data_16931 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16931 _Entry.Title ; Ligand Induced Changes in FKBP12 ps-ns Dynamics: The Rapamycin-Bound Enzyme ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-05-14 _Entry.Accession_date 2010-05-14 _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 the FKBP12-rapamycin complex' _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. . 16931 2 Andrew Lee . L. . 16931 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16931 order_parameters 3 16931 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 253 16931 '15N chemical shifts' 99 16931 '1H chemical shifts' 267 16931 'order parameters' 134 16931 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 . . 2011-06-20 2010-05-14 update author 'add backbone order parameters' 16931 2 . . 2011-01-18 2010-05-14 update BMRB 'update entry citation' 16931 1 . . 2010-11-18 2010-05-14 original author 'original release' 16931 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16933 FKBP12-rapamycin-FRB 16931 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16931 _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. . 16931 1 2 Randall Mauldin . V. . 16931 1 3 Andrew Lee . L. . 16931 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID FKBP12 16931 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16931 _Assembly.ID 1 _Assembly.Name FKBP12-rapamycin _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'Complex between FKBP12 from human and rapamycin' _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 . . . 16931 1 2 rapamycin 2 $entity_RAP B . no native no no . . . 16931 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1FKB . . . . . . 16931 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID immunosuppression 16931 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FKBP12 _Entity.Sf_category entity _Entity.Sf_framecode FKBP12 _Entity.Entry_ID 16931 _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 . . . . 16931 1 2 no BMRB 16925 . FKBP12 . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16931 1 3 no BMRB 16933 . FKBP12 . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16931 1 4 no BMRB 19240 . FKBP12 . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16931 1 5 no BMRB 19241 . FKBP12 . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16931 1 6 no PDB 1A7X . "Fkbp12-Fk1012 Complex" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16931 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 . . . . 16931 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 . . . . 16931 1 9 no PDB 1BL4 . "Fkbp Mutant F36v Complexed With Remodeled Synthetic Ligand" . . . . . 100.00 107 99.07 99.07 3.23e-71 . . . . 16931 1 10 no PDB 1D6O . "Native Fkbp" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16931 1 11 no PDB 1D7H . "Fkbp Complexed With Dmso" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16931 1 12 no PDB 1D7I . "Fkbp Complexed With Methyl Methylsulfinylmethyl Sulfide (Dss)" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16931 1 13 no PDB 1D7J . "Fkbp Complexed With 4-Hydroxy-2-Butanone" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16931 1 14 no PDB 1EYM . "Fk506 Binding Protein Mutant, Homodimeric Complex" . . . . . 100.00 107 99.07 99.07 2.46e-71 . . . . 16931 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 . . . . 16931 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 . . . . 16931 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 . . . . 16931 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 . . . . 16931 1 19 no PDB 1FKF . "Atomic Structure Of Fkbp-Fk506, An Immunophilin-Immunosuppressant Complex" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16931 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 . . . . 16931 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 . . . . 16931 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 . . . . 