data_16627 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16627 _Entry.Title ; Backbone and stereospecific beta-sidechain assignments of 1H, 13C and 15N for Protein G Unfolded in 7.4M Urea, pH 2.0. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-12-04 _Entry.Accession_date 2009-12-04 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Navratna Vajpai . . . 16627 2 Martin Gentner . . . 16627 3 Stephan Grzesiek . . . 16627 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16627 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 161 16627 '15N chemical shifts' 55 16627 '1H chemical shifts' 210 16627 'coupling constants' 183 16627 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-05-18 2009-12-04 update BMRB 'complete entry citation' 16627 1 . . 2010-01-25 2009-12-04 original author 'original release' 16627 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16627 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20155903 _Citation.Full_citation . _Citation.Title 'Side-chain chi(1) conformations in urea-denatured ubiquitin and protein G from (3)J coupling constants and residual dipolar couplings.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 132 _Citation.Journal_issue 9 _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 3196 _Citation.Page_last 3203 _Citation.Year 2010 _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 Navratna Vajpai . . . 16627 1 2 Martin Gentner . . . 16627 1 3 Jie-Rong Huang . . . 16627 1 4 Martin Blackledge . . . 16627 1 5 Stephan Grzesiek . . . 16627 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '3J coupling constants' 16627 1 'Coil model' 16627 1 populations 16627 1 RDCs 16627 1 Side-chains 16627 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16627 _Assembly.ID 1 _Assembly.Name 'Protein GB1' _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 monomer 1 $entity A . yes denatured no no . . . 16627 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16627 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Protein_GB1_(2Q6I) _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 ; MQYKLILNGKTLKGETTTEA VDAATAEKVFKQYANDNGVD GEWTYDDATKTFTVTE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 15156 . GB1 . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 16627 1 2 no BMRB 15380 . GB1 . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 16627 1 3 no BMRB 16444 . SC35 . . . . . 100.00 158 100.00 100.00 2.62e-30 . . . . 16627 1 4 no BMRB 16755 . N40 . . . . . 67.86 40 100.00 100.00 2.37e-16 . . . . 16627 1 5 no BMRB 16873 . GB1 . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 16627 1 6 no BMRB 16882 . "Ubiquitin-Binding Motif" . . . . . 100.00 108 100.00 100.00 2.69e-30 . . . . 16627 1 7 no BMRB 16958 . ZCCHC9 . . . . . 100.00 164 100.00 100.00 1.84e-30 . . . . 16627 1 8 no BMRB 17810 . entity . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 16627 1 9 no BMRB 18397 . GB1 . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 16627 1 10 no BMRB 19394 . GB1-UBM1 . . . . . 100.00 106 100.00 100.00 1.30e-30 . . . . 16627 1 11 no BMRB 26630 . Protein_G_Domain_Beta-1_Wild_Type . . . . . 100.00 64 98.21 98.21 1.28e-29 . . . . 16627 1 12 no PDB 1GB1 . "A Novel, Highly Stable Fold Of The Immunoglobulin Binding Domain Of Streptococcal Protein G" . . . . . 100.00 56 98.21 98.21 4.28e-29 . . . . 16627 1 13 no PDB 1IBX . "Nmr Structure Of Dff40 And Dff45 N-Terminal Domain Complex" . . . . . 100.00 145 100.00 100.00 4.67e-30 . . . . 16627 1 14 no PDB 1PGA . "Two Crystal Structures Of The B1 Immunoglobulin-Binding Domain Of Streptococcal Protein G And Comparison With Nmr" . . . . . 100.00 56 98.21 98.21 4.28e-29 . . . . 16627 1 15 no PDB 1PGB . "Two Crystal Structures Of The B1 Immunoglobulin-Binding Domain Of Streptoccocal Protein G And Comparison With Nmr" . . . . . 100.00 56 98.21 98.21 4.28e-29 . . . . 16627 1 16 no PDB 1PN5 . "Nmr Structure Of The Nalp1 Pyrin Domain (Pyd)" . . . . . 100.00 159 100.00 100.00 3.09e-30 . . . . 16627 1 17 no PDB 2CWB . "Solution Structure Of The Ubiquitin-Associated Domain Of Human Bmsc-Ubp And Its Complex With Ubiquitin" . . . . . 98.21 108 98.18 98.18 1.53e-28 . . . . 16627 1 18 no PDB 2DEN . "Solution Structure Of The Ubiquitin-Associated Domain Of Human Bmsc-Ubp And Its Complex With Ubiquitin" . . . . . 98.21 108 98.18 98.18 1.53e-28 . . . . 16627 1 19 no PDB 2GB1 . "A Novel, Highly Stable Fold Of The Immunoglobulin Binding Domain Of Streptococcal Protein G" . . . . . 100.00 56 98.21 98.21 4.28e-29 . . . . 16627 1 20 no PDB 2GI9 . "Backbone Conformational Constraints In A Microcrystalline U- 15n-Labeled Protein By 3d Dipolar-Shift Solid-State Nmr Spectrosco" . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 16627 1 21 no PDB 2I2Y . "Solution Structure Of The Rrm Of Srp20 Bound To The Rna Cauc" . . . . . 100.00 150 100.00 100.00 5.99e-30 . . . . 16627 1 22 no PDB 2I38 . "Solution Structure Of The Rrm Of Srp20" . . . . . 100.00 150 100.00 100.00 6.32e-30 . . . . 16627 1 23 no PDB 2JSV . "Dipole Tensor-Based Refinement For Atomic-Resolution Structure Determination Of A Nanocrystalline Protein By Solid-State Nmr Sp" . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 16627 1 24 no PDB 2JU6 . "Solid-State Protein Structure Determination With Proton- Detected Triple Resonance 3d Magic-Angle Spinning Nmr Spectroscopy" . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 16627 1 25 no PDB 2K0P . "Determination Of A Protein Structure In The Solid State From Nmr Chemical Shifts" . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 16627 1 26 no PDB 2KBT . "Attachment Of An Nmr-Invisible Solubility Enhancement Tag (Inset) Using A Sortase-Mediated Protein Ligation Method" . . . . . 100.00 142 98.21 98.21 1.34e-28 . . . . 16627 1 27 no PDB 2KHU . "Solution Structure Of The Ubiquitin-Binding Motif Of Human Polymerase Iota" . . . . . 100.00 108 100.00 100.00 2.69e-30 . . . . 16627 1 28 no PDB 2KHW . "Solution Structure Of The Human Polymerase Iota Ubm2- Ubiquitin Complex" . . . . . 100.00 108 100.00 100.00 2.69e-30 . . . . 16627 1 29 no PDB 2KLK . "Solution Structure Of Gb1 A34f Mutant With Rdc And Saxs" . . . . . 100.00 56 98.21 98.21 4.14e-29 . . . . 16627 1 30 no PDB 2KN4 . "The Structure Of The Rrm Domain Of Sc35" . . . . . 100.00 158 100.00 100.00 2.62e-30 . . . . 16627 1 31 no PDB 2KQ4 . "Atomic Resolution Protein Structure Determination By Three- Dimensional Transferred Echo Double Resonance Solid-State Nuclear M" . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 16627 1 32 no PDB 2KWD . "Supramolecular Protein Structure Determination By Site-Speci Range Intermolecular Solid State Nmr Spectroscopy" . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 16627 1 33 no PDB 2LGI . "Atomic Resolution Protein Structures Using Nmr Chemical Shift Tensors" . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 16627 1 34 no PDB 2MBB . "Solution Structure Of The Human Polymerase Iota Ubm1-ubiquitin Complex" . . . . . 100.00 106 100.00 100.00 1.30e-30 . . . . 16627 1 35 no PDB 2PLP . "Ultra High Resolution Backbone Conformation Of Protein Gb1 From Residual Dipolar Couplings Alone" . . . . . 94.64 54 100.00 100.00 1.58e-27 . . . . 16627 1 36 no PDB 2QMT . "Crystal Polymorphism Of Protein Gb1 Examined By Solid-State Nmr And X-Ray Diffraction" . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 16627 1 37 no PDB 2RMM . "Solution Structure Of Gb1 A34f Mutant" . . . . . 100.00 56 98.21 98.21 4.14e-29 . . . . 16627 1 38 no PDB 3GB1 . "Structures Of B1 Domain Of Streptococcal Protein G" . . . . . 100.00 56 98.21 98.21 4.28e-29 . . . . 16627 1 39 no PDB 3MP9 . "Structure Of Streptococcal Protein G B1 Domain At Ph 3.0" . . . . . 96.43 64 100.00 100.00 7.39e-29 . . . . 16627 1 40 no PDB 3UI3 . "Structural And Biochemical Characterization Of Hp0315 From Helicobacter Pylori As A Vapd Protein With An Endoribonuclease Activ" . . . . . 98.21 160 100.00 100.00 1.17e-28 . . . . 16627 1 41 no PDB 4Q0C . "3.1 A Resolution Crystal Structure Of The B. Pertussis Bvgs Periplasmic Domain" . . . . . 100.00 584 98.21 98.21 1.62e-27 . . . . 16627 1 42 no EMBL CAA37410 . "Protein G' [Streptococcus sp. 'group G']" . . . . . 80.36 185 97.78 100.00 8.64e-20 . . . . 