data_5298 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5298 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for the PPIase domain from E. coli trigger factor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-02-20 _Entry.Accession_date 2002-02-20 _Entry.Last_release_date 2003-06-25 _Entry.Original_release_date 2003-06-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Guennadi Kozlov . . . 5298 2 Jean-Francois Trempe . . . 5298 3 Audry Perreault . . . 5298 4 Molly Wong . . . 5298 5 Aleksej Denisov . . . 5298 6 Shaifali Ghandi . . . 5298 7 Kalle Gehring . . . 5298 8 Irena Ekiel . . . 5298 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5298 coupling_constants 1 5298 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 536 5298 '13C chemical shifts' 187 5298 '15N chemical shifts' 98 5298 'coupling constants' 82 5298 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2003-06-25 2002-02-20 original author . 5298 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5298 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution structure of the closed form of a peptidyl-prolyl isomerase reveals the mechanism of protein folding ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Guennadi Kozlov . . . 5298 1 2 Jean-Francois Trempe . . . 5298 1 3 Audry Perreault . . . 5298 1 4 Molly Wong . . . 5298 1 5 Aleksej Denisov . . . 5298 1 6 Shaifali Ghandi . . . 5298 1 7 Kalle Gehring . . . 5298 1 8 Irena Ekiel . . . 5298 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 5298 1 PPIase 5298 1 'trigger factor' 5298 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PPIase _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PPIase _Assembly.Entry_ID 5298 _Assembly.ID 1 _Assembly.Name 'PPIase monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5298 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 PPIase 1 $PPIase . . . native . . . . . 5298 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 . PDB 1L1P . . . . . . 5298 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'PPIase monomer' system 5298 1 PPIase abbreviation 5298 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'peptidyl-prolyl cis/trans isomerase' 5298 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PPIase _Entity.Sf_category entity _Entity.Sf_framecode PPIase _Entity.Entry_ID 5298 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'peptidyl-prolyl isomerase' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMQATWKEKDGAVEAEDR VTIDFTGSVDGEEFEGGKAS DFVLAMGQGRMIPGFEDGIK GHKAGEEFTIDVTFPEEYHA ENLKGKAAKFAINLKKVEER ELPELT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 106 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11647 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The N-terminal residues GSHM are a cloning artifact.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 no BMRB 19835 . entity_2 . . . . . 96.23 443 100.00 100.00 4.45e-63 . . . . 5298 1 2 no BMRB 19836 . entity_2 . . . . . 96.23 443 100.00 100.00 4.45e-63 . . . . 5298 1 3 no BMRB 19837 . entity_2 . . . . . 96.23 443 100.00 100.00 4.45e-63 . . . . 5298 1 4 no PDB 1L1P . "Solution Structure Of The Ppiase Domain From E. Coli Trigger Factor" . . . . . 100.00 106 100.00 100.00 1.16e-68 . . . . 5298 1 5 no PDB 1W26 . "Trigger Factor In Complex With The Ribosome Forms A Molecular Cradle For Nascent Proteins" . . . . . 97.17 432 97.09 97.09 2.83e-61 . . . . 5298 1 6 no PDB 2MLX . "Nmr Structure Of E. Coli Trigger Factor In Complex With Unfolded Phoa220-310" . . . . . 96.23 443 100.00 100.00 4.45e-63 . . . . 5298 1 7 no PDB 2MLY . "Nmr Structure Of E. Coli Trigger Factor In Complex With Unfolded Phoa1-150" . . . . . 96.23 443 100.00 100.00 4.45e-63 . . . . 5298 1 8 no PDB 2MLZ . "Nmr Structure Of E. Coli Trigger Factor In Complex With Unfolded Phoa365-471" . . . . . 96.23 443 100.00 100.00 4.45e-63 . . . . 5298 1 9 no PDB 2VRH . "Structure Of The E. Coli Trigger Factor Bound To A Translating Ribosome" . . . . . 97.17 432 97.09 97.09 2.83e-61 . . . . 5298 1 10 no DBJ BAB33913 . "trigger factor [Escherichia coli O157:H7 str. Sakai]" . . . . . 96.23 432 100.00 100.00 1.86e-63 . . . . 5298 1 11 no DBJ BAD98926 . "trigger factor tag [Expression vector pColdTF]" . . . . . 96.23 489 100.00 100.00 1.52e-62 . . . . 5298 1 12 no DBJ BAE76216 . "peptidyl-prolyl cis/trans isomerase [Escherichia coli str. K-12 substr. W3110]" . . . . . 96.23 432 100.00 100.00 1.86e-63 . . . . 5298 1 13 no DBJ BAG75986 . "trigger factor [Escherichia coli SE11]" . . . . . 96.23 432 99.02 100.00 6.29e-63 . . . . 5298 1 14 no DBJ BAH62052 . "trigger factor [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" . . . . . 96.23 432 97.06 99.02 9.44e-62 . . . . 5298 1 15 no EMBL CAP74970 . "Trigger factor [Escherichia coli LF82]" . . . . . 96.23 432 100.00 100.00 2.05e-63 . . . . 5298 1 16 no EMBL CAQ30908 . "trigger factor; a molecular chaperone involved in cell division [Escherichia coli BL21(DE3)]" . . . . . 96.23 432 100.00 100.00 1.86e-63 . . . . 5298 1 17 no EMBL CAQ90076 . "peptidyl-prolyl cis/trans isomerase (trigger factor) [Escherichia fergusonii ATCC 35469]" . . . . . 96.23 432 97.06 99.02 1.46e-61 . . . . 5298 1 18 no EMBL CAQ97312 . "peptidyl-prolyl cis/trans isomerase (trigger factor) [Escherichia coli IAI1]" . . . . . 96.23 432 100.00 100.00 1.86e-63 . . . . 5298 1 19 no EMBL CAR01780 . "peptidyl-prolyl cis/trans isomerase (trigger factor) [Escherichia coli S88]" . . . . . 96.23 429 100.00 100.00 1.75e-63 . . . . 5298 1 20 no GB AAA62791 . "trigger factor [Escherichia coli]" . . . . . 96.23 432 100.00 100.00 1.82e-63 . . . . 5298 1 21 no GB AAB40192 . "trigger factor [Escherichia coli]" . . . . . 96.23 432 100.00 100.00 1.86e-63 . . . . 5298 1 22 no GB AAC73539 . "peptidyl-prolyl cis/trans isomerase (trigger factor) [Escherichia coli str. K-12 substr. MG1655]" . . . . . 96.23 432 100.00 100.00 1.86e-63 . . . . 5298 1 23 no GB AAG54786 . "trigger factor; a molecular chaperone involved in cell division [Escherichia coli O157:H7 str. EDL933]" . . . . . 96.23 432 100.00 100.00 1.86e-63 . . . . 5298 1 24 no GB AAN42037 . "trigger factor [Shigella flexneri 2a str. 301]" . . . . . 96.23 432 100.00 100.00 1.86e-63 . . . . 5298 1 25 no REF NP_286178 . "trigger factor [Escherichia coli O157:H7 str. EDL933]" . . . . . 96.23 432 100.00 100.00 1.86e-63 . . . . 5298 1 26 no REF NP_308517 . "trigger factor [Escherichia coli O157:H7 str. Sakai]" . . . . . 96.23 432 100.00 100.00 1.86e-63 . . . . 5298 1 27 no REF NP_414970 . "peptidyl-prolyl cis/trans isomerase (trigger factor) [Escherichia coli str. K-12 substr. MG1655]" . . . . . 96.23 432 100.00 100.00 1.86e-63 . . . . 5298 1 28 no REF NP_706330 . "trigger factor [Shigella flexneri 2a str. 301]" . . . . . 96.23 432 100.00 100.00 1.86e-63 . . . . 5298 1 29 no REF NP_752485 . "trigger factor [Escherichia coli CFT073]" . . . . . 96.23 432 100.00 100.00 2.05e-63 . . . . 5298 1 30 no SP A1A8A5 . "RecName: Full=Trigger factor; Short=TF; AltName: Full=PPIase [Escherichia coli APEC O1]" . . . . . 96.23 429 100.00 100.00 1.75e-63 . . . . 5298 1 31 no SP A6T5H9 . "RecName: Full=Trigger factor; Short=TF; AltName: Full=PPIase [Klebsiella pneumoniae subsp. pneumoniae MGH 78578]" . . . . . 96.23 432 97.06 99.02 9.44e-62 . . . . 5298 1 32 no SP A7ZIJ4 . "RecName: Full=Trigger factor; Short=TF; AltName: Full=PPIase [Escherichia coli E24377A]" . . . . . 96.23 432 99.02 100.00 6.29e-63 . . . . 5298 1 33 no SP A7ZX94 . "RecName: Full=Trigger factor; Short=TF; AltName: Full=PPIase [Escherichia coli HS]" . . . . . 96.23 432 100.00 100.00 1.86e-63 . . . . 5298 1 34 no SP A8AK17 . "RecName: Full=Trigger factor; Short=TF; AltName: Full=PPIase [Citrobacter koseri ATCC BAA-895]" . . . . . 96.23 432 97.06 99.02 8.76e-62 . . . . 5298 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'peptidyl-prolyl isomerase' common 5298 1 PPIase abbreviation 5298 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 . GLY . 5298 1 2 . SER . 5298 1 3 . HIS . 5298 1 4 . MET . 5298 1 5 . GLN . 5298 1 6 . ALA . 5298 1 7 . THR . 5298 1 8 . TRP . 5298 1 9 . LYS . 5298 1 10 . GLU . 5298 1 11 . LYS . 5298 1 12 . ASP . 5298 1 13 . GLY . 5298 1 14 . ALA . 5298 1 15 . VAL . 5298 1 16 . GLU . 5298 1 17 . ALA . 5298 1 18 . GLU . 5298 1 19 . ASP . 5298 1 20 . ARG . 5298 1 21 . VAL . 5298 1 22 . THR . 5298 1 23 . ILE . 5298 1 24 . ASP . 5298 1 25 . PHE . 5298 1 26 . THR . 5298 1 27 . GLY . 5298 1 28 . SER . 5298 1 29 . VAL . 5298 1 30 . ASP . 5298 1 31 . GLY . 5298 1 32 . GLU . 5298 1 33 . GLU . 5298 1 34 . PHE . 5298 1 35 . GLU . 5298 1 36 . GLY . 5298 1 37 . GLY . 5298 1 38 . LYS . 5298 1 39 . ALA . 5298 1 40 . SER . 5298 1 41 . ASP . 5298 1 42 . PHE . 5298 1 43 . VAL . 5298 1 44 . LEU . 5298 1 45 . ALA . 5298 1 46 . MET . 5298 1 47 . GLY . 5298 1 48 . GLN . 5298 1 49 . GLY . 5298 1 50 . ARG . 5298 1 51 . MET . 5298 1 52 . ILE . 5298 1 53 . PRO . 5298 1 54 . GLY . 5298 1 55 . PHE . 5298 1 56 . GLU . 5298 1 57 . ASP . 5298 1 58 . GLY . 5298 1 59 . ILE . 5298 1 60 . LYS . 5298 1 61 . GLY . 5298 1 62 . HIS . 5298 1 63 . LYS . 5298 1 64 . ALA . 5298 1 65 . GLY . 5298 1 66 . GLU . 5298 1 67 . GLU . 5298 1 68 . PHE . 5298 1 69 . THR . 5298 1 70 . ILE . 5298 1 71 . ASP . 5298 1 72 . VAL . 5298 1 73 . THR . 5298 1 74 . PHE . 5298 1 75 . PRO . 5298 1 76 . GLU . 5298 1 77 . GLU . 5298 1 78 . TYR . 5298 1 79 . HIS . 5298 1 80 . ALA . 5298 1 81 . GLU . 5298 1 82 . ASN . 5298 1 83 . LEU . 5298 1 84 . LYS . 5298 1 85 . GLY . 5298 1 86 . LYS . 5298 1 87 . ALA . 5298 1 88 . ALA . 5298 1 89 . LYS . 5298 1 90 . PHE . 5298 1 91 . ALA . 5298 1 92 . ILE . 5298 1 93 . ASN . 5298 1 94 . LEU . 5298 1 95 . LYS . 5298 1 96 . LYS . 