data_16925 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16925 _Entry.Title ; Ligand Induced Changes in FKBP12 ps-ns Dynamics: The Free Enzyme ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-05-13 _Entry.Accession_date 2010-05-13 _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 'Chemical shift assignments, backbone, aromatic, and methyl relaxation data for apo-FKBP12' _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 Paul Sapienza . J. . 16925 2 Andrew Lee . L. . 16925 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16925 order_parameters 3 16925 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 258 16925 '15N chemical shifts' 97 16925 '1H chemical shifts' 276 16925 'order parameters' 138 16925 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 3 . . 2013-01-02 2010-05-13 update BMRB 'add related entry loop' 16925 2 . . 2011-01-18 2010-05-13 update BMRB 'update entry citation' 16925 1 . . 2010-11-18 2010-05-13 original author 'original release' 16925 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18810 'Trypanosoma brucei FKBP12' 16925 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16925 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21073880 _Citation.Full_citation . _Citation.Title 'Multi-Timescale Dynamics Study of FKBP12 Along the Rapamycin-mTOR Binding Coordinate.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 405 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 378 _Citation.Page_last 394 _Citation.Year 2011 _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 Paul Sapienza . J. . 16925 1 2 Randall Mauldin . V. . 16925 1 3 Andrew Lee . L. . 16925 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID FKBP12 16925 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16925 _Assembly.ID 1 _Assembly.Name FKBP12 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 11819.5 _Assembly.Enzyme_commission_number 5.2.1.8 _Assembly.Details 'Free FKBP12 from Human' _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 FKBP12 1 $FKBP12 A . yes native no no . . . 16925 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FKBP12 _Entity.Sf_category entity _Entity.Sf_framecode FKBP12 _Entity.Entry_ID 16925 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FKBP12 _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 ; GVQVETISPGDGRTFPKRGQ TCVVHYTGMLEDGKKFDSSR DRNKPFKFMLGKQEVIRGWE EGVAQMSVGQRAKLTISPDY AYGATGHPGIIPPHATLVFD VELLKLE ; _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 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 5.2.1.8 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11819.5 _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 11471 . entity_1 . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 2 no BMRB 16931 . FKBP12 . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 3 no BMRB 16933 . FKBP12 . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 4 no BMRB 19240 . FKBP12 . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 5 no BMRB 19241 . FKBP12 . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 6 no PDB 1A7X . "Fkbp12-Fk1012 Complex" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 7 no PDB 1B6C . "Crystal Structure Of The Cytoplasmic Domain Of The Type I Tgf-Beta Receptor In Complex With Fkbp12" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 8 no PDB 1BKF . "Fk506 Binding Protein Fkbp Mutant R42kH87V COMPLEX WITH Immunosuppressant Fk506" . . . . . 100.00 107 98.13 99.07 3.53e-70 . . . . 16925 1 9 no PDB 1BL4 . "Fkbp Mutant F36v Complexed With Remodeled Synthetic Ligand" . . . . . 100.00 107 99.07 99.07 3.23e-71 . . . . 16925 1 10 no PDB 1D6O . "Native Fkbp" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 11 no PDB 1D7H . "Fkbp Complexed With Dmso" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 12 no PDB 1D7I . "Fkbp Complexed With Methyl Methylsulfinylmethyl Sulfide (Dss)" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 13 no PDB 1D7J . "Fkbp Complexed With 4-Hydroxy-2-Butanone" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 14 no PDB 1EYM . "Fk506 Binding Protein Mutant, Homodimeric Complex" . . . . . 100.00 107 99.07 99.07 2.46e-71 . . . . 16925 1 15 no PDB 1F40 . "Solution Structure Of Fkbp12 Complexed With Gpi-1046, A Neurotrophic Ligand" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 16 no PDB 1FAP . "The Structure Of The Immunophilin-Immunosuppressant Fkbp12- Rapamycin Complex Interacting With Human Frap" . . . . . 99.07 107 100.00 100.00 1.52e-71 . . . . 16925 1 17 no PDB 1FKB . "Atomic Structure Of The Rapamycin Human Immunophilin Fkbp- 12 Complex" . . . . . 99.07 107 100.00 100.00 1.52e-71 . . . . 16925 1 18 no PDB 1FKD . "Fk-506 Binding Protein: Three-Dimensional Structure Of The Complex With The Antagonist L-685,818" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 19 no PDB 1FKF . "Atomic Structure Of Fkbp-Fk506, An Immunophilin-Immunosuppressant Complex" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 20 no PDB 1FKG . "Design, Synthesis, And Kinetic Evaluation Of High-Affinity Fkbp Ligands, And The X-Ray Crystal Structures Of Their Complexes Wi" . . . . . 99.07 107 100.00 100.00 1.52e-71 . . . . 16925 1 21 no PDB 1FKH . "Design, Synthesis, And Kinetic Evaluation Of High-Affinity Fkbp Ligands, And The X-Ray Crystal Structures Of Their Complexes Wi" . . . . . 99.07 107 100.00 100.00 1.52e-71 . . . . 16925 1 22 no PDB 1FKI . "Design, Synthesis, And Kinetic Evaluation Of High-Affinity Fkbp Ligands, And The X-Ray Crystal Structures Of Their Complexes Wi" . . . . . 99.07 107 100.00 100.00 1.52e-71 . . . . 16925 1 23 no PDB 1FKJ . "Atomic Structure Of Fkbp12-Fk506, An Immunophilin Immunosuppressant Complex" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 24 no PDB 1FKK . "Atomic Structure Of Fkbp12, An Immunophilin Binding Protein" . . . . . 100.00 107 97.20 100.00 1.87e-70 . . . . 16925 1 25 no PDB 1FKL . "Atomic Structure Of Fkbp12-Rapaymycin, An Immunophilin- Immunosuppressant Complex" . . . . . 100.00 107 97.20 100.00 1.87e-70 . . . . 16925 1 26 no PDB 1FKR . "Solution Structure Of Fkbp, A Rotamase Enzyme And Receptor For Fk506 And Rapamycin" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 27 no PDB 1FKS . "Solution Structure Of Fkbp, A Rotamase Enzyme And Receptor For Fk506 And Rapamycin" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 28 no PDB 1FKT . "Solution Structure Of Fkbp, A Rotamase Enzyme And Receptor For Fk506 And Rapamycin" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 29 no PDB 1J4H . "Crystal Structure Analysis Of The Fkbp12 Complexed With 000107 Small Molecule" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 30 no PDB 1J4I . "Crystal Structure Analysis Of The Fkbp12 Complexed With 000308 Small Molecule" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 31 no PDB 1J4R . "Fk506 Binding Protein Complexed With Fkb-001" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 32 no PDB 1NSG . "The Structure Of The Immunophilin-immunosuppressant Fkbp12-rapamycin Complex Interacting With Human Frap" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 33 no PDB 1QPF . "Fk506 Binding Protein (12 Kda, Human) Complex With L-709,858" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 34 no PDB 1QPL . "Fk506 Binding Protein (12 Kda, Human) Complex With L-707,587" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 35 no PDB 1TCO . "Ternary Complex Of A Calcineurin A Fragment, Calcineurin B, Fkbp12 And The Immunosuppressant Drug Fk506 (tacrolimus)" . . . . . 100.00 107 99.07 99.07 2.81e-71 . . . . 16925 1 36 no PDB 2DG3 . "Wildtype Fk506-Binding Protein Complexed With Rapamycin" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 37 no PDB 2DG4 . "Fk506-Binding Protein Mutant Wf59 Complexed With Rapamycin" . . . . . 100.00 107 99.07 100.00 4.16e-71 . . . . 16925 1 38 no PDB 2DG9 . "Fk506-Binding Protein Mutant Wl59 Complexed With Rapamycin" . . . . . 100.00 107 99.07 99.07 7.66e-71 . . . . 16925 1 39 no PDB 2FAP . "The Structure Of The Immunophilin-immunosuppressant Fkbp12-(c16)- Ethoxy Rapamycin Complex Interacting With Huma" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 40 no PDB 2FKE . "Fk-506-Binding Protein: Three-Dimensional Structure Of The Complex With The Antagonist L-685,818" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 41 no PDB 2PPN . "Crystal Structure Of Fkbp12" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 42 no PDB 2PPO . "Crystal Structure Of E60a Mutant Of Fkbp12" . . . . . 100.00 107 99.07 99.07 1.68e-71 . . . . 16925 1 43 no PDB 2PPP . "Crystal Structure Of E60q Mutant Of Fkbp12" . . . . . 100.00 107 99.07 100.00 9.42e-72 . . . . 16925 1 44 no PDB 2RSE . "Nmr Structure Of Fkbp12-Mtor Frb Domain-Rapamycin Complex Structure Determined Based On Pcs" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 45 no PDB 3FAP . "Atomic Structures Of The Rapamycin Analogs In Complex With Both Human Fkbp12 And Frb Domain Of Frap" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 46 no PDB 3H9R . "Crystal Structure Of The Kinase Domain Of Type I Activin Receptor (Acvr1) In Complex With Fkbp12 And Dorsomorphin" . . . . . 100.00 109 100.00 100.00 2.25e-72 . . . . 16925 1 47 no PDB 3MDY . "Crystal Structure Of The Cytoplasmic Domain Of The Bone Morp Protein Receptor Type-1b (Bmpr1b) In Complex With Fkbp12 An 193189" . . . . . 100.00 109 100.00 100.00 2.25e-72 . . . . 16925 1 48 no PDB 4DH0 . "X-Ray Crystal Structure Of 28-O-Methylrapamycin Complexed With Fkbp12: Is The Cyclohexyl Moiety Part Of The Effector Domain Of " . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 49 no PDB 4FAP . "Atomic Structures Of The Rapamycin Analogs In Complex With Both Human Fkbp12 And Frb Domain Of Frap" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16925 1 50 no PDB 4IPX . "Analyzing The Visible Conformational Substates Of The Fk506 Binding Protein Fkbp12" . . . . . 100.00 107 98.13 98.13 2.13e-69 . . . . 16925 1 51 no PDB 4N19 . "Structural Basis Of Conformational Transitions In The Active Site And 80 S Loop In The Fk506 Binding Protein Fkbp12" . . . . . 100.00 107 98.13 98.13 9.95e-70 . . . . 