16627 1 43 no GB AAY41168 . "protein G/SspDnaE fusion protein [Expression vector pJJDuet30]" . . . . . 100.00 201 98.21 100.00 2.83e-29 . . . . 16627 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 16627 1 2 . GLN . 16627 1 3 . TYR . 16627 1 4 . LYS . 16627 1 5 . LEU . 16627 1 6 . ILE . 16627 1 7 . LEU . 16627 1 8 . ASN . 16627 1 9 . GLY . 16627 1 10 . LYS . 16627 1 11 . THR . 16627 1 12 . LEU . 16627 1 13 . LYS . 16627 1 14 . GLY . 16627 1 15 . GLU . 16627 1 16 . THR . 16627 1 17 . THR . 16627 1 18 . THR . 16627 1 19 . GLU . 16627 1 20 . ALA . 16627 1 21 . VAL . 16627 1 22 . ASP . 16627 1 23 . ALA . 16627 1 24 . ALA . 16627 1 25 . THR . 16627 1 26 . ALA . 16627 1 27 . GLU . 16627 1 28 . LYS . 16627 1 29 . VAL . 16627 1 30 . PHE . 16627 1 31 . LYS . 16627 1 32 . GLN . 16627 1 33 . TYR . 16627 1 34 . ALA . 16627 1 35 . ASN . 16627 1 36 . ASP . 16627 1 37 . ASN . 16627 1 38 . GLY . 16627 1 39 . VAL . 16627 1 40 . ASP . 16627 1 41 . GLY . 16627 1 42 . GLU . 16627 1 43 . TRP . 16627 1 44 . THR . 16627 1 45 . TYR . 16627 1 46 . ASP . 16627 1 47 . ASP . 16627 1 48 . ALA . 16627 1 49 . THR . 16627 1 50 . LYS . 16627 1 51 . THR . 16627 1 52 . PHE . 16627 1 53 . THR . 16627 1 54 . VAL . 16627 1 55 . THR . 16627 1 56 . GLU . 16627 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 16627 1 . GLN 2 2 16627 1 . TYR 3 3 16627 1 . LYS 4 4 16627 1 . LEU 5 5 16627 1 . ILE 6 6 16627 1 . LEU 7 7 16627 1 . ASN 8 8 16627 1 . GLY 9 9 16627 1 . LYS 10 10 16627 1 . THR 11 11 16627 1 . LEU 12 12 16627 1 . LYS 13 13 16627 1 . GLY 14 14 16627 1 . GLU 15 15 16627 1 . THR 16 16 16627 1 . THR 17 17 16627 1 . THR 18 18 16627 1 . GLU 19 19 16627 1 . ALA 20 20 16627 1 . VAL 21 21 16627 1 . ASP 22 22 16627 1 . ALA 23 23 16627 1 . ALA 24 24 16627 1 . THR 25 25 16627 1 . ALA 26 26 16627 1 . GLU 27 27 16627 1 . LYS 28 28 16627 1 . VAL 29 29 16627 1 . PHE 30 30 16627 1 . LYS 31 31 16627 1 . GLN 32 32 16627 1 . TYR 33 33 16627 1 . ALA 34 34 16627 1 . ASN 35 35 16627 1 . ASP 36 36 16627 1 . ASN 37 37 16627 1 . GLY 38 38 16627 1 . VAL 39 39 16627 1 . ASP 40 40 16627 1 . GLY 41 41 16627 1 . GLU 42 42 16627 1 . TRP 43 43 16627 1 . THR 44 44 16627 1 . TYR 45 45 16627 1 . ASP 46 46 16627 1 . ASP 47 47 16627 1 . ALA 48 48 16627 1 . THR 49 49 16627 1 . LYS 50 50 16627 1 . THR 51 51 16627 1 . PHE 52 52 16627 1 . THR 53 53 16627 1 . VAL 54 54 16627 1 . THR 55 55 16627 1 . GLU 56 56 16627 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 16627 _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 $entity . 1301 organism . 'Streptococcus sp. (Lancefield Group G)' 'Streptococcus sp. (Lancefield Group G)' . . Eubacteria . Streptococcus '(Lancefield Group G)' . . . . . . . . . . . . . . . . . . . . . 16627 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 16627 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGEV2 . . . . . . 16627 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16627 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'protein GB1-13C,15N' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Protein GB1 (2Q6I)' '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 0.6 . . mM . . . . 16627 1 2 urea 'natural abundance' . . . . . . 7.4 . . M . . . . 16627 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16627 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16627 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16627 _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 2.0 . pH 16627 1 pressure 1 . atm 16627 1 temperature 298 . K 16627 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16627 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16627 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16627 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 16627 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 16627 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16627 2 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 16627 _Software.ID 3 _Software.Name PIPP _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 16627 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 16627 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16627 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Equipped with TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16627 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 800 'Equipped with TCI cryoprobe' . . 16627 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 16627 _Experiment_list.ID 1 _Experiment_list.Details 'For stereo assignments 3D HN(CO)HB and 3D HAHB(CACO)NH experiments were also carried out.' 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 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16627 1 2 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16627 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16627 1 4 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16627 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16627 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16627 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16627 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16627 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16627 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'For stereo assignments 3D HN(CO)HB and 3D HAHB(CACO)NH experiments were also carried out.' _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 '3D CBCA(CO)NH' . . . 16627 1 2 '3D HBHA(CO)NH' . . . 16627 1 3 '3D HNCO' . . . 16627 1 4 '3D HNHB' . . . 16627 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 1 1 MET HA H 1 3.87 0.010 . 1 . . . . 1 MET HA . 16627 1 2 . 1 1 1 1 MET HB2 H 1 1.85 0.010 . 2 . . . . 1 MET HB2 . 16627 1 3 . 1 1 1 1 MET HB3 H 1 1.85 0.010 . 2 . . . . 1 MET HB3 . 16627 1 4 . 1 1 1 1 MET C C 13 181.16 0.040 . 1 . . . . 1 MET C . 16627 1 5 . 1 1 1 1 MET CA C 13 54.81 0.040 . 1 . . . . 1 MET CA . 16627 1 6 . 1 1 1 1 MET CB C 13 32.66 0.040 . 1 . . . . 1 MET CB . 16627 1 7 . 1 1 2 2 GLN H H 1 8.54 0.010 . 1 . . . . 2 GLN H . 16627 1 8 . 1 1 2 2 GLN HA H 1 4.19 0.010 . 1 . . . . 2 GLN HA . 16627 1 9 . 1 1 2 2 GLN HB2 H 1 1.70 0.010 . 1 . . . . 2 GLN HB2 . 16627 1 10 . 1 1 2 2 GLN HB3 H 1 1.77 0.010 . 1 . . . . 2 GLN HB3 . 16627 1 11 . 1 1 2 2 GLN C C 13 174.77 0.040 . 1 . . . . 2 GLN C . 16627 1 12 . 1 1 2 2 GLN CA C 13 55.32 0.040 . 1 . . . . 2 GLN CA . 16627 1 13 . 1 1 2 2 GLN CB C 13 29.71 0.040 . 1 . . . . 2 GLN CB . 16627 1 14 . 1 1 2 2 GLN N N 15 123.37 0.040 . 1 . . . . 2 GLN N . 16627 1 15 . 1 1 3 3 TYR H H 1 8.22 0.010 . 1 . . . . 3 TYR H . 16627 1 16 . 1 1 3 3 TYR HA H 1 4.35 0.010 . 1 . . . . 3 TYR HA . 16627 1 17 . 1 1 3 3 TYR HB2 H 1 2.65 0.010 . 1 . . . . 3 TYR HB2 . 16627 1 18 . 1 1 3 3 TYR HB3 H 1 2.80 0.010 . 1 . . . . 3 TYR HB3 . 16627 1 19 . 1 1 3 3 TYR C C 13 175.19 0.040 . 1 . . . . 3 TYR C . 16627 1 20 . 1 1 3 3 TYR CA C 13 57.52 0.040 . 1 . . . . 3 TYR CA . 16627 1 21 . 1 1 3 3 TYR CB C 13 38.92 0.040 . 1 . . . . 3 TYR CB . 16627 1 22 . 1 1 3 3 TYR N N 15 122.67 0.040 . 1 . . . . 3 TYR N . 16627 1 23 . 1 1 4 4 LYS H H 1 8.18 0.010 . 1 . . . . 4 LYS H . 16627 1 24 . 1 1 4 4 LYS HA H 1 4.07 0.010 . 1 . . . . 4 LYS HA . 16627 1 25 . 1 1 4 4 LYS HB2 H 1 1.46 0.010 . 1 . . . . 4 LYS HB2 . 16627 1 26 . 1 1 4 4 LYS HB3 H 1 1.52 0.010 . 1 . . . . 4 LYS HB3 . 16627 1 27 . 1 1 4 4 LYS C C 13 175.44 0.040 . 1 . . . . 4 LYS C . 16627 1 28 . 1 1 4 4 LYS CA C 13 55.77 0.040 . 1 . . . . 4 LYS CA . 16627 1 29 . 1 1 4 4 LYS CB C 13 33.24 0.040 . 1 . . . . 4 LYS CB . 16627 1 30 . 1 1 4 4 LYS N N 15 123.22 0.040 . 1 . . . . 4 LYS N . 16627 1 31 . 1 1 5 5 LEU H H 1 8.07 0.010 . 1 . . . . 5 LEU H . 16627 1 32 . 1 1 5 5 LEU HA H 1 4.12 0.010 . 1 . . . . 5 LEU HA . 16627 1 33 . 1 1 5 5 LEU HB2 H 1 1.32 0.010 . 2 . . . . 5 LEU HB2 . 16627 1 34 . 1 1 5 5 LEU HB3 H 1 1.32 0.010 . 2 . . . . 5 LEU HB3 . 16627 1 35 . 1 1 5 5 LEU C C 13 176.34 0.040 . 1 . . . . 5 LEU C . 16627 1 36 . 1 1 5 5 LEU CA C 13 54.81 0.040 . 1 . . . . 5 LEU CA . 16627 1 37 . 1 1 5 5 LEU CB C 13 42.43 0.040 . 1 . . . . 5 LEU CB . 16627 1 38 . 1 1 5 5 LEU N N 15 124.20 0.040 . 1 . . . . 5 LEU N . 16627 1 39 . 1 1 6 6 ILE H H 1 8.15 0.010 . 1 . . . . 6 ILE H . 16627 1 40 . 1 1 6 6 ILE HA H 1 3.94 0.010 . 1 . . . . 6 ILE HA . 