16931 1 23 no PDB 1FKJ . "Atomic Structure Of Fkbp12-Fk506, An Immunophilin Immunosuppressant Complex" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16931 1 24 no PDB 1FKK . "Atomic Structure Of Fkbp12, An Immunophilin Binding Protein" . . . . . 100.00 107 97.20 100.00 1.87e-70 . . . . 16931 1 25 no PDB 1FKL . "Atomic Structure Of Fkbp12-Rapaymycin, An Immunophilin- Immunosuppressant Complex" . . . . . 100.00 107 97.20 100.00 1.87e-70 . . . . 16931 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 . . . . 16931 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 . . . . 16931 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 . . . . 16931 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 . . . . 16931 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 . . . . 16931 1 31 no PDB 1J4R . "Fk506 Binding Protein Complexed With Fkb-001" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16931 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 . . . . 16931 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 . . . . 16931 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 . . . . 16931 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 . . . . 16931 1 36 no PDB 2DG3 . "Wildtype Fk506-Binding Protein Complexed With Rapamycin" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16931 1 37 no PDB 2DG4 . "Fk506-Binding Protein Mutant Wf59 Complexed With Rapamycin" . . . . . 100.00 107 99.07 100.00 4.16e-71 . . . . 16931 1 38 no PDB 2DG9 . "Fk506-Binding Protein Mutant Wl59 Complexed With Rapamycin" . . . . . 100.00 107 99.07 99.07 7.66e-71 . . . . 16931 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 . . . . 16931 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 . . . . 16931 1 41 no PDB 2PPN . "Crystal Structure Of Fkbp12" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16931 1 42 no PDB 2PPO . "Crystal Structure Of E60a Mutant Of Fkbp12" . . . . . 100.00 107 99.07 99.07 1.68e-71 . . . . 16931 1 43 no PDB 2PPP . "Crystal Structure Of E60q Mutant Of Fkbp12" . . . . . 100.00 107 99.07 100.00 9.42e-72 . . . . 16931 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 . . . . 16931 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 . . . . 16931 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 . . . . 16931 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 . . . . 16931 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 . . . . 16931 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 . . . . 16931 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 . . . . 16931 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 . . . . 16931 1 52 no DBJ BAB22351 . "unnamed protein product [Mus musculus]" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16931 1 53 no DBJ BAB27125 . "unnamed protein product [Mus musculus]" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16931 1 54 no DBJ BAB31680 . "unnamed protein product [Mus musculus]" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16931 1 55 no DBJ BAE32804 . "unnamed protein product [Mus musculus]" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16931 1 56 no DBJ BAE40271 . "unnamed protein product [Mus musculus]" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16931 1 57 no EMBL CAA36462 . "FK-506 binding protein [Homo sapiens]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16931 1 58 no EMBL CAA39272 . "FKBP [Homo sapiens]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16931 1 59 no EMBL CAA42762 . "FK506-binding protein [Mus musculus]" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16931 1 60 no EMBL CAG28541 . "FKBP1A [Homo sapiens]" . . . . . 100.00 108 98.13 99.07 2.20e-70 . . . . 