5298 1 97 . VAL . 5298 1 98 . GLU . 5298 1 99 . GLU . 5298 1 100 . ARG . 5298 1 101 . GLU . 5298 1 102 . LEU . 5298 1 103 . PRO . 5298 1 104 . GLU . 5298 1 105 . LEU . 5298 1 106 . THR . 5298 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 . GLY 1 1 5298 1 . SER 2 2 5298 1 . HIS 3 3 5298 1 . MET 4 4 5298 1 . GLN 5 5 5298 1 . ALA 6 6 5298 1 . THR 7 7 5298 1 . TRP 8 8 5298 1 . LYS 9 9 5298 1 . GLU 10 10 5298 1 . LYS 11 11 5298 1 . ASP 12 12 5298 1 . GLY 13 13 5298 1 . ALA 14 14 5298 1 . VAL 15 15 5298 1 . GLU 16 16 5298 1 . ALA 17 17 5298 1 . GLU 18 18 5298 1 . ASP 19 19 5298 1 . ARG 20 20 5298 1 . VAL 21 21 5298 1 . THR 22 22 5298 1 . ILE 23 23 5298 1 . ASP 24 24 5298 1 . PHE 25 25 5298 1 . THR 26 26 5298 1 . GLY 27 27 5298 1 . SER 28 28 5298 1 . VAL 29 29 5298 1 . ASP 30 30 5298 1 . GLY 31 31 5298 1 . GLU 32 32 5298 1 . GLU 33 33 5298 1 . PHE 34 34 5298 1 . GLU 35 35 5298 1 . GLY 36 36 5298 1 . GLY 37 37 5298 1 . LYS 38 38 5298 1 . ALA 39 39 5298 1 . SER 40 40 5298 1 . ASP 41 41 5298 1 . PHE 42 42 5298 1 . VAL 43 43 5298 1 . LEU 44 44 5298 1 . ALA 45 45 5298 1 . MET 46 46 5298 1 . GLY 47 47 5298 1 . GLN 48 48 5298 1 . GLY 49 49 5298 1 . ARG 50 50 5298 1 . MET 51 51 5298 1 . ILE 52 52 5298 1 . PRO 53 53 5298 1 . GLY 54 54 5298 1 . PHE 55 55 5298 1 . GLU 56 56 5298 1 . ASP 57 57 5298 1 . GLY 58 58 5298 1 . ILE 59 59 5298 1 . LYS 60 60 5298 1 . GLY 61 61 5298 1 . HIS 62 62 5298 1 . LYS 63 63 5298 1 . ALA 64 64 5298 1 . GLY 65 65 5298 1 . GLU 66 66 5298 1 . GLU 67 67 5298 1 . PHE 68 68 5298 1 . THR 69 69 5298 1 . ILE 70 70 5298 1 . ASP 71 71 5298 1 . VAL 72 72 5298 1 . THR 73 73 5298 1 . PHE 74 74 5298 1 . PRO 75 75 5298 1 . GLU 76 76 5298 1 . GLU 77 77 5298 1 . TYR 78 78 5298 1 . HIS 79 79 5298 1 . ALA 80 80 5298 1 . GLU 81 81 5298 1 . ASN 82 82 5298 1 . LEU 83 83 5298 1 . LYS 84 84 5298 1 . GLY 85 85 5298 1 . LYS 86 86 5298 1 . ALA 87 87 5298 1 . ALA 88 88 5298 1 . LYS 89 89 5298 1 . PHE 90 90 5298 1 . ALA 91 91 5298 1 . ILE 92 92 5298 1 . ASN 93 93 5298 1 . LEU 94 94 5298 1 . LYS 95 95 5298 1 . LYS 96 96 5298 1 . VAL 97 97 5298 1 . GLU 98 98 5298 1 . GLU 99 99 5298 1 . ARG 100 100 5298 1 . GLU 101 101 5298 1 . LEU 102 102 5298 1 . PRO 103 103 5298 1 . GLU 104 104 5298 1 . LEU 105 105 5298 1 . THR 106 106 5298 1 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 5298 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PPIase . 562 . . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 5298 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 5298 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PPIase . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 . . . . . . . . . . . . plasmid . . . . . . . . . 5298 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5298 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'peptidyl-prolyl isomerase' . . . 1 $PPIase . . . 2.0 3.0 mM . . . . 5298 1 2 NaCl . . . . . . . 100 . . mM . . . . 5298 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5298 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'peptidyl-prolyl isomerase' [U-15N] . . 1 $PPIase . . . 2.0 3.0 mM . . . . 5298 2 2 NaCl . . . . . . . 100 . . mM . . . . 5298 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5298 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'peptidyl-prolyl isomerase' '[U-13C; U-15N]' . . 1 $PPIase . . . 2.0 3.0 mM . . . . 5298 3 2 NaCl . . . . . . . 100 . . mM . . . . 5298 3 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 5298 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 0.1 n/a 5298 1 temperature 303 1 K 5298 1 'ionic strength' 0.1 . M 5298 1 pressure 1 . atm 5298 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5298 _Software.ID 1 _Software.Name XWINNMR _Software.Version 2.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection' 5298 1 stop_ save_ save_GIFA _Software.Sf_category software _Software.Sf_framecode GIFA _Software.Entry_ID 5298 _Software.ID 2 _Software.Name GIFA _Software.Version 4.31 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 5298 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5298 _Software.ID 3 _Software.Name XEASY _Software.Version 1.3.13 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignments' 5298 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5298 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5298 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 500 . . . 5298 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 5298 _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-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5298 1 2 '3D 1H-1H-15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5298 1 3 '3D 1H-1H-15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5298 1 4 '3D HNHA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5298 1 5 '3D CBCA(CO)NH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5298 1 6 '3D HNCACB' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5298 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5298 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5298 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 1H-1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5298 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 1H-1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5298 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D HNHA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5298 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5298 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5298 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5298 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5298 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5298 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5298 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5298 1 . . 2 $sample_2 . 5298 1 . . 3 $sample_3 . 5298 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 4 4 MET CA C 13 54.8 0.20 . 1 . . . . . . . . 5298 1 2 . 1 1 4 4 MET CB C 13 32.6 0.20 . 1 . . . . . . . . 5298 1 3 . 1 1 5 5 GLN N N 15 121.5 0.25 . 1 . . . . . . . . 5298 1 4 . 1 1 5 5 GLN H H 1 8.60 0.01 . 1 . . . . . . . . 5298 1 5 . 1 1 5 5 GLN CA C 13 55.1 0.20 . 1 . . . . . . . . 5298 1 6 . 1 1 5 5 GLN HA H 1 4.61 0.01 . 1 . . . . . . . . 5298 1 7 . 1 1 5 5 GLN CB C 13 29.3 0.20 . 1 . . . . . . . . 5298 1 8 . 1 1 5 5 GLN HB2 H 1 2.34 0.01 . 2 . . . . . . . . 5298 1 9 . 1 1 5 5 GLN HB3 H 1 2.21 0.01 . 2 . . . . . . . . 5298 1 10 . 1 1 5 5 GLN HG2 H 1 2.77 0.01 . 2 . . . . . . . . 5298 1 11 . 1 1 5 5 GLN HG3 H 1 2.61 0.01 . 2 . . . . . . . . 5298 1 12 . 1 1 6 6 ALA N N 15 125.4 0.25 . 1 . . . . . . . . 5298 1 13 . 1 1 6 6 ALA H H 1 8.53 0.01 . 1 . . . . . . . . 5298 1 14 . 1 1 6 6 ALA CA C 13 52.0 0.20 . 1 . . . . . . . . 5298 1 15 . 1 1 6 6 ALA HA H 1 4.56 0.01 . 1 . . . . . . . . 5298 1 16 . 1 1 6 6 ALA CB C 13 19.4 0.20 . 1 . . . . . . . . 5298 1 17 . 1 1 6 6 ALA HB1 H 1 1.40 0.01 . 1 . . . . . . . . 5298 1 18 . 1 1 6 6 ALA HB2 H 1 1.40 0.01 . 1 . . . . . . . . 5298 1 19 . 1 1 6 6 ALA HB3 H 1 1.40 0.01 . 1 . . . . . . . . 5298 1 20 . 1 1 7 7 THR N N 15 115.0 0.25 . 1 . . . . . . . . 5298 1 21 . 1 1 7 7 THR H H 1 8.37 0.01 . 1 . . . . . . . . 5298 1 22 . 1 1 7 7 THR CA C 13 61.1 0.20 . 1 . . . . . . . . 5298 1 23 . 1 1 7 7 THR HA H 1 4.68 0.01 . 1 . . . . . . . . 5298 1 24 . 1 1 7 7 THR CB C 13 70.2 0.20 . 1 . . . . . . . . 5298 1 25 . 1 1 7 7 THR HB H 1 4.38 0.01 . 1 . . . . . . . . 5298 1 26 . 1 1 7 7 THR HG21 H 1 1.40 0.01 . 1 . . . . . . . . 5298 1 27 . 1 1 7 7 THR HG22 H 1 1.40 0.01 . 1 . . . . . . . . 5298 1 28 . 1 1 7 7 THR HG23 H 1 1.40 0.01 . 1 . . . . . . . . 5298 1 29 . 1 1 8 8 TRP N N 15 123.3 0.25 . 1 . . . . . . . . 5298 1 30 . 1 1 8 8 TRP H H 1 8.63 0.01 . 1 . . . . . . . . 5298 1 31 . 1 1 8 8 TRP CA C 13 56.0 0.20 . 1 . . . . . . . . 5298 1 32 . 1 1 8 8 TRP HA H 1 5.29 0.01 . 1 . . . . . . . . 5298 1 33 . 1 1 8 8 TRP CB C 13 32.4 0.20 . 1 . . . . . . . . 5298 1 34 . 1 1 8 8 TRP HB2 H 1 3.14 0.01 . 2 . . . . . . . . 5298 1 35 . 1 1 8 8 TRP HB3 H 1 2.99 0.01 . 2 . . . . . . . . 5298 1 36 . 1 1 8 8 TRP HD1 H 1 7.29 0.01 . 1 . . . . . . . . 5298 1 37 . 1 1 8 8 TRP HE3 H 1 7.22 0.01 . 1 . . . . . . . . 5298 1 38 . 1 1 8 8 TRP HE1 H 1 10.12 0.01 . 1 . . . . . . . . 5298 1 39 . 1 1 8 8 TRP HZ3 H 1 7.31 0.01 . 1 . . . . . . . . 5298 1 40 . 1 1 8 8 TRP HZ2 H 1 7.59 0.01 . 1 . . . . . . . . 5298 1 41 . 1 1 8 8 TRP HH2 H 1 7.42 0.01 . 1 . . . . . . . . 5298 1 42 . 1 1 9 9 LYS N N 15 121.8 0.25 . 1 . . . . . . . . 5298 1 43 . 1 1 9 9 LYS H H 1 9.78 0.01 . 1 . . . . . . . . 5298 1 44 . 1 1 9 9 LYS CA C 13 54.0 0.20 . 1 . . . . . . . . 5298 1 45 . 1 1 9 9 LYS HA H 1 5.19 0.01 . 1 . . . . . . . . 5298 1 46 . 1 1 9 9 LYS CB C 13 35.6 0.20 . 1 . . . . . . . . 5298 1 47 . 1 1 9 9 LYS HB2 H 1 2.09 0.01 . 2 . . . . . . . . 5298 1 48 . 1 1 9 9 LYS HB3 H 1 1.65 0.01 . 2 . . . . . . . . 5298 1 49 . 1 1 9 9 LYS HG2 H 1 1.66 0.01 . 2 . . . . . . . . 5298 1 50 . 1 1 9 9 LYS HD3 H 1 1.94 0.01 . 2 . . . . . . . . 5298 1 51 . 1 1 9 9 LYS HE2 H 1 3.15 0.01 . 2 . . . . . . . . 5298 1 52 . 1 1 10 10 GLU N N 15 124.2 0.25 . 1 . . . . . . . . 5298 1 53 . 1 1 10 10 GLU H H 1 9.11 0.01 . 1 . . . . . . . . 5298 1 54 . 1 1 10 10 GLU CA C 13 58.0 0.20 . 1 . . . . . . . . 5298 1 55 . 1 1 10 10 GLU HA H 1 4.67 0.01 . 1 . . . . . . . . 5298 1 56 . 1 1 10 10 GLU CB C 13 30.0 0.20 . 1 . . . . . . . . 5298 1 57 . 1 1 10 10 GLU HB2 H 1 2.29 0.01 . 2 . . . . . . . . 5298 1 58 . 1 1 10 10 GLU HB3 H 1 2.50 0.01 . 2 . . . . . . . . 5298 1 59 . 1 1 10 10 GLU HG2 H 1 2.69 0.01 . 2 . . . . . . . . 5298 1 60 . 1 1 11 11 LYS N N 15 123.9 0.25 . 1 . . . . . . . . 5298 1 61 . 1 1 11 11 LYS H H 1 9.08 0.01 . 