16627 1 41 . 1 1 6 6 ILE HB H 1 1.59 0.010 . 1 . . . . 6 ILE HB . 16627 1 42 . 1 1 6 6 ILE C C 13 175.67 0.040 . 1 . . . . 6 ILE C . 16627 1 43 . 1 1 6 6 ILE CA C 13 60.52 0.040 . 1 . . . . 6 ILE CA . 16627 1 44 . 1 1 6 6 ILE CB C 13 38.10 0.040 . 1 . . . . 6 ILE CB . 16627 1 45 . 1 1 6 6 ILE N N 15 123.80 0.040 . 1 . . . . 6 ILE N . 16627 1 46 . 1 1 7 7 LEU H H 1 8.21 0.010 . 1 . . . . 7 LEU H . 16627 1 47 . 1 1 7 7 LEU HA H 1 4.19 0.010 . 1 . . . . 7 LEU HA . 16627 1 48 . 1 1 7 7 LEU HB2 H 1 1.40 0.010 . 1 . . . . 7 LEU HB2 . 16627 1 49 . 1 1 7 7 LEU HB3 H 1 1.31 0.010 . 1 . . . . 7 LEU HB3 . 16627 1 50 . 1 1 7 7 LEU C C 13 176.53 0.040 . 1 . . . . 7 LEU C . 16627 1 51 . 1 1 7 7 LEU CA C 13 54.42 0.040 . 1 . . . . 7 LEU CA . 16627 1 52 . 1 1 7 7 LEU CB C 13 42.12 0.040 . 1 . . . . 7 LEU CB . 16627 1 53 . 1 1 7 7 LEU N N 15 127.09 0.040 . 1 . . . . 7 LEU N . 16627 1 54 . 1 1 8 8 ASN H H 1 8.27 0.010 . 1 . . . . 8 ASN H . 16627 1 55 . 1 1 8 8 ASN HA H 1 4.48 0.010 . 1 . . . . 8 ASN HA . 16627 1 56 . 1 1 8 8 ASN HB2 H 1 2.57 0.010 . 1 . . . . 8 ASN HB2 . 16627 1 57 . 1 1 8 8 ASN HB3 H 1 2.62 0.010 . 1 . . . . 8 ASN HB3 . 16627 1 58 . 1 1 8 8 ASN C C 13 175.34 0.040 . 1 . . . . 8 ASN C . 16627 1 59 . 1 1 8 8 ASN CA C 13 53.01 0.040 . 1 . . . . 8 ASN CA . 16627 1 60 . 1 1 8 8 ASN CB C 13 38.87 0.040 . 1 . . . . 8 ASN CB . 16627 1 61 . 1 1 8 8 ASN N N 15 119.63 0.040 . 1 . . . . 8 ASN N . 16627 1 62 . 1 1 9 9 GLY H H 1 8.17 0.010 . 1 . . . . 9 GLY H . 16627 1 63 . 1 1 9 9 GLY HA2 H 1 3.74 0.010 . 2 . . . . 9 GLY HA2 . 16627 1 64 . 1 1 9 9 GLY HA3 H 1 3.69 0.010 . 2 . . . . 9 GLY HA3 . 16627 1 65 . 1 1 9 9 GLY C C 13 173.64 0.040 . 1 . . . . 9 GLY C . 16627 1 66 . 1 1 9 9 GLY CA C 13 45.16 0.040 . 1 . . . . 9 GLY CA . 16627 1 67 . 1 1 9 9 GLY N N 15 108.73 0.040 . 1 . . . . 9 GLY N . 16627 1 68 . 1 1 10 10 LYS H H 1 7.96 0.010 . 1 . . . . 10 LYS H . 16627 1 69 . 1 1 10 10 LYS HA H 1 4.18 0.010 . 1 . . . . 10 LYS HA . 16627 1 70 . 1 1 10 10 LYS HB2 H 1 1.53 0.010 . 1 . . . . 10 LYS HB2 . 16627 1 71 . 1 1 10 10 LYS HB3 H 1 1.61 0.010 . 1 . . . . 10 LYS HB3 . 16627 1 72 . 1 1 10 10 LYS C C 13 176.46 0.040 . 1 . . . . 10 LYS C . 16627 1 73 . 1 1 10 10 LYS CA C 13 56.13 0.040 . 1 . . . . 10 LYS CA . 16627 1 74 . 1 1 10 10 LYS CB C 13 33.19 0.040 . 1 . . . . 10 LYS CB . 16627 1 75 . 1 1 10 10 LYS N N 15 120.41 0.040 . 1 . . . . 10 LYS N . 16627 1 76 . 1 1 11 11 THR H H 1 8.00 0.010 . 1 . . . . 11 THR H . 16627 1 77 . 1 1 11 11 THR HA H 1 4.13 0.010 . 1 . . . . 11 THR HA . 16627 1 78 . 1 1 11 11 THR HB H 1 3.96 0.010 . 1 . . . . 11 THR HB . 16627 1 79 . 1 1 11 11 THR C C 13 174.18 0.040 . 1 . . . . 11 THR C . 16627 1 80 . 1 1 11 11 THR CA C 13 61.49 0.040 . 1 . . . . 11 THR CA . 16627 1 81 . 1 1 11 11 THR CB C 13 69.78 0.040 . 1 . . . . 11 THR CB . 16627 1 82 . 1 1 11 11 THR N N 15 115.24 0.040 . 1 . . . . 11 THR N . 16627 1 83 . 1 1 12 12 LEU H H 1 8.09 0.010 . 1 . . . . 12 LEU H . 16627 1 84 . 1 1 12 12 LEU HA H 1 4.16 0.010 . 1 . . . . 12 LEU HA . 16627 1 85 . 1 1 12 12 LEU HB2 H 1 1.39 0.010 . 2 . . . . 12 LEU HB2 . 16627 1 86 . 1 1 12 12 LEU HB3 H 1 1.39 0.010 . 2 . . . . 12 LEU HB3 . 16627 1 87 . 1 1 12 12 LEU C C 13 176.90 0.040 . 1 . . . . 12 LEU C . 16627 1 88 . 1 1 12 12 LEU CA C 13 54.81 0.040 . 1 . . . . 12 LEU CA . 16627 1 89 . 1 1 12 12 LEU CB C 13 42.09 0.040 . 1 . . . . 12 LEU CB . 16627 1 90 . 1 1 12 12 LEU N N 15 124.82 0.040 . 1 . . . . 12 LEU N . 16627 1 91 . 1 1 13 13 LYS H H 1 8.19 0.010 . 1 . . . . 13 LYS H . 16627 1 92 . 1 1 13 13 LYS HA H 1 4.07 0.010 . 1 . . . . 13 LYS HA . 16627 1 93 . 1 1 13 13 LYS HB2 H 1 1.53 0.010 . 1 . . . . 13 LYS HB2 . 16627 1 94 . 1 1 13 13 LYS HB3 H 1 1.60 0.010 . 1 . . . . 13 LYS HB3 . 16627 1 95 . 1 1 13 13 LYS C C 13 176.74 0.040 . 1 . . . . 13 LYS C . 16627 1 96 . 1 1 13 13 LYS CA C 13 56.30 0.040 . 1 . . . . 13 LYS CA . 16627 1 97 . 1 1 13 13 LYS CB C 13 32.87 0.040 . 1 . . . . 13 LYS CB . 16627 1 98 . 1 1 13 13 LYS N N 15 122.31 0.040 . 1 . . . . 13 LYS N . 16627 1 99 . 1 1 14 14 GLY H H 1 8.19 0.010 . 1 . . . . 14 GLY H . 16627 1 100 . 1 1 14 14 GLY HA2 H 1 3.75 0.010 . 2 . . . . 14 GLY HA2 . 16627 1 101 . 1 1 14 14 GLY HA3 H 1 3.75 0.010 . 2 . . . . 14 GLY HA3 . 16627 1 102 . 1 1 14 14 GLY C C 13 177.26 0.040 . 1 . . . . 14 GLY C . 16627 1 103 . 1 1 14 14 GLY CA C 13 45.06 0.040 . 1 . . . . 14 GLY CA . 16627 1 104 . 1 1 14 14 GLY N N 15 109.87 0.040 . 1 . . . . 14 GLY N . 16627 1 105 . 1 1 15 15 GLU H H 1 8.00 0.010 . 1 . . . . 15 GLU H . 16627 1 106 . 1 1 15 15 GLU HA H 1 4.26 0.010 . 1 . . . . 15 GLU HA . 16627 1 107 . 1 1 15 15 GLU HB2 H 1 1.78 0.010 . 1 . . . . 15 GLU HB2 . 16627 1 108 . 1 1 15 15 GLU HB3 H 1 1.91 0.010 . 1 . . . . 15 GLU HB3 . 16627 1 109 . 1 1 15 15 GLU C C 13 175.99 0.040 . 1 . . . . 15 GLU C . 16627 1 110 . 1 1 15 15 GLU CA C 13 55.40 0.040 . 1 . . . . 15 GLU CA . 16627 1 111 . 1 1 15 15 GLU CB C 13 28.95 0.040 . 1 . . . . 15 GLU CB . 16627 1 112 . 1 1 15 15 GLU N N 15 119.37 0.040 . 1 . . . . 15 GLU N . 16627 1 113 . 1 1 16 16 THR H H 1 8.09 0.010 . 1 . . . . 16 THR H . 16627 1 114 . 1 1 16 16 THR HA H 1 4.24 0.010 . 1 . . . . 16 THR HA . 16627 1 115 . 1 1 16 16 THR HB H 1 4.04 0.010 . 1 . . . . 16 THR HB . 16627 1 116 . 1 1 16 16 THR C C 13 174.49 0.040 . 1 . . . . 16 THR C . 16627 1 117 . 1 1 16 16 THR CA C 13 61.48 0.040 . 1 . . . . 16 THR CA . 16627 1 118 . 1 1 16 16 THR CB C 13 69.80 0.040 . 1 . . . . 16 THR CB . 16627 1 119 . 1 1 16 16 THR N N 15 114.96 0.040 . 1 . . . . 16 THR N . 16627 1 120 . 1 1 17 17 THR H H 1 8.05 0.010 . 1 . . . . 17 THR H . 16627 1 121 . 1 1 17 17 THR HA H 1 4.24 0.010 . 1 . . . . 17 THR HA . 16627 1 122 . 1 1 17 17 THR HB H 1 4.05 0.010 . 1 . . . . 17 THR HB . 16627 1 123 . 1 1 17 17 THR C C 13 174.46 0.040 . 1 . . . . 17 THR C . 16627 1 124 . 1 1 17 17 THR CA C 13 61.48 0.040 . 1 . . . . 17 THR CA . 16627 1 125 . 1 1 17 17 THR CB C 13 69.77 0.040 . 1 . . . . 17 THR CB . 16627 1 126 . 1 1 17 17 THR N N 15 115.81 0.040 . 1 . . . . 17 THR N . 16627 1 127 . 1 1 18 18 THR H H 1 7.97 0.010 . 1 . . . . 18 THR H . 16627 1 128 . 1 1 18 18 THR HA H 1 4.13 0.010 . 1 . . . . 18 THR HA . 16627 1 129 . 1 1 18 18 THR HB H 1 4.00 0.010 . 1 . . . . 18 THR HB . 16627 1 130 . 1 1 18 18 THR C C 13 174.21 0.040 . 1 . . . . 18 THR C . 16627 1 131 . 1 1 18 18 THR CA C 13 61.73 0.040 . 1 . . . . 18 THR CA . 16627 1 132 . 1 1 18 18 THR CB C 13 69.53 0.040 . 1 . . . . 18 THR CB . 16627 1 133 . 1 1 18 18 THR N N 15 115.71 0.040 . 1 . . . . 18 THR N . 16627 1 134 . 1 1 19 19 GLU H H 1 8.08 0.010 . 1 . . . . 19 GLU H . 16627 1 135 . 1 1 19 19 GLU HA H 1 4.14 0.010 . 1 . . . . 19 GLU HA . 16627 1 136 . 1 1 19 19 GLU HB2 H 1 1.75 0.010 . 1 . . . . 19 GLU HB2 . 16627 1 137 . 1 1 19 19 GLU HB3 H 1 1.87 0.010 . 1 . . . . 19 GLU HB3 . 16627 1 138 . 1 1 19 19 GLU C C 13 175.36 0.040 . 1 . . . . 19 GLU C . 16627 1 139 . 1 1 19 19 GLU CA C 13 55.47 0.040 . 1 . . . . 19 GLU CA . 16627 1 140 . 1 1 19 19 GLU CB C 13 28.79 0.040 . 1 . . . . 19 GLU CB . 16627 1 141 . 1 1 19 19 GLU N N 15 122.19 0.040 . 1 . . . . 19 GLU N . 16627 1 142 . 1 1 20 20 ALA H H 1 8.10 0.010 . 1 . . . . 20 ALA H . 16627 1 143 . 1 1 20 20 ALA HA H 1 4.10 0.010 . 1 . . . . 20 ALA HA . 16627 1 144 . 1 1 20 20 ALA HB1 H 1 1.15 0.010 . 1 . . . . 20 ALA HB . 16627 1 145 . 1 1 20 20 ALA HB2 H 1 1.15 0.010 . 1 . . . . 20 ALA HB . 16627 1 146 . 1 1 20 20 ALA HB3 H 1 1.15 0.010 . 1 . . . . 20 ALA HB . 16627 1 147 . 1 1 20 20 ALA C C 13 177.44 0.040 . 1 . . . . 20 ALA C . 16627 1 148 . 1 1 20 20 ALA CA C 13 52.25 0.040 . 1 . . . . 20 ALA CA . 16627 1 149 . 1 1 20 20 ALA CB C 13 19.00 0.040 . 1 . . . . 20 ALA CB . 16627 1 150 . 1 1 20 20 ALA N N 15 125.30 0.040 . 1 . . . . 20 ALA N . 16627 1 151 . 1 1 21 21 VAL H H 1 7.87 0.010 . 1 . . . . 21 VAL H . 16627 1 152 . 1 1 21 21 VAL HA H 1 3.83 0.010 . 1 . . . . 21 VAL HA . 16627 1 153 . 1 1 21 21 VAL HB H 1 1.82 0.010 . 1 . . . . 21 VAL HB . 16627 1 154 . 1 1 21 21 VAL C C 13 175.78 0.040 . 1 . . . . 21 VAL C . 16627 1 155 . 1 1 21 21 VAL CA C 13 62.31 0.040 . 1 . . . . 21 VAL CA . 16627 1 156 . 1 1 21 21 VAL CB C 13 32.61 0.040 . 1 . . . . 21 VAL CB . 16627 1 157 . 1 1 21 21 VAL N N 15 118.85 0.040 . 1 . . . . 21 VAL N . 16627 1 158 . 1 1 22 22 ASP H H 1 8.26 0.010 . 