 . 2 2 13 13 ALA H H 1 7.935 0.0036 . 1 . . . . 156 ALA H . 25495 1 966 . 2 2 13 13 ALA HA H 1 4.219 0.0019 . 1 . . . . 156 ALA HA . 25495 1 967 . 2 2 13 13 ALA HB1 H 1 1.466 0.0046 . 1 . . . . 156 ALA HB1 . 25495 1 968 . 2 2 13 13 ALA HB2 H 1 1.466 0.0046 . 1 . . . . 156 ALA HB1 . 25495 1 969 . 2 2 13 13 ALA HB3 H 1 1.466 0.0046 . 1 . . . . 156 ALA HB1 . 25495 1 970 . 2 2 14 14 LEU H H 1 7.934 0.0032 . 1 . . . . 157 LEU H . 25495 1 971 . 2 2 14 14 LEU HA H 1 4.202 0.0000 . 1 . . . . 157 LEU HA . 25495 1 972 . 2 2 14 14 LEU HB2 H 1 1.743 0.0000 . 2 . . . . 157 LEU HB2 . 25495 1 973 . 2 2 14 14 LEU HB3 H 1 1.808 0.0000 . 2 . . . . 157 LEU HB3 . 25495 1 974 . 2 2 14 14 LEU HG H 1 1.547 0.0000 . 1 . . . . 157 LEU HG . 25495 1 975 . 2 2 14 14 LEU HD11 H 1 0.765 0.0024 . 2 . . . . 157 LEU HD11 . 25495 1 976 . 2 2 14 14 LEU HD12 H 1 0.765 0.0024 . 2 . . . . 157 LEU HD11 . 25495 1 977 . 2 2 14 14 LEU HD13 H 1 0.765 0.0024 . 2 . . . . 157 LEU HD11 . 25495 1 978 . 2 2 14 14 LEU HD21 H 1 0.898 0.0052 . 2 . . . . 157 LEU HD21 . 25495 1 979 . 2 2 14 14 LEU HD22 H 1 0.898 0.0052 . 2 . . . . 157 LEU HD21 . 25495 1 980 . 2 2 14 14 LEU HD23 H 1 0.898 0.0052 . 2 . . . . 157 LEU HD21 . 25495 1 981 . 2 2 15 15 LEU H H 1 8.148 0.0053 . 1 . . . . 158 LEU H . 25495 1 982 . 2 2 15 15 LEU HD11 H 1 0.848 0.0000 . 2 . . . . 158 LEU HD11 . 25495 1 983 . 2 2 15 15 LEU HD12 H 1 0.848 0.0000 . 2 . . . . 158 LEU HD11 . 25495 1 984 . 2 2 15 15 LEU HD13 H 1 0.848 0.0000 . 2 . . . . 158 LEU HD11 . 25495 1 985 . 2 2 15 15 LEU HD21 H 1 0.940 0.0023 . 2 . . . . 158 LEU HD21 . 25495 1 986 . 2 2 15 15 LEU HD22 H 1 0.940 0.0023 . 2 . . . . 158 LEU HD21 . 25495 1 987 . 2 2 15 15 LEU HD23 H 1 0.940 0.0023 . 2 . . . . 158 LEU HD21 . 25495 1 988 . 2 2 16 16 GLY H H 1 8.043 0.0047 . 1 . . . . 159 GLY H . 25495 1 989 . 2 2 16 16 GLY HA2 H 1 3.963 0.0000 . 2 . . . . 159 GLY HA2 . 25495 1 990 . 2 2 16 16 GLY HA3 H 1 4.268 0.0000 . 2 . . . . 159 GLY HA3 . 25495 1 991 . 2 2 17 17 ALA H H 1 8.007 0.0016 . 1 . . . . 160 ALA H . 25495 1 992 . 2 2 17 17 ALA HA H 1 4.289 0.0000 . 1 . . . . 160 ALA HA . 25495 1 993 . 2 2 17 17 ALA HB1 H 1 1.408 0.0092 . 1 . . . . 160 ALA HB1 . 25495 1 994 . 2 2 17 17 ALA HB2 H 1 1.408 0.0092 . 1 . . . . 160 ALA HB1 . 