16925 1 52 no DBJ BAB22351 . "unnamed protein product [Mus musculus]" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16925 1 53 no DBJ BAB27125 . "unnamed protein product [Mus musculus]" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16925 1 54 no DBJ BAB31680 . "unnamed protein product [Mus musculus]" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16925 1 55 no DBJ BAE32804 . "unnamed protein product [Mus musculus]" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16925 1 56 no DBJ BAE40271 . "unnamed protein product [Mus musculus]" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16925 1 57 no EMBL CAA36462 . "FK-506 binding protein [Homo sapiens]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16925 1 58 no EMBL CAA39272 . "FKBP [Homo sapiens]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16925 1 59 no EMBL CAA42762 . "FK506-binding protein [Mus musculus]" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16925 1 60 no EMBL CAG28541 . "FKBP1A [Homo sapiens]" . . . . . 100.00 108 98.13 99.07 2.20e-70 . . . . 16925 1 61 no EMBL CAG46965 . "FKBP1A [Homo sapiens]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16925 1 62 no GB AAA19163 . "immunophilin FKBP12 [Rattus norvegicus]" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16925 1 63 no GB AAA31252 . "binding protein [Oryctolagus cuniculus]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16925 1 64 no GB AAA35844 . "FK506-binding protein (FKBP) [Homo sapiens]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16925 1 65 no GB AAA58472 . "FKBP-12 protein [Homo sapiens]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16925 1 66 no GB AAA58476 . "FK506-binding protein 12 [Homo sapiens]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16925 1 67 no PRF 1613455A . "FK506 binding protein FKBP" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16925 1 68 no REF NP_000792 . "peptidyl-prolyl cis-trans isomerase FKBP1A isoform a [Homo sapiens]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16925 1 69 no REF NP_001030533 . "peptidyl-prolyl cis-trans isomerase FKBP1A [Bos taurus]" . . . . . 100.00 108 97.20 100.00 1.62e-70 . . . . 16925 1 70 no REF NP_001033089 . "peptidyl-prolyl cis-trans isomerase FKBP1A [Sus scrofa]" . . . . . 100.00 108 98.13 100.00 1.15e-70 . . . . 16925 1 71 no REF NP_001164597 . "peptidyl-prolyl cis-trans isomerase FKBP1A [Oryctolagus cuniculus]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16925 1 72 no REF NP_001239119 . "peptidyl-prolyl cis-trans isomerase FKBP1A [Canis lupus familiaris]" . . . . . 100.00 108 99.07 100.00 1.91e-71 . . . . 16925 1 73 no SP P18203 . "RecName: Full=Peptidyl-prolyl cis-trans isomerase FKBP1A; Short=PPIase FKBP1A; AltName: Full=12 kDa FK506-binding protein; Shor" . . . . . 100.00 108 97.20 100.00 1.62e-70 . . . . 16925 1 74 no SP P26883 . "RecName: Full=Peptidyl-prolyl cis-trans isomerase FKBP1A; Short=PPIase FKBP1A; AltName: Full=12 kDa FK506-binding protein; Shor" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16925 1 75 no SP P62942 . "RecName: Full=Peptidyl-prolyl cis-trans isomerase FKBP1A; Short=PPIase FKBP1A; AltName: Full=12 kDa FK506-binding protein; Shor" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16925 1 76 no SP P62943 . "RecName: Full=Peptidyl-prolyl cis-trans isomerase FKBP1A; Short=PPIase FKBP1A; AltName: Full=12 kDa FK506-binding protein; Shor" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16925 1 77 no SP Q62658 . "RecName: Full=Peptidyl-prolyl cis-trans isomerase FKBP1A; Short=PPIase FKBP1A; AltName: Full=12 kDa FK506-binding protein; Shor" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16925 1 78 no TPG DAA23300 . "TPA: peptidyl-prolyl cis-trans isomerase FKBP1A [Bos taurus]" . . . . . 100.00 108 97.20 100.00 1.62e-70 . . . . 16925 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID immunophilin 16925 1 'prolyl cis-trans isomerase' 16925 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 . 16925 1 2 . VAL . 16925 1 3 . GLN . 16925 1 4 . VAL . 16925 1 5 . GLU . 16925 1 6 . THR . 16925 1 7 . ILE . 16925 1 8 . SER . 16925 1 9 . PRO . 16925 1 10 . GLY . 16925 1 11 . ASP . 16925 1 12 . GLY . 16925 1 13 . ARG . 16925 1 14 . THR . 16925 1 15 . PHE . 16925 1 16 . PRO . 16925 1 17 . LYS . 16925 1 18 . ARG . 16925 1 19 . GLY . 16925 1 20 . GLN . 16925 1 21 . THR . 16925 1 22 . CYS . 16925 1 23 . VAL . 16925 1 24 . VAL . 16925 1 25 . HIS . 16925 1 26 . TYR . 16925 1 27 . THR . 16925 1 28 . GLY . 16925 1 29 . MET . 16925 1 30 . LEU . 16925 1 31 . GLU . 16925 1 32 . ASP . 16925 1 33 . GLY . 16925 1 34 . LYS . 16925 1 35 . LYS . 16925 1 36 . PHE . 16925 1 37 . ASP . 16925 1 38 . SER . 16925 1 39 . SER . 16925 1 40 . ARG . 16925 1 41 . ASP . 16925 1 42 . ARG . 16925 1 43 . ASN . 16925 1 44 . LYS . 16925 1 45 . PRO . 16925 1 46 . PHE . 16925 1 47 . LYS . 16925 1 48 . PHE . 16925 1 49 . MET . 16925 1 50 . LEU . 16925 1 51 . GLY . 16925 1 52 . LYS . 16925 1 53 . GLN . 16925 1 54 . GLU . 16925 1 55 . VAL . 16925 1 56 . ILE . 16925 1 57 . ARG . 16925 1 58 . GLY . 16925 1 59 . TRP . 16925 1 60 . GLU . 16925 1 61 . GLU . 16925 1 62 . GLY . 16925 1 63 . VAL . 16925 1 64 . ALA . 16925 1 65 . GLN . 16925 1 66 . MET . 16925 1 67 . SER . 16925 1 68 . VAL . 16925 1 69 . GLY . 16925 1 70 . GLN . 16925 1 71 . ARG . 16925 1 72 . ALA . 16925 1 73 . LYS . 16925 1 74 . LEU . 16925 1 75 . THR . 16925 1 76 . ILE . 16925 1 77 . SER . 16925 1 78 . PRO . 16925 1 79 . ASP . 16925 1 80 . TYR . 16925 1 81 . ALA . 16925 1 82 . TYR . 16925 1 83 . GLY . 16925 1 84 . ALA . 16925 1 85 . THR . 16925 1 86 . GLY . 16925 1 87 . HIS . 16925 1 88 . PRO . 16925 1 89 . GLY . 16925 1 90 . ILE . 16925 1 91 . ILE . 16925 1 92 . PRO . 16925 1 93 . PRO . 16925 1 94 . HIS . 16925 1 95 . ALA . 16925 1 96 . THR . 16925 1 97 . LEU . 16925 1 98 . VAL . 16925 1 99 . PHE . 16925 1 100 . ASP . 16925 1 101 . VAL . 16925 1 102 . GLU . 16925 1 103 . LEU . 16925 1 104 . LEU . 16925 1 105 . LYS . 16925 1 106 . LEU . 16925 1 107 . GLU . 16925 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 16925 1 . VAL 2 2 16925 1 . GLN 3 3 16925 1 . VAL 4 4 16925 1 . GLU 5 5 16925 1 . THR 6 6 16925 1 . ILE 7 7 16925 1 . SER 8 8 16925 1 . PRO 9 9 16925 1 . GLY 10 10 16925 1 . ASP 11 11 16925 1 . GLY 12 12 16925 1 . ARG 13 13 16925 1 . THR 14 14 16925 1 . PHE 15 15 16925 1 . PRO 16 16 16925 1 . LYS 17 17 16925 1 . ARG 18 18 16925 1 . GLY 19 19 16925 1 . GLN 20 20 16925 1 . THR 21 21 16925 1 . CYS 22 22 16925 1 . VAL 23 23 16925 1 . VAL 24 24 16925 1 . HIS 25 25 16925 1 . TYR 26 26 16925 1 . THR 27 27 16925 1 . GLY 28 28 16925 1 . MET 29 29 16925 1 . LEU 30 30 16925 1 . GLU 31 31 16925 1 . ASP 32 32 16925 1 . GLY 33 33 16925 1 . LYS 34 34 16925 1 . LYS 35 35 16925 1 . PHE 36 36 16925 1 . ASP 37 37 16925 1 . SER 38 38 16925 1 . SER 39 39 16925 1 . ARG 40 40 16925 1 . ASP 41 41 16925 1 . ARG 42 42 16925 1 . ASN 43 43 16925 1 . LYS 44 44 16925 1 . PRO 45 45 16925 1 . PHE 46 46 16925 1 . LYS 47 47 16925 1 . PHE 48 48 16925 1 . MET 49 49 16925 1 . LEU 50 50 16925 1 . GLY 51 51 16925 1 . LYS 52 52 16925 1 . GLN 53 53 16925 1 . GLU 54 54 16925 1 . VAL 55 55 16925 1 . ILE 56 56 16925 1 . ARG 57 57 16925 1 . GLY 58 58 16925 1 . TRP 59 59 16925 1 . GLU 60 60 16925 1 . GLU 61 61 16925 1 . GLY 62 62 16925 1 . VAL 63 63 16925 1 . ALA 64 64 16925 1 . GLN 65 65 16925 1 . MET 66 66 16925 1 . SER 67 67 16925 1 . VAL 68 68 16925 1 . GLY 69 69 16925 1 . GLN 70 70 16925 1 . ARG 71 71 16925 1 . ALA 72 72 16925 1 . LYS 73 73 16925 1 . LEU 74 74 16925 1 . THR 75 75 16925 1 . ILE 76 76 16925 1 . SER 77 77 16925 1 . PRO 78 78 16925 1 . ASP 79 79 16925 1 . TYR 80 80 16925 1 . ALA 81 81 16925 1 . TYR 82 82 16925 1 . GLY 83 83 16925 1 . ALA 84 84 16925 1 . THR 85 85 16925 1 . GLY 86 86 16925 1 . HIS 87 87 16925 1 . PRO 88 88 16925 1 . GLY 89 89 16925 1 . ILE 90 90 16925 1 . ILE 91 91 16925 1 . PRO 92 92 16925 1 . PRO 93 93 16925 1 . HIS 94 94 16925 1 . ALA 95 95 16925 1 . THR 96 96 16925 1 . LEU 97 97 16925 1 . VAL 98 98 16925 1 . PHE 99 99 16925 1 . ASP 100 100 16925 1 . VAL 101 101 16925 1 . GLU 102 102 16925 1 . LEU 103 103 16925 1 . LEU 104 104 16925 1 . LYS 105 105 16925 1 . LEU 106 106 16925 1 . GLU 107 107 16925 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 16925 _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 $FKBP12 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16925 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 16925 _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 $FKBP12 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGEX . . . . . . 16925 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16925 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FKBP12 '[U-98% 15N]' . . 1 $FKBP12 . . 1.5 . . mM . . . . 16925 1 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16925 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16925 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16925 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16925 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16925 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FKBP12 '[U-99% 13C; U-98% 15N]' . . 1 $FKBP12 . . 1.5 . . mM . . . . 16925 2 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16925 2 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16925 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16925 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16925 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16925 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FKBP12 '[U-10% 13C; U-98% 15N]' . . 1 $FKBP12 . . 1.5 . . mM . . . . 16925 3 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16925 3 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16925 3 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16925 3 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16925 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 16925 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FKBP12 '[U-99% 13C; U-98% 15N; U-50% 2H]' . . 1 $FKBP12 . . 1.5 . . mM . . . . 16925 4 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16925 4 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16925 4 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16925 4 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16925 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 16925 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FKBP12 '[U-99% [1]-13C; U-98% 15N;]' . . 1 $FKBP12 . . 1.5 . . mM . . . . 16925 5 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16925 5 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16925 5 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16925 5 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16925 5 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 16925 _Sample_condition_list.ID 1 _Sample_condition_list.Details '25 mM KPO4, 0.02% NaN3, pH 7.0' 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 7.0 . pH 16925 1 pressure 1 . atm 16925 1 temperature 298.15 . K 16925 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 16925 _Software.ID 1 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16925 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16925 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16925 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16925 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16925 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 16925 _Software.ID 3 _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' . . 