1 . . . . 22 ASP H . 16627 1 159 . 1 1 22 22 ASP HA H 1 4.49 0.010 . 1 . . . . 22 ASP HA . 16627 1 160 . 1 1 22 22 ASP HB2 H 1 2.62 0.010 . 1 . . . . 22 ASP HB2 . 16627 1 161 . 1 1 22 22 ASP HB3 H 1 2.75 0.010 . 1 . . . . 22 ASP HB3 . 16627 1 162 . 1 1 22 22 ASP C C 13 174.51 0.040 . 1 . . . . 22 ASP C . 16627 1 163 . 1 1 22 22 ASP CA C 13 52.58 0.040 . 1 . . . . 22 ASP CA . 16627 1 164 . 1 1 22 22 ASP CB C 13 37.70 0.040 . 1 . . . . 22 ASP CB . 16627 1 165 . 1 1 22 22 ASP N N 15 121.81 0.040 . 1 . . . . 22 ASP N . 16627 1 166 . 1 1 23 23 ALA H H 1 8.00 0.010 . 1 . . . . 23 ALA H . 16627 1 167 . 1 1 23 23 ALA HA H 1 4.05 0.010 . 1 . . . . 23 ALA HA . 16627 1 168 . 1 1 23 23 ALA HB1 H 1 1.17 0.010 . 1 . . . . 23 ALA HB . 16627 1 169 . 1 1 23 23 ALA HB2 H 1 1.17 0.010 . 1 . . . . 23 ALA HB . 16627 1 170 . 1 1 23 23 ALA HB3 H 1 1.17 0.010 . 1 . . . . 23 ALA HB . 16627 1 171 . 1 1 23 23 ALA C C 13 177.24 0.040 . 1 . . . . 23 ALA C . 16627 1 172 . 1 1 23 23 ALA CA C 13 52.60 0.040 . 1 . . . . 23 ALA CA . 16627 1 173 . 1 1 23 23 ALA CB C 13 19.07 0.040 . 1 . . . . 23 ALA CB . 16627 1 174 . 1 1 23 23 ALA N N 15 124.45 0.040 . 1 . . . . 23 ALA N . 16627 1 175 . 1 1 24 24 ALA H H 1 7.96 0.010 . 1 . . . . 24 ALA H . 16627 1 176 . 1 1 24 24 ALA HA H 1 4.11 0.010 . 1 . . . . 24 ALA HA . 16627 1 177 . 1 1 24 24 ALA HB1 H 1 1.19 0.010 . 1 . . . . 24 ALA HB . 16627 1 178 . 1 1 24 24 ALA HB2 H 1 1.19 0.010 . 1 . . . . 24 ALA HB . 16627 1 179 . 1 1 24 24 ALA HB3 H 1 1.19 0.010 . 1 . . . . 24 ALA HB . 16627 1 180 . 1 1 24 24 ALA C C 13 177.84 0.040 . 1 . . . . 24 ALA C . 16627 1 181 . 1 1 24 24 ALA CA C 13 52.63 0.040 . 1 . . . . 24 ALA CA . 16627 1 182 . 1 1 24 24 ALA CB C 13 18.75 0.040 . 1 . . . . 24 ALA CB . 16627 1 183 . 1 1 24 24 ALA N N 15 122.18 0.040 . 1 . . . . 24 ALA N . 16627 1 184 . 1 1 25 25 THR H H 1 7.71 0.010 . 1 . . . . 25 THR H . 16627 1 185 . 1 1 25 25 THR HA H 1 4.07 0.010 . 1 . . . . 25 THR HA . 16627 1 186 . 1 1 25 25 THR HB H 1 4.00 0.010 . 1 . . . . 25 THR HB . 16627 1 187 . 1 1 25 25 THR C C 13 174.13 0.040 . 1 . . . . 25 THR C . 16627 1 188 . 1 1 25 25 THR CA C 13 61.49 0.040 . 1 . . . . 25 THR CA . 16627 1 189 . 1 1 25 25 THR CB C 13 69.55 0.040 . 1 . . . . 25 THR CB . 16627 1 190 . 1 1 25 25 THR N N 15 111.82 0.040 . 1 . . . . 25 THR N . 16627 1 191 . 1 1 26 26 ALA H H 1 7.92 0.010 . 1 . . . . 26 ALA H . 16627 1 192 . 1 1 26 26 ALA HA H 1 4.10 0.010 . 1 . . . . 26 ALA HA . 16627 1 193 . 1 1 26 26 ALA HB1 H 1 1.17 0.010 . 1 . . . . 26 ALA HB . 16627 1 194 . 1 1 26 26 ALA HB2 H 1 1.17 0.010 . 1 . . . . 26 ALA HB . 16627 1 195 . 1 1 26 26 ALA HB3 H 1 1.17 0.010 . 1 . . . . 26 ALA HB . 16627 1 196 . 1 1 26 26 ALA C C 13 173.65 0.040 . 1 . . . . 26 ALA C . 16627 1 197 . 1 1 26 26 ALA CA C 13 52.27 0.040 . 1 . . . . 26 ALA CA . 16627 1 198 . 1 1 26 26 ALA CB C 13 19.07 0.040 . 1 . . . . 26 ALA CB . 16627 1 199 . 1 1 26 26 ALA N N 15 125.51 0.040 . 1 . . . . 26 ALA N . 16627 1 200 . 1 1 27 27 GLU H H 1 8.00 0.010 . 1 . . . . 27 GLU H . 16627 1 201 . 1 1 27 27 GLU HA H 1 4.09 0.010 . 1 . . . . 27 GLU HA . 16627 1 202 . 1 1 27 27 GLU HB2 H 1 1.75 0.010 . 1 . . . . 27 GLU HB2 . 16627 1 203 . 1 1 27 27 GLU HB3 H 1 1.84 0.010 . 1 . . . . 27 GLU HB3 . 16627 1 204 . 1 1 27 27 GLU C C 13 175.64 0.040 . 1 . . . . 27 GLU C . 16627 1 205 . 1 1 27 27 GLU CA C 13 55.60 0.040 . 1 . . . . 27 GLU CA . 16627 1 206 . 1 1 27 27 GLU CB C 13 28.76 0.040 . 1 . . . . 27 GLU CB . 16627 1 207 . 1 1 27 27 GLU N N 15 119.26 0.040 . 1 . . . . 27 GLU N . 16627 1 208 . 1 1 28 28 LYS H H 1 8.11 0.010 . 1 . . . . 28 LYS H . 16627 1 209 . 1 1 28 28 LYS HA H 1 4.05 0.010 . 1 . . . . 28 LYS HA . 16627 1 210 . 1 1 28 28 LYS HB2 H 1 1.46 0.010 . 2 . . . . 28 LYS HB2 . 16627 1 211 . 1 1 28 28 LYS HB3 H 1 1.46 0.010 . 2 . . . . 28 LYS HB3 . 16627 1 212 . 1 1 28 28 LYS C C 13 175.81 0.040 . 1 . . . . 28 LYS C . 16627 1 213 . 1 1 28 28 LYS CA C 13 56.14 0.040 . 1 . . . . 28 LYS CA . 16627 1 214 . 1 1 28 28 LYS CB C 13 32.91 0.040 . 1 . . . . 28 LYS CB . 16627 1 215 . 1 1 28 28 LYS N N 15 122.78 0.040 . 1 . . . . 28 LYS N . 16627 1 216 . 1 1 29 29 VAL H H 1 7.87 0.010 . 1 . . . . 29 VAL H . 16627 1 217 . 1 1 29 29 VAL HA H 1 3.86 0.010 . 1 . . . . 29 VAL HA . 16627 1 218 . 1 1 29 29 VAL HB H 1 1.73 0.010 . 1 . . . . 29 VAL HB . 16627 1 219 . 1 1 29 29 VAL C C 13 175.38 0.040 . 1 . . . . 29 VAL C . 16627 1 220 . 1 1 29 29 VAL CA C 13 61.83 0.040 . 1 . . . . 29 VAL CA . 16627 1 221 . 1 1 29 29 VAL CB C 13 32.80 0.040 . 1 . . . . 29 VAL CB . 16627 1 222 . 1 1 29 29 VAL N N 15 121.04 0.040 . 1 . . . . 29 VAL N . 16627 1 223 . 1 1 30 30 PHE H H 1 8.19 0.010 . 1 . . . . 30 PHE H . 16627 1 224 . 1 1 30 30 PHE HA H 1 4.41 0.010 . 1 . . . . 30 PHE HA . 16627 1 225 . 1 1 30 30 PHE HB2 H 1 2.73 0.010 . 1 . . . . 30 PHE HB2 . 16627 1 226 . 1 1 30 30 PHE HB3 H 1 2.85 0.010 . 1 . . . . 30 PHE HB3 . 16627 1 227 . 1 1 30 30 PHE C C 13 175.16 0.040 . 1 . . . . 30 PHE C . 16627 1 228 . 1 1 30 30 PHE CA C 13 57.21 0.040 . 1 . . . . 30 PHE CA . 16627 1 229 . 1 1 30 30 PHE CB C 13 39.49 0.040 . 1 . . . . 30 PHE CB . 16627 1 230 . 1 1 30 30 PHE N N 15 124.68 0.040 . 1 . . . . 30 PHE N . 16627 1 231 . 1 1 31 31 LYS H H 1 8.09 0.010 . 1 . . . . 31 LYS H . 16627 1 232 . 1 1 31 31 LYS HA H 1 4.00 0.010 . 1 . . . . 31 LYS HA . 16627 1 233 . 1 1 31 31 LYS HB2 H 1 1.40 0.010 . 2 . . . . 31 LYS HB2 . 16627 1 234 . 1 1 31 31 LYS HB3 H 1 1.40 0.010 . 2 . . . . 31 LYS HB3 . 16627 1 235 . 1 1 31 31 LYS C C 13 175.45 0.040 . 1 . . . . 31 LYS C . 16627 1 236 . 1 1 31 31 LYS CA C 13 55.76 0.040 . 1 . . . . 31 LYS CA . 16627 1 237 . 1 1 31 31 LYS CB C 13 33.18 0.040 . 1 . . . . 31 LYS CB . 16627 1 238 . 1 1 31 31 LYS N N 15 123.71 0.040 . 1 . . . . 31 LYS N . 16627 1 239 . 1 1 32 32 GLN H H 1 8.09 0.010 . 1 . . . . 32 GLN H . 16627 1 240 . 1 1 32 32 GLN HA H 1 3.99 0.010 . 1 . . . . 32 GLN HA . 16627 1 241 . 1 1 32 32 GLN HB2 H 1 1.65 0.010 . 1 . . . . 32 GLN HB2 . 16627 1 242 . 1 1 32 32 GLN HB3 H 1 1.72 0.010 . 1 . . . . 32 GLN HB3 . 16627 1 243 . 1 1 32 32 GLN C C 13 175.25 0.040 . 1 . . . . 32 GLN C . 16627 1 244 . 1 1 32 32 GLN CA C 13 55.65 0.040 . 1 . . . . 32 GLN CA . 16627 1 245 . 1 1 32 32 GLN CB C 13 29.48 0.040 . 1 . . . . 32 GLN CB . 16627 1 246 . 1 1 32 32 GLN N N 15 121.56 0.040 . 1 . . . . 32 GLN N . 16627 1 247 . 1 1 33 33 TYR H H 1 8.04 0.010 . 1 . . . . 33 TYR H . 16627 1 248 . 1 1 33 33 TYR HA H 1 4.34 0.010 . 1 . . . . 33 TYR HA . 16627 1 249 . 1 1 33 33 TYR HB2 H 1 2.65 0.010 . 1 . . . . 33 TYR HB2 . 16627 1 250 . 1 1 33 33 TYR HB3 H 1 2.85 0.010 . 1 . . . . 33 TYR HB3 . 16627 1 251 . 1 1 33 33 TYR C C 13 175.22 0.040 . 1 . . . . 33 TYR C . 16627 1 252 . 1 1 33 33 TYR CA C 13 57.44 0.040 . 1 . . . . 33 TYR CA . 16627 1 253 . 1 1 33 33 TYR CB C 13 38.68 0.040 . 1 . . . . 33 TYR CB . 16627 1 254 . 1 1 33 33 TYR N N 15 121.19 0.040 . 1 . . . . 33 TYR N . 16627 1 255 . 1 1 34 34 ALA H H 1 8.05 0.010 . 1 . . . . 34 ALA H . 16627 1 256 . 1 1 34 34 ALA HA H 1 4.07 0.010 . 1 . . . . 34 ALA HA . 16627 1 257 . 1 1 34 34 ALA HB1 H 1 1.11 0.010 . 1 . . . . 34 ALA HB . 16627 1 258 . 1 1 34 34 ALA HB2 H 1 1.11 0.010 . 1 . . . . 34 ALA HB . 16627 1 259 . 1 1 34 34 ALA HB3 H 1 1.11 0.010 . 1 . . . . 34 ALA HB . 16627 1 260 . 1 1 34 34 ALA C C 13 176.79 0.040 . 1 . . . . 34 ALA C . 16627 1 261 . 1 1 34 34 ALA CA C 13 52.18 0.040 . 1 . . . . 34 ALA CA . 16627 1 262 . 1 1 34 34 ALA CB C 13 19.14 0.040 . 1 . . . . 34 ALA CB . 16627 1 263 . 1 1 34 34 ALA N N 15 124.82 0.040 . 1 . . . . 34 ALA N . 16627 1 264 . 1 1 35 35 ASN H H 1 8.11 0.010 . 1 . . . . 35 ASN H . 16627 1 265 . 1 1 35 35 ASN HA H 1 4.45 0.010 . 1 . . . . 35 ASN HA . 16627 1 266 . 1 1 35 35 ASN HB2 H 1 2.53 0.010 . 1 . . . . 35 ASN HB2 . 16627 1 267 . 1 1 35 35 ASN HB3 H 1 2.61 0.010 . 1 . . . . 35 ASN HB3 . 16627 1 268 . 1 1 35 35 ASN C C 13 174.80 0.040 . 1 . . . . 35 ASN C . 16627 1 269 . 1 1 35 35 ASN CA C 13 52.94 0.040 . 1 . . . . 35 ASN CA . 16627 1 270 . 1 1 35 35 ASN CB C 13 38.56 0.040 . 1 . . . . 35 ASN CB . 16627 1 271 . 1 1 35 35 ASN N N 15 117.40 0.040 . 1 . . . . 35 ASN N . 16627 1 272 . 1 1 36 36 ASP H H 1 8.20 0.010 . 1 . . . . 36 ASP H . 16627 1 273 . 1 1 36 36 ASP HA H 1 4.53 0.010 . 1 . . . . 36 ASP HA . 