1 . . . . . . . . 5298 1 62 . 1 1 11 11 LYS CA C 13 54.1 0.20 . 1 . . . . . . . . 5298 1 63 . 1 1 11 11 LYS HA H 1 5.02 0.01 . 1 . . . . . . . . 5298 1 64 . 1 1 11 11 LYS CB C 13 35.7 0.20 . 1 . . . . . . . . 5298 1 65 . 1 1 11 11 LYS HB2 H 1 1.93 0.01 . 2 . . . . . . . . 5298 1 66 . 1 1 11 11 LYS HG2 H 1 1.39 0.01 . 2 . . . . . . . . 5298 1 67 . 1 1 11 11 LYS HD2 H 1 1.71 0.01 . 2 . . . . . . . . 5298 1 68 . 1 1 12 12 ASP N N 15 123.6 0.25 . 1 . . . . . . . . 5298 1 69 . 1 1 12 12 ASP H H 1 8.95 0.01 . 1 . . . . . . . . 5298 1 70 . 1 1 12 12 ASP CA C 13 53.0 0.20 . 1 . . . . . . . . 5298 1 71 . 1 1 12 12 ASP HA H 1 5.12 0.01 . 1 . . . . . . . . 5298 1 72 . 1 1 12 12 ASP CB C 13 40.1 0.20 . 1 . . . . . . . . 5298 1 73 . 1 1 12 12 ASP HB2 H 1 2.97 0.01 . 2 . . . . . . . . 5298 1 74 . 1 1 12 12 ASP HB3 H 1 2.91 0.01 . 2 . . . . . . . . 5298 1 75 . 1 1 13 13 GLY N N 15 106.4 0.25 . 1 . . . . . . . . 5298 1 76 . 1 1 13 13 GLY H H 1 7.52 0.01 . 1 . . . . . . . . 5298 1 77 . 1 1 13 13 GLY CA C 13 43.8 0.20 . 1 . . . . . . . . 5298 1 78 . 1 1 13 13 GLY HA2 H 1 4.42 0.01 . 2 . . . . . . . . 5298 1 79 . 1 1 13 13 GLY HA3 H 1 4.14 0.01 . 2 . . . . . . . . 5298 1 80 . 1 1 14 14 ALA N N 15 120.0 0.25 . 1 . . . . . . . . 5298 1 81 . 1 1 14 14 ALA H H 1 8.47 0.01 . 1 . . . . . . . . 5298 1 82 . 1 1 14 14 ALA CA C 13 50.8 0.20 . 1 . . . . . . . . 5298 1 83 . 1 1 14 14 ALA HA H 1 4.43 0.01 . 1 . . . . . . . . 5298 1 84 . 1 1 14 14 ALA CB C 13 19.9 0.20 . 1 . . . . . . . . 5298 1 85 . 1 1 14 14 ALA HB1 H 1 1.35 0.01 . 1 . . . . . . . . 5298 1 86 . 1 1 14 14 ALA HB2 H 1 1.35 0.01 . 1 . . . . . . . . 5298 1 87 . 1 1 14 14 ALA HB3 H 1 1.35 0.01 . 1 . . . . . . . . 5298 1 88 . 1 1 15 15 VAL N N 15 119.1 0.25 . 1 . . . . . . . . 5298 1 89 . 1 1 15 15 VAL H H 1 8.98 0.01 . 1 . . . . . . . . 5298 1 90 . 1 1 15 15 VAL CA C 13 64.0 0.20 . 1 . . . . . . . . 5298 1 91 . 1 1 15 15 VAL HA H 1 4.11 0.01 . 1 . . . . . . . . 5298 1 92 . 1 1 15 15 VAL CB C 13 32.5 0.20 . 1 . . . . . . . . 5298 1 93 . 1 1 15 15 VAL HB H 1 2.35 0.01 . 1 . . . . . . . . 5298 1 94 . 1 1 15 15 VAL HG11 H 1 1.45 0.01 . 2 . . . . . . . . 5298 1 95 . 1 1 15 15 VAL HG12 H 1 1.45 0.01 . 2 . . . . . . . . 5298 1 96 . 1 1 15 15 VAL HG13 H 1 1.45 0.01 . 2 . . . . . . . . 5298 1 97 . 1 1 15 15 VAL HG21 H 1 1.26 0.01 . 2 . . . . . . . . 5298 1 98 . 1 1 15 15 VAL HG22 H 1 1.26 0.01 . 2 . . . . . . . . 5298 1 99 . 1 1 15 15 VAL HG23 H 1 1.26 0.01 . 2 . . . . . . . . 5298 1 100 . 1 1 16 16 GLU N N 15 132.2 0.25 . 1 . . . . . . . . 5298 1 101 . 1 1 16 16 GLU H H 1 9.88 0.01 . 1 . . . . . . . . 5298 1 102 . 1 1 16 16 GLU CA C 13 54.7 0.20 . 1 . . . . . . . . 5298 1 103 . 1 1 16 16 GLU HA H 1 4.75 0.01 . 1 . . . . . . . . 5298 1 104 . 1 1 16 16 GLU CB C 13 32.2 0.20 . 1 . . . . . . . . 5298 1 105 . 1 1 16 16 GLU HB2 H 1 2.58 0.01 . 2 . . . . . . . . 5298 1 106 . 1 1 16 16 GLU HB3 H 1 2.11 0.01 . 2 . . . . . . . . 5298 1 107 . 1 1 16 16 GLU HG2 H 1 2.46 0.01 . 2 . . . . . . . . 5298 1 108 . 1 1 17 17 ALA N N 15 117.4 0.25 . 1 . . . . . . . . 5298 1 109 . 1 1 17 17 ALA H H 1 8.53 0.01 . 1 . . . . . . . . 5298 1 110 . 1 1 17 17 ALA CA C 13 55.0 0.20 . 1 . . . . . . . . 5298 1 111 . 1 1 17 17 ALA HA H 1 4.16 0.01 . 1 . . . . . . . . 5298 1 112 . 1 1 17 17 ALA CB C 13 19.7 0.20 . 1 . . . . . . . . 5298 1 113 . 1 1 17 17 ALA HB1 H 1 1.73 0.01 . 1 . . . . . . . . 5298 1 114 . 1 1 17 17 ALA HB2 H 1 1.73 0.01 . 1 . . . . . . . . 5298 1 115 . 1 1 17 17 ALA HB3 H 1 1.73 0.01 . 1 . . . . . . . . 5298 1 116 . 1 1 18 18 GLU N N 15 112.0 0.25 . 1 . . . . . . . . 5298 1 117 . 1 1 18 18 GLU H H 1 8.35 0.01 . 1 . . . . . . . . 5298 1 118 . 1 1 18 18 GLU CA C 13 55.0 0.20 . 1 . . . . . . . . 5298 1 119 . 1 1 18 18 GLU HA H 1 4.89 0.01 . 1 . . . . . . . . 5298 1 120 . 1 1 18 18 GLU CB C 13 28.9 0.20 . 1 . . . . . . . . 5298 1 121 . 1 1 18 18 GLU HB2 H 1 2.45 0.01 . 2 . . . . . . . . 5298 1 122 . 1 1 18 18 GLU HB3 H 1 2.23 0.01 . 2 . . . . . . . . 5298 1 123 . 1 1 18 18 GLU HG2 H 1 2.71 0.01 . 2 . . . . . . . . 5298 1 124 . 1 1 19 19 ASP N N 15 122.7 0.25 . 1 . . . . . . . . 5298 1 125 . 1 1 19 19 ASP H H 1 7.52 0.01 . 1 . . . . . . . . 5298 1 126 . 1 1 19 19 ASP CA C 13 55.1 0.20 . 1 . . . . . . . . 5298 1 127 . 1 1 19 19 ASP HA H 1 5.47 0.01 . 1 . . . . . . . . 5298 1 128 . 1 1 19 19 ASP CB C 13 41.8 0.20 . 1 . . . . . . . . 5298 1 129 . 1 1 19 19 ASP HB2 H 1 3.32 0.01 . 2 . . . . . . . . 5298 1 130 . 1 1 19 19 ASP HB3 H 1 3.02 0.01 . 2 . . . . . . . . 5298 1 131 . 1 1 20 20 ARG N N 15 118.5 0.25 . 1 . . . . . . . . 5298 1 132 . 1 1 20 20 ARG H H 1 9.12 0.01 . 1 . . . . . . . . 5298 1 133 . 1 1 20 20 ARG CA C 13 54.6 0.20 . 1 . . . . . . . . 5298 1 134 . 1 1 20 20 ARG HA H 1 5.46 0.01 . 1 . . . . . . . . 5298 1 135 . 1 1 20 20 ARG CB C 13 33.8 0.20 . 1 . . . . . . . . 5298 1 136 . 1 1 20 20 ARG HB2 H 1 2.11 0.01 . 2 . . . . . . . . 5298 1 137 . 1 1 20 20 ARG HB3 H 1 1.81 0.01 . 2 . . . . . . . . 5298 1 138 . 1 1 21 21 VAL N N 15 119.5 0.25 . 1 . . . . . . . . 5298 1 139 . 1 1 21 21 VAL H H 1 9.25 0.01 . 1 . . . . . . . . 5298 1 140 . 1 1 21 21 VAL CA C 13 57.9 0.20 . 1 . . . . . . . . 5298 1 141 . 1 1 21 21 VAL HA H 1 5.61 0.01 . 1 . . . . . . . . 5298 1 142 . 1 1 21 21 VAL CB C 13 34.0 0.20 . 1 . . . . . . . . 5298 1 143 . 1 1 21 21 VAL HB H 1 2.41 0.01 . 1 . . . . . . . . 5298 1 144 . 1 1 21 21 VAL HG11 H 1 1.36 0.01 . 1 . . . . . . . . 5298 1 145 . 1 1 21 21 VAL HG12 H 1 1.36 0.01 . 1 . . . . . . . . 5298 1 146 . 1 1 21 21 VAL HG13 H 1 1.36 0.01 . 1 . . . . . . . . 5298 1 147 . 1 1 21 21 VAL HG21 H 1 1.36 0.01 . 1 . . . . . . . . 5298 1 148 . 1 1 21 21 VAL HG22 H 1 1.36 0.01 . 1 . . . . . . . . 5298 1 149 . 1 1 21 21 VAL HG23 H 1 1.36 0.01 . 1 . . . . . . . . 5298 1 150 . 1 1 22 22 THR N N 15 119.1 0.25 . 1 . . . . . . . . 5298 1 151 . 1 1 22 22 THR H H 1 8.70 0.01 . 1 . . . . . . . . 5298 1 152 . 1 1 22 22 THR CA C 13 61.6 0.20 . 1 . . . . . . . . 5298 1 153 . 1 1 22 22 THR HA H 1 5.47 0.01 . 1 . . . . . . . . 5298 1 154 . 1 1 22 22 THR CB C 13 69.0 0.20 . 1 . . . . . . . . 5298 1 155 . 1 1 22 22 THR HB H 1 4.11 0.01 . 1 . . . . . . . . 5298 1 156 . 1 1 22 22 THR HG21 H 1 1.16 0.01 . 1 . . . . . . . . 5298 1 157 . 1 1 22 22 THR HG22 H 1 1.16 0.01 . 1 . . . . . . . . 5298 1 158 . 1 1 22 22 THR HG23 H 1 1.16 0.01 . 1 . . . . . . . . 5298 1 159 . 1 1 23 23 ILE N N 15 119.8 0.25 . 1 . . . . . . . . 5298 1 160 . 1 1 23 23 ILE H H 1 9.82 0.01 . 1 . . . . . . . . 5298 1 161 . 1 1 23 23 ILE CA C 13 58.1 0.20 . 1 . . . . . . . . 5298 1 162 . 1 1 23 23 ILE HA H 1 5.97 0.01 . 1 . . . . . . . . 5298 1 163 . 1 1 23 23 ILE CB C 13 42.2 0.20 . 1 . . . . . . . . 5298 1 164 . 1 1 24 24 ASP N N 15 119.1 0.25 . 1 . . . . . . . . 5298 1 165 . 1 1 24 24 ASP H H 1 8.78 0.01 . 1 . . . . . . . . 5298 1 166 . 1 1 24 24 ASP CA C 13 52.4 0.20 . 1 . . . . . . . . 5298 1 167 . 1 1 24 24 ASP HA H 1 5.58 0.01 . 1 . . . . . . . . 5298 1 168 . 1 1 24 24 ASP CB C 13 42.3 0.20 . 1 . . . . . . . . 5298 1 169 . 1 1 24 24 ASP HB2 H 1 3.24 0.01 . 2 . . . . . . . . 5298 1 170 . 1 1 24 24 ASP HB3 H 1 2.85 0.01 . 2 . . . . . . . . 5298 1 171 . 1 1 25 25 PHE N N 15 114.7 0.25 . 1 . . . . . . . . 5298 1 172 . 1 1 25 25 PHE H H 1 8.81 0.01 . 1 . . . . . . . . 5298 1 173 . 1 1 25 25 PHE CA C 13 55.6 0.20 . 1 . . . . . . . . 5298 1 174 . 1 1 25 25 PHE HA H 1 6.32 0.01 . 1 . . . . . . . . 5298 1 175 . 1 1 25 25 PHE CB C 13 43.3 0.20 . 1 . . . . . . . . 5298 1 176 . 1 1 25 25 PHE HB2 H 1 3.29 0.01 . 2 . . . . . . . . 5298 1 177 . 1 1 25 25 PHE HB3 H 1 3.22 0.01 . 2 . . . . . . . . 5298 1 178 . 1 1 25 25 PHE HD1 H 1 7.41 0.01 . 3 . . . . . . . . 5298 1 179 . 1 1 25 25 PHE HE1 H 1 6.68 0.01 . 3 . . . . . . . . 5298 1 180 . 1 1 25 25 PHE HZ H 1 6.87 0.01 . 1 . . . . . . . . 5298 1 181 . 1 1 26 26 THR N N 15 115.0 0.25 . 1 . . . . . . . . 5298 1 182 . 1 1 26 26 THR H H 1 8.80 0.01 . 1 . . . . . . . . 5298 1 183 . 1 1 26 26 THR CA C 13 61.7 0.20 . 1 . . . . . . . . 5298 1 184 . 1 1 26 26 THR HA H 1 5.14 0.01 . 1 . . . . . . . . 5298 1 185 . 1 1 26 26 THR CB C 13 71.3 0.20 . 1 . . . . . . . . 5298 1 186 . 1 1 26 26 THR HB H 1 4.27 0.01 . 1 . . . . . . . . 5298 1 187 . 1 1 26 26 THR HG21 H 1 1.32 0.01 . 1 . . . . . . . . 5298 1 188 . 1 1 26 26 THR HG22 H 1 1.32 0.01 . 1 . . . . . . . . 5298 1 189 . 1 1 26 26 THR HG23 H 1 1.32 0.01 . 1 . . . . . . . . 5298 1 190 . 1 1 27 27 GLY N N 15 119.1 0.25 . 1 . . . . . . . . 5298 1 191 . 1 1 27 27 GLY H H 1 9.73 0.01 . 1 . . . . . . . . 5298 1 192 . 1 1 27 27 GLY CA C 13 44.4 0.20 . 1 . . . . . . . . 5298 1 193 . 1 1 27 27 GLY HA2 H 1 4.99 0.01 . 2 . . . . . . . . 5298 1 194 . 1 1 27 27 GLY HA3 H 1 2.86 0.01 . 2 . . . . . . . . 5298 1 195 . 1 1 28 28 SER N N 15 115.0 0.25 . 1 . . . . . . . . 5298 1 196 . 1 1 28 28 SER H H 1 9.16 0.01 . 1 . . . . . . . . 5298 1 197 . 1 1 28 28 SER CA C 13 56.9 0.20 . 1 . . . . . . . . 5298 1 198 . 1 1 28 28 SER HA H 1 5.25 0.01 . 1 . . . . . . . . 5298 1 199 . 1 1 28 28 SER CB C 13 65.8 0.20 . 1 . . . . . . . . 5298 1 200 . 1 1 28 28 SER HB2 H 1 3.81 0.01 . 2 . . . . . . . . 5298 1 201 . 1 1 28 28 SER HB3 H 1 3.56 0.01 . 2 . . . . . . . . 5298 1 202 . 1 1 29 29 VAL N N 15 120.6 0.25 . 1 . . . . . . . . 5298 1 203 . 1 1 29 29 VAL H H 1 9.17 0.01 . 1 . . . . . . . . 5298 1 204 . 1 1 29 29 VAL CA C 13 61.1 0.20 . 1 . . . . . . . . 5298 1 205 . 1 1 29 29 VAL HA H 1 4.72 0.01 . 1 . . . . . . . . 5298 1 206 . 1 1 29 29 VAL CB C 13 34.2 0.20 . 1 . . . . . . . . 5298 1 207 . 1 1 29 29 VAL HB H 1 2.12 0.01 . 1 . . . . . . . . 5298 1 208 . 1 1 29 29 VAL HG11 H 1 1.12 0.01 . 2 . . . . . . . . 5298 1 209 . 1 1 29 29 VAL HG12 H 1 1.12 0.01 . 2 . . . . . . . . 5298 1 210 . 1 1 29 29 VAL HG13 H 1 1.12 0.01 . 