16925 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16925 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 16925 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16925 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16925 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 500 . . . 16925 1 2 spectrometer_2 Varian INOVA . 600 . . . 16925 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 16925 _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 CBCA(CO)NH no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16925 1 2 HNCACB no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16925 1 3 HCCH3-TOCSY no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16925 1 4 '2D HMBC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16925 1 5 '3D LRCC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16925 1 6 (HB)CB(CGCD)HD no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16925 1 7 (HB)CB(CGCDCE)HE no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16925 1 8 '15N T1' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16925 1 9 '15N T2' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16925 1 10 '{1H}-15N NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16925 1 11 '2H T1' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16925 1 12 '2H T2' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16925 1 13 'ARO 13C T1' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16925 1 14 'ARO 13C T2' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16925 1 15 'ARO {1H}-13C NOE' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16925 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 16925 _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 . . . . . . . . . 16925 1 H 1 water protons . . . . ppm 4.753 internal direct 1.000000000 . . . . . . . . . 16925 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16925 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 16925 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 CBCA(CO)NH . . . 16925 1 2 HNCACB . . . 16925 1 3 HCCH3-TOCSY . . . 16925 1 4 '2D HMBC' . . . 16925 1 5 '3D LRCC' . . . 16925 1 6 (HB)CB(CGCD)HD . . . 16925 1 7 (HB)CB(CGCDCE)HE . . . 16925 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 GLY CA C 13 45.9260 . . 1 . . . . 1 GLY CA . 16925 1 2 . 1 1 1 1 GLY N N 15 111.9086 . . 1 . . . . 1 GLY N . 16925 1 3 . 1 1 2 2 VAL H H 1 7.5856 . . 1 . . . . 2 VAL HN . 16925 1 4 . 1 1 2 2 VAL HG11 H 1 0.8290 . . 2 . . . . 2 VAL HG11 . 16925 1 5 . 1 1 2 2 VAL HG12 H 1 0.8290 . . 2 . . . . 2 VAL HG11 . 16925 1 6 . 1 1 2 2 VAL HG13 H 1 0.8290 . . 2 . . . . 2 VAL HG11 . 16925 1 7 . 1 1 2 2 VAL HG21 H 1 0.7600 . . 2 . . . . 2 VAL HG21 . 16925 1 8 . 1 1 2 2 VAL HG22 H 1 0.7600 . . 2 . . . . 2 VAL HG21 . 16925 1 9 . 1 1 2 2 VAL HG23 H 1 0.7600 . . 2 . . . . 2 VAL HG21 . 16925 1 10 . 1 1 2 2 VAL CA C 13 60.0917 . . 1 . . . . 2 VAL CA . 16925 1 11 . 1 1 2 2 VAL CB C 13 35.0562 . . 1 . . . . 2 VAL CB . 16925 1 12 . 1 1 2 2 VAL CG1 C 13 19.2090 . . 2 . . . . 2 VAL CG1 . 16925 1 13 . 1 1 2 2 VAL CG2 C 13 22.4430 . . 1 . . . . 2 VAL CG2 . 16925 1 14 . 1 1 2 2 VAL N N 15 118.1240 . . 1 . . . . 2 VAL N . 16925 1 15 . 1 1 3 3 GLN H H 1 8.5381 . . 1 . . . . 3 GLN HN . 16925 1 16 . 1 1 3 3 GLN CA C 13 54.6785 . . 1 . . . . 3 GLN CA . 16925 1 17 . 1 1 3 3 GLN CB C 13 32.0520 . . 1 . . . . 3 GLN CB . 16925 1 18 . 1 1 3 3 GLN N N 15 127.2456 . . 1 . . . . 3 GLN N . 16925 1 19 . 1 1 4 4 VAL H H 1 8.8378 . . 1 . . . . 4 VAL HN . 16925 1 20 . 1 1 4 4 VAL HG11 H 1 0.6670 . . 2 . . . . 4 VAL HG11 . 16925 1 21 . 1 1 4 4 VAL HG12 H 1 0.6670 . . 2 . . . . 4 VAL HG11 . 16925 1 22 . 1 1 4 4 VAL HG13 H 1 0.6670 . . 2 . . . . 4 VAL HG11 . 16925 1 23 . 1 1 4 4 VAL HG21 H 1 0.8060 . . 2 . . . . 4 VAL HG21 . 16925 1 24 . 1 1 4 4 VAL HG22 H 1 0.8060 . . 2 . . . . 4 VAL HG21 . 16925 1 25 . 1 1 4 4 VAL HG23 H 1 0.8060 . . 2 . . . . 4 VAL HG21 . 16925 1 26 . 1 1 4 4 VAL CA C 13 62.3810 . . 1 . . . . 4 VAL CA . 16925 1 27 . 1 1 4 4 VAL CB C 13 33.7856 . . 1 . . . . 4 VAL CB . 16925 1 28 . 1 1 4 4 VAL CG1 C 13 20.6810 . . 2 . . . . 4 VAL CG1 . 16925 1 29 . 1 1 4 4 VAL CG2 C 13 21.1220 . . 2 . . . . 4 VAL CG2 . 16925 1 30 . 1 1 4 4 VAL N N 15 125.5278 . . 1 . . . . 4 VAL N . 16925 1 31 . 1 1 5 5 GLU H H 1 9.0425 . . 1 . . . . 5 GLU HN . 16925 1 32 . 1 1 5 5 GLU CA C 13 54.8006 . . 1 . . . . 5 GLU CA . 16925 1 33 . 1 1 5 5 GLU CB C 13 33.3886 . . 1 . . . . 5 GLU CB . 16925 1 34 . 1 1 5 5 GLU N N 15 129.0270 . . 1 . . . . 5 GLU N . 16925 1 35 . 1 1 6 6 THR CA C 13 66.9981 . . 1 . . . . 6 THR CA . 16925 1 36 . 1 1 6 6 THR CB C 13 69.1624 . . 1 . . . . 6 THR CB . 16925 1 37 . 1 1 7 7 ILE H H 1 9.3558 . . 1 . . . . 7 ILE HN . 16925 1 38 . 1 1 7 7 ILE HD11 H 1 0.7370 . . 1 . . . . 7 ILE HD11 . 16925 1 39 . 1 1 7 7 ILE HD12 H 1 0.7370 . . 1 . . . . 7 ILE HD11 . 16925 1 40 . 1 1 7 7 ILE HD13 H 1 0.7370 . . 1 . . . . 7 ILE HD11 . 16925 1 41 . 1 1 7 7 ILE HG21 H 1 0.8810 . . 1 . . . . 7 ILE HG21 . 16925 1 42 . 1 1 7 7 ILE HG22 H 1 0.8810 . . 1 . . . . 7 ILE HG21 . 16925 1 43 . 1 1 7 7 ILE HG23 H 1 0.8810 . . 1 . . . . 7 ILE HG21 . 16925 1 44 . 1 1 7 7 ILE CA C 13 63.5089 . . 1 . . . . 7 ILE CA . 16925 1 45 . 1 1 7 7 ILE CB C 13 40.0284 . . 1 . . . . 7 ILE CB . 16925 1 46 . 1 1 7 7 ILE CD1 C 13 13.4620 . . 1 . . . . 7 ILE CD1 . 16925 1 47 . 1 1 7 7 ILE CG2 C 13 16.6450 . . 1 . . . . 7 ILE CG2 . 16925 1 48 . 1 1 7 7 ILE N N 15 129.7509 . . 1 . . . . 7 ILE N . 16925 1 49 . 1 1 8 8 SER H H 1 8.3226 . . 1 . . . . 8 SER HN . 16925 1 50 . 1 1 8 8 SER CA C 13 55.9493 . . 1 . . . . 8 SER CA . 16925 1 51 . 1 1 8 8 SER CB C 13 64.7082 . . 1 . . . . 8 SER CB . 16925 1 52 . 1 1 8 8 SER N N 15 114.9650 . . 1 . . . . 8 SER N . 16925 1 53 . 1 1 9 9 PRO CA C 13 64.0188 . . 1 . . . . 9 PRO CA . 16925 1 54 . 1 1 9 9 PRO CB C 13 33.3082 . . 1 . . . . 9 PRO CB . 16925 1 55 . 1 1 10 10 GLY H H 1 8.4863 . . 1 . . . . 10 GLY HN . 16925 1 56 . 1 1 10 10 GLY CA C 13 44.5505 . . 1 . . . . 10 GLY CA . 16925 1 57 . 1 1 10 10 GLY N N 15 108.1066 . . 1 . . . . 10 GLY N . 16925 1 58 . 1 1 11 11 ASP H H 1 8.0593 . . 1 . . . . 11 ASP HN . 16925 1 59 . 1 1 11 11 ASP CA C 13 55.0008 . . 1 . . . . 11 ASP CA . 16925 1 60 . 1 1 11 11 ASP CB C 13 39.8137 . . 1 . . . . 11 ASP CB . 16925 1 61 . 1 1 11 11 ASP N N 15 119.0870 . . 1 . . . . 11 ASP N . 16925 1 62 . 1 1 12 12 GLY H H 1 8.7466 . . 1 . . . . 12 GLY HN . 16925 1 63 . 1 1 12 12 GLY CA C 13 46.4056 . . 1 . . . . 12 GLY CA . 16925 1 64 . 1 1 12 12 GLY N N 15 108.4530 . . 1 . . . . 12 GLY N . 16925 1 65 . 1 1 13 13 ARG H H 1 8.5557 . . 1 . . . . 13 ARG HN . 16925 1 66 . 1 1 13 13 ARG CA C 13 57.2223 . . 1 . . . . 13 ARG CA . 16925 1 67 . 1 1 13 13 ARG CB C 13 34.7863 . . 1 . . . . 13 ARG CB . 16925 1 68 . 1 1 13 13 ARG N N 15 117.8940 . . 1 . . . . 13 ARG N . 16925 1 69 . 1 1 14 14 THR H H 1 10.2104 . . 1 . . . . 14 THR HN . 16925 1 70 . 1 1 14 14 THR HG21 H 1 1.1160 . . 1 . . . . 14 THR HG21 . 16925 1 71 . 1 1 14 14 THR HG22 H 1 1.1160 . . 1 . . . . 14 THR HG21 . 16925 1 72 . 1 1 14 14 THR HG23 H 1 1.1160 . . 1 . . . . 14 THR HG21 . 16925 1 73 . 1 1 14 14 THR CA C 13 62.3792 . . 1 . . . . 14 THR CA . 16925 1 74 . 1 1 14 14 THR CB C 13 66.6796 . . 1 . . . . 14 THR CB . 16925 1 75 . 1 1 14 14 THR CG2 C 13 22.4830 . . 1 . . . . 14 THR CG2 . 16925 1 76 . 1 1 14 14 THR N N 15 125.5710 . . 1 . . . . 14 THR N . 16925 1 77 . 1 1 15 15 PHE H H 1 8.1391 . . 1 . . . . 15 PHE HN . 16925 1 78 . 1 1 15 15 PHE HD1 H 1 7.0515 . . 3 . . . . 15 PHE HD1 . 16925 1 79 . 1 1 15 15 PHE CA C 13 54.8639 . . 1 . . . . 15 PHE CA . 16925 1 80 . 1 1 15 15 PHE CB C 13 40.3114 . . 1 . . . . 15 PHE CB . 16925 1 81 . 1 1 15 15 PHE CD1 C 13 132.8155 . . 3 . . . . 15 PHE CD1 . 16925 1 82 . 1 1 15 15 PHE N N 15 125.0829 . . 1 . . . . 15 PHE N . 16925 1 83 . 1 1 16 16 PRO CA C 13 63.3999 . . 1 . . . . 16 PRO CA . 16925 1 84 . 1 1 16 16 PRO CB C 13 33.8208 . . 1 . . . . 16 PRO CB . 16925 1 85 . 1 1 17 17 LYS H H 1 8.5265 . . 1 . . . . 17 LYS HN . 16925 1 86 . 1 1 17 17 LYS CA C 13 53.9232 . . 1 . . . . 17 LYS CA . 16925 1 87 . 1 1 17 17 LYS CB C 13 35.3534 . . 1 . . . . 17 LYS CB . 16925 1 88 . 1 1 17 17 LYS N N 15 121.8791 . . 1 . . . . 17 LYS N . 16925 1 89 . 1 1 18 18 ARG H H 1 8.4821 . . 1 . . . . 18 ARG HN . 16925 1 90 . 1 1 18 18 ARG CA C 13 59.1794 . . 1 . . . . 18 ARG CA . 16925 1 91 . 1 1 18 18 ARG CB C 13 30.1854 . . 1 . . . . 18 ARG CB . 16925 1 92 . 1 1 18 18 ARG N N 15 120.7017 . . 1 . . . . 18 ARG N . 16925 1 93 . 1 1 19 19 GLY H H 1 8.7077 . . 1 . . . . 19 GLY HN . 16925 1 94 . 1 1 19 19 GLY CA C 13 45.4086 . . 1 . . . . 19 GLY CA . 16925 1 95 . 1 1 19 19 GLY N N 15 113.1151 . . 1 . . . . 19 GLY N . 16925 1 96 . 1 1 20 20 GLN H H 1 8.1239 . . 1 . . . . 20 GLN HN . 16925 1 97 . 1 1 20 20 GLN CA C 13 56.6762 . . 1 . . . . 20 GLN CA . 16925 1 98 . 1 1 20 20 GLN CB C 13 31.3642 . . 1 . . . . 20 GLN CB . 16925 1 99 . 1 1 20 20 GLN N N 15 118.8896 . . 1 . . . . 20 GLN N . 16925 1 100 . 1 1 21 21 THR H H 1 8.7759 . . 1 . . . . 21 THR HN . 16925 1 101 . 1 1 21 21 THR HG21 H 1 1.0860 . . 1 . . . . 21 THR HG21 . 16925 1 102 . 1 1 21 21 THR HG22 H 1 1.0860 . . 1 . . . . 21 THR HG21 . 16925 1 103 . 1 1 21 21 THR HG23 H 1 1.0860 . . 1 . . . . 21 THR HG21 . 16925 1 104 . 1 1 21 21 THR CA C 13 63.4046 . . 1 . . . . 21 THR CA . 16925 1 105 . 1 1 21 21 THR CB C 13 69.0691 . . 1 . . . . 21 THR CB . 16925 1 106 . 1 1 21 21 THR CG2 C 13 20.9510 . . 1 . . . . 21 THR CG2 . 16925 1 107 . 1 1 21 21 THR N N 15 119.9369 . . 1 . . . . 21 THR N . 16925 1 108 . 1 1 22 22 CYS H H 1 8.8464 . . 1 . . . . 22 CYS HN . 16925 1 109 . 1 1 22 22 CYS CA C 13 58.4227 . . 1 . . . . 22 CYS CA . 16925 1 110 . 1 1 22 22 CYS CB C 13 29.2170 . . 1 . . . . 22 CYS CB . 16925 1 111 . 1 1 22 22 CYS N N 15 126.1885 . . 1 . . . . 22 CYS N . 16925 1 112 . 1 1 23 23 VAL H H 1 8.0094 . . 1 . . . . 23 VAL HN . 16925 1 113 . 1 1 23 23 VAL HG11 H 1 0.7440 . . 2 . . . . 23 VAL HG11 . 16925 1 114 . 1 1 23 23 VAL HG12 H 1 0.7440 . . 2 . . . . 23 VAL HG11 . 16925 1 115 . 1 1 23 23 VAL HG13 H 1 0.7440 . . 2 . . . . 23 VAL HG11 . 16925 1 116 . 1 1 23 23 VAL HG21 H 1 0.6130 . . 