16627 1 274 . 1 1 36 36 ASP HB2 H 1 2.62 0.010 . 1 . . . . 36 ASP HB2 . 16627 1 275 . 1 1 36 36 ASP HB3 H 1 2.71 0.010 . 1 . . . . 36 ASP HB3 . 16627 1 276 . 1 1 36 36 ASP C C 13 174.63 0.040 . 1 . . . . 36 ASP C . 16627 1 277 . 1 1 36 36 ASP CA C 13 52.63 0.040 . 1 . . . . 36 ASP CA . 16627 1 278 . 1 1 36 36 ASP CB C 13 37.74 0.040 . 1 . . . . 36 ASP CB . 16627 1 279 . 1 1 36 36 ASP N N 15 119.11 0.040 . 1 . . . . 36 ASP N . 16627 1 280 . 1 1 37 37 ASN H H 1 8.18 0.010 . 1 . . . . 37 ASN H . 16627 1 281 . 1 1 37 37 ASN HA H 1 4.48 0.010 . 1 . . . . 37 ASN HA . 16627 1 282 . 1 1 37 37 ASN HB2 H 1 2.55 0.010 . 1 . . . . 37 ASN HB2 . 16627 1 283 . 1 1 37 37 ASN HB3 H 1 2.61 0.010 . 1 . . . . 37 ASN HB3 . 16627 1 284 . 1 1 37 37 ASN C C 13 175.33 0.040 . 1 . . . . 37 ASN C . 16627 1 285 . 1 1 37 37 ASN CA C 13 53.20 0.040 . 1 . . . . 37 ASN CA . 16627 1 286 . 1 1 37 37 ASN CB C 13 38.59 0.040 . 1 . . . . 37 ASN CB . 16627 1 287 . 1 1 37 37 ASN N N 15 118.65 0.040 . 1 . . . . 37 ASN N . 16627 1 288 . 1 1 38 38 GLY H H 1 8.03 0.010 . 1 . . . . 38 GLY H . 16627 1 289 . 1 1 38 38 GLY HA2 H 1 3.70 0.010 . 2 . . . . 38 GLY HA2 . 16627 1 290 . 1 1 38 38 GLY HA3 H 1 3.70 0.010 . 2 . . . . 38 GLY HA3 . 16627 1 291 . 1 1 38 38 GLY C C 13 173.89 0.040 . 1 . . . . 38 GLY C . 16627 1 292 . 1 1 38 38 GLY CA C 13 45.17 0.040 . 1 . . . . 38 GLY CA . 16627 1 293 . 1 1 38 38 GLY N N 15 108.51 0.040 . 1 . . . . 38 GLY N . 16627 1 294 . 1 1 39 39 VAL H H 1 7.67 0.010 . 1 . . . . 39 VAL H . 16627 1 295 . 1 1 39 39 VAL HA H 1 3.87 0.010 . 1 . . . . 39 VAL HA . 16627 1 296 . 1 1 39 39 VAL HB H 1 1.84 0.010 . 1 . . . . 39 VAL HB . 16627 1 297 . 1 1 39 39 VAL C C 13 175.85 0.040 . 1 . . . . 39 VAL C . 16627 1 298 . 1 1 39 39 VAL CA C 13 62.27 0.040 . 1 . . . . 39 VAL CA . 16627 1 299 . 1 1 39 39 VAL CB C 13 32.37 0.040 . 1 . . . . 39 VAL CB . 16627 1 300 . 1 1 39 39 VAL N N 15 118.47 0.040 . 1 . . . . 39 VAL N . 16627 1 301 . 1 1 40 40 ASP H H 1 8.32 0.010 . 1 . . . . 40 ASP H . 16627 1 302 . 1 1 40 40 ASP HA H 1 4.50 0.010 . 1 . . . . 40 ASP HA . 16627 1 303 . 1 1 40 40 ASP HB2 H 1 2.61 0.010 . 1 . . . . 40 ASP HB2 . 16627 1 304 . 1 1 40 40 ASP HB3 H 1 2.74 0.010 . 1 . . . . 40 ASP HB3 . 16627 1 305 . 1 1 40 40 ASP C C 13 175.10 0.040 . 1 . . . . 40 ASP C . 16627 1 306 . 1 1 40 40 ASP CA C 13 52.79 0.040 . 1 . . . . 40 ASP CA . 16627 1 307 . 1 1 40 40 ASP CB C 13 37.94 0.040 . 1 . . . . 40 ASP CB . 16627 1 308 . 1 1 40 40 ASP N N 15 121.56 0.040 . 1 . . . . 40 ASP N . 16627 1 309 . 1 1 41 41 GLY H H 1 7.96 0.010 . 1 . . . . 41 GLY H . 16627 1 310 . 1 1 41 41 GLY HA2 H 1 3.65 0.010 . 2 . . . . 41 GLY HA2 . 16627 1 311 . 1 1 41 41 GLY HA3 H 1 3.60 0.010 . 2 . . . . 41 GLY HA3 . 16627 1 312 . 1 1 41 41 GLY C C 13 173.54 0.040 . 1 . . . . 41 GLY C . 16627 1 313 . 1 1 41 41 GLY CA C 13 45.15 0.040 . 1 . . . . 41 GLY CA . 16627 1 314 . 1 1 41 41 GLY N N 15 108.68 0.040 . 1 . . . . 41 GLY N . 16627 1 315 . 1 1 42 42 GLU H H 1 7.80 0.010 . 1 . . . . 42 GLU H . 16627 1 316 . 1 1 42 42 GLU HA H 1 4.07 0.010 . 1 . . . . 42 GLU HA . 16627 1 317 . 1 1 42 42 GLU HB2 H 1 1.65 0.010 . 1 . . . . 42 GLU HB2 . 16627 1 318 . 1 1 42 42 GLU HB3 H 1 1.70 0.010 . 1 . . . . 42 GLU HB3 . 16627 1 319 . 1 1 42 42 GLU C C 13 175.32 0.040 . 1 . . . . 42 GLU C . 16627 1 320 . 1 1 42 42 GLU CA C 13 55.68 0.040 . 1 . . . . 42 GLU CA . 16627 1 321 . 1 1 42 42 GLU CB C 13 28.63 0.040 . 1 . . . . 42 GLU CB . 16627 1 322 . 1 1 42 42 GLU N N 15 119.26 0.040 . 1 . . . . 42 GLU N . 16627 1 323 . 1 1 43 43 TRP H H 1 7.94 0.010 . 1 . . . . 43 TRP H . 16627 1 324 . 1 1 43 43 TRP HA H 1 4.51 0.010 . 1 . . . . 43 TRP HA . 16627 1 325 . 1 1 43 43 TRP HB2 H 1 2.93 0.010 . 1 . . . . 43 TRP HB2 . 16627 1 326 . 1 1 43 43 TRP HB3 H 1 3.01 0.010 . 1 . . . . 43 TRP HB3 . 16627 1 327 . 1 1 43 43 TRP C C 13 175.90 0.040 . 1 . . . . 43 TRP C . 16627 1 328 . 1 1 43 43 TRP CA C 13 56.92 0.040 . 1 . . . . 43 TRP CA . 16627 1 329 . 1 1 43 43 TRP CB C 13 29.61 0.040 . 1 . . . . 43 TRP CB . 16627 1 330 . 1 1 43 43 TRP N N 15 121.53 0.040 . 1 . . . . 43 TRP N . 16627 1 331 . 1 1 44 44 THR H H 1 7.74 0.010 . 1 . . . . 44 THR H . 16627 1 332 . 1 1 44 44 THR HA H 1 4.05 0.010 . 1 . . . . 44 THR HA . 16627 1 333 . 1 1 44 44 THR HB H 1 3.84 0.010 . 1 . . . . 44 THR HB . 16627 1 334 . 1 1 44 44 THR C C 13 173.65 0.040 . 1 . . . . 44 THR C . 16627 1 335 . 1 1 44 44 THR CA C 13 61.41 0.040 . 1 . . . . 44 THR CA . 16627 1 336 . 1 1 44 44 THR CB C 13 69.86 0.040 . 1 . . . . 44 THR CB . 16627 1 337 . 1 1 44 44 THR N N 15 115.31 0.040 . 1 . . . . 44 THR N . 16627 1 338 . 1 1 45 45 TYR H H 1 7.85 0.010 . 1 . . . . 45 TYR H . 16627 1 339 . 1 1 45 45 TYR HA H 1 4.23 0.010 . 1 . . . . 45 TYR HA . 16627 1 340 . 1 1 45 45 TYR HB2 H 1 2.64 0.010 . 1 . . . . 45 TYR HB2 . 16627 1 341 . 1 1 45 45 TYR HB3 H 1 2.76 0.010 . 1 . . . . 45 TYR HB3 . 16627 1 342 . 1 1 45 45 TYR C C 13 175.20 0.040 . 1 . . . . 45 TYR C . 16627 1 343 . 1 1 45 45 TYR CA C 13 57.87 0.040 . 1 . . . . 45 TYR CA . 16627 1 344 . 1 1 45 45 TYR CB C 13 38.53 0.040 . 1 . . . . 45 TYR CB . 16627 1 345 . 1 1 45 45 TYR N N 15 121.94 0.040 . 1 . . . . 45 TYR N . 16627 1 346 . 1 1 46 46 ASP H H 1 8.14 0.010 . 1 . . . . 46 ASP H . 16627 1 347 . 1 1 46 46 ASP HA H 1 4.44 0.010 . 1 . . . . 46 ASP HA . 16627 1 348 . 1 1 46 46 ASP HB2 H 1 2.54 0.010 . 1 . . . . 46 ASP HB2 . 16627 1 349 . 1 1 46 46 ASP HB3 H 1 2.70 0.010 . 1 . . . . 46 ASP HB3 . 16627 1 350 . 1 1 46 46 ASP C C 13 174.41 0.040 . 1 . . . . 46 ASP C . 16627 1 351 . 1 1 46 46 ASP CA C 13 52.58 0.040 . 1 . . . . 46 ASP CA . 16627 1 352 . 1 1 46 46 ASP CB C 13 37.83 0.040 . 1 . . . . 46 ASP CB . 16627 1 353 . 1 1 46 46 ASP N N 15 120.35 0.040 . 1 . . . . 46 ASP N . 16627 1 354 . 1 1 47 47 ASP H H 1 8.10 0.010 . 1 . . . . 47 ASP H . 16627 1 355 . 1 1 47 47 ASP HA H 1 4.42 0.010 . 1 . . . . 47 ASP HA . 16627 1 356 . 1 1 47 47 ASP HB2 H 1 2.59 0.010 . 1 . . . . 47 ASP HB2 . 16627 1 357 . 1 1 47 47 ASP HB3 H 1 2.67 0.010 . 1 . . . . 47 ASP HB3 . 16627 1 358 . 1 1 47 47 ASP C C 13 174.52 0.040 . 1 . . . . 47 ASP C . 16627 1 359 . 1 1 47 47 ASP CA C 13 52.78 0.040 . 1 . . . . 47 ASP CA . 16627 1 360 . 1 1 47 47 ASP CB C 13 37.73 0.040 . 1 . . . . 47 ASP CB . 16627 1 361 . 1 1 47 47 ASP N N 15 119.78 0.040 . 1 . . . . 47 ASP N . 16627 1 362 . 1 1 48 48 ALA H H 1 7.87 0.010 . 1 . . . . 48 ALA H . 16627 1 363 . 1 1 48 48 ALA HA H 1 4.12 0.010 . 1 . . . . 48 ALA HA . 16627 1 364 . 1 1 48 48 ALA HB1 H 1 1.18 0.010 . 1 . . . . 48 ALA HB . 16627 1 365 . 1 1 48 48 ALA HB2 H 1 1.18 0.010 . 1 . . . . 48 ALA HB . 16627 1 366 . 1 1 48 48 ALA HB3 H 1 1.18 0.010 . 1 . . . . 48 ALA HB . 16627 1 367 . 1 1 48 48 ALA C C 13 177.53 0.040 . 1 . . . . 48 ALA C . 16627 1 368 . 1 1 48 48 ALA CA C 13 52.64 0.040 . 1 . . . . 48 ALA CA . 16627 1 369 . 1 1 48 48 ALA CB C 13 19.05 0.040 . 1 . . . . 48 ALA CB . 16627 1 370 . 1 1 48 48 ALA N N 15 123.40 0.040 . 1 . . . . 48 ALA N . 16627 1 371 . 1 1 49 49 THR H H 1 7.73 0.010 . 1 . . . . 49 THR H . 16627 1 372 . 1 1 49 49 THR HA H 1 4.07 0.010 . 1 . . . . 49 THR HA . 16627 1 373 . 1 1 49 49 THR HB H 1 3.98 0.010 . 1 . . . . 49 THR HB . 16627 1 374 . 1 1 49 49 THR C C 13 174.23 0.040 . 1 . . . . 49 THR C . 16627 1 375 . 1 1 49 49 THR CA C 13 61.57 0.040 . 1 . . . . 49 THR CA . 16627 1 376 . 1 1 49 49 THR CB C 13 69.48 0.040 . 1 . . . . 49 THR CB . 16627 1 377 . 1 1 49 49 THR N N 15 112.36 0.040 . 1 . . . . 49 THR N . 16627 1 378 . 1 1 50 50 LYS H H 1 8.04 0.010 . 1 . . . . 50 LYS H . 16627 1 379 . 1 1 50 50 LYS HA H 1 4.10 0.010 . 1 . . . . 50 LYS HA . 16627 1 380 . 1 1 50 50 LYS HB2 H 1 1.49 0.010 . 2 . . . . 50 LYS HB2 . 16627 1 381 . 1 1 50 50 LYS HB3 H 1 1.49 0.010 . 2 . . . . 50 LYS HB3 . 16627 1 382 . 1 1 50 50 LYS C C 13 176.01 0.040 . 1 . . . . 50 LYS C . 16627 1 383 . 1 1 50 50 LYS CA C 13 56.13 0.040 . 1 . . . . 50 LYS CA . 16627 1 384 . 1 1 50 50 LYS CB C 13 32.82 0.040 . 1 . . . . 50 LYS CB . 16627 1 385 . 1 1 50 50 LYS N N 15 123.29 0.040 . 1 . . . . 50 LYS N . 16627 1 386 . 1 1 51 51 THR H H 1 7.86 0.010 . 1 . . . . 51 THR H . 16627 1 387 . 1 1 51 51 THR HA H 1 4.11 0.010 . 1 . . . . 51 THR HA . 16627 1 388 . 1 1 51 51 THR HB H 1 3.89 0.010 . 1 . . . . 51 THR HB . 16627 1 389 . 1 1 51 51 THR C C 13 173.66 0.040 . 