2 . . . . . . . . 5298 1 211 . 1 1 29 29 VAL HG21 H 1 1.03 0.01 . 2 . . . . . . . . 5298 1 212 . 1 1 29 29 VAL HG22 H 1 1.03 0.01 . 2 . . . . . . . . 5298 1 213 . 1 1 29 29 VAL HG23 H 1 1.03 0.01 . 2 . . . . . . . . 5298 1 214 . 1 1 30 30 ASP N N 15 129.2 0.25 . 1 . . . . . . . . 5298 1 215 . 1 1 30 30 ASP H H 1 9.82 0.01 . 1 . . . . . . . . 5298 1 216 . 1 1 30 30 ASP CA C 13 55.1 0.20 . 1 . . . . . . . . 5298 1 217 . 1 1 30 30 ASP HA H 1 4.54 0.01 . 1 . . . . . . . . 5298 1 218 . 1 1 30 30 ASP CB C 13 39.2 0.20 . 1 . . . . . . . . 5298 1 219 . 1 1 30 30 ASP HB2 H 1 3.24 0.01 . 2 . . . . . . . . 5298 1 220 . 1 1 30 30 ASP HB3 H 1 2.95 0.01 . 2 . . . . . . . . 5298 1 221 . 1 1 31 31 GLY N N 15 102.2 0.25 . 1 . . . . . . . . 5298 1 222 . 1 1 31 31 GLY H H 1 8.83 0.01 . 1 . . . . . . . . 5298 1 223 . 1 1 31 31 GLY CA C 13 44.8 0.20 . 1 . . . . . . . . 5298 1 224 . 1 1 31 31 GLY HA3 H 1 4.44 0.01 . 2 . . . . . . . . 5298 1 225 . 1 1 32 32 GLU N N 15 120.6 0.25 . 1 . . . . . . . . 5298 1 226 . 1 1 32 32 GLU H H 1 8.16 0.01 . 1 . . . . . . . . 5298 1 227 . 1 1 32 32 GLU CA C 13 54.5 0.20 . 1 . . . . . . . . 5298 1 228 . 1 1 32 32 GLU HA H 1 4.98 0.01 . 1 . . . . . . . . 5298 1 229 . 1 1 32 32 GLU CB C 13 31.6 0.20 . 1 . . . . . . . . 5298 1 230 . 1 1 32 32 GLU HB2 H 1 2.40 0.01 . 2 . . . . . . . . 5298 1 231 . 1 1 32 32 GLU HB3 H 1 2.24 0.01 . 2 . . . . . . . . 5298 1 232 . 1 1 32 32 GLU HG2 H 1 2.59 0.01 . 2 . . . . . . . . 5298 1 233 . 1 1 33 33 GLU N N 15 124.8 0.25 . 1 . . . . . . . . 5298 1 234 . 1 1 33 33 GLU H H 1 8.98 0.01 . 1 . . . . . . . . 5298 1 235 . 1 1 33 33 GLU CA C 13 56.7 0.20 . 1 . . . . . . . . 5298 1 236 . 1 1 33 33 GLU HA H 1 4.70 0.01 . 1 . . . . . . . . 5298 1 237 . 1 1 33 33 GLU CB C 13 30.0 0.20 . 1 . . . . . . . . 5298 1 238 . 1 1 33 33 GLU HB2 H 1 2.27 0.01 . 2 . . . . . . . . 5298 1 239 . 1 1 33 33 GLU HB3 H 1 2.10 0.01 . 2 . . . . . . . . 5298 1 240 . 1 1 33 33 GLU HG2 H 1 2.52 0.01 . 2 . . . . . . . . 5298 1 241 . 1 1 33 33 GLU HG3 H 1 2.36 0.01 . 2 . . . . . . . . 5298 1 242 . 1 1 34 34 PHE N N 15 116.7 0.25 . 1 . . . . . . . . 5298 1 243 . 1 1 34 34 PHE H H 1 7.51 0.01 . 1 . . . . . . . . 5298 1 244 . 1 1 34 34 PHE CA C 13 54.1 0.20 . 1 . . . . . . . . 5298 1 245 . 1 1 34 34 PHE HA H 1 5.30 0.01 . 1 . . . . . . . . 5298 1 246 . 1 1 34 34 PHE CB C 13 41.1 0.20 . 1 . . . . . . . . 5298 1 247 . 1 1 34 34 PHE HB2 H 1 3.36 0.01 . 2 . . . . . . . . 5298 1 248 . 1 1 34 34 PHE HB3 H 1 3.23 0.01 . 2 . . . . . . . . 5298 1 249 . 1 1 35 35 GLU N N 15 124.5 0.25 . 1 . . . . . . . . 5298 1 250 . 1 1 35 35 GLU H H 1 9.26 0.01 . 1 . . . . . . . . 5298 1 251 . 1 1 35 35 GLU CA C 13 57.8 0.20 . 1 . . . . . . . . 5298 1 252 . 1 1 35 35 GLU HA H 1 4.41 0.01 . 1 . . . . . . . . 5298 1 253 . 1 1 35 35 GLU CB C 13 28.8 0.20 . 1 . . . . . . . . 5298 1 254 . 1 1 35 35 GLU HB3 H 1 2.33 0.01 . 2 . . . . . . . . 5298 1 255 . 1 1 35 35 GLU HG2 H 1 2.60 0.01 . 2 . . . . . . . . 5298 1 256 . 1 1 36 36 GLY N N 15 114.4 0.25 . 1 . . . . . . . . 5298 1 257 . 1 1 36 36 GLY H H 1 9.18 0.01 . 1 . . . . . . . . 5298 1 258 . 1 1 36 36 GLY CA C 13 45.2 0.20 . 1 . . . . . . . . 5298 1 259 . 1 1 36 36 GLY HA2 H 1 4.66 0.01 . 2 . . . . . . . . 5298 1 260 . 1 1 36 36 GLY HA3 H 1 4.22 0.01 . 2 . . . . . . . . 5298 1 261 . 1 1 37 37 GLY N N 15 107.9 0.25 . 1 . . . . . . . . 5298 1 262 . 1 1 37 37 GLY H H 1 8.23 0.01 . 1 . . . . . . . . 5298 1 263 . 1 1 37 37 GLY CA C 13 46.0 0.20 . 1 . . . . . . . . 5298 1 264 . 1 1 37 37 GLY HA2 H 1 4.28 0.01 . 2 . . . . . . . . 5298 1 265 . 1 1 37 37 GLY HA3 H 1 3.10 0.01 . 2 . . . . . . . . 5298 1 266 . 1 1 38 38 LYS N N 15 118.3 0.25 . 1 . . . . . . . . 5298 1 267 . 1 1 38 38 LYS H H 1 7.74 0.01 . 1 . . . . . . . . 5298 1 268 . 1 1 38 38 LYS CA C 13 53.9 0.20 . 1 . . . . . . . . 5298 1 269 . 1 1 38 38 LYS HA H 1 5.49 0.01 . 1 . . . . . . . . 5298 1 270 . 1 1 38 38 LYS CB C 13 33.3 0.20 . 1 . . . . . . . . 5298 1 271 . 1 1 38 38 LYS HB2 H 1 1.98 0.01 . 2 . . . . . . . . 5298 1 272 . 1 1 38 38 LYS HB3 H 1 1.89 0.01 . 2 . . . . . . . . 5298 1 273 . 1 1 38 38 LYS HG2 H 1 1.72 0.01 . 2 . . . . . . . . 5298 1 274 . 1 1 38 38 LYS HE2 H 1 3.39 0.01 . 2 . . . . . . . . 5298 1 275 . 1 1 38 38 LYS HE3 H 1 3.35 0.01 . 2 . . . . . . . . 5298 1 276 . 1 1 39 39 ALA N N 15 125.0 0.25 . 1 . . . . . . . . 5298 1 277 . 1 1 39 39 ALA H H 1 8.29 0.01 . 1 . . . . . . . . 5298 1 278 . 1 1 39 39 ALA CA C 13 51.4 0.20 . 1 . . . . . . . . 5298 1 279 . 1 1 39 39 ALA HA H 1 4.55 0.01 . 1 . . . . . . . . 5298 1 280 . 1 1 39 39 ALA CB C 13 22.6 0.20 . 1 . . . . . . . . 5298 1 281 . 1 1 39 39 ALA HB1 H 1 0.83 0.01 . 1 . . . . . . . . 5298 1 282 . 1 1 39 39 ALA HB2 H 1 0.83 0.01 . 1 . . . . . . . . 5298 1 283 . 1 1 39 39 ALA HB3 H 1 0.83 0.01 . 1 . . . . . . . . 5298 1 284 . 1 1 40 40 SER N N 15 115.6 0.25 . 1 . . . . . . . . 5298 1 285 . 1 1 40 40 SER H H 1 8.62 0.01 . 1 . . . . . . . . 5298 1 286 . 1 1 40 40 SER CA C 13 55.7 0.20 . 1 . . . . . . . . 5298 1 287 . 1 1 40 40 SER HA H 1 5.34 0.01 . 1 . . . . . . . . 5298 1 288 . 1 1 40 40 SER CB C 13 65.0 0.20 . 1 . . . . . . . . 5298 1 289 . 1 1 40 40 SER HB2 H 1 3.89 0.01 . 2 . . . . . . . . 5298 1 290 . 1 1 40 40 SER HB3 H 1 3.79 0.01 . 2 . . . . . . . . 5298 1 291 . 1 1 41 41 ASP N N 15 123.6 0.25 . 1 . . . . . . . . 5298 1 292 . 1 1 41 41 ASP H H 1 9.86 0.01 . 1 . . . . . . . . 5298 1 293 . 1 1 41 41 ASP CA C 13 55.8 0.20 . 1 . . . . . . . . 5298 1 294 . 1 1 41 41 ASP HA H 1 4.03 0.01 . 1 . . . . . . . . 5298 1 295 . 1 1 41 41 ASP CB C 13 39.2 0.20 . 1 . . . . . . . . 5298 1 296 . 1 1 41 41 ASP HB2 H 1 2.86 0.01 . 2 . . . . . . . . 5298 1 297 . 1 1 41 41 ASP HB3 H 1 2.79 0.01 . 2 . . . . . . . . 5298 1 298 . 1 1 42 42 PHE N N 15 121.5 0.25 . 1 . . . . . . . . 5298 1 299 . 1 1 42 42 PHE H H 1 9.40 0.01 . 1 . . . . . . . . 5298 1 300 . 1 1 42 42 PHE CA C 13 57.4 0.20 . 1 . . . . . . . . 5298 1 301 . 1 1 42 42 PHE HA H 1 4.66 0.01 . 1 . . . . . . . . 5298 1 302 . 1 1 42 42 PHE CB C 13 39.7 0.20 . 1 . . . . . . . . 5298 1 303 . 1 1 42 42 PHE HB2 H 1 3.50 0.01 . 2 . . . . . . . . 5298 1 304 . 1 1 42 42 PHE HB3 H 1 2.90 0.01 . 2 . . . . . . . . 5298 1 305 . 1 1 42 42 PHE HD1 H 1 7.40 0.01 . 3 . . . . . . . . 5298 1 306 . 1 1 43 43 VAL N N 15 129.3 0.25 . 1 . . . . . . . . 5298 1 307 . 1 1 43 43 VAL H H 1 8.12 0.01 . 1 . . . . . . . . 5298 1 308 . 1 1 43 43 VAL CA C 13 61.6 0.20 . 1 . . . . . . . . 5298 1 309 . 1 1 43 43 VAL HA H 1 4.74 0.01 . 1 . . . . . . . . 5298 1 310 . 1 1 43 43 VAL CB C 13 31.0 0.20 . 1 . . . . . . . . 5298 1 311 . 1 1 43 43 VAL HB H 1 1.88 0.01 . 1 . . . . . . . . 5298 1 312 . 1 1 43 43 VAL HG11 H 1 1.04 0.01 . 2 . . . . . . . . 5298 1 313 . 1 1 43 43 VAL HG12 H 1 1.04 0.01 . 2 . . . . . . . . 5298 1 314 . 1 1 43 43 VAL HG13 H 1 1.04 0.01 . 2 . . . . . . . . 5298 1 315 . 1 1 43 43 VAL HG21 H 1 0.66 0.01 . 2 . . . . . . . . 5298 1 316 . 1 1 43 43 VAL HG22 H 1 0.66 0.01 . 2 . . . . . . . . 5298 1 317 . 1 1 43 43 VAL HG23 H 1 0.66 0.01 . 2 . . . . . . . . 5298 1 318 . 1 1 44 44 LEU N N 15 131.0 0.25 . 1 . . . . . . . . 5298 1 319 . 1 1 44 44 LEU H H 1 9.54 0.01 . 1 . . . . . . . . 5298 1 320 . 1 1 44 44 LEU CA C 13 52.6 0.20 . 1 . . . . . . . . 5298 1 321 . 1 1 44 44 LEU HA H 1 4.61 0.01 . 1 . . . . . . . . 5298 1 322 . 1 1 44 44 LEU CB C 13 44.3 0.20 . 1 . . . . . . . . 5298 1 323 . 1 1 44 44 LEU HB2 H 1 2.17 0.01 . 2 . . . . . . . . 5298 1 324 . 1 1 45 45 ALA N N 15 132.5 0.25 . 1 . . . . . . . . 5298 1 325 . 1 1 45 45 ALA H H 1 8.80 0.01 . 1 . . . . . . . . 5298 1 326 . 1 1 45 45 ALA CA C 13 51.4 0.20 . 1 . . . . . . . . 5298 1 327 . 1 1 45 45 ALA HA H 1 4.53 0.01 . 1 . . . . . . . . 5298 1 328 . 1 1 45 45 ALA CB C 13 16.5 0.20 . 1 . . . . . . . . 5298 1 329 . 1 1 45 45 ALA HB1 H 1 1.49 0.01 . 1 . . . . . . . . 5298 1 330 . 1 1 45 45 ALA HB2 H 1 1.49 0.01 . 1 . . . . . . . . 5298 1 331 . 1 1 45 45 ALA HB3 H 1 1.49 0.01 . 1 . . . . . . . . 5298 1 332 . 1 1 46 46 MET N N 15 125.1 0.25 . 1 . . . . . . . . 5298 1 333 . 1 1 46 46 MET H H 1 8.84 0.01 . 1 . . . . . . . . 5298 1 334 . 1 1 46 46 MET CA C 13 56.6 0.20 . 1 . . . . . . . . 5298 1 335 . 1 1 46 46 MET CB C 13 33.0 0.20 . 1 . . . . . . . . 5298 1 336 . 1 1 46 46 MET HB2 H 1 2.82 0.01 . 2 . . . . . . . . 5298 1 337 . 1 1 46 46 MET HB3 H 1 2.60 0.01 . 2 . . . . . . . . 5298 1 338 . 1 1 46 46 MET HE1 H 1 0.92 0.01 . 1 . . . . . . . . 5298 1 339 . 1 1 46 46 MET HE2 H 1 0.92 0.01 . 1 . . . . . . . . 5298 1 340 . 1 1 46 46 MET HE3 H 1 0.92 0.01 . 1 . . . . . . . . 5298 1 341 . 1 1 47 47 GLY N N 15 109.9 0.25 . 1 . . . . . . . . 5298 1 342 . 1 1 47 47 GLY H H 1 10.41 0.01 . 1 . . . . . . . . 5298 1 343 . 1 1 47 47 GLY CA C 13 46.0 0.20 . 1 . . . . . . . . 5298 1 344 . 1 1 47 47 GLY HA2 H 1 4.52 0.01 . 2 . . . . . . . . 5298 1 345 . 1 1 47 47 GLY HA3 H 1 4.15 0.01 . 2 . . . . . . . . 5298 1 346 . 1 1 48 48 GLN N N 15 118.6 0.25 . 1 . . . . . . . . 5298 1 347 . 1 1 48 48 GLN H H 1 9.26 0.01 . 1 . . . . . . . . 5298 1 348 . 1 1 48 48 GLN CA C 13 53.8 0.20 . 1 . . . . . . . . 5298 1 349 . 1 1 48 48 GLN HA H 1 4.86 0.01 . 1 . . . . . . . . 5298 1 350 . 1 1 48 48 GLN CB C 13 29.3 0.20 . 1 . . . . . . . . 5298 1 351 . 1 1 48 48 GLN HB3 H 1 2.06 0.01 . 2 . . . . . . . . 5298 1 352 . 1 1 48 48 GLN HG3 H 1 2.70 0.01 . 2 . . . . . . . . 5298 1 353 . 1 1 49 49 GLY N N 15 110.9 0.25 . 1 . . . . . . . . 5298 1 354 . 1 1 49 49 GLY H H 1 9.36 0.01 . 1 . . . . . . . . 5298 1 355 . 1 1 49 49 GLY CA C 13 46.1 0.20 . 1 . . . . . . . . 5298 1 356 . 1 1 49 49 GLY HA2 H 1 4.27 0.01 . 2 . . . . . . . . 5298 1 357 . 1 1 49 49 GLY HA3 H 1 4.21 0.01 . 2 . . . . . . . . 5298 1 358 . 1 1 50 50 ARG N N 15 117.9 0.25 . 1 . . . . . . . . 5298 1 359 . 1 1 50 50 ARG H H 1 8.59 0.01 . 