25495 1 995 . 2 2 17 17 ALA HB3 H 1 1.408 0.0092 . 1 . . . . 160 ALA HB1 . 25495 1 996 . 2 2 18 18 ARG H H 1 8.060 0.0036 . 1 . . . . 161 ARG H . 25495 1 997 . 2 2 18 18 ARG HA H 1 4.260 0.0000 . 1 . . . . 161 ARG HA . 25495 1 998 . 2 2 18 18 ARG HB2 H 1 1.799 0.0035 . 2 . . . . 161 ARG HB2 . 25495 1 999 . 2 2 18 18 ARG HB3 H 1 1.864 0.0000 . 2 . . . . 161 ARG HB3 . 25495 1 1000 . 2 2 18 18 ARG HG3 H 1 1.677 0.0006 . 2 . . . . 161 ARG HG3 . 25495 1 1001 . 2 2 18 18 ARG HD2 H 1 3.199 0.0000 . 2 . . . . 161 ARG HD2 . 25495 1 1002 . 2 2 19 19 HIS H H 1 8.260 0.0000 . 1 . . . . 162 HIS H . 25495 1 1003 . 2 2 19 19 HIS HA H 1 4.240 0.0000 . 1 . . . . 162 HIS HA . 25495 1 1004 . 2 2 19 19 HIS HB2 H 1 3.078 0.0000 . 2 . . . . 162 HIS HB2 . 25495 1 1005 . 2 2 19 19 HIS HB3 H 1 3.268 0.0030 . 2 . . . . 162 HIS HB3 . 25495 1 1006 . 2 2 19 19 HIS HD2 H 1 7.184 0.0007 . 1 . . . . 162 HIS HD2 . 25495 1 1007 . 2 2 19 19 HIS HE2 H 1 8.308 0.0016 . 1 . . . . 162 HIS HE2 . 25495 1 1008 . 2 2 21 21 GLU H H 1 8.486 0.0011 . 1 . . . . 164 GLU H . 25495 1 1009 . 2 2 21 21 GLU HA H 1 4.238 0.0000 . 1 . . . . 164 GLU HA . 25495 1 1010 . 2 2 21 21 GLU HB2 H 1 1.925 0.0000 . 2 . . . . 164 GLU HB2 . 25495 1 1011 . 2 2 21 21 GLU HB3 H 1 2.052 0.0078 . 2 . . . . 164 GLU HB3 . 25495 1 1012 . 2 2 21 21 GLU HG3 H 1 2.270 0.0000 . 2 . . . . 164 GLU HG3 . 25495 1 1013 . 2 2 22 22 SER H H 1 8.261 0.0000 . 1 . . . . 165 SER H . 25495 1 1014 . 2 2 22 22 SER HA H 1 4.426 0.0027 . 1 . . . . 165 SER HA . 25495 1 1015 . 2 2 22 22 SER HB2 H 1 3.868 0.0034 . 2 . . . . 165 SER HB2 . 25495 1 1016 . 2 2 22 22 SER HB3 H 1 3.897 0.0014 . 2 . . . . 165 SER HB3 . 25495 1 1017 . 2 2 23 23 LEU H H 1 8.155 0.0017 . 1 . . . . 166 LEU H . 25495 1 1018 . 2 2 23 23 LEU HA H 1 4.308 0.0064 . 1 . . . . 166 LEU HA . 25495 1 1019 . 2 2 23 23 LEU HB2 H 1 1.655 0.0165 . 2 . . . . 166 LEU HB2 . 25495 1 1020 . 2 2 23 23 LEU HB3 H 1 1.807 0.0000 . 2 . . . . 166 LEU HB3 . 25495 1 1021 . 2 2 23 23 LEU HG H 1 1.645 0.0002 . 1 . . . . 166 LEU HG . 25495 1 1022 . 2 2 23 23 LEU HD11 H 1 0.860 0.0147 . 2 . . . . 166 LEU HD11 . 25495 1 1023 . 2 2 23 23 LEU HD12 H 1 0.860 0.0147 . 2 . . . . 166 LEU HD11 . 25495 1 1024 . 2 2 23 23 LEU HD13 H 1 0.860 0.0147 . 2 . . . . 