16931 1 61 no EMBL CAG46965 . "FKBP1A [Homo sapiens]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16931 1 62 no GB AAA19163 . "immunophilin FKBP12 [Rattus norvegicus]" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16931 1 63 no GB AAA31252 . "binding protein [Oryctolagus cuniculus]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16931 1 64 no GB AAA35844 . "FK506-binding protein (FKBP) [Homo sapiens]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16931 1 65 no GB AAA58472 . "FKBP-12 protein [Homo sapiens]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16931 1 66 no GB AAA58476 . "FK506-binding protein 12 [Homo sapiens]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16931 1 67 no PRF 1613455A . "FK506 binding protein FKBP" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16931 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 . . . . 16931 1 69 no REF NP_001030533 . "peptidyl-prolyl cis-trans isomerase FKBP1A [Bos taurus]" . . . . . 100.00 108 97.20 100.00 1.62e-70 . . . . 16931 1 70 no REF NP_001033089 . "peptidyl-prolyl cis-trans isomerase FKBP1A [Sus scrofa]" . . . . . 100.00 108 98.13 100.00 1.15e-70 . . . . 16931 1 71 no REF NP_001164597 . "peptidyl-prolyl cis-trans isomerase FKBP1A [Oryctolagus cuniculus]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16931 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 . . . . 16931 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 . . . . 16931 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 . . . . 16931 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 . . . . 16931 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 . . . . 16931 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 . . . . 16931 1 78 no TPG DAA23300 . "TPA: peptidyl-prolyl cis-trans isomerase FKBP1A [Bos taurus]" . . . . . 100.00 108 97.20 100.00 1.62e-70 . . . . 16931 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'prolyl cis-trans isomerase; immunophilin' 16931 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 . 16931 1 2 . VAL . 16931 1 3 . GLN . 16931 1 4 . VAL . 16931 1 5 . GLU . 16931 1 6 . THR . 16931 1 7 . ILE . 16931 1 8 . SER . 16931 1 9 . PRO . 16931 1 10 . GLY . 16931 1 11 . ASP . 16931 1 12 . GLY . 16931 1 13 . ARG . 16931 1 14 . THR . 16931 1 15 . PHE . 16931 1 16 . PRO . 16931 1 17 . LYS . 16931 1 18 . ARG . 16931 1 19 . GLY . 16931 1 20 . GLN . 16931 1 21 . THR . 16931 1 22 . CYS . 16931 1 23 . VAL . 16931 1 24 . VAL . 16931 1 25 . HIS . 16931 1 26 . TYR . 16931 1 27 . THR . 16931 1 28 . GLY . 16931 1 29 . MET . 16931 1 30 . LEU . 16931 1 31 . GLU . 16931 1 32 . ASP . 16931 1 33 . GLY . 16931 1 34 . LYS . 16931 1 35 . LYS . 16931 1 36 . PHE . 16931 1 37 . ASP . 16931 1 38 . SER . 16931 1 39 . SER . 16931 1 40 . ARG . 16931 1 41 . ASP . 16931 1 42 . ARG . 16931 1 43 . ASN . 16931 1 44 . LYS . 16931 1 45 . PRO . 16931 1 46 . PHE . 16931 1 47 . LYS . 16931 1 48 . PHE . 16931 1 49 . MET . 16931 1 50 . LEU . 16931 1 51 . GLY . 16931 1 52 . LYS . 16931 1 53 . GLN . 16931 1 54 . GLU . 16931 1 55 . VAL . 16931 1 56 . ILE . 16931 1 57 . ARG . 16931 1 58 . GLY . 16931 1 59 . TRP . 16931 1 60 . GLU . 16931 1 61 . GLU . 16931 1 62 . GLY . 16931 1 63 . VAL . 16931 1 64 . ALA . 16931 1 65 . GLN . 16931 1 66 . MET . 16931 1 67 . SER . 16931 1 68 . VAL . 16931 1 69 . GLY . 16931 1 70 . GLN . 16931 1 71 . ARG . 16931 1 72 . ALA . 16931 1 73 . LYS . 16931 1 74 . LEU . 16931 1 75 . THR . 16931 1 76 . ILE . 16931 1 77 . SER . 16931 1 78 . PRO . 16931 1 79 . ASP . 16931 1 80 . TYR . 16931 1 81 . ALA . 16931 1 82 . TYR . 16931 1 83 . GLY . 16931 1 84 . ALA . 16931 1 85 . THR . 16931 1 86 . GLY . 16931 1 87 . HIS . 16931 1 88 . PRO . 16931 1 89 . GLY . 16931 1 90 . ILE . 16931 1 91 . ILE . 16931 1 92 . PRO . 16931 1 93 . PRO . 16931 1 94 . HIS . 16931 1 95 . ALA . 16931 1 96 . THR . 16931 1 97 . LEU . 16931 1 98 . VAL . 16931 1 99 . PHE . 16931 1 100 . ASP . 16931 1 101 . VAL . 16931 1 102 . GLU . 16931 1 103 . LEU . 16931 1 104 . LEU . 16931 1 105 . LYS . 16931 1 106 . LEU . 16931 1 107 . GLU . 