1 . . . . . . . . 5298 1 360 . 1 1 50 50 ARG CA C 13 56.9 0.20 . 1 . . . . . . . . 5298 1 361 . 1 1 50 50 ARG HA H 1 4.41 0.01 . 1 . . . . . . . . 5298 1 362 . 1 1 50 50 ARG CB C 13 30.3 0.20 . 1 . . . . . . . . 5298 1 363 . 1 1 50 50 ARG HB3 H 1 1.95 0.01 . 2 . . . . . . . . 5298 1 364 . 1 1 51 51 MET N N 15 114.7 0.25 . 1 . . . . . . . . 5298 1 365 . 1 1 51 51 MET H H 1 8.24 0.01 . 1 . . . . . . . . 5298 1 366 . 1 1 51 51 MET CA C 13 51.7 0.20 . 1 . . . . . . . . 5298 1 367 . 1 1 51 51 MET HA H 1 5.12 0.01 . 1 . . . . . . . . 5298 1 368 . 1 1 51 51 MET CB C 13 34.3 0.20 . 1 . . . . . . . . 5298 1 369 . 1 1 51 51 MET HB2 H 1 2.21 0.01 . 2 . . . . . . . . 5298 1 370 . 1 1 51 51 MET HB3 H 1 1.76 0.01 . 2 . . . . . . . . 5298 1 371 . 1 1 51 51 MET HG2 H 1 2.58 0.01 . 2 . . . . . . . . 5298 1 372 . 1 1 51 51 MET HG3 H 1 1.75 0.01 . 2 . . . . . . . . 5298 1 373 . 1 1 52 52 ILE N N 15 115.6 0.25 . 1 . . . . . . . . 5298 1 374 . 1 1 52 52 ILE H H 1 7.83 0.01 . 1 . . . . . . . . 5298 1 375 . 1 1 52 52 ILE CA C 13 59.8 0.20 . 1 . . . . . . . . 5298 1 376 . 1 1 52 52 ILE HA H 1 4.66 0.01 . 1 . . . . . . . . 5298 1 377 . 1 1 52 52 ILE CB C 13 36.8 0.20 . 1 . . . . . . . . 5298 1 378 . 1 1 52 52 ILE HB H 1 2.19 0.01 . 1 . . . . . . . . 5298 1 379 . 1 1 52 52 ILE HG21 H 1 1.25 0.01 . 1 . . . . . . . . 5298 1 380 . 1 1 52 52 ILE HG22 H 1 1.25 0.01 . 1 . . . . . . . . 5298 1 381 . 1 1 52 52 ILE HG23 H 1 1.25 0.01 . 1 . . . . . . . . 5298 1 382 . 1 1 52 52 ILE HG12 H 1 1.53 0.01 . 2 . . . . . . . . 5298 1 383 . 1 1 52 52 ILE HG13 H 1 1.18 0.01 . 2 . . . . . . . . 5298 1 384 . 1 1 52 52 ILE HD11 H 1 0.55 0.01 . 1 . . . . . . . . 5298 1 385 . 1 1 52 52 ILE HD12 H 1 0.55 0.01 . 1 . . . . . . . . 5298 1 386 . 1 1 52 52 ILE HD13 H 1 0.55 0.01 . 1 . . . . . . . . 5298 1 387 . 1 1 54 54 GLY N N 15 110.8 0.25 . 1 . . . . . . . . 5298 1 388 . 1 1 54 54 GLY H H 1 8.77 0.01 . 1 . . . . . . . . 5298 1 389 . 1 1 54 54 GLY HA2 H 1 4.51 0.01 . 2 . . . . . . . . 5298 1 390 . 1 1 54 54 GLY HA3 H 1 4.00 0.01 . 2 . . . . . . . . 5298 1 391 . 1 1 55 55 PHE N N 15 122.7 0.25 . 1 . . . . . . . . 5298 1 392 . 1 1 55 55 PHE H H 1 8.03 0.01 . 1 . . . . . . . . 5298 1 393 . 1 1 55 55 PHE HA H 1 3.98 0.01 . 1 . . . . . . . . 5298 1 394 . 1 1 55 55 PHE HB2 H 1 3.35 0.01 . 2 . . . . . . . . 5298 1 395 . 1 1 55 55 PHE HB3 H 1 2.72 0.01 . 2 . . . . . . . . 5298 1 396 . 1 1 55 55 PHE HD1 H 1 6.45 0.01 . 3 . . . . . . . . 5298 1 397 . 1 1 55 55 PHE HE1 H 1 6.03 0.01 . 3 . . . . . . . . 5298 1 398 . 1 1 57 57 ASP N N 15 117.4 0.25 . 1 . . . . . . . . 5298 1 399 . 1 1 57 57 ASP H H 1 8.61 0.01 . 1 . . . . . . . . 5298 1 400 . 1 1 57 57 ASP CA C 13 56.7 0.20 . 1 . . . . . . . . 5298 1 401 . 1 1 57 57 ASP HA H 1 4.44 0.01 . 1 . . . . . . . . 5298 1 402 . 1 1 57 57 ASP CB C 13 40.2 0.20 . 1 . . . . . . . . 5298 1 403 . 1 1 57 57 ASP HB2 H 1 2.89 0.01 . 2 . . . . . . . . 5298 1 404 . 1 1 57 57 ASP HB3 H 1 2.77 0.01 . 2 . . . . . . . . 5298 1 405 . 1 1 58 58 GLY N N 15 103.4 0.25 . 1 . . . . . . . . 5298 1 406 . 1 1 58 58 GLY H H 1 7.65 0.01 . 1 . . . . . . . . 5298 1 407 . 1 1 58 58 GLY CA C 13 45.6 0.20 . 1 . . . . . . . . 5298 1 408 . 1 1 58 58 GLY HA2 H 1 4.38 0.01 . 2 . . . . . . . . 5298 1 409 . 1 1 58 58 GLY HA3 H 1 3.84 0.01 . 2 . . . . . . . . 5298 1 410 . 1 1 59 59 ILE N N 15 118.8 0.25 . 1 . . . . . . . . 5298 1 411 . 1 1 59 59 ILE H H 1 7.58 0.01 . 1 . . . . . . . . 5298 1 412 . 1 1 59 59 ILE CA C 13 62.7 0.20 . 1 . . . . . . . . 5298 1 413 . 1 1 59 59 ILE HA H 1 4.10 0.01 . 1 . . . . . . . . 5298 1 414 . 1 1 59 59 ILE CB C 13 38.4 0.20 . 1 . . . . . . . . 5298 1 415 . 1 1 59 59 ILE HB H 1 2.18 0.01 . 1 . . . . . . . . 5298 1 416 . 1 1 59 59 ILE HG21 H 1 1.41 0.01 . 1 . . . . . . . . 5298 1 417 . 1 1 59 59 ILE HG22 H 1 1.41 0.01 . 1 . . . . . . . . 5298 1 418 . 1 1 59 59 ILE HG23 H 1 1.41 0.01 . 1 . . . . . . . . 5298 1 419 . 1 1 59 59 ILE HG12 H 1 2.08 0.01 . 2 . . . . . . . . 5298 1 420 . 1 1 59 59 ILE HD11 H 1 0.98 0.01 . 1 . . . . . . . . 5298 1 421 . 1 1 59 59 ILE HD12 H 1 0.98 0.01 . 1 . . . . . . . . 5298 1 422 . 1 1 59 59 ILE HD13 H 1 0.98 0.01 . 1 . . . . . . . . 5298 1 423 . 1 1 60 60 LYS N N 15 117.7 0.25 . 1 . . . . . . . . 5298 1 424 . 1 1 60 60 LYS H H 1 7.25 0.01 . 1 . . . . . . . . 5298 1 425 . 1 1 60 60 LYS CA C 13 58.2 0.20 . 1 . . . . . . . . 5298 1 426 . 1 1 60 60 LYS HA H 1 3.81 0.01 . 1 . . . . . . . . 5298 1 427 . 1 1 60 60 LYS CB C 13 32.2 0.20 . 1 . . . . . . . . 5298 1 428 . 1 1 60 60 LYS HB2 H 1 2.05 0.01 . 2 . . . . . . . . 5298 1 429 . 1 1 60 60 LYS HB3 H 1 1.97 0.01 . 2 . . . . . . . . 5298 1 430 . 1 1 60 60 LYS HG2 H 1 1.85 0.01 . 2 . . . . . . . . 5298 1 431 . 1 1 60 60 LYS HG3 H 1 1.35 0.01 . 2 . . . . . . . . 5298 1 432 . 1 1 61 61 GLY N N 15 109.3 0.25 . 1 . . . . . . . . 5298 1 433 . 1 1 61 61 GLY H H 1 9.14 0.01 . 1 . . . . . . . . 5298 1 434 . 1 1 61 61 GLY CA C 13 44.8 0.20 . 1 . . . . . . . . 5298 1 435 . 1 1 61 61 GLY HA2 H 1 4.45 0.01 . 2 . . . . . . . . 5298 1 436 . 1 1 61 61 GLY HA3 H 1 3.80 0.01 . 2 . . . . . . . . 5298 1 437 . 1 1 62 62 HIS N N 15 117.7 0.25 . 1 . . . . . . . . 5298 1 438 . 1 1 62 62 HIS H H 1 7.75 0.01 . 1 . . . . . . . . 5298 1 439 . 1 1 62 62 HIS CA C 13 55.2 0.20 . 1 . . . . . . . . 5298 1 440 . 1 1 62 62 HIS HA H 1 4.88 0.01 . 1 . . . . . . . . 5298 1 441 . 1 1 62 62 HIS CB C 13 29.8 0.20 . 1 . . . . . . . . 5298 1 442 . 1 1 62 62 HIS HB2 H 1 3.12 0.01 . 2 . . . . . . . . 5298 1 443 . 1 1 62 62 HIS HB3 H 1 3.04 0.01 . 2 . . . . . . . . 5298 1 444 . 1 1 63 63 LYS N N 15 118.0 0.25 . 1 . . . . . . . . 5298 1 445 . 1 1 63 63 LYS H H 1 8.86 0.01 . 1 . . . . . . . . 5298 1 446 . 1 1 63 63 LYS CA C 13 54.4 0.20 . 1 . . . . . . . . 5298 1 447 . 1 1 63 63 LYS HA H 1 4.92 0.01 . 1 . . . . . . . . 5298 1 448 . 1 1 63 63 LYS CB C 13 36.0 0.20 . 1 . . . . . . . . 5298 1 449 . 1 1 63 63 LYS HB2 H 1 2.02 0.01 . 2 . . . . . . . . 5298 1 450 . 1 1 63 63 LYS HB3 H 1 1.90 0.01 . 2 . . . . . . . . 5298 1 451 . 1 1 63 63 LYS HG2 H 1 1.57 0.01 . 2 . . . . . . . . 5298 1 452 . 1 1 63 63 LYS HG3 H 1 1.39 0.01 . 2 . . . . . . . . 5298 1 453 . 1 1 64 64 ALA N N 15 121.0 0.25 . 1 . . . . . . . . 5298 1 454 . 1 1 64 64 ALA H H 1 8.99 0.01 . 1 . . . . . . . . 5298 1 455 . 1 1 64 64 ALA CA C 13 53.5 0.20 . 1 . . . . . . . . 5298 1 456 . 1 1 64 64 ALA HA H 1 4.10 0.01 . 1 . . . . . . . . 5298 1 457 . 1 1 64 64 ALA CB C 13 17.7 0.20 . 1 . . . . . . . . 5298 1 458 . 1 1 64 64 ALA HB1 H 1 1.63 0.01 . 1 . . . . . . . . 5298 1 459 . 1 1 64 64 ALA HB2 H 1 1.63 0.01 . 1 . . . . . . . . 5298 1 460 . 1 1 64 64 ALA HB3 H 1 1.63 0.01 . 1 . . . . . . . . 5298 1 461 . 1 1 65 65 GLY N N 15 110.6 0.25 . 1 . . . . . . . . 5298 1 462 . 1 1 65 65 GLY H H 1 9.42 0.01 . 1 . . . . . . . . 5298 1 463 . 1 1 65 65 GLY CA C 13 44.3 0.20 . 1 . . . . . . . . 5298 1 464 . 1 1 65 65 GLY HA2 H 1 4.73 0.01 . 2 . . . . . . . . 5298 1 465 . 1 1 65 65 GLY HA3 H 1 4.08 0.01 . 2 . . . . . . . . 5298 1 466 . 1 1 66 66 GLU N N 15 119.8 0.25 . 1 . . . . . . . . 5298 1 467 . 1 1 66 66 GLU H H 1 8.16 0.01 . 1 . . . . . . . . 5298 1 468 . 1 1 66 66 GLU CA C 13 57.0 0.20 . 1 . . . . . . . . 5298 1 469 . 1 1 66 66 GLU HA H 1 4.86 0.01 . 1 . . . . . . . . 5298 1 470 . 1 1 66 66 GLU CB C 13 32.3 0.20 . 1 . . . . . . . . 5298 1 471 . 1 1 66 66 GLU HB2 H 1 2.81 0.01 . 2 . . . . . . . . 5298 1 472 . 1 1 66 66 GLU HG2 H 1 2.56 0.01 . 2 . . . . . . . . 5298 1 473 . 1 1 67 67 GLU N N 15 119.7 0.25 . 1 . . . . . . . . 5298 1 474 . 1 1 67 67 GLU H H 1 8.51 0.01 . 1 . . . . . . . . 5298 1 475 . 1 1 67 67 GLU CA C 13 54.1 0.20 . 1 . . . . . . . . 5298 1 476 . 1 1 67 67 GLU HA H 1 5.64 0.01 . 1 . . . . . . . . 5298 1 477 . 1 1 67 67 GLU CB C 13 31.9 0.20 . 1 . . . . . . . . 5298 1 478 . 1 1 67 67 GLU HB2 H 1 2.27 0.01 . 2 . . . . . . . . 5298 1 479 . 1 1 67 67 GLU HB3 H 1 2.15 0.01 . 2 . . . . . . . . 5298 1 480 . 1 1 67 67 GLU HG3 H 1 2.36 0.01 . 2 . . . . . . . . 5298 1 481 . 1 1 68 68 PHE N N 15 120.3 0.25 . 1 . . . . . . . . 5298 1 482 . 1 1 68 68 PHE H H 1 8.52 0.01 . 1 . . . . . . . . 5298 1 483 . 1 1 68 68 PHE CA C 13 55.3 0.20 . 1 . . . . . . . . 5298 1 484 . 1 1 68 68 PHE HA H 1 5.24 0.01 . 1 . . . . . . . . 5298 1 485 . 1 1 68 68 PHE CB C 13 38.7 0.20 . 1 . . . . . . . . 5298 1 486 . 1 1 68 68 PHE HB2 H 1 3.42 0.01 . 2 . . . . . . . . 5298 1 487 . 1 1 68 68 PHE HB3 H 1 3.20 0.01 . 2 . . . . . . . . 5298 1 488 . 1 1 68 68 PHE HD1 H 1 6.76 0.01 . 3 . . . . . . . . 5298 1 489 . 1 1 68 68 PHE HE1 H 1 7.03 0.01 . 3 . . . . . . . . 5298 1 490 . 1 1 69 69 THR N N 15 115.2 0.25 . 1 . . . . . . . . 5298 1 491 . 1 1 69 69 THR H H 1 8.94 0.01 . 1 . . . . . . . . 5298 1 492 . 1 1 69 69 THR CA C 13 60.2 0.20 . 1 . . . . . . . . 5298 1 493 . 1 1 69 69 THR HA H 1 5.78 0.01 . 1 . . . . . . . . 5298 1 494 . 1 1 69 69 THR CB C 13 70.7 0.20 . 1 . . . . . . . . 5298 1 495 . 1 1 69 69 THR HB H 1 4.20 0.01 . 1 . . . . . . . . 5298 1 496 . 1 1 69 69 THR HG21 H 1 1.34 0.01 . 1 . . . . . . . . 5298 1 497 . 1 1 69 69 THR HG22 H 1 1.34 0.01 . 1 . . . . . . . . 5298 1 498 . 1 1 69 69 THR HG23 H 1 1.34 0.01 . 1 . . . . . . . . 5298 1 499 . 1 1 70 70 ILE N N 15 119.5 0.25 . 1 . . . . . . . . 5298 1 500 . 1 1 70 70 ILE H H 1 9.22 0.01 . 1 . . . . . . . . 5298 1 501 . 1 1 70 70 ILE CA C 13 59.1 0.20 . 1 . . . . . . . . 5298 1 502 . 1 1 70 70 ILE HA H 1 5.07 0.01 . 1 . . . . . . . . 5298 1 503 . 1 1 70 70 ILE CB C 13 41.1 0.20 . 1 . . . . . . . . 5298 1 504 . 1 1 70 70 ILE HB H 1 2.11 0.01 . 1 . . . . . . . . 5298 1 505 . 1 1 70 70 ILE HG21 H 1 1.11 0.01 . 1 . . . . . . . . 5298 1 506 . 1 1 70 70 ILE HG22 H 1 1.11 0.01 . 1 . . . . . . . . 5298 1 507 . 1 1 70 70 ILE HG23 H 1 1.11 0.01 . 1 . . . . . . . . 5298 1 508 . 