2 . . . . 23 VAL HG21 . 16925 1 117 . 1 1 23 23 VAL HG22 H 1 0.6130 . . 2 . . . . 23 VAL HG21 . 16925 1 118 . 1 1 23 23 VAL HG23 H 1 0.6130 . . 2 . . . . 23 VAL HG21 . 16925 1 119 . 1 1 23 23 VAL CA C 13 61.8801 . . 1 . . . . 23 VAL CA . 16925 1 120 . 1 1 23 23 VAL CB C 13 31.8001 . . 1 . . . . 23 VAL CB . 16925 1 121 . 1 1 23 23 VAL CG1 C 13 21.3490 . . 2 . . . . 23 VAL CG1 . 16925 1 122 . 1 1 23 23 VAL CG2 C 13 19.7940 . . 2 . . . . 23 VAL CG2 . 16925 1 123 . 1 1 23 23 VAL N N 15 123.6524 . . 1 . . . . 23 VAL N . 16925 1 124 . 1 1 24 24 VAL H H 1 9.6234 . . 1 . . . . 24 VAL HN . 16925 1 125 . 1 1 24 24 VAL HG11 H 1 0.9220 . . 2 . . . . 24 VAL HG11 . 16925 1 126 . 1 1 24 24 VAL HG12 H 1 0.9220 . . 2 . . . . 24 VAL HG11 . 16925 1 127 . 1 1 24 24 VAL HG13 H 1 0.9220 . . 2 . . . . 24 VAL HG11 . 16925 1 128 . 1 1 24 24 VAL HG21 H 1 1.2910 . . 2 . . . . 24 VAL HG21 . 16925 1 129 . 1 1 24 24 VAL HG22 H 1 1.2910 . . 2 . . . . 24 VAL HG21 . 16925 1 130 . 1 1 24 24 VAL HG23 H 1 1.2910 . . 2 . . . . 24 VAL HG21 . 16925 1 131 . 1 1 24 24 VAL CA C 13 58.3095 . . 1 . . . . 24 VAL CA . 16925 1 132 . 1 1 24 24 VAL CB C 13 36.3235 . . 1 . . . . 24 VAL CB . 16925 1 133 . 1 1 24 24 VAL CG1 C 13 21.8400 . . 2 . . . . 24 VAL CG1 . 16925 1 134 . 1 1 24 24 VAL CG2 C 13 20.1360 . . 2 . . . . 24 VAL CG2 . 16925 1 135 . 1 1 24 24 VAL N N 15 118.2559 . . 1 . . . . 24 VAL N . 16925 1 136 . 1 1 25 25 HIS H H 1 8.5808 . . 1 . . . . 25 HIS HN . 16925 1 137 . 1 1 25 25 HIS HD2 H 1 6.9827 . . 1 . . . . 25 HIS HD2 . 16925 1 138 . 1 1 25 25 HIS CA C 13 54.8368 . . 1 . . . . 25 HIS CA . 16925 1 139 . 1 1 25 25 HIS CB C 13 36.0144 . . 1 . . . . 25 HIS CB . 16925 1 140 . 1 1 25 25 HIS CD2 C 13 117.5112 . . 1 . . . . 25 HIS CD2 . 16925 1 141 . 1 1 25 25 HIS N N 15 118.9291 . . 1 . . . . 25 HIS N . 16925 1 142 . 1 1 26 26 TYR H H 1 9.9506 . . 1 . . . . 26 TYR HN . 16925 1 143 . 1 1 26 26 TYR HD1 H 1 6.9686 . . 3 . . . . 26 TYR HD1 . 16925 1 144 . 1 1 26 26 TYR CA C 13 56.3312 . . 1 . . . . 26 TYR CA . 16925 1 145 . 1 1 26 26 TYR CB C 13 44.7298 . . 1 . . . . 26 TYR CB . 16925 1 146 . 1 1 26 26 TYR CD1 C 13 132.7493 . . 3 . . . . 26 TYR CD1 . 16925 1 147 . 1 1 26 26 TYR N N 15 118.7973 . . 1 . . . . 26 TYR N . 16925 1 148 . 1 1 27 27 THR H H 1 8.7194 . . 1 . . . . 27 THR HN . 16925 1 149 . 1 1 27 27 THR HG21 H 1 1.2330 . . 1 . . . . 27 THR HG21 . 16925 1 150 . 1 1 27 27 THR HG22 H 1 1.2330 . . 1 . . . . 27 THR HG21 . 16925 1 151 . 1 1 27 27 THR HG23 H 1 1.2330 . . 1 . . . . 27 THR HG21 . 16925 1 152 . 1 1 27 27 THR CA C 13 63.3710 . . 1 . . . . 27 THR CA . 16925 1 153 . 1 1 27 27 THR CB C 13 72.6045 . . 1 . . . . 27 THR CB . 16925 1 154 . 1 1 27 27 THR CG2 C 13 22.2070 . . 1 . . . . 27 THR CG2 . 16925 1 155 . 1 1 27 27 THR N N 15 117.0256 . . 1 . . . . 27 THR N . 16925 1 156 . 1 1 28 28 GLY H H 1 9.2799 . . 1 . . . . 28 GLY HN . 16925 1 157 . 1 1 28 28 GLY CA C 13 45.8801 . . 1 . . . . 28 GLY CA . 16925 1 158 . 1 1 28 28 GLY N N 15 115.4323 . . 1 . . . . 28 GLY N . 16925 1 159 . 1 1 29 29 MET H H 1 9.1845 . . 1 . . . . 29 MET HN . 16925 1 160 . 1 1 29 29 MET HE1 H 1 2.1090 . . 1 . . . . 29 MET HE1 . 16925 1 161 . 1 1 29 29 MET HE2 H 1 2.1090 . . 1 . . . . 29 MET HE1 . 16925 1 162 . 1 1 29 29 MET HE3 H 1 2.1090 . . 1 . . . . 29 MET HE1 . 16925 1 163 . 1 1 29 29 MET CA C 13 54.6106 . . 1 . . . . 29 MET CA . 16925 1 164 . 1 1 29 29 MET CB C 13 38.2639 . . 1 . . . . 29 MET CB . 16925 1 165 . 1 1 29 29 MET CE C 13 17.0901 . . 1 . . . . 29 MET CE . 16925 1 166 . 1 1 29 29 MET N N 15 125.7676 . . 1 . . . . 29 MET N . 16925 1 167 . 1 1 30 30 LEU H H 1 8.4959 . . 1 . . . . 30 LEU HN . 16925 1 168 . 1 1 30 30 LEU HD11 H 1 1.0630 . . 2 . . . . 30 LEU HD11 . 16925 1 169 . 1 1 30 30 LEU HD12 H 1 1.0630 . . 2 . . . . 30 LEU HD11 . 16925 1 170 . 1 1 30 30 LEU HD13 H 1 1.0630 . . 2 . . . . 30 LEU HD11 . 16925 1 171 . 1 1 30 30 LEU HD21 H 1 0.8640 . . 2 . . . . 30 LEU HD21 . 16925 1 172 . 1 1 30 30 LEU HD22 H 1 0.8640 . . 2 . . . . 30 LEU HD21 . 16925 1 173 . 1 1 30 30 LEU HD23 H 1 0.8640 . . 2 . . . . 30 LEU HD21 . 16925 1 174 . 1 1 30 30 LEU CA C 13 54.5557 . . 1 . . . . 30 LEU CA . 16925 1 175 . 1 1 30 30 LEU CB C 13 42.0877 . . 1 . . . . 30 LEU CB . 16925 1 176 . 1 1 30 30 LEU CD1 C 13 25.7920 . . 2 . . . . 30 LEU CD1 . 16925 1 177 . 1 1 30 30 LEU CD2 C 13 23.1980 . . 2 . . . . 30 LEU CD2 . 16925 1 178 . 1 1 30 30 LEU N N 15 119.3291 . . 1 . . . . 30 LEU N . 16925 1 179 . 1 1 31 31 GLU H H 1 9.0542 . . 1 . . . . 31 GLU HN . 16925 1 180 . 1 1 31 31 GLU CA C 13 60.1030 . . 1 . . . . 31 GLU CA . 16925 1 181 . 1 1 31 31 GLU CB C 13 30.2915 . . 1 . . . . 31 GLU CB . 16925 1 182 . 1 1 31 31 GLU N N 15 120.9279 . . 1 . . . . 31 GLU N . 16925 1 183 . 1 1 32 32 ASP H H 1 7.8473 . . 1 . . . . 32 ASP HN . 16925 1 184 . 1 1 32 32 ASP CA C 13 54.0056 . . 1 . . . . 32 ASP CA . 16925 1 185 . 1 1 32 32 ASP CB C 13 40.4452 . . 1 . . . . 32 ASP CB . 16925 1 186 . 1 1 32 32 ASP N N 15 115.5945 . . 1 . . . . 32 ASP N . 16925 1 187 . 1 1 33 33 GLY H H 1 8.2296 . . 1 . . . . 33 GLY HN . 16925 1 188 . 1 1 33 33 GLY CA C 13 45.3113 . . 1 . . . . 33 GLY CA . 16925 1 189 . 1 1 33 33 GLY N N 15 108.7127 . . 1 . . . . 33 GLY N . 16925 1 190 . 1 1 34 34 LYS H H 1 7.8699 . . 1 . . . . 34 LYS HN . 16925 1 191 . 1 1 34 34 LYS CA C 13 57.6787 . . 1 . . . . 34 LYS CA . 16925 1 192 . 1 1 34 34 LYS CB C 13 33.1954 . . 1 . . . . 34 LYS CB . 16925 1 193 . 1 1 34 34 LYS N N 15 122.0555 . . 1 . . . . 34 LYS N . 16925 1 194 . 1 1 35 35 LYS H H 1 8.5700 . . 1 . . . . 35 LYS HN . 16925 1 195 . 1 1 35 35 LYS CA C 13 57.1978 . . 1 . . . . 35 LYS CA . 16925 1 196 . 1 1 35 35 LYS CB C 13 33.2793 . . 1 . . . . 35 LYS CB . 16925 1 197 . 1 1 35 35 LYS N N 15 127.8191 . . 1 . . . . 35 LYS N . 16925 1 198 . 1 1 36 36 PHE H H 1 8.5344 . . 1 . . . . 36 PHE HN . 16925 1 199 . 1 1 36 36 PHE HD1 H 1 6.9686 . . 3 . . . . 36 PHE HD1 . 16925 1 200 . 1 1 36 36 PHE CA C 13 56.6901 . . 1 . . . . 36 PHE CA . 16925 1 201 . 1 1 36 36 PHE CB C 13 41.5646 . . 1 . . . . 36 PHE CB . 16925 1 202 . 1 1 36 36 PHE CD1 C 13 132.7493 . . 3 . . . . 36 PHE CD1 . 16925 1 203 . 1 1 36 36 PHE N N 15 121.2202 . . 1 . . . . 36 PHE N . 16925 1 204 . 1 1 37 37 ASP H H 1 6.8251 . . 1 . . . . 37 ASP HN . 16925 1 205 . 1 1 37 37 ASP CA C 13 55.1427 . . 1 . . . . 37 ASP CA . 16925 1 206 . 1 1 37 37 ASP CB C 13 44.7658 . . 1 . . . . 37 ASP CB . 16925 1 207 . 1 1 37 37 ASP N N 15 119.0342 . . 1 . . . . 37 ASP N . 16925 1 208 . 1 1 38 38 SER H H 1 8.2301 . . 1 . . . . 38 SER HN . 16925 1 209 . 1 1 38 38 SER CA C 13 59.9479 . . 1 . . . . 38 SER CA . 16925 1 210 . 1 1 38 38 SER CB C 13 65.1615 . . 1 . . . . 38 SER CB . 16925 1 211 . 1 1 38 38 SER N N 15 118.4654 . . 1 . . . . 38 SER N . 16925 1 212 . 1 1 39 39 SER H H 1 7.9707 . . 1 . . . . 39 SER HN . 16925 1 213 . 1 1 39 39 SER CA C 13 61.9735 . . 1 . . . . 39 SER CA . 16925 1 214 . 1 1 39 39 SER N N 15 124.8598 . . 1 . . . . 39 SER N . 16925 1 215 . 1 1 40 40 ARG H H 1 7.6194 . . 1 . . . . 40 ARG HN . 16925 1 216 . 1 1 40 40 ARG CA C 13 59.4070 . . 1 . . . . 40 ARG CA . 16925 1 217 . 1 1 40 40 ARG CB C 13 29.3096 . . 1 . . . . 40 ARG CB . 16925 1 218 . 1 1 40 40 ARG N N 15 124.3182 . . 1 . . . . 40 ARG N . 16925 1 219 . 1 1 41 41 ASP H H 1 7.2088 . . 1 . . . . 41 ASP HN . 16925 1 220 . 1 1 41 41 ASP CA C 13 56.8260 . . 1 . . . . 41 ASP CA . 16925 1 221 . 1 1 41 41 ASP CB C 13 40.6713 . . 1 . . . . 41 ASP CB . 16925 1 222 . 1 1 41 41 ASP N N 15 118.8163 . . 1 . . . . 41 ASP N . 16925 1 223 . 1 1 42 42 ARG H H 1 6.9215 . . 1 . . . . 42 ARG HN . 16925 1 224 . 1 1 42 42 ARG CA C 13 56.4539 . . 1 . . . . 42 ARG CA . 16925 1 225 . 1 1 42 42 ARG CB C 13 31.9306 . . 1 . . . . 42 ARG CB . 16925 1 226 . 1 1 42 42 ARG N N 15 115.2228 . . 1 . . . . 42 ARG N . 16925 1 227 . 1 1 43 43 ASN H H 1 7.8354 . . 1 . . . . 43 ASN HN . 16925 1 228 . 1 1 43 43 ASN CB C 13 38.0574 . . 1 . . . . 43 ASN CB . 16925 1 229 . 1 1 43 43 ASN N N 15 115.7681 . . 1 . . . . 43 ASN N . 16925 1 230 . 1 1 44 44 LYS H H 1 7.4062 . . 1 . . . . 44 LYS HN . 16925 1 231 . 1 1 44 44 LYS CA C 13 54.0113 . . 1 . . . . 44 LYS CA . 16925 1 232 . 1 1 44 44 LYS CB C 13 35.8846 . . 1 . . . . 44 LYS CB . 16925 1 233 . 1 1 44 44 LYS N N 15 115.9002 . . 1 . . . . 44 LYS N . 16925 1 234 . 1 1 45 45 PRO CA C 13 63.2991 . . 1 . . . . 45 PRO CA . 16925 1 235 . 1 1 45 45 PRO CB C 13 32.8366 . . 1 . . . . 45 PRO CB . 16925 1 236 . 1 1 46 46 PHE H H 1 9.2110 . . 1 . . . . 46 PHE HN . 16925 1 237 . 1 1 46 46 PHE HD1 H 1 7.3526 . . 3 . . . . 46 PHE HD1 . 16925 1 238 . 1 1 46 46 PHE CA C 13 57.1410 . . 1 . . . . 46 PHE CA . 16925 1 239 . 1 1 46 46 PHE CB C 13 43.5770 . . 1 . . . . 46 PHE CB . 16925 1 240 . 1 1 46 46 PHE CD1 C 13 131.5285 . . 3 . . . . 46 PHE CD1 . 16925 1 241 . 1 1 46 46 PHE N N 15 124.5662 . . 1 . . . . 46 PHE N . 16925 1 242 . 1 1 47 47 LYS H H 1 7.4372 . . 1 . . . . 47 LYS HN . 16925 1 243 . 1 1 47 47 LYS CA C 13 54.4838 . . 1 . . . . 47 LYS CA . 16925 1 244 . 1 1 47 47 LYS CB C 13 35.9479 . . 1 . . . . 47 LYS CB . 16925 1 245 . 1 1 47 47 LYS N N 15 124.6391 . . 1 . . . . 47 LYS N . 16925 1 246 . 1 1 48 48 PHE H H 1 8.0070 . . 1 . . . . 48 PHE HN . 16925 1 247 . 1 1 48 48 PHE HD1 H 1 6.9344 . . 3 . . . . 48 PHE HD1 . 16925 1 248 . 1 1 48 48 PHE CA C 13 56.0806 . . 1 . . . . 48 PHE CA . 16925 1 249 . 1 1 48 48 PHE CB C 13 41.9702 . . 1 . . . . 48 PHE CB . 16925 1 250 . 1 1 48 48 PHE CD1 C 13 133.0245 . . 3 . . . . 48 PHE CD1 . 16925 1 251 . 1 1 48 48 PHE N N 15 115.6412 . . 1 . . . . 48 PHE N . 16925 1 252 . 1 1 49 49 MET H H 1 9.2117 . . 1 . . . . 49 MET HN . 16925 1 253 . 1 1 49 49 MET HE1 H 1 2.0162 . . 1 . . . . 49 MET HE1 . 16925 1 254 . 1 1 49 49 MET HE2 H 1 2.0162 . . 1 . . . . 49 MET HE1 . 16925 1 255 . 1 1 49 49 MET HE3 H 1 2.0162 . . 1 . . . . 49 MET HE1 . 16925 1 256 . 1 1 49 49 MET CA C 13 54.83 . . 1 . . . . 49 MET CA . 16925 1 257 . 1 1 49 49 MET CB C 13 34.1740 . . 1 . . . . 49 MET CB . 16925 1 258 . 1 1 49 49 MET CE C 13 17.1307 . . 1 . . . . 49 MET CE . 16925 1 259 . 1 1 49 49 MET N N 15 123.1046 . . 1 . . . . 49 MET N . 16925 1 260 . 1 1 50 50 LEU H H 1 8.6448 . . 1 . . . . 50 LEU HN . 16925 1 261 . 1 1 50 50 LEU HD11 H 1 1.0620 . . 2 . . . . 50 LEU HD11 . 16925 1 262 . 1 1 50 50 LEU HD12 H 1 1.0620 . . 2 . . . . 50 LEU HD11 . 16925 1 263 . 1 1 50 50 LEU HD13 H 1 1.0620 . . 2 . . . . 50 LEU HD11 . 16925 1 264 . 1 1 50 50 LEU HD21 H 1 0.7460 . . 2 . . . . 50 LEU HD21 . 16925 1 265 . 1 1 50 50 LEU HD22 H 1 0.7460 . . 2 . . . . 50 LEU HD21 . 16925 1 266 . 1 1 50 50 LEU HD23 H 1 0.7460 . . 2 . . . . 50 LEU HD21 . 16925 1 267 . 1 1 50 50 LEU CA C 13 57.5963 . . 