16931 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 16931 1 . VAL 2 2 16931 1 . GLN 3 3 16931 1 . VAL 4 4 16931 1 . GLU 5 5 16931 1 . THR 6 6 16931 1 . ILE 7 7 16931 1 . SER 8 8 16931 1 . PRO 9 9 16931 1 . GLY 10 10 16931 1 . ASP 11 11 16931 1 . GLY 12 12 16931 1 . ARG 13 13 16931 1 . THR 14 14 16931 1 . PHE 15 15 16931 1 . PRO 16 16 16931 1 . LYS 17 17 16931 1 . ARG 18 18 16931 1 . GLY 19 19 16931 1 . GLN 20 20 16931 1 . THR 21 21 16931 1 . CYS 22 22 16931 1 . VAL 23 23 16931 1 . VAL 24 24 16931 1 . HIS 25 25 16931 1 . TYR 26 26 16931 1 . THR 27 27 16931 1 . GLY 28 28 16931 1 . MET 29 29 16931 1 . LEU 30 30 16931 1 . GLU 31 31 16931 1 . ASP 32 32 16931 1 . GLY 33 33 16931 1 . LYS 34 34 16931 1 . LYS 35 35 16931 1 . PHE 36 36 16931 1 . ASP 37 37 16931 1 . SER 38 38 16931 1 . SER 39 39 16931 1 . ARG 40 40 16931 1 . ASP 41 41 16931 1 . ARG 42 42 16931 1 . ASN 43 43 16931 1 . LYS 44 44 16931 1 . PRO 45 45 16931 1 . PHE 46 46 16931 1 . LYS 47 47 16931 1 . PHE 48 48 16931 1 . MET 49 49 16931 1 . LEU 50 50 16931 1 . GLY 51 51 16931 1 . LYS 52 52 16931 1 . GLN 53 53 16931 1 . GLU 54 54 16931 1 . VAL 55 55 16931 1 . ILE 56 56 16931 1 . ARG 57 57 16931 1 . GLY 58 58 16931 1 . TRP 59 59 16931 1 . GLU 60 60 16931 1 . GLU 61 61 16931 1 . GLY 62 62 16931 1 . VAL 63 63 16931 1 . ALA 64 64 16931 1 . GLN 65 65 16931 1 . MET 66 66 16931 1 . SER 67 67 16931 1 . VAL 68 68 16931 1 . GLY 69 69 16931 1 . GLN 70 70 16931 1 . ARG 71 71 16931 1 . ALA 72 72 16931 1 . LYS 73 73 16931 1 . LEU 74 74 16931 1 . THR 75 75 16931 1 . ILE 76 76 16931 1 . SER 77 77 16931 1 . PRO 78 78 16931 1 . ASP 79 79 16931 1 . TYR 80 80 16931 1 . ALA 81 81 16931 1 . TYR 82 82 16931 1 . GLY 83 83 16931 1 . ALA 84 84 16931 1 . THR 85 85 16931 1 . GLY 86 86 16931 1 . HIS 87 87 16931 1 . PRO 88 88 16931 1 . GLY 89 89 16931 1 . ILE 90 90 16931 1 . ILE 91 91 16931 1 . PRO 92 92 16931 1 . PRO 93 93 16931 1 . HIS 94 94 16931 1 . ALA 95 95 16931 1 . THR 96 96 16931 1 . LEU 97 97 16931 1 . VAL 98 98 16931 1 . PHE 99 99 16931 1 . ASP 100 100 16931 1 . VAL 101 101 16931 1 . GLU 102 102 16931 1 . LEU 103 103 16931 1 . LEU 104 104 16931 1 . LYS 105 105 16931 1 . LEU 106 106 16931 1 . GLU 107 107 16931 1 stop_ save_ save_entity_RAP _Entity.Sf_category entity _Entity.Sf_framecode entity_RAP _Entity.Entry_ID 16931 _Entity.ID 2 _Entity.BMRB_code RAP _Entity.Name 'RAPAMYCIN IMMUNOSUPPRESSANT DRUG' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID RAP _Entity.Nonpolymer_comp_label $chem_comp_RAP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 914.172 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'RAPAMYCIN IMMUNOSUPPRESSANT DRUG' BMRB 16931 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'RAPAMYCIN IMMUNOSUPPRESSANT DRUG' BMRB 16931 2 RAP 'Three letter code' 16931 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 RAP $chem_comp_RAP 16931 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 RAP C1 16931 2 2 1 RAP C10 16931 2 3 1 RAP C11 16931 2 4 1 RAP C12 16931 2 5 1 RAP C13 16931 2 6 1 RAP C14 16931 2 7 1 RAP C15 16931 2 8 1 RAP C16 16931 2 9 1 RAP C17 16931 2 10 1 RAP C18 16931 2 11 1 RAP C19 16931 2 12 1 RAP C2 16931 2 13 1 RAP C20 16931 2 14 1 RAP C21 16931 2 15 1 RAP C22 16931 2 16 1 RAP C23 16931 2 17 1 RAP C24 16931 2 18 1 RAP C25 16931 2 19 1 RAP C26 16931 2 20 1 RAP C27 16931 2 21 1 RAP C28 16931 2 22 1 RAP C29 16931 2 23 1 RAP C3 16931 2 24 1 RAP C30 16931 2 25 1 RAP C31 16931 2 26 1 RAP C32 16931 2 27 1 RAP C33 16931 2 28 1 RAP C34 16931 2 29 1 RAP C35 16931 2 30 1 RAP C36 16931 2 31 1 RAP C37 16931 2 32 1 RAP C38 16931 2 33 1 RAP C39 16931 2 34 1 RAP C4 16931 2 35 1 RAP C40 16931 2 36 1 RAP C41 16931 2 37 1 RAP C42 16931 2 38 1 RAP C43 16931 2 39 1 RAP C44 16931 2 40 1 RAP C45 16931 2 41 1 RAP C46 16931 2 42 1 RAP C47 16931 2 43 1 RAP C48 16931 2 44 1 RAP C49 16931 2 45 1 RAP C5 16931 2 46 1 RAP C50 16931 2 47 1 RAP C51 16931 2 48 1 RAP C52 16931 2 49 1 RAP C6 16931 2 50 1 RAP C8 16931 2 51 1 RAP C9 16931 2 52 1 RAP H11 16931 2 53 1 RAP H121 16931 2 54 1 RAP H122 16931 2 55 1 RAP H131 16931 2 56 1 RAP H132 16931 2 57 1 RAP H14 16931 2 58 1 RAP H151 16931 2 59 1 RAP H152 16931 2 60 1 RAP H16 16931 2 61 1 RAP H18 