1 . . . . 51 THR C . 16627 1 390 . 1 1 51 51 THR CA C 13 61.34 0.040 . 1 . . . . 51 THR CA . 16627 1 391 . 1 1 51 51 THR CB C 13 69.86 0.040 . 1 . . . . 51 THR CB . 16627 1 392 . 1 1 51 51 THR N N 15 114.83 0.040 . 1 . . . . 51 THR N . 16627 1 393 . 1 1 52 52 PHE H H 1 8.13 0.010 . 1 . . . . 52 PHE H . 16627 1 394 . 1 1 52 52 PHE HA H 1 4.52 0.010 . 1 . . . . 52 PHE HA . 16627 1 395 . 1 1 52 52 PHE HB2 H 1 2.76 0.010 . 1 . . . . 52 PHE HB2 . 16627 1 396 . 1 1 52 52 PHE HB3 H 1 2.90 0.010 . 1 . . . . 52 PHE HB3 . 16627 1 397 . 1 1 52 52 PHE C C 13 175.26 0.040 . 1 . . . . 52 PHE C . 16627 1 398 . 1 1 52 52 PHE CA C 13 57.40 0.040 . 1 . . . . 52 PHE CA . 16627 1 399 . 1 1 52 52 PHE CB C 13 39.79 0.040 . 1 . . . . 52 PHE CB . 16627 1 400 . 1 1 52 52 PHE N N 15 122.30 0.040 . 1 . . . . 52 PHE N . 16627 1 401 . 1 1 53 53 THR H H 1 8.01 0.010 . 1 . . . . 53 THR H . 16627 1 402 . 1 1 53 53 THR HA H 1 4.16 0.010 . 1 . . . . 53 THR HA . 16627 1 403 . 1 1 53 53 THR HB H 1 3.89 0.010 . 1 . . . . 53 THR HB . 16627 1 404 . 1 1 53 53 THR C C 13 173.74 0.040 . 1 . . . . 53 THR C . 16627 1 405 . 1 1 53 53 THR CA C 13 61.41 0.040 . 1 . . . . 53 THR CA . 16627 1 406 . 1 1 53 53 THR CB C 13 69.88 0.040 . 1 . . . . 53 THR CB . 16627 1 407 . 1 1 53 53 THR N N 15 116.67 0.040 . 1 . . . . 53 THR N . 16627 1 408 . 1 1 54 54 VAL H H 1 8.03 0.010 . 1 . . . . 54 VAL H . 16627 1 409 . 1 1 54 54 VAL HA H 1 3.97 0.010 . 1 . . . . 54 VAL HA . 16627 1 410 . 1 1 54 54 VAL HB H 1 1.83 0.010 . 1 . . . . 54 VAL HB . 16627 1 411 . 1 1 54 54 VAL C C 13 175.78 0.040 . 1 . . . . 54 VAL C . 16627 1 412 . 1 1 54 54 VAL CA C 13 61.91 0.040 . 1 . . . . 54 VAL CA . 16627 1 413 . 1 1 54 54 VAL CB C 13 32.76 0.040 . 1 . . . . 54 VAL CB . 16627 1 414 . 1 1 54 54 VAL N N 15 122.54 0.040 . 1 . . . . 54 VAL N . 16627 1 415 . 1 1 55 55 THR H H 1 8.05 0.010 . 1 . . . . 55 THR H . 16627 1 416 . 1 1 55 55 THR HA H 1 4.13 0.010 . 1 . . . . 55 THR HA . 16627 1 417 . 1 1 55 55 THR HB H 1 3.95 0.010 . 1 . . . . 55 THR HB . 16627 1 418 . 1 1 55 55 THR C C 13 174.07 0.040 . 1 . . . . 55 THR C . 16627 1 419 . 1 1 55 55 THR CA C 13 61.53 0.040 . 1 . . . . 55 THR CA . 16627 1 420 . 1 1 55 55 THR CB C 13 69.74 0.040 . 1 . . . . 55 THR CB . 16627 1 421 . 1 1 55 55 THR N N 15 118.26 0.040 . 1 . . . . 55 THR N . 16627 1 422 . 1 1 56 56 GLU H H 1 8.18 0.010 . 1 . . . . 56 GLU H . 16627 1 423 . 1 1 56 56 GLU HA H 1 4.21 0.010 . 1 . . . . 56 GLU HA . 16627 1 424 . 1 1 56 56 GLU HB2 H 1 1.753 0.010 . 1 . . . . 56 GLU HB2 . 16627 1 425 . 1 1 56 56 GLU HB3 H 1 1.963 0.010 . 1 . . . . 56 GLU HB3 . 16627 1 426 . 1 1 56 56 GLU N N 15 123.08 0.040 . 1 . . . . 56 GLU N . 16627 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants _Coupling_constant_list.Entry_ID 16627 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 800 _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 1 '3D CBCA(CO)NH' . . . 16627 1 2 '3D HBHA(CO)NH' . . . 16627 1 3 '3D HNCO' . . . 16627 1 4 '3D HNHB' . . . 16627 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 3JHAHB . 1 1 2 2 GLN HA H 1 . . 1 1 2 2 GLN HB2 H 1 . 7.60854 . . 0.1500 . . 1 2 GLN HA 1 2 GLN HB2 . 16627 1 2 3JHAHB . 1 1 2 2 GLN HA H 1 . . 1 1 2 2 GLN HB3 H 1 . 5.55672 . . 0.1500 . . 1 2 GLN HA 1 2 GLN HB3 . 16627 1 3 3JHAHB . 1 1 3 3 TYR HA H 1 . . 1 1 3 3 TYR HB2 H 1 . 8.25300 . . 0.1500 . . 1 3 TYR HA 1 3 TYR HB2 . 16627 1 4 3JHAHB . 1 1 3 3 TYR HA H 1 . . 1 1 3 3 TYR HB3 H 1 . 5.47400 . . 0.1500 . . 1 3 TYR HA 1 3 TYR HB3 . 16627 1 5 3JHAHB . 1 1 4 4 LYS HA H 1 . . 1 1 4 4 LYS HB2 H 1 . 7.33069 . . 0.1500 . . 1 4 LYS HA 1 4 LYS HB2 . 16627 1 6 3JHAHB . 1 1 4 4 LYS HA H 1 . . 1 1 4 4 LYS HB3 H 1 . 5.66307 . . 0.1500 . . 1 4 LYS HA 1 4 LYS HB3 . 16627 1 7 3JHAHB . 1 1 6 6 ILE HA H 1 . . 1 1 6 6 ILE HB H 1 . 8.72759 . . 0.2251 . . 1 6 ILE HA 1 6 ILE HB . 16627 1 8 3JHAHB . 1 1 7 7 LEU HA H 1 . . 1 1 7 7 LEU HB2 H 1 . 9.44194 . . 0.1914 . . 1 7 LEU HA 1 7 LEU HB2 . 16627 1 9 3JHAHB . 1 1 7 7 LEU HA H 1 . . 1 1 7 7 LEU HB3 H 1 . 4.25537 . . 0.2753 . . 1 7 LEU HA 1 7 LEU HB3 . 16627 1 10 3JHAHB . 1 1 8 8 ASN HA H 1 . . 1 1 8 8 ASN HB3 H 1 . 5.50012 . . 0.1500 . . 1 8 ASN HA 1 8 ASN HB3 . 16627 1 11 3JHAHB . 1 1 8 8 ASN HA H 1 . . 1 1 8 8 ASN HB2 H 1 . 6.53657 . . 0.1500 . . 1 8 ASN HA 1 8 ASN HB2 . 16627 1 12 3JHAHB . 1 1 10 10 LYS HA H 1 . . 1 1 10 10 LYS HB2 H 1 . 7.84196 . . 0.1507 . . 1 10 LYS HA 1 10 LYS HB2 . 16627 1 13 3JHAHB . 1 1 10 10 LYS HA H 1 . . 1 1 10 10 LYS HB3 H 1 . 4.83339 . . 0.1500 . . 1 10 LYS HA 1 10 LYS HB3 . 16627 1 14 3JHAHB . 1 1 11 11 THR HA H 1 . . 1 1 11 11 THR HB H 1 . 5.64500 . . 0.1500 . . 1 11 THR HA 1 11 THR HB . 16627 1 15 3JHAHB . 1 1 13 13 LYS HA H 1 . . 1 1 13 13 LYS HB3 H 1 . 5.30028 . . 0.1500 . . 1 13 LYS HA 1 13 LYS HB3 . 16627 1 16 3JHAHB . 1 1 13 13 LYS HA H 1 . . 1 1 13 13 LYS HB2 H 1 . 7.42590 . . 0.1500 . . 1 13 LYS HA 1 13 LYS HB2 . 16627 1 17 3JHAHB . 1 1 15 15 GLU HA H 1 . . 1 1 15 15 GLU HB2 H 1 . 7.81093 . . 0.1642 . . 1 15 GLU HA 1 15 GLU HB2 . 16627 1 18 3JHAHB . 1 1 15 15 GLU HA H 1 . . 1 1 15 15 GLU HB3 H 1 . 4.96626 . . 0.1606 . . 1 15 GLU HA 1 15 GLU HB3 . 16627 1 19 3JHAHB . 1 1 16 16 THR HA H 1 . . 1 1 16 16 THR HB H 1 . 4.77007 . . 0.1500 . . 1 16 THR HA 1 16 THR HB . 16627 1 20 3JHAHB . 1 1 17 17 THR HA H 1 . . 1 1 17 17 THR HB H 1 . 4.55612 . . 0.1500 . . 1 17 THR HA 1 17 THR HB . 16627 1 21 3JHAHB . 1 1 18 18 THR HA H 1 . . 1 1 18 18 THR HB H 1 . 4.12878 . . 0.1500 . . 1 18 THR HA 1 18 THR HB . 16627 1 22 3JHAHB . 1 1 19 19 GLU HA H 1 . . 1 1 19 19 GLU HB2 H 1 . 7.74300 . . 0.1500 . . 1 19 GLU HA 1 19 GLU HB2 . 16627 1 23 3JHAHB . 1 1 19 19 GLU HA H 1 . . 1 1 19 19 GLU HB3 H 1 . 5.00100 . . 0.1500 . . 1 19 GLU HA 1 19 GLU HB3 . 16627 1 24 3JHAHB . 1 1 21 21 VAL HA H 1 . . 1 1 21 21 VAL HB H 1 . 6.48600 . . 0.1500 . . 1 21 VAL HA 1 21 VAL HB . 16627 1 25 3JHAHB . 1 1 22 22 ASP HA H 1 . . 1 1 22 22 ASP HB2 H 1 . 6.89409 . . 0.1500 . . 1 22 ASP HA 1 22 ASP HB2 . 16627 1 26 3JHAHB . 1 1 22 22 ASP HA H 1 . . 1 1 22 22 ASP HB3 H 1 . 5.52835 . . 0.1500 . . 1 22 ASP HA 1 22 ASP HB3 . 16627 1 27 3JHAHB . 1 1 25 25 THR HA H 1 . . 1 1 25 25 THR HB H 1 . 3.37100 . . 0.1500 . . 1 25 THR HA 1 25 THR HB . 16627 1 28 3JHAHB . 1 1 27 27 GLU HA H 1 . . 1 1 27 27 GLU HB2 H 1 . 7.70100 . . 0.1500 . . 1 27 GLU HA 1 27 GLU HB2 . 16627 1 29 3JHAHB . 1 1 27 27 GLU HA H 1 . . 1 1 27 27 GLU HB3 H 1 . 5.21700 . . 0.1500 . . 1 27 GLU HA 1 27 GLU HB3 . 16627 1 30 3JHAHB . 1 1 29 29 VAL HA H 1 . . 1 1 29 29 VAL HB H 1 . 7.18623 . . 0.1500 . . 1 29 VAL HA 1 29 VAL HB . 16627 1 31 3JHAHB . 1 1 30 30 PHE HA H 1 . . 1 1 30 30 PHE HB3 H 1 . 6.28099 . . 0.1500 . . 1 30 PHE HA 1 30 PHE HB3 . 16627 1 32 3JHAHB . 1 1 30 30 PHE HA H 1 . . 1 1 30 30 PHE HB2 H 1 . 7.98357 . . 0.1500 . . 1 30 PHE HA 1 30 PHE HB2 . 16627 1 33 3JHAHB . 1 1 32 32 GLN HA H 1 . . 1 1 32 32 GLN HB2 H 1 . 7.38277 . . 0.1500 . . 1 32 GLN HA 1 32 GLN HB2 . 16627 1 34 3JHAHB . 1 1 32 32 GLN HA H 1 . . 1 1 32 32 GLN HB3 H 1 . 5.50765 . . 0.1500 . . 1 32 GLN HA 1 32 GLN HB3 . 16627 1 35 3JHAHB . 1 1 33 33 TYR HA H 1 . . 1 1 33 33 TYR HB2 H 1 . 8.61083 . . 0.1500 . . 1 33 TYR HA 1 33 TYR HB2 . 16627 1 36 3JHAHB . 1 1 33 33 TYR HA H 1 . . 1 1 33 33 TYR HB3 H 1 . 5.06664 . . 0.3515 . . 1 33 TYR HA 1 33 TYR HB3 . 16627 1 37 3JHAHB . 1 1 35 35 ASN HA H 1 . . 1 1 35 35 ASN HB3 H 1 . 5.75794 . . 0.1500 . . 1 35 ASN HA 1 35 ASN HB3 . 16627 1 38 3JHAHB . 1 1 35 35 ASN HA H 1 . . 1 1 35 35 ASN HB2 H 1 . 6.26127 . . 0.1500 . . 1 35 ASN HA 1 35 ASN HB2 . 16627 1 39 3JHAHB . 1 1 36 36 ASP HA H 1 . . 1 1 36 36 ASP HB2 H 1 . 6.09845 . . 0.1500 . . 1 36 ASP HA 1 36 ASP HB2 . 16627 1 40 3JHAHB . 1 1 36 36 ASP HA H 1 . . 1 1 36 36 ASP HB3 H 1 . 5.05103 . . 0.1500 . . 1 36 ASP HA 1 36 ASP HB3 . 16627 1 41 3JHAHB . 1 1 37 37 ASN HA H 1 . . 1 1 37 37 ASN HB2 H 1 . 6.77142 . . 0.1500 . . 1 37 ASN HA 1 37 ASN HB2 . 16627 1 42 3JHAHB . 1 1 37 37 ASN HA H 1 . . 1 1 37 37 ASN HB3 H 1 . 5.17992 . . 0.1500 . . 1 37 ASN HA 1 37 ASN HB3 . 16627 1 43 3JHAHB . 1 1 39 39 VAL HA H 1 . . 1 1 39 39 VAL HB H 1 . 6.32181 . . 0.1500 . . 1 39 VAL HA 1 39 VAL HB . 16627 1 44 3JHAHB . 1 1 40 40 ASP HA H 1 . . 1 1 40 40 ASP HB3 H 1 . 5.03749 . . 0.1500 . . 1 40 ASP HA 1 40 ASP HB3 . 16627 1 45 3JHAHB . 