1 1 70 70 ILE HG12 H 1 1.59 0.01 . 2 . . . . . . . . 5298 1 509 . 1 1 70 70 ILE HD11 H 1 0.46 0.01 . 1 . . . . . . . . 5298 1 510 . 1 1 70 70 ILE HD12 H 1 0.46 0.01 . 1 . . . . . . . . 5298 1 511 . 1 1 70 70 ILE HD13 H 1 0.46 0.01 . 1 . . . . . . . . 5298 1 512 . 1 1 71 71 ASP N N 15 123.0 0.25 . 1 . . . . . . . . 5298 1 513 . 1 1 71 71 ASP H H 1 8.69 0.01 . 1 . . . . . . . . 5298 1 514 . 1 1 71 71 ASP CA C 13 53.4 0.20 . 1 . . . . . . . . 5298 1 515 . 1 1 71 71 ASP HA H 1 5.70 0.01 . 1 . . . . . . . . 5298 1 516 . 1 1 71 71 ASP CB C 13 42.7 0.20 . 1 . . . . . . . . 5298 1 517 . 1 1 71 71 ASP HB2 H 1 2.89 0.01 . 2 . . . . . . . . 5298 1 518 . 1 1 71 71 ASP HB3 H 1 2.74 0.01 . 2 . . . . . . . . 5298 1 519 . 1 1 72 72 VAL N N 15 118.8 0.25 . 1 . . . . . . . . 5298 1 520 . 1 1 72 72 VAL H H 1 8.86 0.01 . 1 . . . . . . . . 5298 1 521 . 1 1 72 72 VAL CA C 13 59.5 0.20 . 1 . . . . . . . . 5298 1 522 . 1 1 72 72 VAL HA H 1 4.76 0.01 . 1 . . . . . . . . 5298 1 523 . 1 1 72 72 VAL CB C 13 35.8 0.20 . 1 . . . . . . . . 5298 1 524 . 1 1 72 72 VAL HB H 1 2.12 0.01 . 1 . . . . . . . . 5298 1 525 . 1 1 72 72 VAL HG11 H 1 0.88 0.01 . 2 . . . . . . . . 5298 1 526 . 1 1 72 72 VAL HG12 H 1 0.88 0.01 . 2 . . . . . . . . 5298 1 527 . 1 1 72 72 VAL HG13 H 1 0.88 0.01 . 2 . . . . . . . . 5298 1 528 . 1 1 72 72 VAL HG21 H 1 0.85 0.01 . 2 . . . . . . . . 5298 1 529 . 1 1 72 72 VAL HG22 H 1 0.85 0.01 . 2 . . . . . . . . 5298 1 530 . 1 1 72 72 VAL HG23 H 1 0.85 0.01 . 2 . . . . . . . . 5298 1 531 . 1 1 73 73 THR N N 15 120.0 0.25 . 1 . . . . . . . . 5298 1 532 . 1 1 73 73 THR H H 1 8.78 0.01 . 1 . . . . . . . . 5298 1 533 . 1 1 73 73 THR CA C 13 60.8 0.20 . 1 . . . . . . . . 5298 1 534 . 1 1 73 73 THR HA H 1 5.17 0.01 . 1 . . . . . . . . 5298 1 535 . 1 1 73 73 THR CB C 13 69.7 0.20 . 1 . . . . . . . . 5298 1 536 . 1 1 73 73 THR HB H 1 4.04 0.01 . 1 . . . . . . . . 5298 1 537 . 1 1 73 73 THR HG21 H 1 1.25 0.01 . 1 . . . . . . . . 5298 1 538 . 1 1 73 73 THR HG22 H 1 1.25 0.01 . 1 . . . . . . . . 5298 1 539 . 1 1 73 73 THR HG23 H 1 1.25 0.01 . 1 . . . . . . . . 5298 1 540 . 1 1 74 74 PHE N N 15 127.5 0.25 . 1 . . . . . . . . 5298 1 541 . 1 1 74 74 PHE H H 1 9.14 0.01 . 1 . . . . . . . . 5298 1 542 . 1 1 74 74 PHE CA C 13 57.6 0.20 . 1 . . . . . . . . 5298 1 543 . 1 1 74 74 PHE HA H 1 4.35 0.01 . 1 . . . . . . . . 5298 1 544 . 1 1 74 74 PHE CB C 13 39.0 0.20 . 1 . . . . . . . . 5298 1 545 . 1 1 74 74 PHE HB2 H 1 3.48 0.01 . 2 . . . . . . . . 5298 1 546 . 1 1 74 74 PHE HB3 H 1 2.47 0.01 . 2 . . . . . . . . 5298 1 547 . 1 1 74 74 PHE HD1 H 1 6.67 0.01 . 3 . . . . . . . . 5298 1 548 . 1 1 74 74 PHE HZ H 1 7.23 0.01 . 1 . . . . . . . . 5298 1 549 . 1 1 75 75 PRO CA C 13 62.2 0.20 . 1 . . . . . . . . 5298 1 550 . 1 1 75 75 PRO HA H 1 4.75 0.01 . 1 . . . . . . . . 5298 1 551 . 1 1 75 75 PRO CB C 13 32.4 0.20 . 1 . . . . . . . . 5298 1 552 . 1 1 76 76 GLU N N 15 123.0 0.25 . 1 . . . . . . . . 5298 1 553 . 1 1 76 76 GLU H H 1 9.18 0.01 . 1 . . . . . . . . 5298 1 554 . 1 1 76 76 GLU CA C 13 59.0 0.20 . 1 . . . . . . . . 5298 1 555 . 1 1 76 76 GLU HA H 1 4.14 0.01 . 1 . . . . . . . . 5298 1 556 . 1 1 76 76 GLU CB C 13 28.8 0.20 . 1 . . . . . . . . 5298 1 557 . 1 1 76 76 GLU HB2 H 1 2.60 0.01 . 2 . . . . . . . . 5298 1 558 . 1 1 76 76 GLU HB3 H 1 2.27 0.01 . 2 . . . . . . . . 5298 1 559 . 1 1 76 76 GLU HG2 H 1 2.84 0.01 . 2 . . . . . . . . 5298 1 560 . 1 1 77 77 GLU N N 15 114.7 0.25 . 1 . . . . . . . . 5298 1 561 . 1 1 77 77 GLU H H 1 8.45 0.01 . 1 . . . . . . . . 5298 1 562 . 1 1 77 77 GLU CA C 13 55.0 0.20 . 1 . . . . . . . . 5298 1 563 . 1 1 77 77 GLU HA H 1 4.75 0.01 . 1 . . . . . . . . 5298 1 564 . 1 1 77 77 GLU CB C 13 28.3 0.20 . 1 . . . . . . . . 5298 1 565 . 1 1 77 77 GLU HB3 H 1 2.19 0.01 . 2 . . . . . . . . 5298 1 566 . 1 1 77 77 GLU HG2 H 1 2.40 0.01 . 2 . . . . . . . . 5298 1 567 . 1 1 77 77 GLU HG3 H 1 2.49 0.01 . 2 . . . . . . . . 5298 1 568 . 1 1 78 78 TYR N N 15 122.1 0.25 . 1 . . . . . . . . 5298 1 569 . 1 1 78 78 TYR H H 1 7.68 0.01 . 1 . . . . . . . . 5298 1 570 . 1 1 78 78 TYR CA C 13 58.8 0.20 . 1 . . . . . . . . 5298 1 571 . 1 1 78 78 TYR HA H 1 4.66 0.01 . 1 . . . . . . . . 5298 1 572 . 1 1 78 78 TYR CB C 13 39.7 0.20 . 1 . . . . . . . . 5298 1 573 . 1 1 78 78 TYR HB2 H 1 3.65 0.01 . 2 . . . . . . . . 5298 1 574 . 1 1 78 78 TYR HB3 H 1 2.65 0.01 . 2 . . . . . . . . 5298 1 575 . 1 1 78 78 TYR HD1 H 1 7.35 0.01 . 3 . . . . . . . . 5298 1 576 . 1 1 78 78 TYR HE1 H 1 6.95 0.01 . 3 . . . . . . . . 5298 1 577 . 1 1 79 79 HIS N N 15 120.6 0.25 . 1 . . . . . . . . 5298 1 578 . 1 1 79 79 HIS H H 1 7.21 0.01 . 1 . . . . . . . . 5298 1 579 . 1 1 79 79 HIS CA C 13 58.3 0.20 . 1 . . . . . . . . 5298 1 580 . 1 1 79 79 HIS HA H 1 4.38 0.01 . 1 . . . . . . . . 5298 1 581 . 1 1 79 79 HIS CB C 13 29.0 0.20 . 1 . . . . . . . . 5298 1 582 . 1 1 79 79 HIS HB2 H 1 3.29 0.01 . 2 . . . . . . . . 5298 1 583 . 1 1 79 79 HIS HB3 H 1 3.22 0.01 . 2 . . . . . . . . 5298 1 584 . 1 1 80 80 ALA N N 15 122.4 0.25 . 1 . . . . . . . . 5298 1 585 . 1 1 80 80 ALA H H 1 5.89 0.01 . 1 . . . . . . . . 5298 1 586 . 1 1 80 80 ALA CA C 13 50.7 0.20 . 1 . . . . . . . . 5298 1 587 . 1 1 80 80 ALA HA H 1 4.77 0.01 . 1 . . . . . . . . 5298 1 588 . 1 1 80 80 ALA CB C 13 18.1 0.20 . 1 . . . . . . . . 5298 1 589 . 1 1 80 80 ALA HB1 H 1 1.41 0.01 . 1 . . . . . . . . 5298 1 590 . 1 1 80 80 ALA HB2 H 1 1.41 0.01 . 1 . . . . . . . . 5298 1 591 . 1 1 80 80 ALA HB3 H 1 1.41 0.01 . 1 . . . . . . . . 5298 1 592 . 1 1 81 81 GLU N N 15 126.9 0.25 . 1 . . . . . . . . 5298 1 593 . 1 1 81 81 GLU H H 1 9.18 0.01 . 1 . . . . . . . . 5298 1 594 . 1 1 81 81 GLU CA C 13 59.5 0.20 . 1 . . . . . . . . 5298 1 595 . 1 1 81 81 GLU HA H 1 4.02 0.01 . 1 . . . . . . . . 5298 1 596 . 1 1 81 81 GLU CB C 13 29.4 0.20 . 1 . . . . . . . . 5298 1 597 . 1 1 81 81 GLU HG2 H 1 2.56 0.01 . 2 . . . . . . . . 5298 1 598 . 1 1 82 82 ASN N N 15 112.9 0.25 . 1 . . . . . . . . 5298 1 599 . 1 1 82 82 ASN H H 1 8.97 0.01 . 1 . . . . . . . . 5298 1 600 . 1 1 82 82 ASN CA C 13 54.1 0.20 . 1 . . . . . . . . 5298 1 601 . 1 1 82 82 ASN HA H 1 4.69 0.01 . 1 . . . . . . . . 5298 1 602 . 1 1 82 82 ASN CB C 13 36.6 0.20 . 1 . . . . . . . . 5298 1 603 . 1 1 82 82 ASN HB2 H 1 3.01 0.01 . 2 . . . . . . . . 5298 1 604 . 1 1 82 82 ASN HB3 H 1 2.97 0.01 . 2 . . . . . . . . 5298 1 605 . 1 1 83 83 LEU N N 15 117.3 0.25 . 1 . . . . . . . . 5298 1 606 . 1 1 83 83 LEU H H 1 7.35 0.01 . 1 . . . . . . . . 5298 1 607 . 1 1 83 83 LEU CA C 13 54.0 0.20 . 1 . . . . . . . . 5298 1 608 . 1 1 83 83 LEU HA H 1 4.31 0.01 . 1 . . . . . . . . 5298 1 609 . 1 1 83 83 LEU CB C 13 43.2 0.20 . 1 . . . . . . . . 5298 1 610 . 1 1 83 83 LEU HB2 H 1 0.44 0.01 . 1 . . . . . . . . 5298 1 611 . 1 1 83 83 LEU HB3 H 1 0.44 0.01 . 1 . . . . . . . . 5298 1 612 . 1 1 83 83 LEU HD11 H 1 0.37 0.01 . 2 . . . . . . . . 5298 1 613 . 1 1 83 83 LEU HD12 H 1 0.37 0.01 . 2 . . . . . . . . 5298 1 614 . 1 1 83 83 LEU HD13 H 1 0.37 0.01 . 2 . . . . . . . . 5298 1 615 . 1 1 83 83 LEU HD21 H 1 0.07 0.01 . 2 . . . . . . . . 5298 1 616 . 1 1 83 83 LEU HD22 H 1 0.07 0.01 . 2 . . . . . . . . 5298 1 617 . 1 1 83 83 LEU HD23 H 1 0.07 0.01 . 2 . . . . . . . . 5298 1 618 . 1 1 84 84 LYS N N 15 117.4 0.25 . 1 . . . . . . . . 5298 1 619 . 1 1 84 84 LYS H H 1 7.27 0.01 . 1 . . . . . . . . 5298 1 620 . 1 1 84 84 LYS CA C 13 58.0 0.20 . 1 . . . . . . . . 5298 1 621 . 1 1 84 84 LYS HA H 1 4.07 0.01 . 1 . . . . . . . . 5298 1 622 . 1 1 84 84 LYS CB C 13 32.2 0.20 . 1 . . . . . . . . 5298 1 623 . 1 1 84 84 LYS HB2 H 1 2.17 0.01 . 2 . . . . . . . . 5298 1 624 . 1 1 84 84 LYS HB3 H 1 2.08 0.01 . 2 . . . . . . . . 5298 1 625 . 1 1 84 84 LYS HG2 H 1 1.81 0.01 . 2 . . . . . . . . 5298 1 626 . 1 1 84 84 LYS HG3 H 1 1.74 0.01 . 2 . . . . . . . . 5298 1 627 . 1 1 85 85 GLY N N 15 111.2 0.25 . 1 . . . . . . . . 5298 1 628 . 1 1 85 85 GLY H H 1 7.40 0.01 . 1 . . . . . . . . 5298 1 629 . 1 1 85 85 GLY CA C 13 45.7 0.20 . 1 . . . . . . . . 5298 1 630 . 1 1 85 85 GLY HA2 H 1 4.26 0.01 . 2 . . . . . . . . 5298 1 631 . 1 1 85 85 GLY HA3 H 1 3.96 0.01 . 2 . . . . . . . . 5298 1 632 . 1 1 86 86 LYS N N 15 119.2 0.25 . 1 . . . . . . . . 5298 1 633 . 1 1 86 86 LYS H H 1 8.12 0.01 . 1 . . . . . . . . 5298 1 634 . 1 1 86 86 LYS CA C 13 55.2 0.20 . 1 . . . . . . . . 5298 1 635 . 1 1 86 86 LYS HA H 1 4.62 0.01 . 1 . . . . . . . . 5298 1 636 . 1 1 86 86 LYS CB C 13 33.0 0.20 . 1 . . . . . . . . 5298 1 637 . 1 1 86 86 LYS HB2 H 1 2.14 0.01 . 2 . . . . . . . . 5298 1 638 . 1 1 86 86 LYS HB3 H 1 1.86 0.01 . 2 . . . . . . . . 5298 1 639 . 1 1 86 86 LYS HG2 H 1 1.59 0.01 . 2 . . . . . . . . 5298 1 640 . 1 1 86 86 LYS HG3 H 1 1.40 0.01 . 2 . . . . . . . . 5298 1 641 . 1 1 86 86 LYS HE2 H 1 3.19 0.01 . 2 . . . . . . . . 5298 1 642 . 1 1 87 87 ALA N N 15 123.6 0.25 . 1 . . . . . . . . 5298 1 643 . 1 1 87 87 ALA H H 1 8.53 0.01 . 1 . . . . . . . . 5298 1 644 . 1 1 87 87 ALA CA C 13 51.6 0.20 . 1 . . . . . . . . 5298 1 645 . 1 1 87 87 ALA HA H 1 5.08 0.01 . 1 . . . . . . . . 5298 1 646 . 1 1 87 87 ALA CB C 13 18.6 0.20 . 1 . . . . . . . . 5298 1 647 . 1 1 87 87 ALA HB1 H 1 1.65 0.01 . 1 . . . . . . . . 5298 1 648 . 1 1 87 87 ALA HB2 H 1 1.65 0.01 . 1 . . . . . . . . 5298 1 649 . 1 1 87 87 ALA HB3 H 1 1.65 0.01 . 1 . . . . . . . . 5298 1 650 . 1 1 88 88 ALA N N 15 126.5 0.25 . 1 . . . . . . . . 5298 1 651 . 1 1 88 88 ALA H H 1 9.50 0.01 . 1 . . . . . . . . 5298 1 652 . 1 1 88 88 ALA CA C 13 50.0 0.20 . 1 . . . . . . . . 5298 1 653 . 1 1 88 88 ALA HA H 1 5.43 0.01 . 1 . . . . . . . . 5298 1 654 . 1 1 88 88 ALA CB C 13 23.9 0.20 . 1 . . . . . . . . 5298 1 655 . 1 1 88 88 ALA HB1 H 1 1.45 0.01 . 1 . . . . . . . . 5298 1 656 . 1 1 88 88 ALA HB2 H 1 1.45 0.01 . 1 . . . . . . . . 