1 . . . . 50 LEU CA . 16925 1 268 . 1 1 50 50 LEU CB C 13 42.2031 . . 1 . . . . 50 LEU CB . 16925 1 269 . 1 1 50 50 LEU CD1 C 13 24.9950 . . 2 . . . . 50 LEU CD1 . 16925 1 270 . 1 1 50 50 LEU CD2 C 13 25.6240 . . 2 . . . . 50 LEU CD2 . 16925 1 271 . 1 1 50 50 LEU N N 15 131.7385 . . 1 . . . . 50 LEU N . 16925 1 272 . 1 1 51 51 GLY H H 1 10.0126 . . 1 . . . . 51 GLY HN . 16925 1 273 . 1 1 51 51 GLY CA C 13 45.9098 . . 1 . . . . 51 GLY CA . 16925 1 274 . 1 1 51 51 GLY N N 15 118.6287 . . 1 . . . . 51 GLY N . 16925 1 275 . 1 1 52 52 LYS H H 1 7.5724 . . 1 . . . . 52 LYS HN . 16925 1 276 . 1 1 52 52 LYS CA C 13 55.2568 . . 1 . . . . 52 LYS CA . 16925 1 277 . 1 1 52 52 LYS CB C 13 33.7658 . . 1 . . . . 52 LYS CB . 16925 1 278 . 1 1 52 52 LYS N N 15 119.4154 . . 1 . . . . 52 LYS N . 16925 1 279 . 1 1 53 53 GLN H H 1 9.0723 . . 1 . . . . 53 GLN HN . 16925 1 280 . 1 1 53 53 GLN CA C 13 57.5736 . . 1 . . . . 53 GLN CA . 16925 1 281 . 1 1 53 53 GLN CB C 13 26.6543 . . 1 . . . . 53 GLN CB . 16925 1 282 . 1 1 53 53 GLN N N 15 117.1882 . . 1 . . . . 53 GLN N . 16925 1 283 . 1 1 54 54 GLU H H 1 9.4068 . . 1 . . . . 54 GLU HN . 16925 1 284 . 1 1 54 54 GLU CA C 13 57.7008 . . 1 . . . . 54 GLU CA . 16925 1 285 . 1 1 54 54 GLU CB C 13 31.5533 . . 1 . . . . 54 GLU CB . 16925 1 286 . 1 1 54 54 GLU N N 15 117.6781 . . 1 . . . . 54 GLU N . 16925 1 287 . 1 1 55 55 VAL H H 1 6.8385 . . 1 . . . . 55 VAL HN . 16925 1 288 . 1 1 55 55 VAL HG11 H 1 0.0919 . . 2 . . . . 55 VAL HG11 . 16925 1 289 . 1 1 55 55 VAL HG12 H 1 0.0919 . . 2 . . . . 55 VAL HG11 . 16925 1 290 . 1 1 55 55 VAL HG13 H 1 0.0919 . . 2 . . . . 55 VAL HG11 . 16925 1 291 . 1 1 55 55 VAL HG21 H 1 0.1110 . . 2 . . . . 55 VAL HG21 . 16925 1 292 . 1 1 55 55 VAL HG22 H 1 0.1110 . . 2 . . . . 55 VAL HG21 . 16925 1 293 . 1 1 55 55 VAL HG23 H 1 0.1110 . . 2 . . . . 55 VAL HG21 . 16925 1 294 . 1 1 55 55 VAL CA C 13 57.8198 . . 1 . . . . 55 VAL CA . 16925 1 295 . 1 1 55 55 VAL CB C 13 36.0279 . . 1 . . . . 55 VAL CB . 16925 1 296 . 1 1 55 55 VAL CG1 C 13 21.7298 . . 2 . . . . 55 VAL CG1 . 16925 1 297 . 1 1 55 55 VAL CG2 C 13 17.8620 . . 2 . . . . 55 VAL CG2 . 16925 1 298 . 1 1 55 55 VAL N N 15 108.6941 . . 1 . . . . 55 VAL N . 16925 1 299 . 1 1 56 56 ILE H H 1 7.4487 . . 1 . . . . 56 ILE HN . 16925 1 300 . 1 1 56 56 ILE HD11 H 1 0.7700 . . 1 . . . . 56 ILE HD11 . 16925 1 301 . 1 1 56 56 ILE HD12 H 1 0.7700 . . 1 . . . . 56 ILE HD11 . 16925 1 302 . 1 1 56 56 ILE HD13 H 1 0.7700 . . 1 . . . . 56 ILE HD11 . 16925 1 303 . 1 1 56 56 ILE HG21 H 1 0.2580 . . 1 . . . . 56 ILE HG21 . 16925 1 304 . 1 1 56 56 ILE HG22 H 1 0.2580 . . 1 . . . . 56 ILE HG21 . 16925 1 305 . 1 1 56 56 ILE HG23 H 1 0.2580 . . 1 . . . . 56 ILE HG21 . 16925 1 306 . 1 1 56 56 ILE CA C 13 62.3288 . . 1 . . . . 56 ILE CA . 16925 1 307 . 1 1 56 56 ILE CB C 13 38.7737 . . 1 . . . . 56 ILE CB . 16925 1 308 . 1 1 56 56 ILE CD1 C 13 14.4280 . . 1 . . . . 56 ILE CD1 . 16925 1 309 . 1 1 56 56 ILE CG2 C 13 17.5270 . . 1 . . . . 56 ILE CG2 . 16925 1 310 . 1 1 56 56 ILE N N 15 111.8621 . . 1 . . . . 56 ILE N . 16925 1 311 . 1 1 57 57 ARG H H 1 8.6530 . . 1 . . . . 57 ARG HN . 16925 1 312 . 1 1 57 57 ARG CA C 13 60.1910 . . 1 . . . . 57 ARG CA . 16925 1 313 . 1 1 57 57 ARG CB C 13 31.0430 . . 1 . . . . 57 ARG CB . 16925 1 314 . 1 1 57 57 ARG N N 15 124.6315 . . 1 . . . . 57 ARG N . 16925 1 315 . 1 1 58 58 GLY H H 1 9.7032 . . 1 . . . . 58 GLY HN . 16925 1 316 . 1 1 58 58 GLY CA C 13 48.0612 . . 1 . . . . 58 GLY CA . 16925 1 317 . 1 1 58 58 GLY N N 15 102.18 . . 1 . . . . 58 GLY N . 16925 1 318 . 1 1 59 59 TRP H H 1 7.5565 . . 1 . . . . 59 TRP HN . 16925 1 319 . 1 1 59 59 TRP HD1 H 1 6.4020 . . 1 . . . . 59 TRP HD1 . 16925 1 320 . 1 1 59 59 TRP CA C 13 60.1121 . . 1 . . . . 59 TRP CA . 16925 1 321 . 1 1 59 59 TRP CB C 13 29.5054 . . 1 . . . . 59 TRP CB . 16925 1 322 . 1 1 59 59 TRP CD1 C 13 121.2526 . . 1 . . . . 59 TRP CD1 . 16925 1 323 . 1 1 59 59 TRP N N 15 120.1430 . . 1 . . . . 59 TRP N . 16925 1 324 . 1 1 60 60 GLU H H 1 7.2823 . . 1 . . . . 60 GLU HN . 16925 1 325 . 1 1 60 60 GLU CA C 13 61.4312 . . 1 . . . . 60 GLU CA . 16925 1 326 . 1 1 60 60 GLU CB C 13 29.7724 . . 1 . . . . 60 GLU CB . 16925 1 327 . 1 1 60 60 GLU N N 15 118.5002 . . 1 . . . . 60 GLU N . 16925 1 328 . 1 1 61 61 GLU H H 1 8.4026 . . 1 . . . . 61 GLU HN . 16925 1 329 . 1 1 61 61 GLU CA C 13 58.9974 . . 1 . . . . 61 GLU CA . 16925 1 330 . 1 1 61 61 GLU CB C 13 30.3832 . . 1 . . . . 61 GLU CB . 16925 1 331 . 1 1 61 61 GLU N N 15 114.1452 . . 1 . . . . 61 GLU N . 16925 1 332 . 1 1 62 62 GLY H H 1 7.9519 . . 1 . . . . 62 GLY HN . 16925 1 333 . 1 1 62 62 GLY CA C 13 47.6454 . . 1 . . . . 62 GLY CA . 16925 1 334 . 1 1 62 62 GLY N N 15 107.0715 . . 1 . . . . 62 GLY N . 16925 1 335 . 1 1 63 63 VAL H H 1 8.7197 . . 1 . . . . 63 VAL HN . 16925 1 336 . 1 1 63 63 VAL HG11 H 1 1.1060 . . 2 . . . . 63 VAL HG11 . 16925 1 337 . 1 1 63 63 VAL HG12 H 1 1.1060 . . 2 . . . . 63 VAL HG11 . 16925 1 338 . 1 1 63 63 VAL HG13 H 1 1.1060 . . 2 . . . . 63 VAL HG11 . 16925 1 339 . 1 1 63 63 VAL HG21 H 1 1.0310 . . 2 . . . . 63 VAL HG21 . 16925 1 340 . 1 1 63 63 VAL HG22 H 1 1.0310 . . 2 . . . . 63 VAL HG21 . 16925 1 341 . 1 1 63 63 VAL HG23 H 1 1.0310 . . 2 . . . . 63 VAL HG21 . 16925 1 342 . 1 1 63 63 VAL CA C 13 65.7936 . . 1 . . . . 63 VAL CA . 16925 1 343 . 1 1 63 63 VAL CB C 13 31.5381 . . 1 . . . . 63 VAL CB . 16925 1 344 . 1 1 63 63 VAL CG1 C 13 22.6650 . . 2 . . . . 63 VAL CG1 . 16925 1 345 . 1 1 63 63 VAL CG2 C 13 23.9208 . . 2 . . . . 63 VAL CG2 . 16925 1 346 . 1 1 63 63 VAL N N 15 120.8858 . . 1 . . . . 63 VAL N . 16925 1 347 . 1 1 64 64 ALA H H 1 7.1352 . . 1 . . . . 64 ALA HN . 16925 1 348 . 1 1 64 64 ALA HB1 H 1 1.5880 . . 1 . . . . 64 ALA HB1 . 16925 1 349 . 1 1 64 64 ALA HB2 H 1 1.5880 . . 1 . . . . 64 ALA HB1 . 16925 1 350 . 1 1 64 64 ALA HB3 H 1 1.5880 . . 1 . . . . 64 ALA HB1 . 16925 1 351 . 1 1 64 64 ALA CA C 13 54.8972 . . 1 . . . . 64 ALA CA . 16925 1 352 . 1 1 64 64 ALA CB C 13 19.1777 . . 1 . . . . 64 ALA CB . 16925 1 353 . 1 1 64 64 ALA N N 15 117.2813 . . 1 . . . . 64 ALA N . 16925 1 354 . 1 1 65 65 GLN H H 1 7.1648 . . 1 . . . . 65 GLN HN . 16925 1 355 . 1 1 65 65 GLN CA C 13 55.7916 . . 1 . . . . 65 GLN CA . 16925 1 356 . 1 1 65 65 GLN CB C 13 30.4882 . . 1 . . . . 65 GLN CB . 16925 1 357 . 1 1 65 65 GLN N N 15 112.4383 . . 1 . . . . 65 GLN N . 16925 1 358 . 1 1 66 66 MET H H 1 7.9870 . . 1 . . . . 66 MET HN . 16925 1 359 . 1 1 66 66 MET HE1 H 1 1.9099 . . 1 . . . . 66 MET HE1 . 16925 1 360 . 1 1 66 66 MET HE2 H 1 1.9099 . . 1 . . . . 66 MET HE1 . 16925 1 361 . 1 1 66 66 MET HE3 H 1 1.9099 . . 1 . . . . 66 MET HE1 . 16925 1 362 . 1 1 66 66 MET CA C 13 55.5278 . . 1 . . . . 66 MET CA . 16925 1 363 . 1 1 66 66 MET CB C 13 36.0627 . . 1 . . . . 66 MET CB . 16925 1 364 . 1 1 66 66 MET CE C 13 16.9293 . . 1 . . . . 66 MET CE . 16925 1 365 . 1 1 66 66 MET N N 15 122.6616 . . 1 . . . . 66 MET N . 16925 1 366 . 1 1 67 67 SER H H 1 8.2047 . . 1 . . . . 67 SER HN . 16925 1 367 . 1 1 67 67 SER CA C 13 54.9427 . . 1 . . . . 67 SER CA . 16925 1 368 . 1 1 67 67 SER CB C 13 62.4402 . . 1 . . . . 67 SER CB . 16925 1 369 . 1 1 67 67 SER N N 15 107.8012 . . 1 . . . . 67 SER N . 16925 1 370 . 1 1 68 68 VAL H H 1 7.6658 . . 1 . . . . 68 VAL HN . 16925 1 371 . 1 1 68 68 VAL HG11 H 1 0.8570 . . 2 . . . . 68 VAL HG11 . 16925 1 372 . 1 1 68 68 VAL HG12 H 1 0.8570 . . 2 . . . . 68 VAL HG11 . 16925 1 373 . 1 1 68 68 VAL HG13 H 1 0.8570 . . 2 . . . . 68 VAL HG11 . 16925 1 374 . 1 1 68 68 VAL HG21 H 1 0.8734 . . 2 . . . . 68 VAL HG21 . 16925 1 375 . 1 1 68 68 VAL HG22 H 1 0.8734 . . 2 . . . . 68 VAL HG21 . 16925 1 376 . 1 1 68 68 VAL HG23 H 1 0.8734 . . 2 . . . . 68 VAL HG21 . 16925 1 377 . 1 1 68 68 VAL CA C 13 67.4370 . . 1 . . . . 68 VAL CA . 16925 1 378 . 1 1 68 68 VAL CB C 13 31.9871 . . 1 . . . . 68 VAL CB . 16925 1 379 . 1 1 68 68 VAL CG1 C 13 21.5710 . . 2 . . . . 68 VAL CG1 . 16925 1 380 . 1 1 68 68 VAL CG2 C 13 23.3168 . . 2 . . . . 68 VAL CG2 . 16925 1 381 . 1 1 68 68 VAL N N 15 119.4253 . . 1 . . . . 68 VAL N . 16925 1 382 . 1 1 69 69 GLY H H 1 8.8659 . . 1 . . . . 69 GLY HN . 16925 1 383 . 1 1 69 69 GLY CA C 13 44.8455 . . 1 . . . . 69 GLY CA . 16925 1 384 . 1 1 69 69 GLY N N 15 117.1188 . . 1 . . . . 69 GLY N . 16925 1 385 . 1 1 70 70 GLN H H 1 8.6253 . . 1 . . . . 70 GLN HN . 16925 1 386 . 1 1 70 70 GLN CA C 13 56.1877 . . 1 . . . . 70 GLN CA . 16925 1 387 . 1 1 70 70 GLN CB C 13 30.9652 . . 1 . . . . 70 GLN CB . 16925 1 388 . 1 1 70 70 GLN N N 15 123.4315 . . 1 . . . . 70 GLN N . 16925 1 389 . 1 1 71 71 ARG H H 1 8.8148 . . 1 . . . . 71 ARG HN . 16925 1 390 . 1 1 71 71 ARG CA C 13 54.2927 . . 1 . . . . 71 ARG CA . 16925 1 391 . 1 1 71 71 ARG CB C 13 34.1982 . . 1 . . . . 71 ARG CB . 16925 1 392 . 1 1 71 71 ARG N N 15 124.8510 . . 1 . . . . 71 ARG N . 16925 1 393 . 1 1 72 72 ALA H H 1 9.9492 . . 1 . . . . 72 ALA HN . 16925 1 394 . 1 1 72 72 ALA HB1 H 1 1.3080 . . 1 . . . . 72 ALA HB1 . 16925 1 395 . 1 1 72 72 ALA HB2 H 1 1.3080 . . 1 . . . . 72 ALA HB1 . 16925 1 396 . 1 1 72 72 ALA HB3 H 1 1.3080 . . 1 . . . . 72 ALA HB1 . 16925 1 397 . 1 1 72 72 ALA CA C 13 51.5097 . . 1 . . . . 72 ALA CA . 16925 1 398 . 1 1 72 72 ALA CB C 13 24.0337 . . 1 . . . . 72 ALA CB . 16925 1 399 . 1 1 72 72 ALA N N 15 131.2936 . . 1 . . . . 72 ALA N . 16925 1 400 . 1 1 73 73 LYS H H 1 9.2312 . . 1 . . . . 73 LYS HN . 16925 1 401 . 1 1 73 73 LYS CA C 13 55.1608 . . 1 . . . . 73 LYS CA . 16925 1 402 . 1 1 73 73 LYS CB C 13 34.8284 . . 1 . . . . 73 LYS CB . 16925 1 403 . 1 1 73 73 LYS N N 15 120.9588 . . 1 . . . . 73 LYS N . 16925 1 404 . 1 1 74 74 LEU H H 1 9.9977 . . 1 . . . . 74 LEU HN . 16925 1 405 . 1 1 74 74 LEU HD11 H 1 0.7340 . . 2 . . . . 74 LEU HD11 . 16925 1 406 . 1 1 74 74 LEU HD12 H 1 0.7340 . . 2 . . . . 74 LEU HD11 . 16925 1 407 . 1 1 74 74 LEU HD13 H 1 0.7340 . . 2 . . . . 74 LEU HD11 . 16925 1 408 . 1 1 74 74 LEU HD21 H 1 0.7040 . . 2 . . . . 74 LEU HD21 . 16925 1 409 . 1 1 74 74 LEU HD22 H 1 0.7040 . . 2 . . . . 74 LEU HD21 . 16925 1 410 . 1 1 74 74 LEU HD23 H 1 0.7040 . . 2 . . . . 74 LEU HD21 . 16925 1 411 . 1 1 74 74 LEU CA C 13 53.6073 . . 1 . . . . 74 LEU CA . 16925 1 412 . 1 1 74 74 LEU CB C 13 44.1998 . . 1 . . . . 74 LEU CB . 16925 1 413 . 1 1 74 74 LEU CD1 C 13 25.3110 . . 2 . . . . 74 LEU CD1 . 16925 1 414 . 1 1 74 74 LEU CD2 C 13 25.6269 . . 2 . . . . 74 LEU CD2 . 16925 1 415 . 1 1 74 74 LEU N N 15 130.5629 . . 1 . . . . 74 LEU N . 16925 1 416 . 1 1 75 75 THR H H 1 8.8894 . . 1 . . . . 75 THR HN . 16925 1 417 . 1 1 75 75 THR HG21 H 1 0.8360 . . 1 . . . . 75 THR HG21 . 16925 1 418 . 1 1 75 75 THR HG22 H 1 0.8360 . . 