1 1 40 40 ASP HA H 1 . . 1 1 40 40 ASP HB2 H 1 . 7.15394 . . 0.1500 . . 1 40 ASP HA 1 40 ASP HB2 . 16627 1 46 3JHAHB . 1 1 42 42 GLU HA H 1 . . 1 1 42 42 GLU HB2 H 1 . 7.25422 . . 0.1500 . . 1 42 GLU HA 1 42 GLU HB2 . 16627 1 47 3JHAHB . 1 1 42 42 GLU HA H 1 . . 1 1 42 42 GLU HB3 H 1 . 5.42477 . . 0.1500 . . 1 42 GLU HA 1 42 GLU HB3 . 16627 1 48 3JHAHB . 1 1 43 43 TRP HA H 1 . . 1 1 43 43 TRP HB3 H 1 . 5.64135 . . 0.1500 . . 1 43 TRP HA 1 43 TRP HB3 . 16627 1 49 3JHAHB . 1 1 43 43 TRP HA H 1 . . 1 1 43 43 TRP HB2 H 1 . 6.98407 . . 0.1500 . . 1 43 TRP HA 1 43 TRP HB2 . 16627 1 50 3JHAHB . 1 1 44 44 THR HA H 1 . . 1 1 44 44 THR HB H 1 . 5.34700 . . 0.1500 . . 1 44 THR HA 1 44 THR HB . 16627 1 51 3JHAHB . 1 1 45 45 TYR HA H 1 . . 1 1 45 45 TYR HB3 H 1 . 6.28009 . . 0.1500 . . 1 45 TYR HA 1 45 TYR HB3 . 16627 1 52 3JHAHB . 1 1 45 45 TYR HA H 1 . . 1 1 45 45 TYR HB2 H 1 . 7.31960 . . 0.1500 . . 1 45 TYR HA 1 45 TYR HB2 . 16627 1 53 3JHAHB . 1 1 46 46 ASP HA H 1 . . 1 1 46 46 ASP HB3 H 1 . 6.02537 . . 0.1500 . . 1 46 ASP HA 1 46 ASP HB3 . 16627 1 54 3JHAHB . 1 1 46 46 ASP HA H 1 . . 1 1 46 46 ASP HB2 H 1 . 5.93283 . . 0.1500 . . 1 46 ASP HA 1 46 ASP HB2 . 16627 1 55 3JHAHB . 1 1 47 47 ASP HA H 1 . . 1 1 47 47 ASP HB3 H 1 . 5.27240 . . 0.1500 . . 1 47 ASP HA 1 47 ASP HB3 . 16627 1 56 3JHAHB . 1 1 47 47 ASP HA H 1 . . 1 1 47 47 ASP HB2 H 1 . 6.70789 . . 0.1500 . . 1 47 ASP HA 1 47 ASP HB2 . 16627 1 57 3JHAHB . 1 1 49 49 THR HA H 1 . . 1 1 49 49 THR HB H 1 . 5.01575 . . 0.1500 . . 1 49 THR HA 1 49 THR HB . 16627 1 58 3JHAHB . 1 1 51 51 THR HA H 1 . . 1 1 51 51 THR HB H 1 . 5.39016 . . 0.1500 . . 1 51 THR HA 1 51 THR HB . 16627 1 59 3JHAHB . 1 1 52 52 PHE HA H 1 . . 1 1 52 52 PHE HB3 H 1 . 5.51620 . . 0.1500 . . 1 52 PHE HA 1 52 PHE HB3 . 16627 1 60 3JHAHB . 1 1 52 52 PHE HA H 1 . . 1 1 52 52 PHE HB2 H 1 . 7.66421 . . 0.1500 . . 1 52 PHE HA 1 52 PHE HB2 . 16627 1 61 3JHAHB . 1 1 53 53 THR HA H 1 . . 1 1 53 53 THR HB H 1 . 5.16885 . . 0.1500 . . 1 53 THR HA 1 53 THR HB . 16627 1 62 3JHAHB . 1 1 54 54 VAL HA H 1 . . 1 1 54 54 VAL HB H 1 . 6.45963 . . 0.1500 . . 1 54 VAL HA 1 54 VAL HB . 16627 1 63 3JHAHB . 1 1 55 55 THR HA H 1 . . 1 1 55 55 THR HB H 1 . 5.70700 . . 0.1500 . . 1 55 THR HA 1 55 THR HB . 16627 1 64 3JNHB . 1 1 2 2 GLN N N 15 . . 1 1 2 2 GLN HB2 H 1 . 1.85350 . . 0.1000 . . 1 2 GLN N 1 2 GLN HB2 . 16627 1 65 3JNHB . 1 1 2 2 GLN N N 15 . . 1 1 2 2 GLN HB3 H 1 . 3.27000 . . 0.1000 . . 1 2 GLN N 1 2 GLN HB3 . 16627 1 66 3JNHB . 1 1 3 3 TYR N N 15 . . 1 1 3 3 TYR HB2 H 1 . 1.95700 . . 0.1000 . . 1 3 TYR N 1 3 TYR HB2 . 16627 1 67 3JNHB . 1 1 3 3 TYR N N 15 . . 1 1 3 3 TYR HB3 H 1 . 3.39950 . . 0.1000 . . 1 3 TYR N 1 3 TYR HB3 . 16627 1 68 3JNHB . 1 1 4 4 LYS N N 15 . . 1 1 4 4 LYS HB2 H 1 . 2.01400 . . 0.1000 . . 1 4 LYS N 1 4 LYS HB2 . 16627 1 69 3JNHB . 1 1 4 4 LYS N N 15 . . 1 1 4 4 LYS HB3 H 1 . 3.28050 . . 0.1345 . . 1 4 LYS N 1 4 LYS HB3 . 16627 1 70 3JNHB . 1 1 6 6 ILE N N 15 . . 1 1 6 6 ILE HB H 1 . 1.85850 . . 0.1000 . . 1 6 ILE N 1 6 ILE HB . 16627 1 71 3JNHB . 1 1 7 7 LEU N N 15 . . 1 1 7 7 LEU HB3 H 1 . 3.78700 . . 0.1000 . . 1 7 LEU N 1 7 LEU HB3 . 16627 1 72 3JNHB . 1 1 7 7 LEU N N 15 . . 1 1 7 7 LEU HB2 H 1 . 1.61450 . . 0.1000 . . 1 7 LEU N 1 7 LEU HB2 . 16627 1 73 3JNHB . 1 1 8 8 ASN N N 15 . . 1 1 8 8 ASN HB3 H 1 . 2.73600 . . 0.1000 . . 1 8 ASN N 1 8 ASN HB3 . 16627 1 74 3JNHB . 1 1 8 8 ASN N N 15 . . 1 1 8 8 ASN HB2 H 1 . 2.28400 . . 0.1100 . . 1 8 ASN N 1 8 ASN HB2 . 16627 1 75 3JNHB . 1 1 10 10 LYS N N 15 . . 1 1 10 10 LYS HB3 H 1 . 3.51150 . . 0.1000 . . 1 10 LYS N 1 10 LYS HB3 . 16627 1 76 3JNHB . 1 1 10 10 LYS N N 15 . . 1 1 10 10 LYS HB2 H 1 . 1.88950 . . 0.1000 . . 1 10 LYS N 1 10 LYS HB2 . 16627 1 77 3JNHB . 1 1 11 11 THR N N 15 . . 1 1 11 11 THR HB H 1 . 2.20850 . . 0.1000 . . 1 11 THR N 1 11 THR HB . 16627 1 78 3JNHB . 1 1 13 13 LYS N N 15 . . 1 1 13 13 LYS HB3 H 1 . 3.27650 . . 0.1000 . . 1 13 LYS N 1 13 LYS HB3 . 16627 1 79 3JNHB . 1 1 13 13 LYS N N 15 . . 1 1 13 13 LYS HB2 H 1 . 1.90400 . . 0.1000 . . 1 13 LYS N 1 13 LYS HB2 . 16627 1 80 3JNHB . 1 1 15 15 GLU N N 15 . . 1 1 15 15 GLU HB2 H 1 . 2.07050 . . 0.1000 . . 1 15 GLU N 1 15 GLU HB2 . 16627 1 81 3JNHB . 1 1 15 15 GLU N N 15 . . 1 1 15 15 GLU HB3 H 1 . 3.39950 . . 0.1000 . . 1 15 GLU N 1 15 GLU HB3 . 16627 1 82 3JNHB . 1 1 16 16 THR N N 15 . . 1 1 16 16 THR HB H 1 . 2.29100 . . 0.1000 . . 1 16 THR N 1 16 THR HB . 16627 1 83 3JNHB . 1 1 17 17 THR N N 15 . . 1 1 17 17 THR HB H 1 . 2.17500 . . 0.1000 . . 1 17 THR N 1 17 THR HB . 16627 1 84 3JNHB . 1 1 18 18 THR N N 15 . . 1 1 18 18 THR HB H 1 . 2.23850 . . 0.1000 . . 1 18 THR N 1 18 THR HB . 16627 1 85 3JNHB . 1 1 19 19 GLU N N 15 . . 1 1 19 19 GLU HB2 H 1 . 1.95950 . . 0.1000 . . 1 19 GLU N 1 19 GLU HB2 . 16627 1 86 3JNHB . 1 1 19 19 GLU N N 15 . . 1 1 19 19 GLU HB3 H 1 . 3.30650 . . 0.1000 . . 1 19 GLU N 1 19 GLU HB3 . 16627 1 87 3JNHB . 1 1 21 21 VAL N N 15 . . 1 1 21 21 VAL HB H 1 . 2.37150 . . 0.1000 . . 1 21 VAL N 1 21 VAL HB . 16627 1 88 3JNHB . 1 1 22 22 ASP N N 15 . . 1 1 22 22 ASP HB2 H 1 . 2.04500 . . 0.1000 . . 1 22 ASP N 1 22 ASP HB2 . 16627 1 89 3JNHB . 1 1 22 22 ASP N N 15 . . 1 1 22 22 ASP HB3 H 1 . 2.80350 . . 0.1000 . . 1 22 ASP N 1 22 ASP HB3 . 16627 1 90 3JNHB . 1 1 25 25 THR N N 15 . . 1 1 25 25 THR HB H 1 . 2.24500 . . 0.1000 . . 1 25 THR N 1 25 THR HB . 16627 1 91 3JNHB . 1 1 27 27 GLU N N 15 . . 1 1 27 27 GLU HB2 H 1 . 1.96950 . . 0.1000 . . 1 27 GLU N 1 27 GLU HB2 . 16627 1 92 3JNHB . 1 1 27 27 GLU N N 15 . . 1 1 27 27 GLU HB3 H 1 . 3.38950 . . 0.1000 . . 1 27 GLU N 1 27 GLU HB3 . 16627 1 93 3JNHB . 1 1 29 29 VAL N N 15 . . 1 1 29 29 VAL HB H 1 . 2.19050 . . 0.1000 . . 1 29 VAL N 1 29 VAL HB . 16627 1 94 3JNHB . 1 1 30 30 PHE N N 15 . . 1 1 30 30 PHE HB2 H 1 . 1.78300 . . 0.1000 . . 1 30 PHE N 1 30 PHE HB2 . 16627 1 95 3JNHB . 1 1 30 30 PHE N N 15 . . 1 1 30 30 PHE HB3 H 1 . 3.18200 . . 0.1000 . . 1 30 PHE N 1 30 PHE HB3 . 16627 1 96 3JNHB . 1 1 32 32 GLN N N 15 . . 1 1 32 32 GLN HB2 H 1 . 1.96900 . . 0.1000 . . 1 32 GLN N 1 32 GLN HB2 . 16627 1 97 3JNHB . 1 1 32 32 GLN N N 15 . . 1 1 32 32 GLN HB3 H 1 . 3.09750 . . 0.1000 . . 1 32 GLN N 1 32 GLN HB3 . 16627 1 98 3JNHB . 1 1 33 33 TYR N N 15 . . 1 1 33 33 TYR HB2 H 1 . 1.89100 . . 0.1000 . . 1 33 TYR N 1 33 TYR HB2 . 16627 1 99 3JNHB . 1 1 33 33 TYR N N 15 . . 1 1 33 33 TYR HB3 H 1 . 3.59550 . . 0.1000 . . 1 33 TYR N 1 33 TYR HB3 . 16627 1 100 3JNHB . 1 1 35 35 ASN N N 15 . . 1 1 35 35 ASN HB2 H 1 . 2.17850 . . 0.1000 . . 1 35 ASN N 1 35 ASN HB2 . 16627 1 101 3JNHB . 1 1 35 35 ASN N N 15 . . 1 1 35 35 ASN HB3 H 1 . 2.53900 . . 0.1000 . . 1 35 ASN N 1 35 ASN HB3 . 16627 1 102 3JNHB . 1 1 36 36 ASP N N 15 . . 1 1 36 36 ASP HB2 H 1 . 2.35700 . . 0.1000 . . 1 36 ASP N 1 36 ASP HB2 . 16627 1 103 3JNHB . 1 1 36 36 ASP N N 15 . . 1 1 36 36 ASP HB3 H 1 . 2.52350 . . 0.1000 . . 1 36 ASP N 1 36 ASP HB3 . 16627 1 104 3JNHB . 1 1 37 37 ASN N N 15 . . 1 1 37 37 ASN HB2 H 1 . 2.20600 . . 0.1000 . . 1 37 ASN N 1 37 ASN HB2 . 16627 1 105 3JNHB . 1 1 37 37 ASN N N 15 . . 1 1 37 37 ASN HB3 H 1 . 2.96850 . . 0.1000 . . 1 37 ASN N 1 37 ASN HB3 . 16627 1 106 3JNHB . 1 1 39 39 VAL N N 15 . . 1 1 39 39 VAL HB H 1 . 2.43800 . . 0.1000 . . 1 39 VAL N 1 39 VAL HB . 16627 1 107 3JNHB . 1 1 40 40 ASP N N 15 . . 1 1 40 40 ASP HB2 H 1 . 1.99850 . . 0.1000 . . 1 40 ASP N 1 40 ASP HB2 . 16627 1 108 3JNHB . 1 1 40 40 ASP N N 15 . . 1 1 40 40 ASP HB3 H 1 . 2.95800 . . 0.1000 . . 1 40 ASP N 1 40 ASP HB3 . 16627 1 109 3JNHB . 1 1 42 42 GLU N N 15 . . 1 1 42 42 GLU HB3 H 1 . 3.09800 . . 0.1000 . . 1 42 GLU N 1 42 GLU HB3 . 16627 1 110 3JNHB . 1 1 42 42 GLU N N 15 . . 1 1 42 42 GLU HB2 H 1 . 2.16550 . . 0.1000 . . 1 42 GLU N 1 42 GLU HB2 . 16627 1 111 3JNHB . 1 1 43 43 TRP N N 15 . . 1 1 43 43 TRP HB2 H 1 . 1.88600 . . 0.1000 . . 1 43 TRP N 1 43 TRP HB2 . 16627 1 112 3JNHB . 1 1 44 44 THR N N 15 . . 1 1 44 44 THR HB H 1 . 2.10050 . . 0.1000 . . 1 44 THR N 1 44 THR HB . 16627 1 113 3JNHB . 1 1 45 45 TYR N N 15 . . 1 1 45 45 TYR HB2 H 1 . 1.86700 . . 0.1000 . . 1 45 TYR N 1 45 TYR HB2 . 16627 1 114 3JNHB . 1 1 45 45 TYR N N 15 . . 1 1 45 45 TYR HB3 H 1 . 2.91500 . . 0.1000 . . 1 45 TYR N 1 45 TYR HB3 . 16627 1 115 3JNHB . 1 1 46 46 ASP N N 15 . . 1 1 46 46 ASP HB2 H 1 . 