5298 1 657 . 1 1 88 88 ALA HB3 H 1 1.45 0.01 . 1 . . . . . . . . 5298 1 658 . 1 1 89 89 LYS N N 15 120.6 0.25 . 1 . . . . . . . . 5298 1 659 . 1 1 89 89 LYS H H 1 8.87 0.01 . 1 . . . . . . . . 5298 1 660 . 1 1 89 89 LYS CA C 13 54.1 0.20 . 1 . . . . . . . . 5298 1 661 . 1 1 89 89 LYS HA H 1 5.67 0.01 . 1 . . . . . . . . 5298 1 662 . 1 1 89 89 LYS CB C 13 35.5 0.20 . 1 . . . . . . . . 5298 1 663 . 1 1 89 89 LYS HB2 H 1 1.86 0.01 . 2 . . . . . . . . 5298 1 664 . 1 1 89 89 LYS HB3 H 1 1.80 0.01 . 2 . . . . . . . . 5298 1 665 . 1 1 89 89 LYS HG2 H 1 1.66 0.01 . 2 . . . . . . . . 5298 1 666 . 1 1 89 89 LYS HE2 H 1 3.19 0.01 . 1 . . . . . . . . 5298 1 667 . 1 1 89 89 LYS HE3 H 1 3.19 0.01 . 1 . . . . . . . . 5298 1 668 . 1 1 90 90 PHE N N 15 119.5 0.25 . 1 . . . . . . . . 5298 1 669 . 1 1 90 90 PHE H H 1 9.38 0.01 . 1 . . . . . . . . 5298 1 670 . 1 1 90 90 PHE CA C 13 56.3 0.20 . 1 . . . . . . . . 5298 1 671 . 1 1 90 90 PHE HA H 1 5.51 0.01 . 1 . . . . . . . . 5298 1 672 . 1 1 90 90 PHE CB C 13 42.0 0.20 . 1 . . . . . . . . 5298 1 673 . 1 1 90 90 PHE HB2 H 1 2.90 0.01 . 2 . . . . . . . . 5298 1 674 . 1 1 90 90 PHE HB3 H 1 2.69 0.01 . 2 . . . . . . . . 5298 1 675 . 1 1 91 91 ALA N N 15 127.8 0.25 . 1 . . . . . . . . 5298 1 676 . 1 1 91 91 ALA H H 1 8.92 0.01 . 1 . . . . . . . . 5298 1 677 . 1 1 91 91 ALA CA C 13 51.4 0.20 . 1 . . . . . . . . 5298 1 678 . 1 1 91 91 ALA HA H 1 4.90 0.01 . 1 . . . . . . . . 5298 1 679 . 1 1 91 91 ALA CB C 13 18.5 0.20 . 1 . . . . . . . . 5298 1 680 . 1 1 91 91 ALA HB1 H 1 1.58 0.01 . 1 . . . . . . . . 5298 1 681 . 1 1 91 91 ALA HB2 H 1 1.58 0.01 . 1 . . . . . . . . 5298 1 682 . 1 1 91 91 ALA HB3 H 1 1.58 0.01 . 1 . . . . . . . . 5298 1 683 . 1 1 92 92 ILE N N 15 126.3 0.25 . 1 . . . . . . . . 5298 1 684 . 1 1 92 92 ILE H H 1 9.35 0.01 . 1 . . . . . . . . 5298 1 685 . 1 1 92 92 ILE CA C 13 58.7 0.20 . 1 . . . . . . . . 5298 1 686 . 1 1 92 92 ILE HA H 1 4.89 0.01 . 1 . . . . . . . . 5298 1 687 . 1 1 92 92 ILE CB C 13 37.9 0.20 . 1 . . . . . . . . 5298 1 688 . 1 1 92 92 ILE HB H 1 0.78 0.01 . 1 . . . . . . . . 5298 1 689 . 1 1 92 92 ILE HG21 H 1 0.73 0.01 . 1 . . . . . . . . 5298 1 690 . 1 1 92 92 ILE HG22 H 1 0.73 0.01 . 1 . . . . . . . . 5298 1 691 . 1 1 92 92 ILE HG23 H 1 0.73 0.01 . 1 . . . . . . . . 5298 1 692 . 1 1 92 92 ILE HG12 H 1 1.26 0.01 . 2 . . . . . . . . 5298 1 693 . 1 1 92 92 ILE HG13 H 1 1.14 0.01 . 2 . . . . . . . . 5298 1 694 . 1 1 92 92 ILE HD11 H 1 0.51 0.01 . 1 . . . . . . . . 5298 1 695 . 1 1 92 92 ILE HD12 H 1 0.51 0.01 . 1 . . . . . . . . 5298 1 696 . 1 1 92 92 ILE HD13 H 1 0.51 0.01 . 1 . . . . . . . . 5298 1 697 . 1 1 93 93 ASN N N 15 124.2 0.25 . 1 . . . . . . . . 5298 1 698 . 1 1 93 93 ASN H H 1 8.82 0.01 . 1 . . . . . . . . 5298 1 699 . 1 1 93 93 ASN CA C 13 51.7 0.20 . 1 . . . . . . . . 5298 1 700 . 1 1 93 93 ASN HA H 1 5.24 0.01 . 1 . . . . . . . . 5298 1 701 . 1 1 93 93 ASN CB C 13 39.7 0.20 . 1 . . . . . . . . 5298 1 702 . 1 1 93 93 ASN HB2 H 1 3.08 0.01 . 2 . . . . . . . . 5298 1 703 . 1 1 93 93 ASN HB3 H 1 2.94 0.01 . 2 . . . . . . . . 5298 1 704 . 1 1 94 94 LEU N N 15 127.4 0.25 . 1 . . . . . . . . 5298 1 705 . 1 1 94 94 LEU H H 1 8.82 0.01 . 1 . . . . . . . . 5298 1 706 . 1 1 94 94 LEU CA C 13 54.3 0.20 . 1 . . . . . . . . 5298 1 707 . 1 1 94 94 LEU HA H 1 4.96 0.01 . 1 . . . . . . . . 5298 1 708 . 1 1 94 94 LEU CB C 13 42.4 0.20 . 1 . . . . . . . . 5298 1 709 . 1 1 94 94 LEU HB2 H 1 2.86 0.01 . 2 . . . . . . . . 5298 1 710 . 1 1 94 94 LEU HG H 1 1.53 0.01 . 1 . . . . . . . . 5298 1 711 . 1 1 94 94 LEU HD11 H 1 1.20 0.01 . 2 . . . . . . . . 5298 1 712 . 1 1 94 94 LEU HD12 H 1 1.20 0.01 . 2 . . . . . . . . 5298 1 713 . 1 1 94 94 LEU HD13 H 1 1.20 0.01 . 2 . . . . . . . . 5298 1 714 . 1 1 94 94 LEU HD21 H 1 1.07 0.01 . 2 . . . . . . . . 5298 1 715 . 1 1 94 94 LEU HD22 H 1 1.07 0.01 . 2 . . . . . . . . 5298 1 716 . 1 1 94 94 LEU HD23 H 1 1.07 0.01 . 2 . . . . . . . . 5298 1 717 . 1 1 95 95 LYS N N 15 127.2 0.25 . 1 . . . . . . . . 5298 1 718 . 1 1 95 95 LYS H H 1 8.91 0.01 . 1 . . . . . . . . 5298 1 719 . 1 1 95 95 LYS CA C 13 57.9 0.20 . 1 . . . . . . . . 5298 1 720 . 1 1 95 95 LYS HA H 1 4.61 0.01 . 1 . . . . . . . . 5298 1 721 . 1 1 95 95 LYS CB C 13 33.0 0.20 . 1 . . . . . . . . 5298 1 722 . 1 1 95 95 LYS HB2 H 1 1.69 0.01 . 2 . . . . . . . . 5298 1 723 . 1 1 95 95 LYS HG2 H 1 2.08 0.01 . 2 . . . . . . . . 5298 1 724 . 1 1 96 96 LYS N N 15 117.6 0.25 . 1 . . . . . . . . 5298 1 725 . 1 1 96 96 LYS H H 1 7.86 0.01 . 1 . . . . . . . . 5298 1 726 . 1 1 96 96 LYS CA C 13 56.4 0.20 . 1 . . . . . . . . 5298 1 727 . 1 1 96 96 LYS HA H 1 4.72 0.01 . 1 . . . . . . . . 5298 1 728 . 1 1 96 96 LYS CB C 13 36.1 0.20 . 1 . . . . . . . . 5298 1 729 . 1 1 96 96 LYS HB2 H 1 1.85 0.01 . 2 . . . . . . . . 5298 1 730 . 1 1 96 96 LYS HE2 H 1 3.01 0.01 . 2 . . . . . . . . 5298 1 731 . 1 1 97 97 VAL N N 15 126.2 0.25 . 1 . . . . . . . . 5298 1 732 . 1 1 97 97 VAL H H 1 9.37 0.01 . 1 . . . . . . . . 5298 1 733 . 1 1 97 97 VAL CA C 13 61.6 0.20 . 1 . . . . . . . . 5298 1 734 . 1 1 97 97 VAL HA H 1 4.86 0.01 . 1 . . . . . . . . 5298 1 735 . 1 1 97 97 VAL CB C 13 34.4 0.20 . 1 . . . . . . . . 5298 1 736 . 1 1 97 97 VAL HB H 1 2.52 0.01 . 1 . . . . . . . . 5298 1 737 . 1 1 97 97 VAL HG11 H 1 1.35 0.01 . 2 . . . . . . . . 5298 1 738 . 1 1 97 97 VAL HG12 H 1 1.35 0.01 . 2 . . . . . . . . 5298 1 739 . 1 1 97 97 VAL HG13 H 1 1.35 0.01 . 2 . . . . . . . . 5298 1 740 . 1 1 97 97 VAL HG21 H 1 1.27 0.01 . 2 . . . . . . . . 5298 1 741 . 1 1 97 97 VAL HG22 H 1 1.27 0.01 . 2 . . . . . . . . 5298 1 742 . 1 1 97 97 VAL HG23 H 1 1.27 0.01 . 2 . . . . . . . . 5298 1 743 . 1 1 98 98 GLU N N 15 125.0 0.25 . 1 . . . . . . . . 5298 1 744 . 1 1 98 98 GLU H H 1 9.59 0.01 . 1 . . . . . . . . 5298 1 745 . 1 1 98 98 GLU CA C 13 53.7 0.20 . 1 . . . . . . . . 5298 1 746 . 1 1 98 98 GLU HA H 1 5.58 0.01 . 1 . . . . . . . . 5298 1 747 . 1 1 98 98 GLU CB C 13 36.5 0.20 . 1 . . . . . . . . 5298 1 748 . 1 1 98 98 GLU HB2 H 1 2.51 0.01 . 2 . . . . . . . . 5298 1 749 . 1 1 98 98 GLU HB3 H 1 2.25 0.01 . 2 . . . . . . . . 5298 1 750 . 1 1 98 98 GLU HG2 H 1 2.12 0.01 . 2 . . . . . . . . 5298 1 751 . 1 1 99 99 GLU N N 15 117.6 0.25 . 1 . . . . . . . . 5298 1 752 . 1 1 99 99 GLU H H 1 9.74 0.01 . 1 . . . . . . . . 5298 1 753 . 1 1 99 99 GLU CA C 13 52.7 0.20 . 1 . . . . . . . . 5298 1 754 . 1 1 99 99 GLU HA H 1 5.73 0.01 . 1 . . . . . . . . 5298 1 755 . 1 1 99 99 GLU CB C 13 33.5 0.20 . 1 . . . . . . . . 5298 1 756 . 1 1 99 99 GLU HB2 H 1 2.38 0.01 . 2 . . . . . . . . 5298 1 757 . 1 1 99 99 GLU HB3 H 1 2.14 0.01 . 2 . . . . . . . . 5298 1 758 . 1 1 99 99 GLU HG2 H 1 2.35 0.01 . 2 . . . . . . . . 5298 1 759 . 1 1 100 100 ARG N N 15 123.6 0.25 . 1 . . . . . . . . 5298 1 760 . 1 1 100 100 ARG H H 1 8.72 0.01 . 1 . . . . . . . . 5298 1 761 . 1 1 100 100 ARG CA C 13 55.5 0.20 . 1 . . . . . . . . 5298 1 762 . 1 1 100 100 ARG HA H 1 4.00 0.01 . 1 . . . . . . . . 5298 1 763 . 1 1 100 100 ARG CB C 13 30.2 0.20 . 1 . . . . . . . . 5298 1 764 . 1 1 100 100 ARG HB2 H 1 1.40 0.01 . 2 . . . . . . . . 5298 1 765 . 1 1 100 100 ARG HB3 H 1 1.24 0.01 . 2 . . . . . . . . 5298 1 766 . 1 1 100 100 ARG HG2 H 1 0.98 0.01 . 2 . . . . . . . . 5298 1 767 . 1 1 100 100 ARG HG3 H 1 0.81 0.01 . 2 . . . . . . . . 5298 1 768 . 1 1 100 100 ARG HD2 H 1 2.81 0.01 . 2 . . . . . . . . 5298 1 769 . 1 1 101 101 GLU N N 15 124.5 0.25 . 1 . . . . . . . . 5298 1 770 . 1 1 101 101 GLU H H 1 8.52 0.01 . 1 . . . . . . . . 5298 1 771 . 1 1 101 101 GLU CA C 13 55.5 0.20 . 1 . . . . . . . . 5298 1 772 . 1 1 101 101 GLU HA H 1 4.48 0.01 . 1 . . . . . . . . 5298 1 773 . 1 1 101 101 GLU CB C 13 30.3 0.20 . 1 . . . . . . . . 5298 1 774 . 1 1 101 101 GLU HB2 H 1 2.06 0.01 . 2 . . . . . . . . 5298 1 775 . 1 1 101 101 GLU HB3 H 1 1.87 0.01 . 2 . . . . . . . . 5298 1 776 . 1 1 101 101 GLU HG2 H 1 2.28 0.01 . 2 . . . . . . . . 5298 1 777 . 1 1 102 102 LEU N N 15 126.6 0.25 . 1 . . . . . . . . 5298 1 778 . 1 1 102 102 LEU H H 1 8.68 0.01 . 1 . . . . . . . . 5298 1 779 . 1 1 102 102 LEU CA C 13 52.3 0.20 . 1 . . . . . . . . 5298 1 780 . 1 1 102 102 LEU HA H 1 4.83 0.01 . 1 . . . . . . . . 5298 1 781 . 1 1 102 102 LEU CB C 13 41.5 0.20 . 1 . . . . . . . . 5298 1 782 . 1 1 102 102 LEU HB2 H 1 1.78 0.01 . 2 . . . . . . . . 5298 1 783 . 1 1 102 102 LEU HD11 H 1 1.11 0.01 . 2 . . . . . . . . 5298 1 784 . 1 1 102 102 LEU HD12 H 1 1.11 0.01 . 2 . . . . . . . . 5298 1 785 . 1 1 102 102 LEU HD13 H 1 1.11 0.01 . 2 . . . . . . . . 5298 1 786 . 1 1 102 102 LEU HD21 H 1 1.06 0.01 . 2 . . . . . . . . 5298 1 787 . 1 1 102 102 LEU HD22 H 1 1.06 0.01 . 2 . . . . . . . . 5298 1 788 . 1 1 102 102 LEU HD23 H 1 1.06 0.01 . 2 . . . . . . . . 5298 1 789 . 1 1 103 103 PRO CA C 13 62.7 0.20 . 1 . . . . . . . . 5298 1 790 . 1 1 103 103 PRO CB C 13 31.5 0.20 . 1 . . . . . . . . 5298 1 791 . 1 1 104 104 GLU N N 15 120.6 0.25 . 1 . . . . . . . . 5298 1 792 . 1 1 104 104 GLU H H 1 8.67 0.01 . 1 . . . . . . . . 5298 1 793 . 1 1 104 104 GLU CA C 13 56.2 0.20 . 1 . . . . . . . . 5298 1 794 . 1 1 104 104 GLU HA H 1 4.48 0.01 . 1 . . . . . . . . 5298 1 795 . 1 1 104 104 GLU CB C 13 30.1 0.20 . 1 . . . . . . . . 5298 1 796 . 1 1 104 104 GLU HB2 H 1 2.25 0.01 . 2 . . . . . . . . 5298 1 797 . 1 1 104 104 GLU HB3 H 1 2.16 0.01 . 2 . . . . . . . . 5298 1 798 . 1 1 104 104 GLU HG2 H 1 2.52 0.01 . 2 . . . . . . . . 5298 1 799 . 1 1 104 104 GLU HG3 H 1 2.45 0.01 . 2 . . . . . . . . 5298 1 800 . 1 1 105 105 LEU N N 15 124.2 0.25 . 1 . . . . . . . . 5298 1 801 . 1 1 105 105 LEU H H 1 8.52 0.01 . 1 . . . . . . . . 5298 1 802 . 1 1 105 105 LEU CA C 13 54.9 0.20 . 1 . . . . . . . . 5298 1 803 . 1 1 105 105 LEU HA H 1 4.66 0.01 . 1 . . . . . . . . 