1 . . . . 75 THR HG21 . 16925 1 419 . 1 1 75 75 THR HG23 H 1 0.8360 . . 1 . . . . 75 THR HG21 . 16925 1 420 . 1 1 75 75 THR CA C 13 63.6690 . . 1 . . . . 75 THR CA . 16925 1 421 . 1 1 75 75 THR CB C 13 69.1978 . . 1 . . . . 75 THR CB . 16925 1 422 . 1 1 75 75 THR CG2 C 13 21.5510 . . 1 . . . . 75 THR CG2 . 16925 1 423 . 1 1 75 75 THR N N 15 122.0034 . . 1 . . . . 75 THR N . 16925 1 424 . 1 1 76 76 ILE H H 1 9.8820 . . 1 . . . . 76 ILE HN . 16925 1 425 . 1 1 76 76 ILE HD11 H 1 0.8300 . . 1 . . . . 76 ILE HD11 . 16925 1 426 . 1 1 76 76 ILE HD12 H 1 0.8300 . . 1 . . . . 76 ILE HD11 . 16925 1 427 . 1 1 76 76 ILE HD13 H 1 0.8300 . . 1 . . . . 76 ILE HD11 . 16925 1 428 . 1 1 76 76 ILE HG21 H 1 1.1660 . . 1 . . . . 76 ILE HG21 . 16925 1 429 . 1 1 76 76 ILE HG22 H 1 1.1660 . . 1 . . . . 76 ILE HG21 . 16925 1 430 . 1 1 76 76 ILE HG23 H 1 1.1660 . . 1 . . . . 76 ILE HG21 . 16925 1 431 . 1 1 76 76 ILE CA C 13 61.2864 . . 1 . . . . 76 ILE CA . 16925 1 432 . 1 1 76 76 ILE CB C 13 41.7286 . . 1 . . . . 76 ILE CB . 16925 1 433 . 1 1 76 76 ILE CD1 C 13 14.8430 . . 1 . . . . 76 ILE CD1 . 16925 1 434 . 1 1 76 76 ILE CG2 C 13 20.6530 . . 1 . . . . 76 ILE CG2 . 16925 1 435 . 1 1 76 76 ILE N N 15 130.0079 . . 1 . . . . 76 ILE N . 16925 1 436 . 1 1 77 77 SER H H 1 8.6377 . . 1 . . . . 77 SER HN . 16925 1 437 . 1 1 77 77 SER CA C 13 58.0818 . . 1 . . . . 77 SER CA . 16925 1 438 . 1 1 77 77 SER CB C 13 62.9678 . . 1 . . . . 77 SER CB . 16925 1 439 . 1 1 77 77 SER N N 15 123.4644 . . 1 . . . . 77 SER N . 16925 1 440 . 1 1 78 78 PRO CA C 13 66.1641 . . 1 . . . . 78 PRO CA . 16925 1 441 . 1 1 78 78 PRO CB C 13 39.84 . . 1 . . . . 78 PRO CB . 16925 1 442 . 1 1 79 79 ASP H H 1 8.8239 . . 1 . . . . 79 ASP HN . 16925 1 443 . 1 1 79 79 ASP CA C 13 56.7096 . . 1 . . . . 79 ASP CA . 16925 1 444 . 1 1 79 79 ASP CB C 13 39.8435 . . 1 . . . . 79 ASP CB . 16925 1 445 . 1 1 79 79 ASP N N 15 116.0968 . . 1 . . . . 79 ASP N . 16925 1 446 . 1 1 80 80 TYR H H 1 8.1203 . . 1 . . . . 80 TYR HN . 16925 1 447 . 1 1 80 80 TYR HD1 H 1 6.7199 . . 3 . . . . 80 TYR HD1 . 16925 1 448 . 1 1 80 80 TYR CA C 13 58.0383 . . 1 . . . . 80 TYR CA . 16925 1 449 . 1 1 80 80 TYR CB C 13 39.4668 . . 1 . . . . 80 TYR CB . 16925 1 450 . 1 1 80 80 TYR CD1 C 13 131.3606 . . 3 . . . . 80 TYR CD1 . 16925 1 451 . 1 1 80 80 TYR N N 15 121.1132 . . 1 . . . . 80 TYR N . 16925 1 452 . 1 1 81 81 ALA H H 1 7.8141 . . 1 . . . . 81 ALA HN . 16925 1 453 . 1 1 81 81 ALA HB1 H 1 1.4640 . . 1 . . . . 81 ALA HB1 . 16925 1 454 . 1 1 81 81 ALA HB2 H 1 1.4640 . . 1 . . . . 81 ALA HB1 . 16925 1 455 . 1 1 81 81 ALA HB3 H 1 1.4640 . . 1 . . . . 81 ALA HB1 . 16925 1 456 . 1 1 81 81 ALA CA C 13 52.0889 . . 1 . . . . 81 ALA CA . 16925 1 457 . 1 1 81 81 ALA CB C 13 19.8013 . . 1 . . . . 81 ALA CB . 16925 1 458 . 1 1 81 81 ALA N N 15 125.8383 . . 1 . . . . 81 ALA N . 16925 1 459 . 1 1 82 82 TYR H H 1 9.3087 . . 1 . . . . 82 TYR HN . 16925 1 460 . 1 1 82 82 TYR HD1 H 1 7.0848 . . 3 . . . . 82 TYR HD1 . 16925 1 461 . 1 1 82 82 TYR CA C 13 59.2123 . . 1 . . . . 82 TYR CA . 16925 1 462 . 1 1 82 82 TYR CB C 13 38.4200 . . 1 . . . . 82 TYR CB . 16925 1 463 . 1 1 82 82 TYR CD1 C 13 132.9783 . . 3 . . . . 82 TYR CD1 . 16925 1 464 . 1 1 82 82 TYR N N 15 122.0959 . . 1 . . . . 82 TYR N . 16925 1 465 . 1 1 83 83 GLY H H 1 8.5460 . . 1 . . . . 83 GLY HN . 16925 1 466 . 1 1 83 83 GLY CA C 13 47.2432 . . 1 . . . . 83 GLY CA . 16925 1 467 . 1 1 83 83 GLY N N 15 108.4897 . . 1 . . . . 83 GLY N . 16925 1 468 . 1 1 84 84 ALA HB1 H 1 1.4450 . . 1 . . . . 84 ALA HB1 . 16925 1 469 . 1 1 84 84 ALA HB2 H 1 1.4450 . . 1 . . . . 84 ALA HB1 . 16925 1 470 . 1 1 84 84 ALA HB3 H 1 1.4450 . . 1 . . . . 84 ALA HB1 . 16925 1 471 . 1 1 84 84 ALA CA C 13 53.8710 . . 1 . . . . 84 ALA CA . 16925 1 472 . 1 1 84 84 ALA CB C 13 19.7207 . . 1 . . . . 84 ALA CB . 16925 1 473 . 1 1 85 85 THR H H 1 7.9528 . . 1 . . . . 85 THR HN . 16925 1 474 . 1 1 85 85 THR HG21 H 1 1.2500 . . 1 . . . . 85 THR HG21 . 16925 1 475 . 1 1 85 85 THR HG22 H 1 1.2500 . . 1 . . . . 85 THR HG21 . 16925 1 476 . 1 1 85 85 THR HG23 H 1 1.2500 . . 1 . . . . 85 THR HG21 . 16925 1 477 . 1 1 85 85 THR CA C 13 64.4184 . . 1 . . . . 85 THR CA . 16925 1 478 . 1 1 85 85 THR CB C 13 69.7243 . . 1 . . . . 85 THR CB . 16925 1 479 . 1 1 85 85 THR CG2 C 13 21.8620 . . 1 . . . . 85 THR CG2 . 16925 1 480 . 1 1 85 85 THR N N 15 109.5891 . . 1 . . . . 85 THR N . 16925 1 481 . 1 1 86 86 GLY H H 1 7.3560 . . 1 . . . . 86 GLY HN . 16925 1 482 . 1 1 86 86 GLY CA C 13 45.5261 . . 1 . . . . 86 GLY CA . 16925 1 483 . 1 1 86 86 GLY N N 15 107.1084 . . 1 . . . . 86 GLY N . 16925 1 484 . 1 1 87 87 HIS H H 1 8.8087 . . 1 . . . . 87 HIS HN . 16925 1 485 . 1 1 87 87 HIS HD2 H 1 6.5253 . . 1 . . . . 87 HIS HD2 . 16925 1 486 . 1 1 87 87 HIS CA C 13 53.3949 . . 1 . . . . 87 HIS CA . 16925 1 487 . 1 1 87 87 HIS CB C 13 32.8489 . . 1 . . . . 87 HIS CB . 16925 1 488 . 1 1 87 87 HIS CD2 C 13 118.4186 . . 1 . . . . 87 HIS CD2 . 16925 1 489 . 1 1 87 87 HIS N N 15 122.0641 . . 1 . . . . 87 HIS N . 16925 1 490 . 1 1 89 89 GLY CA C 13 45.6570 . . 1 . . . . 89 GLY CA . 16925 1 491 . 1 1 90 90 ILE H H 1 8.1170 . . 1 . . . . 90 ILE HN . 16925 1 492 . 1 1 90 90 ILE HD11 H 1 0.6670 . . 1 . . . . 90 ILE HD11 . 16925 1 493 . 1 1 90 90 ILE HD12 H 1 0.6670 . . 1 . . . . 90 ILE HD11 . 16925 1 494 . 1 1 90 90 ILE HD13 H 1 0.6670 . . 1 . . . . 90 ILE HD11 . 16925 1 495 . 1 1 90 90 ILE HG21 H 1 0.8630 . . 1 . . . . 90 ILE HG21 . 16925 1 496 . 1 1 90 90 ILE HG22 H 1 0.8630 . . 1 . . . . 90 ILE HG21 . 16925 1 497 . 1 1 90 90 ILE HG23 H 1 0.8630 . . 1 . . . . 90 ILE HG21 . 16925 1 498 . 1 1 90 90 ILE CA C 13 63.2462 . . 1 . . . . 90 ILE CA . 16925 1 499 . 1 1 90 90 ILE CB C 13 42.0337 . . 1 . . . . 90 ILE CB . 16925 1 500 . 1 1 90 90 ILE CD1 C 13 12.5810 . . 1 . . . . 90 ILE CD1 . 16925 1 501 . 1 1 90 90 ILE CG2 C 13 17.6870 . . 1 . . . . 90 ILE CG2 . 16925 1 502 . 1 1 90 90 ILE N N 15 118.3170 . . 1 . . . . 90 ILE N . 16925 1 503 . 1 1 91 91 ILE H H 1 8.2720 . . 1 . . . . 91 ILE HN . 16925 1 504 . 1 1 91 91 ILE HD11 H 1 -0.1620 . . 1 . . . . 91 ILE HD11 . 16925 1 505 . 1 1 91 91 ILE HD12 H 1 -0.1620 . . 1 . . . . 91 ILE HD11 . 16925 1 506 . 1 1 91 91 ILE HD13 H 1 -0.1620 . . 1 . . . . 91 ILE HD11 . 16925 1 507 . 1 1 91 91 ILE HG21 H 1 0.8960 . . 1 . . . . 91 ILE HG21 . 16925 1 508 . 1 1 91 91 ILE HG22 H 1 0.8960 . . 1 . . . . 91 ILE HG21 . 16925 1 509 . 1 1 91 91 ILE HG23 H 1 0.8960 . . 1 . . . . 91 ILE HG21 . 16925 1 510 . 1 1 91 91 ILE CA C 13 56.8634 . . 1 . . . . 91 ILE CA . 16925 1 511 . 1 1 91 91 ILE CB C 13 41.2552 . . 1 . . . . 91 ILE CB . 16925 1 512 . 1 1 91 91 ILE CD1 C 13 11.6910 . . 1 . . . . 91 ILE CD1 . 16925 1 513 . 1 1 91 91 ILE CG2 C 13 17.7810 . . 1 . . . . 91 ILE CG2 . 16925 1 514 . 1 1 91 91 ILE N N 15 119.7542 . . 1 . . . . 91 ILE N . 16925 1 515 . 1 1 93 93 PRO CA C 13 63.9787 . . 1 . . . . 93 PRO CA . 16925 1 516 . 1 1 93 93 PRO CB C 13 33.7152 . . 1 . . . . 93 PRO CB . 16925 1 517 . 1 1 94 94 HIS H H 1 7.9487 . . 1 . . . . 94 HIS HN . 16925 1 518 . 1 1 94 94 HIS HD2 H 1 6.9204 . . 1 . . . . 94 HIS HD2 . 16925 1 519 . 1 1 94 94 HIS CA C 13 57.5804 . . 1 . . . . 94 HIS CA . 16925 1 520 . 1 1 94 94 HIS CB C 13 28.4174 . . 1 . . . . 94 HIS CB . 16925 1 521 . 1 1 94 94 HIS CD2 C 13 119.9108 . . 1 . . . . 94 HIS CD2 . 16925 1 522 . 1 1 94 94 HIS N N 15 116.0572 . . 1 . . . . 94 HIS N . 16925 1 523 . 1 1 95 95 ALA H H 1 7.7248 . . 1 . . . . 95 ALA HN . 16925 1 524 . 1 1 95 95 ALA HB1 H 1 1.2860 . . 1 . . . . 95 ALA HB1 . 16925 1 525 . 1 1 95 95 ALA HB2 H 1 1.2860 . . 1 . . . . 95 ALA HB1 . 16925 1 526 . 1 1 95 95 ALA HB3 H 1 1.2860 . . 1 . . . . 95 ALA HB1 . 16925 1 527 . 1 1 95 95 ALA CA C 13 53.0847 . . 1 . . . . 95 ALA CA . 16925 1 528 . 1 1 95 95 ALA CB C 13 21.0739 . . 1 . . . . 95 ALA CB . 16925 1 529 . 1 1 95 95 ALA N N 15 122.2453 . . 1 . . . . 95 ALA N . 16925 1 530 . 1 1 96 96 THR H H 1 8.4739 . . 1 . . . . 96 THR HN . 16925 1 531 . 1 1 96 96 THR HG21 H 1 1.0560 . . 1 . . . . 96 THR HG21 . 16925 1 532 . 1 1 96 96 THR HG22 H 1 1.0560 . . 1 . . . . 96 THR HG21 . 16925 1 533 . 1 1 96 96 THR HG23 H 1 1.0560 . . 1 . . . . 96 THR HG21 . 16925 1 534 . 1 1 96 96 THR CA C 13 64.0251 . . 1 . . . . 96 THR CA . 16925 1 535 . 1 1 96 96 THR CB C 13 69.8816 . . 1 . . . . 96 THR CB . 16925 1 536 . 1 1 96 96 THR CG2 C 13 21.0910 . . 1 . . . . 96 THR CG2 . 16925 1 537 . 1 1 96 96 THR N N 15 123.0381 . . 1 . . . . 96 THR N . 16925 1 538 . 1 1 97 97 LEU H H 1 8.7613 . . 1 . . . . 97 LEU HN . 16925 1 539 . 1 1 97 97 LEU HD11 H 1 1.2420 . . 2 . . . . 97 LEU HD11 . 16925 1 540 . 1 1 97 97 LEU HD12 H 1 1.2420 . . 2 . . . . 97 LEU HD11 . 16925 1 541 . 1 1 97 97 LEU HD13 H 1 1.2420 . . 2 . . . . 97 LEU HD11 . 16925 1 542 . 1 1 97 97 LEU HD21 H 1 0.8500 . . 2 . . . . 97 LEU HD21 . 16925 1 543 . 1 1 97 97 LEU HD22 H 1 0.8500 . . 2 . . . . 97 LEU HD21 . 16925 1 544 . 1 1 97 97 LEU HD23 H 1 0.8500 . . 2 . . . . 97 LEU HD21 . 16925 1 545 . 1 1 97 97 LEU CA C 13 53.2839 . . 1 . . . . 97 LEU CA . 16925 1 546 . 1 1 97 97 LEU CB C 13 46.8556 . . 1 . . . . 97 LEU CB . 16925 1 547 . 1 1 97 97 LEU CD1 C 13 27.5360 . . 2 . . . . 97 LEU CD1 . 16925 1 548 . 1 1 97 97 LEU CD2 C 13 23.6850 . . 2 . . . . 97 LEU CD2 . 16925 1 549 . 1 1 97 97 LEU N N 15 125.1095 . . 1 . . . . 97 LEU N . 16925 1 550 . 1 1 98 98 VAL H H 1 8.7252 . . 1 . . . . 98 VAL HN . 16925 1 551 . 1 1 98 98 VAL HG11 H 1 0.8280 . . 2 . . . . 98 VAL HG11 . 16925 1 552 . 1 1 98 98 VAL HG12 H 1 0.8280 . . 2 . . . . 98 VAL HG11 . 16925 1 553 . 1 1 98 98 VAL HG13 H 1 0.8280 . . 2 . . . . 98 VAL HG11 . 16925 1 554 . 1 1 98 98 VAL HG21 H 1 0.9060 . . 2 . . . . 98 VAL HG21 . 16925 1 555 . 1 1 98 98 VAL HG22 H 1 0.9060 . . 2 . . . . 98 VAL HG21 . 16925 1 556 . 1 1 98 98 VAL HG23 H 1 0.9060 . . 2 . . . . 98 VAL HG21 . 16925 1 557 . 1 1 98 98 VAL CA C 13 61.0431 . . 1 . . . . 98 VAL CA . 16925 1 558 . 1 1 98 98 VAL CB C 13 34.8593 . . 1 . . . . 98 VAL CB . 16925 1 559 . 1 1 98 98 VAL CG1 C 13 21.3250 . . 2 . . . . 98 VAL CG1 . 16925 1 560 . 1 1 98 98 VAL CG2 C 13 21.0603 . . 2 . . . . 98 VAL CG2 . 16925 1 561 . 1 1 98 98 VAL N N 15 121.2844 . . 1 . . . . 98 VAL N . 16925 1 562 . 1 1 99 99 PHE H H 1 9.7282 . . 1 . . . . 99 PHE HN . 16925 1 563 . 1 1 99 99 PHE HD1 H 1 7.0419 . . 3 . . . . 99 PHE HD1 . 16925 1 564 . 1 1 99 99 PHE CA C 13 55.5858 . . 1 . . . . 99 PHE CA . 16925 1 565 . 1 1 99 99 PHE CB C 13 43.8414 . . 1 . . . . 99 PHE CB . 16925 1 566 . 1 1 99 99 PHE CD1 C 13 131.5109 . . 3 . . . . 99 PHE CD1 . 16925 1 567 . 1 1 99 99 PHE N N 15 123.7000 . . 1 . . . . 99 PHE N . 16925 1 568 . 1 1 100 100 ASP H H 1 8.7803 . . 