2.16050 . . 0.1000 . . 1 46 ASP N 1 46 ASP HB2 . 16627 1 116 3JNHB . 1 1 46 46 ASP N N 15 . . 1 1 46 46 ASP HB3 H 1 . 2.48900 . . 0.1000 . . 1 46 ASP N 1 46 ASP HB3 . 16627 1 117 3JNHB . 1 1 47 47 ASP N N 15 . . 1 1 47 47 ASP HB2 H 1 . 2.31700 . . 0.1000 . . 1 47 ASP N 1 47 ASP HB2 . 16627 1 118 3JNHB . 1 1 47 47 ASP N N 15 . . 1 1 47 47 ASP HB3 H 1 . 2.73400 . . 0.1000 . . 1 47 ASP N 1 47 ASP HB3 . 16627 1 119 3JNHB . 1 1 49 49 THR N N 15 . . 1 1 49 49 THR HB H 1 . 2.30300 . . 0.1000 . . 1 49 THR N 1 49 THR HB . 16627 1 120 3JNHB . 1 1 51 51 THR N N 15 . . 1 1 51 51 THR HB H 1 . 2.20400 . . 0.1000 . . 1 51 THR N 1 51 THR HB . 16627 1 121 3JNHB . 1 1 52 52 PHE N N 15 . . 1 1 52 52 PHE HB2 H 1 . 2.03150 . . 0.1000 . . 1 52 PHE N 1 52 PHE HB2 . 16627 1 122 3JNHB . 1 1 52 52 PHE N N 15 . . 1 1 52 52 PHE HB3 H 1 . 3.09350 . . 0.1000 . . 1 52 PHE N 1 52 PHE HB3 . 16627 1 123 3JNHB . 1 1 53 53 THR N N 15 . . 1 1 53 53 THR HB H 1 . 2.19250 . . 0.1000 . . 1 53 THR N 1 53 THR HB . 16627 1 124 3JNHB . 1 1 54 54 VAL N N 15 . . 1 1 54 54 VAL HB H 1 . 2.29700 . . 0.1000 . . 1 54 VAL N 1 54 VAL HB . 16627 1 125 3JNHB . 1 1 55 55 THR N N 15 . . 1 1 55 55 THR HB H 1 . 2.24150 . . 0.1000 . . 1 55 THR N 1 55 THR HB . 16627 1 126 3JHBC' . 1 1 2 2 GLN HB3 H 1 . . 1 1 2 2 GLN C' C 13 . 2.12350 . . 0.1000 . . 1 2 GLN HB3 1 2 GLN C' . 16627 1 127 3JHBC' . 1 1 2 2 GLN HB2 H 1 . . 1 1 2 2 GLN C' C 13 . 3.01200 . . 0.1000 . . 1 2 GLN HB2 1 2 GLN C' . 16627 1 128 3JHBC' . 1 1 4 4 LYS HB3 H 1 . . 1 1 4 4 LYS C' C 13 . 2.18750 . . 0.1000 . . 1 4 LYS HB3 1 4 LYS C' . 16627 1 129 3JHBC' . 1 1 4 4 LYS HB2 H 1 . . 1 1 4 4 LYS C' C 13 . 2.96500 . . 0.1000 . . 1 4 LYS HB2 1 4 LYS C' . 16627 1 130 3JHBC' . 1 1 6 6 ILE HB H 1 . . 1 1 6 6 ILE C' C 13 . 1.72600 . . 0.1000 . . 1 6 ILE HB 1 6 ILE C' . 16627 1 131 3JHBC' . 1 1 7 7 LEU HB2 H 1 . . 1 1 7 7 LEU C' C 13 . 2.42350 . . 0.1000 . . 1 7 LEU HB2 1 7 LEU C' . 16627 1 132 3JHBC' . 1 1 7 7 LEU HB3 H 1 . . 1 1 7 7 LEU C' C 13 . 1.25650 . . 0.1000 . . 1 7 LEU HB3 1 7 LEU C' . 16627 1 133 3JHBC' . 1 1 8 8 ASN HB3 H 1 . . 1 1 8 8 ASN C' C 13 . 2.50350 . . 0.1000 . . 1 8 ASN HB3 1 8 ASN C' . 16627 1 134 3JHBC' . 1 1 8 8 ASN HB2 H 1 . . 1 1 8 8 ASN C' C 13 . 2.29550 . . 0.1000 . . 1 8 ASN HB2 1 8 ASN C' . 16627 1 135 3JHBC' . 1 1 10 10 LYS HB3 H 1 . . 1 1 10 10 LYS C' C 13 . 2.18000 . . 0.1020 . . 1 10 LYS HB3 1 10 LYS C' . 16627 1 136 3JHBC' . 1 1 10 10 LYS HB2 H 1 . . 1 1 10 10 LYS C' C 13 . 2.64500 . . 0.1000 . . 1 10 LYS HB2 1 10 LYS C' . 16627 1 137 3JHBC' . 1 1 11 11 THR HB H 1 . . 1 1 11 11 THR C' C 13 . 1.26550 . . 0.1000 . . 1 11 THR HB 1 11 THR C' . 16627 1 138 3JHBC' . 1 1 13 13 LYS HB3 H 1 . . 1 1 13 13 LYS C' C 13 . 1.84950 . . 0.1000 . . 1 13 LYS HB3 1 13 LYS C' . 16627 1 139 3JHBC' . 1 1 13 13 LYS HB2 H 1 . . 1 1 13 13 LYS C' C 13 . 2.68450 . . 0.1245 . . 1 13 LYS HB2 1 13 LYS C' . 16627 1 140 3JHBC' . 1 1 15 15 GLU HB3 H 1 . . 1 1 15 15 GLU C' C 13 . 2.33500 . . 0.1000 . . 1 15 GLU HB3 1 15 GLU C' . 16627 1 141 3JHBC' . 1 1 15 15 GLU HB2 H 1 . . 1 1 15 15 GLU C' C 13 . 2.74500 . . 0.1180 . . 1 15 GLU HB2 1 15 GLU C' . 16627 1 142 3JHBC' . 1 1 16 16 THR HB H 1 . . 1 1 16 16 THR C' C 13 . 1.52550 . . 0.1000 . . 1 16 THR HB 1 16 THR C' . 16627 1 143 3JHBC' . 1 1 17 17 THR HB H 1 . . 1 1 17 17 THR C' C 13 . 2.10500 . . 0.1230 . . 1 17 THR HB 1 17 THR C' . 16627 1 144 3JHBC' . 1 1 18 18 THR HB H 1 . . 1 1 18 18 THR C' C 13 . 1.52050 . . 0.1000 . . 1 18 THR HB 1 18 THR C' . 16627 1 145 3JHBC' . 1 1 19 19 GLU HB3 H 1 . . 1 1 19 19 GLU C' C 13 . 2.37150 . . 0.1000 . . 1 19 GLU HB3 1 19 GLU C' . 16627 1 146 3JHBC' . 1 1 19 19 GLU HB2 H 1 . . 1 1 19 19 GLU C' C 13 . 2.94750 . . 0.1000 . . 1 19 GLU HB2 1 19 GLU C' . 16627 1 147 3JHBC' . 1 1 21 21 VAL HB H 1 . . 1 1 21 21 VAL C' C 13 . 1.64950 . . 0.1000 . . 1 21 VAL HB 1 21 VAL C' . 16627 1 148 3JHBC' . 1 1 22 22 ASP HB3 H 1 . . 1 1 22 22 ASP C' C 13 . 2.68600 . . 0.1130 . . 1 22 ASP HB3 1 22 ASP C' . 16627 1 149 3JHBC' . 1 1 22 22 ASP HB2 H 1 . . 1 1 22 22 ASP C' C 13 . 2.99650 . . 0.1045 . . 1 22 ASP HB2 1 22 ASP C' . 16627 1 150 3JHBC' . 1 1 27 27 GLU HB3 H 1 . . 1 1 27 27 GLU C' C 13 . 2.19000 . . 0.1000 . . 1 27 GLU HB3 1 27 GLU C' . 16627 1 151 3JHBC' . 1 1 27 27 GLU HB2 H 1 . . 1 1 27 27 GLU C' C 13 . 2.84550 . . 0.1000 . . 1 27 GLU HB2 1 27 GLU C' . 16627 1 152 3JHBC' . 1 1 29 29 VAL HB H 1 . . 1 1 29 29 VAL C' C 13 . 1.49000 . . 0.1000 . . 1 29 VAL HB 1 29 VAL C' . 16627 1 153 3JHBC' . 1 1 30 30 PHE HB3 H 1 . . 1 1 30 30 PHE C' C 13 . 2.11550 . . 0.1000 . . 1 30 PHE HB3 1 30 PHE C' . 16627 1 154 3JHBC' . 1 1 30 30 PHE HB2 H 1 . . 1 1 30 30 PHE C' C 13 . 3.17950 . . 0.1000 . . 1 30 PHE HB2 1 30 PHE C' . 16627 1 155 3JHBC' . 1 1 32 32 GLN HB3 H 1 . . 1 1 32 32 GLN C' C 13 . 2.11050 . . 0.1000 . . 1 32 GLN HB3 1 32 GLN C' . 16627 1 156 3JHBC' . 1 1 32 32 GLN HB2 H 1 . . 1 1 32 32 GLN C' C 13 . 2.85800 . . 0.1000 . . 1 32 GLN HB2 1 32 GLN C' . 16627 1 157 3JHBC' . 1 1 33 33 TYR HB3 H 1 . . 1 1 33 33 TYR C' C 13 . 1.97350 . . 0.1000 . . 1 33 TYR HB3 1 33 TYR C' . 16627 1 158 3JHBC' . 1 1 33 33 TYR HB2 H 1 . . 1 1 33 33 TYR C' C 13 . 2.42250 . . 0.1000 . . 1 33 TYR HB2 1 33 TYR C' . 16627 1 159 3JHBC' . 1 1 35 35 ASN HB3 H 1 . . 1 1 35 35 ASN C' C 13 . 2.68900 . . 0.1580 . . 1 35 ASN HB3 1 35 ASN C' . 16627 1 160 3JHBC' . 1 1 35 35 ASN HB2 H 1 . . 1 1 35 35 ASN C' C 13 . 2.79400 . . 0.1000 . . 1 35 ASN HB2 1 35 ASN C' . 16627 1 161 3JHBC' . 1 1 36 36 ASP HB3 H 1 . . 1 1 36 36 ASP C' C 13 . 2.97100 . . 0.1000 . . 1 36 ASP HB3 1 36 ASP C' . 16627 1 162 3JHBC' . 1 1 36 36 ASP HB2 H 1 . . 1 1 36 36 ASP C' C 13 . 2.23250 . . 0.1000 . . 1 36 ASP HB2 1 36 ASP C' . 16627 1 163 3JHBC' . 1 1 37 37 ASN HB3 H 1 . . 1 1 37 37 ASN C' C 13 . 2.43000 . . 0.2000 . . 1 37 ASN HB3 1 37 ASN C' . 16627 1 164 3JHBC' . 1 1 37 37 ASN HB2 H 1 . . 1 1 37 37 ASN C' C 13 . 2.05500 . . 0.1750 . . 1 37 ASN HB2 1 37 ASN C' . 16627 1 165 3JHBC' . 1 1 39 39 VAL HB H 1 . . 1 1 39 39 VAL C' C 13 . 1.59000 . . 0.1000 . . 1 39 VAL HB 1 39 VAL C' . 16627 1 166 3JHBC' . 1 1 40 40 ASP HB3 H 1 . . 1 1 40 40 ASP C' C 13 . 2.11900 . . 0.1000 . . 1 40 ASP HB3 1 40 ASP C' . 16627 1 167 3JHBC' . 1 1 40 40 ASP HB2 H 1 . . 1 1 40 40 ASP C' C 13 . 2.32250 . . 0.1000 . . 1 40 ASP HB2 1 40 ASP C' . 16627 1 168 3JHBC' . 1 1 42 42 GLU HB3 H 1 . . 1 1 42 42 GLU C' C 13 . 2.16250 . . 0.1855 . . 1 42 GLU HB3 1 42 GLU C' . 16627 1 169 3JHBC' . 1 1 42 42 GLU HB2 H 1 . . 1 1 42 42 GLU C' C 13 . 2.59500 . . 0.1000 . . 1 42 GLU HB2 1 42 GLU C' . 16627 1 170 3JHBC' . 1 1 43 43 TRP HB3 H 1 . . 1 1 43 43 TRP C' C 13 . 1.86350 . . 0.1000 . . 1 43 TRP HB3 1 43 TRP C' . 16627 1 171 3JHBC' . 1 1 43 43 TRP HB2 H 1 . . 1 1 43 43 TRP C' C 13 . 3.11850 . . 0.2695 . . 1 43 TRP HB2 1 43 TRP C' . 16627 1 172 3JHBC' . 1 1 44 44 THR HB H 1 . . 1 1 44 44 THR C' C 13 . 1.40150 . . 0.1000 . . 1 44 THR HB 1 44 THR C' . 16627 1 173 3JHBC' . 1 1 45 45 TYR HB3 H 1 . . 1 1 45 45 TYR C' C 13 . 2.05350 . . 0.1000 . . 1 45 TYR HB3 1 45 TYR C' . 16627 1 174 3JHBC' . 1 1 45 45 TYR HB2 H 1 . . 1 1 45 45 TYR C' C 13 . 3.07500 . . 0.1000 . . 1 45 TYR HB2 1 45 TYR C' . 16627 1 175 3JHBC' . 1 1 46 46 ASP HB3 H 1 . . 1 1 46 46 ASP C' C 13 . 2.63750 . . 0.1000 . . 1 46 ASP HB3 1 46 ASP C' . 16627 1 176 3JHBC' . 1 1 46 46 ASP HB2 H 1 . . 1 1 46 46 ASP C' C 13 . 3.01500 . . 0.1000 . . 1 46 ASP HB2 1 46 ASP C' . 16627 1 177 3JHBC' . 1 1 47 47 ASP HB3 H 1 . . 1 1 47 47 ASP C' C 13 . 2.49400 . . 0.3280 . . 1 47 ASP HB3 1 47 ASP C' . 16627 1 178 3JHBC' . 1 1 47 47 ASP HB2 H 1 . . 1 1 47 47 ASP C' C 13 . 2.11100 . . 0.2050 . . 1 47 ASP HB2 1 47 ASP C' . 16627 1 179 3JHBC' . 1 1 51 51 THR HB H 1 . . 1 1 51 51 THR C' C 13 . 1.48050 . . 0.1000 . . 1 51 THR HB 1 51 THR C' . 16627 1 180 3JHBC' . 1 1 52 52 PHE HB3 H 1 . . 1 1 52 52 PHE C' C 13 . 2.62650 . . 0.1000 . . 1 52 PHE HB3 1 52 PHE C' . 16627 1 181 3JHBC' . 1 1 52 52 PHE HB2 H 1 . . 1 1 52 52 PHE C' C 13 . 2.81800 . . 0.1000 . . 1 52 PHE HB2 1 52 PHE C' . 16627 1 182 3JHBC' . 1 1 53 53 THR HB H 1 . . 1 1 53 53 THR C' C 13 . 1.91300 . . 0.1000 . . 1 53 THR HB 1 53 THR C' . 16627 1 183 3JHBC' . 1 1 54 54 VAL HB H 1 . . 1 1 54 54 VAL C' C 13 . 1.69950 . . 0.1000 . . 1 54 VAL HB 1 54 VAL C' . 16627 1 stop_ save_