5298 1 804 . 1 1 105 105 LEU CB C 13 41.8 0.20 . 1 . . . . . . . . 5298 1 805 . 1 1 105 105 LEU HB2 H 1 1.88 0.01 . 2 . . . . . . . . 5298 1 806 . 1 1 105 105 LEU HG H 1 1.72 0.01 . 1 . . . . . . . . 5298 1 807 . 1 1 105 105 LEU HD11 H 1 1.09 0.01 . 2 . . . . . . . . 5298 1 808 . 1 1 105 105 LEU HD12 H 1 1.09 0.01 . 2 . . . . . . . . 5298 1 809 . 1 1 105 105 LEU HD13 H 1 1.09 0.01 . 2 . . . . . . . . 5298 1 810 . 1 1 105 105 LEU HD21 H 1 1.17 0.01 . 2 . . . . . . . . 5298 1 811 . 1 1 105 105 LEU HD22 H 1 1.17 0.01 . 2 . . . . . . . . 5298 1 812 . 1 1 105 105 LEU HD23 H 1 1.17 0.01 . 2 . . . . . . . . 5298 1 813 . 1 1 106 106 THR N N 15 120.0 0.25 . 1 . . . . . . . . 5298 1 814 . 1 1 106 106 THR H H 1 7.93 0.01 . 1 . . . . . . . . 5298 1 815 . 1 1 106 106 THR CA C 13 62.7 0.20 . 1 . . . . . . . . 5298 1 816 . 1 1 106 106 THR HA H 1 4.46 0.01 . 1 . . . . . . . . 5298 1 817 . 1 1 106 106 THR CB C 13 70.3 0.20 . 1 . . . . . . . . 5298 1 818 . 1 1 106 106 THR HB H 1 4.38 0.01 . 1 . . . . . . . . 5298 1 819 . 1 1 106 106 THR HG21 H 1 1.38 0.01 . 1 . . . . . . . . 5298 1 820 . 1 1 106 106 THR HG22 H 1 1.38 0.01 . 1 . . . . . . . . 5298 1 821 . 1 1 106 106 THR HG23 H 1 1.38 0.01 . 1 . . . . . . . . 5298 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_set_1 _Coupling_constant_list.Entry_ID 5298 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 2 $sample_2 . 5298 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 5 5 GLN H . . . . 1 1 5 5 GLN HA . . . 6.8 . . 0.5 . . . . . . . . . . . 5298 1 2 3JHNHA . 1 1 6 6 ALA H . . . . 1 1 6 6 ALA HA . . . 5.7 . . 0.5 . . . . . . . . . . . 5298 1 3 3JHNHA . 1 1 7 7 THR H . . . . 1 1 7 7 THR HA . . . 9.9 . . 0.5 . . . . . . . . . . . 5298 1 4 3JHNHA . 1 1 8 8 TRP H . . . . 1 1 8 8 TRP HA . . . 8.5 . . 0.5 . . . . . . . . . . . 5298 1 5 3JHNHA . 1 1 9 9 LYS H . . . . 1 1 9 9 LYS HA . . . 9.1 . . 0.5 . . . . . . . . . . . 5298 1 6 3JHNHA . 1 1 10 10 GLU H . . . . 1 1 10 10 GLU HA . . . 3.8 . . 0.5 . . . . . . . . . . . 5298 1 7 3JHNHA . 1 1 11 11 LYS H . . . . 1 1 11 11 LYS HA . . . 3.3 . . 0.5 . . . . . . . . . . . 5298 1 8 3JHNHA . 1 1 12 12 ASP H . . . . 1 1 12 12 ASP HA . . . 8.9 . . 0.5 . . . . . . . . . . . 5298 1 9 3JHNHA . 1 1 14 14 ALA H . . . . 1 1 14 14 ALA HA . . . 4.5 . . 0.5 . . . . . . . . . . . 5298 1 10 3JHNHA . 1 1 15 15 VAL H . . . . 1 1 15 15 VAL HA . . . 2.8 . . 0.5 . . . . . . . . . . . 5298 1 11 3JHNHA . 1 1 16 16 GLU H . . . . 1 1 16 16 GLU HA . . . 9.4 . . 0.5 . . . . . . . . . . . 5298 1 12 3JHNHA . 1 1 17 17 ALA H . . . . 1 1 17 17 ALA HA . . . 2.1 . . 0.5 . . . . . . . . . . . 5298 1 13 3JHNHA . 1 1 18 18 GLU H . . . . 1 1 18 18 GLU HA . . . 9.0 . . 0.5 . . . . . . . . . . . 5298 1 14 3JHNHA . 1 1 19 19 ASP H . . . . 1 1 19 19 ASP HA . . . 7.1 . . 0.5 . . . . . . . . . . . 5298 1 15 3JHNHA . 1 1 20 20 ARG H . . . . 1 1 20 20 ARG HA . . . 8.8 . . 0.5 . . . . . . . . . . . 5298 1 16 3JHNHA . 1 1 21 21 VAL H . . . . 1 1 21 21 VAL HA . . . 6.0 . . 0.5 . . . . . . . . . . . 5298 1 17 3JHNHA . 1 1 22 22 THR H . . . . 1 1 22 22 THR HA . . . 9.8 . . 0.5 . . . . . . . . . . . 5298 1 18 3JHNHA . 1 1 23 23 ILE H . . . . 1 1 23 23 ILE HA . . . 9.8 . . 0.5 . . . . . . . . . . . 5298 1 19 3JHNHA . 1 1 24 24 ASP H . . . . 1 1 24 24 ASP HA . . . 10.3 . . 0.5 . . . . . . . . . . . 5298 1 20 3JHNHA . 1 1 25 25 PHE H . . . . 1 1 25 25 PHE HA . . . 6.8 . . 0.5 . . . . . . . . . . . 5298 1 21 3JHNHA . 1 1 27 27 GLY H . . . . 1 1 27 27 GLY HA . . . 7.0 . . 0.5 . . . . . . . . . . . 5298 1 22 3JHNHA . 1 1 28 28 SER H . . . . 1 1 28 28 SER HA . . . 8.1 . . 0.5 . . . . . . . . . . . 5298 1 23 3JHNHA . 1 1 29 29 VAL H . . . . 1 1 29 29 VAL HA . . . 9.2 . . 0.5 . . . . . . . . . . . 5298 1 24 3JHNHA . 1 1 30 30 ASP H . . . . 1 1 30 30 ASP HA . . . 6.5 . . 0.5 . . . . . . . . . . . 5298 1 25 3JHNHA . 1 1 31 31 GLY H . . . . 1 1 31 31 GLY HA . . . 6.1 . . 0.5 . . . . . . . . . . . 5298 1 26 3JHNHA . 1 1 32 32 GLU H . . . . 1 1 32 32 GLU HA . . . 9.5 . . 0.5 . . . . . . . . . . . 5298 1 27 3JHNHA . 1 1 33 33 GLU H . . . . 1 1 33 33 GLU HA . . . 5.5 . . 0.5 . . . . . . . . . . . 5298 1 28 3JHNHA . 1 1 34 34 PHE H . . . . 1 1 34 34 PHE HA . . . 8.6 . . 0.5 . . . . . . . . . . . 5298 1 29 3JHNHA . 1 1 35 35 GLU H . . . . 1 1 35 35 GLU HA . . . 3.3 . . 0.5 . . . . . . . . . . . 5298 1 30 3JHNHA . 1 1 36 36 GLY H . . . . 1 1 36 36 GLY HA . . . 7.6 . . 0.5 . . . . . . . . . . . 5298 1 31 3JHNHA . 1 1 37 37 GLY H . . . . 1 1 37 37 GLY HA . . . 5.4 . . 0.5 . . . . . . . . . . . 5298 1 32 3JHNHA . 1 1 38 38 LYS H . . . . 1 1 38 38 LYS HA . . . 8.7 . . 0.5 . . . . . . . . . . . 5298 1 33 3JHNHA . 1 1 39 39 ALA H . . . . 1 1 39 39 ALA HA . . . 7.8 . . 0.5 . . . . . . . . . . . 5298 1 34 3JHNHA . 1 1 40 40 SER H . . . . 1 1 40 40 SER HA . . . 9.7 . . 0.5 . . . . . . . . . . . 5298 1 35 3JHNHA . 1 1 41 41 ASP H . . . . 1 1 41 41 ASP HA . . . 6.9 . . 0.5 . . . . . . . . . . . 5298 1 36 3JHNHA . 1 1 42 42 PHE H . . . . 1 1 42 42 PHE HA . . . 7.2 . . 0.5 . . . . . . . . . . . 5298 1 37 3JHNHA . 1 1 43 43 VAL H . . . . 1 1 43 43 VAL HA . . . 8.2 . . 0.5 . . . . . . . . . . . 5298 1 38 3JHNHA . 1 1 45 45 ALA H . . . . 1 1 45 45 ALA HA . . . 7.8 . . 0.5 . . . . . . . . . . . 5298 1 39 3JHNHA . 1 1 46 46 MET H . . . . 1 1 46 46 MET HA . . . 5.2 . . 0.5 . . . . . . . . . . . 5298 1 40 3JHNHA . 1 1 47 47 GLY H . . . . 1 1 47 47 GLY HA . . . 5.4 . . 0.5 . . . . . . . . . . . 5298 1 41 3JHNHA . 1 1 48 48 GLN H . . . . 1 1 48 48 GLN HA . . . 10.1 . . 0.5 . . . . . . . . . . . 5298 1 42 3JHNHA . 1 1 49 49 GLY H . . . . 1 1 49 49 GLY HA . . . 7.1 . . 0.5 . . . . . . . . . . . 5298 1 43 3JHNHA . 1 1 52 52 ILE H . . . . 1 1 52 52 ILE HA . . . 3.3 . . 0.5 . . . . . . . . . . . 5298 1 44 3JHNHA . 1 1 55 55 PHE H . . . . 1 1 55 55 PHE HA . . . 5.1 . . 0.5 . . . . . . . . . . . 5298 1 45 3JHNHA . 1 1 58 58 GLY H . . . . 1 1 58 58 GLY HA . . . 5.4 . . 0.5 . . . . . . . . . . . 5298 1 46 3JHNHA . 1 1 59 59 ILE H . . . . 1 1 59 59 ILE HA . . . 7.5 . . 0.5 . . . . . . . . . . . 5298 1 47 3JHNHA . 1 1 60 60 LYS H . . . . 1 1 60 60 LYS HA . . . 2.0 . . 0.5 . . . . . . . . . . . 5298 1 48 3JHNHA . 1 1 61 61 GLY H . . . . 1 1 61 61 GLY HA . . . 5.0 . . 0.5 . . . . . . . . . . . 5298 1 49 3JHNHA . 1 1 62 62 HIS H . . . . 1 1 62 62 HIS HA . . . 8.7 . . 0.5 . . . . . . . . . . . 5298 1 50 3JHNHA . 1 1 63 63 LYS H . . . . 1 1 63 63 LYS HA . . . 9.1 . . 0.5 . . . . . . . . . . . 5298 1 51 3JHNHA . 1 1 64 64 ALA H . . . . 1 1 64 64 ALA HA . . . 2.4 . . 0.5 . . . . . . . . . . . 5298 1 52 3JHNHA . 1 1 65 65 GLY H . . . . 1 1 65 65 GLY HA . . . 4.0 . . 0.5 . . . . . . . . . . . 5298 1 53 3JHNHA . 1 1 66 66 GLU H . . . . 1 1 66 66 GLU HA . . . 6.8 . . 0.5 . . . . . . . . . . . 5298 1 54 3JHNHA . 1 1 67 67 GLU H . . . . 1 1 67 67 GLU HA . . . 10.0 . . 0.5 . . . . . . . . . . . 5298 1 55 3JHNHA . 1 1 68 68 PHE H . . . . 1 1 68 68 PHE HA . . . 7.7 . . 0.5 . . . . . . . . . . . 5298 1 56 3JHNHA . 1 1 69 69 THR H . . . . 1 1 69 69 THR HA . . . 9.4 . . 0.5 . . . . . . . . . . . 5298 1 57 3JHNHA . 1 1 70 70 ILE H . . . . 1 1 70 70 ILE HA . . . 8.4 . . 0.5 . . . . . . . . . . . 5298 1 58 3JHNHA . 1 1 71 71 ASP H . . . . 1 1 71 71 ASP HA . . . 6.4 . . 0.5 . . . . . . . . . . . 5298 1 59 3JHNHA . 1 1 72 72 VAL H . . . . 1 1 72 72 VAL HA . . . 9.2 . . 0.5 . . . . . . . . . . . 5298 1 60 3JHNHA . 1 1 73 73 THR H . . . . 1 1 73 73 THR HA . . . 8.6 . . 0.5 . . . . . . . . . . . 5298 1 61 3JHNHA . 1 1 74 74 PHE H . . . . 1 1 74 74 PHE HA . . . 5.2 . . 0.5 . . . . . . . . . . . 5298 1 62 3JHNHA . 1 1 76 76 GLU H . . . . 1 1 76 76 GLU HA . . . 4.2 . . 0.5 . . . . . . . . . . . 5298 1 63 3JHNHA . 1 1 77 77 GLU H . . . . 1 1 77 77 GLU HA . . . 8.7 . . 0.5 . . . . . . . . . . . 5298 1 64 3JHNHA . 1 1 78 78 TYR H . . . . 1 1 78 78 TYR HA . . . 4.0 . . 0.5 . . . . . . . . . . . 5298 1 65 3JHNHA . 1 1 81 81 GLU H . . . . 1 1 81 81 GLU HA . . . 2.6 . . 0.5 . . . . . . . . . . . 5298 1 66 3JHNHA . 1 1 82 82 ASN H . . . . 1 1 82 82 ASN HA . . . 6.5 . . 0.5 . . . . . . . . . . . 5298 1 67 3JHNHA . 1 1 83 83 LEU H . . . . 1 1 83 83 LEU HA . . . 9.8 . . 0.5 . . . . . . . . . . . 5298 1 68 3JHNHA . 1 1 86 86 LYS H . . . . 1 1 86 86 LYS HA . . . 6.8 . . 0.5 . . . . . . . . . . . 5298 1 69 3JHNHA . 1 1 87 87 ALA H . . . . 1 1 87 87 ALA HA . . . 7.8 . . 0.5 . . . . . . . . . . . 5298 1 70 3JHNHA . 1 1 88 88 ALA H . . . . 1 1 88 88 ALA HA . . . 8.8 . . 0.5 . . . . . . . . . . . 5298 1 71 3JHNHA . 1 1 89 89 LYS H . . . . 1 1 89 89 LYS HA . . . 9.7 . . 0.5 . . . . . . . . . . . 5298 1 72 3JHNHA . 1 1 90 90 PHE H . . . . 1 1 90 90 PHE HA . . . 9.6 . . 0.5 . . . . . . . . . . . 5298 1 73 3JHNHA . 1 1 91 91 ALA H . . . . 1 1 91 91 ALA HA . . . 8.4 . . 0.5 . . . . . . . . . . . 5298 1 74 3JHNHA . 1 1 93 93 ASN H . . . . 1 1 93 93 ASN HA . . . 9.5 . . 0.5 . . . . . . . . . . . 5298 1 75 3JHNHA . 1 1 96 96 LYS H . . . . 1 1 96 96 LYS HA . . . 7.3 . . 0.5 . . . . . . . . . . . 5298 1 76 3JHNHA . 1 1 97 97 VAL H . . . . 1 1 97 97 VAL HA . . . 8.2 . . 0.5 . . . . . . . . . . . 5298 1 77 3JHNHA . 1 1 98 98 GLU H . . . . 1 1 98 98 GLU HA . . . 9.2 . . 0.5 . . . . . . . . . . . 5298 1 78 3JHNHA . 1 1 99 99 GLU H . . . . 1 1 99 99 GLU HA . . . 9.1 . . 0.5 . . . . . . . . . . . 5298 1 79 3JHNHA . 1 1 100 100 ARG H . . . . 1 1 100 100 ARG HA . . . 5.2 . . 0.5 . . . . . . . . . . . 5298 1 80 3JHNHA . 1 1 102 102 LEU H . . . . 1 1 102 102 LEU HA . . . 7.6 . . 0.5 . . . . . . . . . . . 5298 1 81 3JHNHA . 1 1 104 104 GLU H . . . . 1 1 104 104 GLU HA . . . 7.0 . . 0.5 . . . . . . . . . . . 5298 1 82 3JHNHA . 1 1 105 105 LEU H . . . . 1 1 105 105 LEU HA . . . 8.2 . . 0.5 . . . . . . . . . . . 5298 1 stop_ save_