166 LEU HD11 . 25495 1 1025 . 2 2 23 23 LEU HD21 H 1 0.936 0.0006 . 2 . . . . 166 LEU HD21 . 25495 1 1026 . 2 2 23 23 LEU HD22 H 1 0.936 0.0006 . 2 . . . . 166 LEU HD21 . 25495 1 1027 . 2 2 23 23 LEU HD23 H 1 0.936 0.0006 . 2 . . . . 166 LEU HD21 . 25495 1 1028 . 2 2 24 24 ASP H H 1 8.238 0.0027 . 1 . . . . 167 ASP H . 25495 1 1029 . 2 2 24 24 ASP HA H 1 4.595 0.0012 . 1 . . . . 167 ASP HA . 25495 1 1030 . 2 2 24 24 ASP HB2 H 1 2.571 0.0000 . 2 . . . . 167 ASP HB2 . 25495 1 1031 . 2 2 24 24 ASP HB3 H 1 2.752 0.0000 . 2 . . . . 167 ASP HB3 . 25495 1 1032 . 2 2 25 25 LEU H H 1 8.183 0.0039 . 1 . . . . 168 LEU H . 25495 1 1033 . 2 2 25 25 LEU HA H 1 4.313 0.0025 . 1 . . . . 168 LEU HA . 25495 1 1034 . 2 2 25 25 LEU HB2 H 1 1.658 0.0099 . 2 . . . . 168 LEU HB2 . 25495 1 1035 . 2 2 25 25 LEU HB3 H 1 1.827 0.0000 . 2 . . . . 168 LEU HB3 . 25495 1 1036 . 2 2 25 25 LEU HG H 1 1.644 0.0011 . 1 . . . . 168 LEU HG . 25495 1 1037 . 2 2 25 25 LEU HD11 H 1 0.844 0.0111 . 2 . . . . 168 LEU HD11 . 25495 1 1038 . 2 2 25 25 LEU HD12 H 1 0.844 0.0111 . 2 . . . . 168 LEU HD11 . 25495 1 1039 . 2 2 25 25 LEU HD13 H 1 0.844 0.0111 . 2 . . . . 168 LEU HD11 . 25495 1 1040 . 2 2 25 25 LEU HD21 H 1 0.936 0.0000 . 2 . . . . 168 LEU HD21 . 25495 1 1041 . 2 2 25 25 LEU HD22 H 1 0.936 0.0000 . 2 . . . . 168 LEU HD21 . 25495 1 1042 . 2 2 25 25 LEU HD23 H 1 0.936 0.0000 . 2 . . . . 168 LEU HD21 . 25495 1 1043 . 2 2 26 26 ARG H H 1 8.254 0.0042 . 1 . . . . 169 ARG H . 25495 1 1044 . 2 2 26 26 ARG HA H 1 4.263 0.0000 . 1 . . . . 169 ARG HA . 25495 1 1045 . 2 2 26 26 ARG HB2 H 1 1.820 0.0000 . 2 . . . . 169 ARG HB2 . 25495 1 1046 . 2 2 26 26 ARG HB3 H 1 1.907 0.0000 . 2 . . . . 169 ARG HB3 . 25495 1 1047 . 2 2 26 26 ARG HG3 H 1 1.655 0.0000 . 2 . . . . 169 ARG HG3 . 25495 1 1048 . 2 2 26 26 ARG HD2 H 1 2.688 0.0000 . 2 . . . . 169 ARG HD2 . 25495 1 1049 . 2 2 27 27 ALA H H 1 8.071 0.0035 . 1 . . . . 170 ALA H . 25495 1 1050 . 2 2 27 27 ALA HA H 1 4.271 0.0000 . 1 . . . . 170 ALA HA . 25495 1 1051 . 2 2 27 27 ALA HB1 H 1 1.405 0.0000 . 1 . . . . 170 ALA HB1 . 25495 1 1052 . 2 2 27 27 ALA HB2 H 1 1.405 0.0000 . 1 . . . . 170 ALA HB1 . 25495 1 1053 . 2 2 27 27 ALA HB3 H 1 1.405 0.0000 . 1 . . . . 170 ALA HB1 . 25495 1 stop_ save_