1 . . . . 100 ASP HN . 16925 1 569 . 1 1 100 100 ASP CA C 13 53.1775 . . 1 . . . . 100 ASP CA . 16925 1 570 . 1 1 100 100 ASP CB C 13 42.7861 . . 1 . . . . 100 ASP CB . 16925 1 571 . 1 1 100 100 ASP N N 15 124.5824 . . 1 . . . . 100 ASP N . 16925 1 572 . 1 1 101 101 VAL H H 1 9.5294 . . 1 . . . . 101 VAL HN . 16925 1 573 . 1 1 101 101 VAL HG11 H 1 0.7530 . . 2 . . . . 101 VAL HG11 . 16925 1 574 . 1 1 101 101 VAL HG12 H 1 0.7530 . . 2 . . . . 101 VAL HG11 . 16925 1 575 . 1 1 101 101 VAL HG13 H 1 0.7530 . . 2 . . . . 101 VAL HG11 . 16925 1 576 . 1 1 101 101 VAL HG21 H 1 0.7140 . . 2 . . . . 101 VAL HG21 . 16925 1 577 . 1 1 101 101 VAL HG22 H 1 0.7140 . . 2 . . . . 101 VAL HG21 . 16925 1 578 . 1 1 101 101 VAL HG23 H 1 0.7140 . . 2 . . . . 101 VAL HG21 . 16925 1 579 . 1 1 101 101 VAL CA C 13 61.4288 . . 1 . . . . 101 VAL CA . 16925 1 580 . 1 1 101 101 VAL CB C 13 35.8915 . . 1 . . . . 101 VAL CB . 16925 1 581 . 1 1 101 101 VAL CG1 C 13 21.1210 . . 2 . . . . 101 VAL CG1 . 16925 1 582 . 1 1 101 101 VAL CG2 C 13 22.6720 . . 2 . . . . 101 VAL CG2 . 16925 1 583 . 1 1 101 101 VAL N N 15 126.5389 . . 1 . . . . 101 VAL N . 16925 1 584 . 1 1 102 102 GLU H H 1 9.2930 . . 1 . . . . 102 GLU HN . 16925 1 585 . 1 1 102 102 GLU CA C 13 54.3765 . . 1 . . . . 102 GLU CA . 16925 1 586 . 1 1 102 102 GLU CB C 13 34.2997 . . 1 . . . . 102 GLU CB . 16925 1 587 . 1 1 102 102 GLU N N 15 128.5801 . . 1 . . . . 102 GLU N . 16925 1 588 . 1 1 103 103 LEU H H 1 8.6329 . . 1 . . . . 103 LEU HN . 16925 1 589 . 1 1 103 103 LEU HD11 H 1 0.7940 . . 2 . . . . 103 LEU HD11 . 16925 1 590 . 1 1 103 103 LEU HD12 H 1 0.7940 . . 2 . . . . 103 LEU HD11 . 16925 1 591 . 1 1 103 103 LEU HD13 H 1 0.7940 . . 2 . . . . 103 LEU HD11 . 16925 1 592 . 1 1 103 103 LEU HD21 H 1 0.6580 . . 2 . . . . 103 LEU HD21 . 16925 1 593 . 1 1 103 103 LEU HD22 H 1 0.6580 . . 2 . . . . 103 LEU HD21 . 16925 1 594 . 1 1 103 103 LEU HD23 H 1 0.6580 . . 2 . . . . 103 LEU HD21 . 16925 1 595 . 1 1 103 103 LEU CA C 13 54.5292 . . 1 . . . . 103 LEU CA . 16925 1 596 . 1 1 103 103 LEU CB C 13 41.8201 . . 1 . . . . 103 LEU CB . 16925 1 597 . 1 1 103 103 LEU CD1 C 13 23.2050 . . 2 . . . . 103 LEU CD1 . 16925 1 598 . 1 1 103 103 LEU CD2 C 13 26.1080 . . 2 . . . . 103 LEU CD2 . 16925 1 599 . 1 1 103 103 LEU N N 15 128.4827 . . 1 . . . . 103 LEU N . 16925 1 600 . 1 1 104 104 LEU H H 1 9.0326 . . 1 . . . . 104 LEU HN . 16925 1 601 . 1 1 104 104 LEU HD11 H 1 0.6960 . . 2 . . . . 104 LEU HD11 . 16925 1 602 . 1 1 104 104 LEU HD12 H 1 0.6960 . . 2 . . . . 104 LEU HD11 . 16925 1 603 . 1 1 104 104 LEU HD13 H 1 0.6960 . . 2 . . . . 104 LEU HD11 . 16925 1 604 . 1 1 104 104 LEU HD21 H 1 0.8300 . . 2 . . . . 104 LEU HD21 . 16925 1 605 . 1 1 104 104 LEU HD22 H 1 0.8300 . . 2 . . . . 104 LEU HD21 . 16925 1 606 . 1 1 104 104 LEU HD23 H 1 0.8300 . . 2 . . . . 104 LEU HD21 . 16925 1 607 . 1 1 104 104 LEU CA C 13 57.6407 . . 1 . . . . 104 LEU CA . 16925 1 608 . 1 1 104 104 LEU CB C 13 43.3727 . . 1 . . . . 104 LEU CB . 16925 1 609 . 1 1 104 104 LEU CD1 C 13 26.2520 . . 2 . . . . 104 LEU CD1 . 16925 1 610 . 1 1 104 104 LEU CD2 C 13 22.4860 . . 2 . . . . 104 LEU CD2 . 16925 1 611 . 1 1 104 104 LEU N N 15 128.9078 . . 1 . . . . 104 LEU N . 16925 1 612 . 1 1 105 105 LYS H H 1 7.6510 . . 1 . . . . 105 LYS HN . 16925 1 613 . 1 1 105 105 LYS CA C 13 55.8568 . . 1 . . . . 105 LYS CA . 16925 1 614 . 1 1 105 105 LYS CB C 13 35.6782 . . 1 . . . . 105 LYS CB . 16925 1 615 . 1 1 105 105 LYS N N 15 112.3945 . . 1 . . . . 105 LYS N . 16925 1 616 . 1 1 106 106 LEU H H 1 8.2177 . . 1 . . . . 106 LEU HN . 16925 1 617 . 1 1 106 106 LEU HD11 H 1 0.6540 . . 2 . . . . 106 LEU HD11 . 16925 1 618 . 1 1 106 106 LEU HD12 H 1 0.6540 . . 2 . . . . 106 LEU HD11 . 16925 1 619 . 1 1 106 106 LEU HD13 H 1 0.6540 . . 2 . . . . 106 LEU HD11 . 16925 1 620 . 1 1 106 106 LEU HD21 H 1 0.8590 . . 2 . . . . 106 LEU HD21 . 16925 1 621 . 1 1 106 106 LEU HD22 H 1 0.8590 . . 2 . . . . 106 LEU HD21 . 16925 1 622 . 1 1 106 106 LEU HD23 H 1 0.8590 . . 2 . . . . 106 LEU HD21 . 16925 1 623 . 1 1 106 106 LEU CA C 13 53.5283 . . 1 . . . . 106 LEU CA . 16925 1 624 . 1 1 106 106 LEU CB C 13 44.7500 . . 1 . . . . 106 LEU CB . 16925 1 625 . 1 1 106 106 LEU CD1 C 13 25.7870 . . 2 . . . . 106 LEU CD1 . 16925 1 626 . 1 1 106 106 LEU CD2 C 13 25.7410 . . 2 . . . . 106 LEU CD2 . 16925 1 627 . 1 1 106 106 LEU N N 15 120.7198 . . 1 . . . . 106 LEU N . 16925 1 628 . 1 1 107 107 GLU H H 1 8.9867 . . 1 . . . . 107 GLU HN . 16925 1 629 . 1 1 107 107 GLU CA C 13 56.9968 . . 1 . . . . 107 GLU CA . 16925 1 630 . 1 1 107 107 GLU CB C 13 33.0306 . . 1 . . . . 107 GLU CB . 16925 1 631 . 1 1 107 107 GLU N N 15 127.1747 . . 1 . . . . 107 GLU N . 16925 1 stop_ save_ ###################### # Order parameters # ###################### save_Backbone_NH_Order_Parameters _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode Backbone_NH_Order_Parameters _Order_parameter_list.Entry_ID 16925 _Order_parameter_list.ID 1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units s _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units s _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 8 '15N T1' . . . 16925 1 9 '15N T2' . . . 16925 1 10 '{1H}-15N NOE' . . . 16925 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 1 1 GLY N N 15 0.35950455 0.046980597 1.15E-09 4.32E-11 . . . . . . . 5 . . . . . . . . . . 1 GLY N 16925 1 2 . 1 1 2 2 VAL N N 15 0.77101776 0.009729815 1.4E-09 1.79E-10 . . . . . . . 5 . . . . . . . . . . 2 VAL N 16925 1 3 . 1 1 3 3 GLN N N 15 0.8516 0.0041 1.92E-11 6.48E-12 . . . . . . . 2 . . . . . . . . . . 3 GLN N 16925 1 4 . 1 1 4 4 VAL N N 15 0.8127 0.0034 8.39E-12 4.18E-12 . . . . . . . 2 . . . . . . . . . . 4 VAL N 16925 1 5 . 1 1 7 7 ILE N N 15 0.8579 0.0065 2.62E-11 9.78E-12 . . . . . . . 2 . . . . . . . . . . 7 ILE N 16925 1 6 . 1 1 8 8 SER N N 15 0.8469 0.0039 1.47E-11 5.86E-12 . . . . . . . 2 . . . . . . . . . . 8 SER N 16925 1 7 . 1 1 10 10 GLY N N 15 0.8288 0.0046 . . . . . . . . . 1 . . . . . . . . . . 10 GLY N 16925 1 8 . 1 1 11 11 ASP N N 15 0.8707 0.0037 . . . . . . . . . 1 . . . . . . . . . . 11 ASP N 16925 1 9 . 1 1 12 12 GLY N N 15 0.8945 0.0055 . . . . . . . . . 1 . . . . . . . . . . 12 GLY N 16925 1 10 . 1 1 15 15 PHE N N 15 0.8097 0.0033 . . . . . . . . . 1 . . . . . . . . . . 15 PHE N 16925 1 11 . 1 1 17 17 LYS N N 15 0.8122 0.0034 1.73E-11 4.5E-12 . . . . . . . 2 . . . . . . . . . . 17 LYS N 16925 1 12 . 1 1 18 18 ARG N N 15 0.79937031 0.010615227 1.53E-09 4.71E-10 . . . . . . . 5 . . . . . . . . . . 18 ARG N 16925 1 13 . 1 1 19 19 GLY N N 15 0.80585624 0.03183977 9.6E-10 4.12E-10 . . . . . . . 5 . . . . . . . . . . 19 GLY N 16925 1 14 . 1 1 20 20 GLN N N 15 0.859 0.0031 2.41E-11 5E-12 . . . . . . . 2 . . . . . . . . . . 20 GLN N 16925 1 15 . 1 1 21 21 THR N N 15 0.8107 0.0038 1.21E-11 4.35E-12 . . . . . . . 4 . . . . . . . . . . 21 THR N 16925 1 16 . 1 1 22 22 CYS N N 15 0.8487 0.0044 . . . . . . . . . 1 . . . . . . . . . . 22 CYS N 16925 1 17 . 1 1 23 23 VAL N N 15 0.8547 0.0039 6.48E-12 5.67E-12 . . . . . . . 2 . . . . . . . . . . 23 VAL N 16925 1 18 . 1 1 24 24 VAL N N 15 0.8911 0.0045 1.23E-11 8.65E-12 . . . . . . . 2 . . . . . . . . . . 24 VAL N 16925 1 19 . 1 1 25 25 HIS N N 15 0.8779 0.0051 . . . . . . . . . 1 . . . . . . . . . . 25 HIS N 16925 1 20 . 1 1 26 26 TYR N N 15 0.8765 0.0113 . . . . . . . . . 1 . . . . . . . . . . 26 TYR N 16925 1 21 . 1 1 27 27 THR N N 15 0.8586 0.0048 . . . . . . . . . 3 . . . . . . . . . . 27 THR N 16925 1 22 . 1 1 28 28 GLY N N 15 0.8666 0.0055 . . . . . . . . . 3 . . . . . . . . . . 28 GLY N 16925 1 23 . 1 1 29 29 MET N N 15 0.8667 0.0048 . . . . . . . . . 3 . . . . . . . . . . 29 MET N 16925 1 24 . 1 1 30 30 LEU N N 15 0.8543 0.0051 1.63E-11 8.19E-12 . . . . . . . 2 . . . . . . . . . . 30 LEU N 16925 1 25 . 1 1 31 31 GLU N N 15 0.80746188 0.040755433 3.82E-10 1.39E-10 . . . . . . . 5 . . . . . . . . . . 31 GLU N 16925 1 26 . 1 1 33 33 GLY N N 15 0.76213752 0.013225783 1.47E-09 2.18E-10 . . . . . . . 5 . . . . . . . . . . 33 GLY N 16925 1 27 . 1 1 34 34 LYS N N 15 0.833 0.0028 2.71E-11 3.95E-12 . . . . . . . 4 . . . . . . . . . . 34 LYS N 16925 1 28 . 1 1 35 35 LYS N N 15 0.8164 0.0039 3.96E-11 5.01E-12 . . . . . . . 4 . . . . . . . . . . 35 LYS N 16925 1 29 . 1 1 36 36 PHE N N 15 0.864 0.0066 1.78E-11 1E-11 . . . . . . . 4 . . . . . . . . . . 36 PHE N 16925 1 30 . 1 1 37 37 ASP N N 15 0.8562 0.0035 . . . . . . . . . 3 . . . . . . . . . . 37 ASP N 16925 1 31 . 1 1 38 38 SER N N 15 0.769 0.0052 1.1E-11 3.71E-12 . . . . . . . 4 . . . . . . . . . . 38 SER N 16925 1 32 . 1 1 39 39 SER N N 15 0.9132 0.0074 . . . . . . . . . 3 . . . . . . . . . . 39 SER N 16925 1 33 . 1 1 40 40 ARG N N 15 0.9184 0.0069 . . . . . . . . . 1 . . . . . . . . . . 40 ARG N 16925 1 34 . 1 1 41 41 ASP N N 15 0.8362 0.0099 1.57E-11 8.36E-12 . . . . . . . 4 . . . . . . . . . . 41 ASP N 16925 1 35 . 1 1 42 42 ARG N N 15 0.8287 0.0186 4.67E-11 1.74E-11 . . . . . . . 4 . . . . . . . . . . 42 ARG N 16925 1 36 . 1 1 44 44 LYS N N 15 0.7915 0.0037 3.05E-11 3.49E-12 . . . . . . . 4 . . . . . . . . . . 44 LYS N 16925 1 37 . 1 1 46 46 PHE N N 15 0.8664 0.0042 . . . . . . . . . 3 . . . . . . . . . . 46 PHE N 16925 1 38 . 1 1 47 47 LYS N N 15 0.8044 0.0035 8.63E-12 3.91E-12 . . . . . . . 2 . . . . . . . . . . 47 LYS N 16925 1 39 . 1 1 48 48 PHE N N 15 0.8769 0.0037 1.1E-11 6.71E-12 . . . . . . . 2 . . . . . . . . . . 48 PHE N 16925 1 40 . 1 1 49 49 MET N N 15 0.8476 0.0033 . . . . . . . . . 3 . . . . . . . . . . 49 MET N 16925 1 41 . 1 1 50 50 LEU N N 15 0.8703 0.004 2.66E-11 7.17E-12 . . . . . . . 2 . . . . . . . . . . 50 LEU N 16925 1 42 . 1 1 51 51 GLY N N 15 0.7975484 0.116620189 8.19E-10 3.91E-10 . . . . . . . 5 . . . . . . . . . . 51 GLY N 16925 1 43 . 1 1 52 52 LYS N N 15 0.8054928 0.012871928 1.24E-09 3.54E-10 . . . . . . . 5 . . . . . . . . . . 52 LYS N 16925 1 44 . 1 1 53 53 GLN N N 15 0.81955848 0.032267576 7.29E-10 1.62E-10 . . . . . . . 5 . . . . . . . . . . 53 GLN N 16925 1 45 . 1 1 54 54 GLU N N 15 0.8448 0.0052 3.75E-11 6.68E-12 . . . . . . . 4 . . . . . . . . . . 54 GLU N 16925 1 46 . 1 1 55 55 VAL N N 15 0.8265 0.0046 1.1E-11 6.32E-12 . . . . . . . 4 . . . . . . . . . . 55 VAL N 16925 1 47 . 1 1 57 57 ARG N N 15 0.886 0.0046 2.22E-11 9.09E-12 . . . . . . . 4 . . . . . . . . . . 57 ARG N 16925 1 48 . 1 1 58 58 GLY N N 15 0.901 0.0071 . . . . . . . . . 3 . . . . . . . . . . 58 GLY N 16925 1 49 . 1 1 59 59 TRP N N 15 0.9209 0.0045 . . . . . . . . . 1 . . . . . . . . . . 59 TRP N 16925 1 50 . 1 1 60 60 GLU N N 15 0.8546 0.0037 . . . . . . . . . 3 . . . . . . . . . . 60 GLU N 16925 1 51 . 1 1 61 61 GLU N N 15 0.8612 0.0037 1.17E-11 6.32E-12 . . . . . . . 2 . . . . . . . . . . 61 GLU N 16925 1 52 . 1 1 62 62 GLY N N 15 0.8714 0.0036 1.81E-11 6.71E-12 . . . . . . . 2 . . . . . . . . . . 62 GLY N 16925 1 53 . 1 1 63 63 VAL N N 15 0.8936 0.0045 1.76E-11 9.67E-12 . . . . . . . 4 . . . . . . . . . . 63 VAL N 16925 1 54 . 1 1 64 64 ALA N N 15 0.8901 0.0036 . . . . . . . . . 3 . . . . . . . . . . 64 ALA N 16925 1 55 . 1 1 65 65 GLN N N 15 0.8526 0.0044 . . . . . . . . . 1 . . . . . . . . . . 65 GLN N 16925 1 56 . 1 1 66 66 MET N N 15 0.8737 0.0038 1.16E-11 6.69E-12 . . . . . . . 2 . . . . . . . . . . 66 MET N 16925 1 57 . 1 1 67 67 SER N N 15 0.8796 0.0047 . . . . . . . . . 3 . . . . . . . . . . 67 SER N 16925 1 58 . 1 1 68 68 VAL N N 15 0.8728 0.0038 1.05E-11 6.4E-12 . . . . . . . 4 . . . . . . . . . . 68 VAL N 16925 1 59 . 1 1 69 69 GLY N N 15 0.901 0.0046 . . . . . . . . . 1 . . . . . . . . . . 69 GLY N 16925 1 60 . 1 1 71 71 ARG N N 15 0.8909 0.0047 . . . . . . . . . 1 . . . . . . . . . . 71 ARG N 16925 1 61 . 1 1 73 73 LYS N N 15 0.8456 0.0036 . . . . . . . . . 3 . . . . . . . . . . 73 LYS N 16925 1 62 . 1 1 74 74 LEU N N 15 0.8617 0.0048 1.58E-11 7.89E-12 . . . . . . . 2 . . . . . . . . . . 74 LEU N 16925 1 63 . 1 1 75 75 THR N N 15 0.8286 0.0037 . . . . . . . . . 3 . . . . . . . . . . 75 THR N 16925 1 64 . 1 1 76 76 ILE N N 15 0.8595 0.005 . . . . . . . . . 1 . . . . . . . . . . 76 ILE N 16925 1 65 . 1 1 79 79 ASP N N 15 0.9135 0.0052 . . . . . . . . . 3 . . . . . . . . . . 79 ASP N 16925 1 66 . 1 1 80 80 TYR N N 15 0.8697 0.0045 . . . . . . . . . 1 . . . . . . . . . . 80 TYR N 16925 1 67 . 1 1 81 81 ALA N N 15 0.8763 0.004 . . . . . . . . . 3 . . . . . . . . . . 81 ALA N 16925 1 68 . 1 1 82 82 TYR N N 15 0.8285 0.055 . . . . . . . . . 3 . . . . . . . . . . 82 TYR N 16925 1 69 . 1 1 83 83 GLY N N 15 0.9205 0.0052 . . . . . . . . . 3 . . . . . . . . . . 83 GLY N 16925 1 70 . 1 1 85 85 THR N N 15 0.7929 0.0059 1.91E-11 5.05E-12 . . . . . . . 4 . . . . . . . . . . 85 THR N 16925 1 71 . 1 1 86 86 GLY N N 15 0.8757 0.0125 . . . . . . . . . 3 . . . . . . . . . . 86 GLY N 16925 1 72 . 1 1 87 87 HIS N N 15 0.8518 0.007 . . . . . . . . . 1 . . . . . . . . . . 87 HIS N 16925 1 73 . 1 1 90 90 ILE N N 15 0.8283 0.0047 2.56E-11 5.63E-12 . . . . . . . 4 . . . . . . . . . . 90 ILE N 16925 1 74 . 1 1 91 91 ILE N N 15 0.8196 0.0075 2.2E-11 8.72E-12 . . . . . . . 4 . . . . . . . . . . 91 ILE N 16925 1 75 . 1 1 94 94 HIS N N 15 0.889 0.0081 . . . . . . . . . 3 . . . . . . . . . . 94 HIS N 16925 1 76 . 1 1 95 95 ALA N N 15 0.8507 0.0044 . . . . . . . . . 3 . . . . . . . . . . 95 ALA N 16925 1 77 . 1 1 96 96 THR N N 15 0.8116 0.004 . . . . . . . . . 3 . . . . . . . . . . 96 THR N 16925 1 78 . 1 1 97 97 LEU N N 15 0.8793 0.0049 . . . . . . . . . 1 . . . . . . . . . . 97 LEU N 16925 1 79 . 1 1 98 98 VAL N N 15 0.8495 0.0036 . . . . . . . . . 3 . . . . . . . . . . 98 VAL N 16925 1 80 . 1 1 99 99 PHE N N 15 0.8529 0.0044 . . . . . . . . . 3 . . . . . . . . . . 99 PHE N 16925 1 81 . 1 1 100 100 ASP N N 15 0.8493 0.0051 . . . . . . . . . 1 . . . . . . . . . . 100 ASP N 16925 1 82 . 1 1 101 101 VAL N N 15 0.8544 0.0038 . . . . . . . . . 3 . . . . . . . . . . 101 VAL N 16925 1 83 . 1 1 102 102 GLU N N 15 0.8726 0.0051 . . . . . . . . . 1 . . . . . . . . . . 102 GLU N 16925 1 84 . 1 1 105 105 LYS N N 15 0.8463 0.0032 1.01E-11 4.87E-12 . . . . . . . 2 . . . . . . . . . . 105 LYS N 16925 1 85 . 1 1 106 106 LEU N N 15 0.8352 0.0033 1.72E-11 4.73E-12 . . . . . . . 2 . . . . . . . . . . 106 LEU N 16925 1 86 . 1 1 107 107 GLU N N 15 0.768991 0.016647981 7.12E-10 2.06E-10 . . . . . . . 5 . . . . . . . . . . 107 GLU N 16925 1 stop_ save_ save_Side-chain_methyl_symmetry_axis_order_parameters _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode Side-chain_methyl_symmetry_axis_order_parameters _Order_parameter_list.Entry_ID 16925 _Order_parameter_list.ID 2 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units s _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units s _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 11 '2H T1' . . . 16925 2 12 '2H T2' . . . 16925 2 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 2 2 VAL CG1 C 13 0.496 0.007 5.48e-11 6.22e-13 . . . . . . . . . . . . . . . . . . 2 VAL CG1 16925 2 2 . 1 1 2 2 VAL CG2 C 13 0.524 0.014 9.78e-11 1.51e-12 . . . . . . . . . . . . . . . . . . 2 VAL CG2 16925 2 3 . 1 1 4 4 VAL CG1 C 13 0.783 0.012 3.62e-11 6.33e-13 . . . . . . . . . . . . . . . . . . 4 VAL CG1 16925 2 4 . 1 1 7 7 ILE CD1 C 13 0.529 0.007 2.71e-11 4.47e-13 . . . . . . . . . . . . . . . . . . 7 ILE CD1 16925 2 5 . 1 1 7 7 ILE CG2 C 13 0.729 0.011 3.91e-11 6.25e-13 . . . . . . . . . . . . . . . . . . 7 ILE CG2 16925 2 6 . 1 1 21 21 THR CG2 C 13 0.954 0.022 3.96e-11 1.09e-12 . . . . . . . . . . . . . . . . . . 21 THR CG2 16925 2 7 . 1 1 23 23 VAL CG2 C 13 0.829 0.014 3.03e-11 6.89e-13 . . . . . . . . . . . . . . . . . . 23 VAL CG2 16925 2 8 . 1 1 24 24 VAL CG1 C 13 0.795 0.015 4.14e-11 8.97e-13 . . . . . . . . . . . . . . . . . . 24 VAL CG1 16925 2 9 . 1 1 24 24 VAL CG2 C 13 0.730 0.024 6.53e-11 1.82e-12 . . . . . . . . . . . . . . . . . . 24 VAL CG2 16925 2 10 . 1 1 27 27 THR CG2 C 13 0.737 0.014 2.88e-11 7.76e-13 . . . . . . . . . . . . . . . . . . 27 THR CG2 16925 2 11 . 1 1 29 29 MET CE C 13 0.314 0.004 1.11e-11 5.79e-13 . . . . . . . . . . . . . . . . . . 29 MET CE 16925 2 12 . 1 1 30 30 LEU CD1 C 13 0.589 0.012 5.17e-11 8.36e-13 . . . . . . . . . . . . . . . . . . 30 LEU CD1 16925 2 13 . 1 1 49 49 MET CE C 13 0.307 0.002 1.04e-11 9.63e-14 . . . . . . . . . . . . . . . . . . 49 MET CE 16925 2 14 . 1 1 50 50 LEU CD1 C 13 0.307 0.005 4.87e-11 5.06e-13 . . . . . . . . . . . . . . . . . . 50 LEU CD1 16925 2 15 . 1 1 50 50 LEU CD2 C 13 0.383 0.008 3.83e-11 5.60e-13 . . . . . . . . . . . . . . . . . . 50 LEU CD2 16925 2 16 . 1 1 55 55 VAL CG1 C 13 0.820 0.026 5.62e-11 1.64e-12 . . . . . . . . . . . . . . . . . . 55 VAL CG1 16925 2 17 . 1 1 55 55 VAL CG2 C 13 0.745 0.077 1.40e-10 9.03e-12 . . . . . . . . . . . . . . . . . . 55 VAL CG2 16925 2 18 . 1 1 56 56 ILE CD1 C 13 0.726 0.015 1.84e-11 7.95e-13 . . . . . . . . . . . . . . . . . . 56 ILE CD1 16925 2 19 . 1 1 56 56 ILE CG1 C 13 0.841 0.018 1.75e-11 8.23e-13 . . . . . . . . . . . . . . . . . . 56 ILE CG1 16925 2 20 . 1 1 63 63 VAL CG2 C 13 0.582 0.010 3.42e-11 6.63e-13 . . . . . . . . . . . . . . . . . . 63 VAL CG2 16925 2 21 . 1 1 64 64 ALA CB C 13 0.843 0.012 3.68e-11 5.93e-13 . . . . . . . . . . . . . . . . . . 64 ALA CB 16925 2 22 . 1 1 66 66 MET CE C 13 0.898 0.009 8.35e-12 3.88e-13 . . . . . . . . . . . . . . . . . . 66 MET CE 16925 2 23 . 1 1 72 72 ALA CB C 13 0.866 0.033 1.12e-10 3.00e-12 . . . . . . . . . . . . . . . . . . 72 ALA CB 16925 2 24 . 1 1 74 74 LEU CD1 C 13 0.252 0.013 1.03e-10 1.59e-12 . . . . . . . . . . . . . . . . . . 74 LEU CD1 16925 2 25 . 1 1 74 74 LEU CD2 C 13 0.282 0.009 7.40e-11 8.84e-13 . . . . . . . . . . . . . . . . . . 74 LEU CD2 16925 2 26 . 1 1 76 76 ILE CD1 C 13 0.629 0.014 1.86e-11 7.31e-13 . . . . . . . . . . . . . . . . . . 76 ILE CD1 16925 2 27 . 1 1 76 76 ILE CG2 C 13 0.815 0.132 1.66e-10 1.66e-11 . . . . . . . . . . . . . . . . . . 76 ILE CG2 16925 2 28 . 1 1 85 85 THR CG2 C 13 0.358 0.005 6.87e-11 5.31e-13 . . . . . . . . . . . . . . . . . . 85 THR CG2 16925 2 29 . 1 1 90 90 ILE CD1 C 13 0.323 0.005 2.96e-11 4.32e-13 . . . . . . . . . . . . . . . . . . 90 ILE CD1 16925 2 30 . 1 1 90 90 ILE CG2 C 13 0.493 0.009 3.46e-11 5.32e-13 . . . . . . . . . . . . . . . . . . 90 ILE CG2 16925 2 31 . 1 1 91 91 ILE CD1 C 13 0.369 0.009 3.47e-11 7.15e-13 . . . . . . . . . . . . . . . . . . 91 ILE CD1 16925 2 32 . 1 1 91 91 ILE CG2 C 13 0.663 0.020 3.84e-11 1.07e-12 . . . . . . . . . . . . . . . . . . 91 ILE CG2 16925 2 33 . 1 1 95 95 ALA CB C 13 0.841 0.025 4.50e-11 1.38e-12 . . . . . . . . . . . . . . . . . . 95 ALA CB 16925 2 34 . 1 1 96 96 THR CG2 C 13 0.875 0.024 5.97e-11 1.53e-12 . . . . . . . . . . . . . . . . . . 96 THR CG2 16925 2 35 . 1 1 97 97 LEU CD1 C 13 0.763 0.134 9.75e-11 1.46e-11 . . . . . . . . . . . . . . . . . . 97 LEU CD1 16925 2 36 . 1 1 97 97 LEU CD2 C 13 0.712 0.028 2.92e-11 1.53e-12 . . . . . . . . . . . . . . . . . . 97 LEU CD2 16925 2 37 . 1 1 98 98 VAL CG2 C 13 0.749 0.012 4.20e-11 7.00e-13 . . . . . . . . . . . . . . . . . . 98 VAL CG2 16925 2 38 . 1 1 101 101 VAL CG2 C 13 0.617 0.014 4.90e-11 9.89e-13 . . . . . . . . . . . . . . . . . . 101 VAL CG2 16925 2 39 . 1 1 103 103 LEU CD1 C 13 0.760 0.018 5.27e-11 1.18e-12 . . . . . . . . . . . . . . . . . . 103 LEU CD1 16925 2 40 . 1 1 104 104 LEU CD1 C 13 0.582 0.027 3.37e-11 1.76e-12 . . . . . . . . . . . . . . . . . . 104 LEU CD1 16925 2 41 . 1 1 104 104 LEU CD2 C 13 0.537 0.011 4.03e-11 7.01e-13 . . . . . . . . . . . . . . . . . . 104 LEU CD2 16925 2 42 . 1 1 106 106 LEU CD2 C 13 0.533 0.048 4.27e-11 3.29e-12 . . . . . . . . . . . . . . . . . . 106 LEU CD2 16925 2 stop_ save_ save_Side-chain_aromatic_order_parameters _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode Side-chain_aromatic_order_parameters _Order_parameter_list.Entry_ID 16925 _Order_parameter_list.ID 3 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units s _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units s _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 13 'ARO 13C T1' . . . 16925 3 14 'ARO 13C T2' . . . 16925 3 15 'ARO {1H}-13C NOE' . . . 16925 3 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 15 15 PHE CD1 C 13 0.749 0.050222405 2.03E-09 1.60E-09 . . . . . . . 5 . . . . . . . . . . 15 Phe CD1 16925 3 2 . 1 1 25 25 HIS CD2 C 13 0.805 0.042 1.00E-14 5.95E-21 . . . . . . . 1 . . . . . . . . . . 25 His CD2 16925 3 3 . 1 1 46 46 PHE CD1 C 13 0.62748 0.011661904 7.98E-10 4.76E-11 . . . . . . . 5 . . . . . . . . . . 46 Phe CD1 16925 3 4 . 1 1 48 48 PHE CD1 C 13 0.894916 0.026 6.99E-10 1.48E-10 . . . . . . . 5 . . . . . . . . . . 48 Phe CD1 16925 3 5 . 1 1 59 59 TRP CD1 C 13 0.50451 0.0560803 5.34E-10 7.32E-11 . . . . . . . 5 . . . . . . . . . . 59 Trp CD1 16925 3 6 . 1 1 80 80 TYR CD1 C 13 0.477972 0.010630146 7.23E-10 2.14E-11 . . . . . . . 5 . . . . . . . . . . 80 Tyr CD1 16925 3 7 . 1 1 82 82 TYR CD1 C 13 0.676033 0.101524628 3.14E-09 2.58E-09 . . . . . . . 5 . . . . . . . . . . 82 Tyr CD1 16925 3 8 . 1 1 94 94 HIS CD2 C 13 0.618816 0.065368188 5.75E-10 1.43E-10 . . . . . . . 5 . . . . . . . . . . 94 His CD2 16925 3 9 . 1 1 99 99 PHE CD1 C 13 0.692652 0.023430749 1.12E-09 1.83E-10 . . . . . . . 5 . . . . . . . . . . 99 Phe CD1 16925 3 stop_ save_