16931 2 62 1 RAP H19 16931 2 63 1 RAP H2 16931 2 64 1 RAP H20 16931 2 65 1 RAP H21 16931 2 66 1 RAP H22 16931 2 67 1 RAP H23 16931 2 68 1 RAP H241 16931 2 69 1 RAP H242 16931 2 70 1 RAP H25 16931 2 71 1 RAP H27 16931 2 72 1 RAP H28 16931 2 73 1 RAP H30 16931 2 74 1 RAP H31 16931 2 75 1 RAP H31A 16931 2 76 1 RAP H32 16931 2 77 1 RAP H331 16931 2 78 1 RAP H332 16931 2 79 1 RAP H34 16931 2 80 1 RAP H35 16931 2 81 1 RAP H361 16931 2 82 1 RAP H362 16931 2 83 1 RAP H37 16931 2 84 1 RAP H381 16931 2 85 1 RAP H382 16931 2 86 1 RAP H39 16931 2 87 1 RAP H40 16931 2 88 1 RAP H41 16931 2 89 1 RAP H411 16931 2 90 1 RAP H412 16931 2 91 1 RAP H42 16931 2 92 1 RAP H421 16931 2 93 1 RAP H422 16931 2 94 1 RAP H431 16931 2 95 1 RAP H432 16931 2 96 1 RAP H433 16931 2 97 1 RAP H441 16931 2 98 1 RAP H442 16931 2 99 1 RAP H443 16931 2 100 1 RAP H451 16931 2 101 1 RAP H452 16931 2 102 1 RAP H453 16931 2 103 1 RAP H461 16931 2 104 1 RAP H462 16931 2 105 1 RAP H463 16931 2 106 1 RAP H471 16931 2 107 1 RAP H472 16931 2 108 1 RAP H473 16931 2 109 1 RAP H481 16931 2 110 1 RAP H482 16931 2 111 1 RAP H483 16931 2 112 1 RAP H491 16931 2 113 1 RAP H492 16931 2 114 1 RAP H493 16931 2 115 1 RAP H501 16931 2 116 1 RAP H502 16931 2 117 1 RAP H503 16931 2 118 1 RAP H51 16931 2 119 1 RAP H511 16931 2 120 1 RAP H512 16931 2 121 1 RAP H513 16931 2 122 1 RAP H52 16931 2 123 1 RAP H521 16931 2 124 1 RAP H522 16931 2 125 1 RAP H523 16931 2 126 1 RAP H61 16931 2 127 1 RAP H62 16931 2 128 1 RAP HO1 16931 2 129 1 RAP HO3 16931 2 130 1 RAP HO6 16931 2 131 1 RAP N7 16931 2 132 1 RAP O1 16931 2 133 1 RAP O10 16931 2 134 1 RAP O11 16931 2 135 1 RAP O12 16931 2 136 1 RAP O13 16931 2 137 1 RAP O2 16931 2 138 1 RAP O3 16931 2 139 1 RAP O4 16931 2 140 1 RAP O5 16931 2 141 1 RAP O6 16931 2 142 1 RAP O7 16931 2 143 1 RAP O8 16931 2 144 1 RAP O9 16931 2 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 16931 _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 . . . . . . . . . . . . . . . . . . . . . 16931 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 16931 _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 . . . . . . 16931 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_RAP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_RAP _Chem_comp.Entry_ID 16931 _Chem_comp.ID RAP _Chem_comp.Provenance PDB _Chem_comp.Name 'RAPAMYCIN IMMUNOSUPPRESSANT DRUG' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code RAP _Chem_comp.PDB_code RAP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code RAP _Chem_comp.Number_atoms_all 144 _Chem_comp.Number_atoms_nh 65 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C51 H79 N O13' _Chem_comp.Formula_weight 914.172 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1FKL _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC SMILES 'OpenEye OEToolkits' 1.5.0 16931 RAP C[C@@H]1CC[C@H]2C[C@@H](C(=CC=C\C=C\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)C)OC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16931 RAP CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC SMILES_CANONICAL CACTVS 3.341 16931 RAP CO[CH]1C[CH](CC[CH]1O)C[CH](C)[CH]2CC(=O)[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)OC SMILES CACTVS 3.341 16931 RAP InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1 InChI InChI 1.03 16931 RAP O=C2C(C)CC(C=CC=CC=C(C)C(OC)CC4OC(O)(C(=O)C(=O)N3C(C(=O)OC(C(C)CC1CCC(O)C(OC)C1)CC(=O)C(C=C(C)C(O)C2OC)C)CCCC3)C(CC4)C)C SMILES ACDLabs 10.04 16931 RAP QFJCIRLUMZQUOT-HPLJOQBZSA-N InChIKey InChI 1.03 16931 RAP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(1R)-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethyl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone 'SYSTEMATIC NAME' ACDLabs 10.04 16931 RAP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -18.170 . -8.490 . -12.929 . -0.484 -1.683 2.683 1 . 16931 RAP O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -18.628 . -9.534 . -13.762 . -1.810 -1.848 2.486 2 . 16931 RAP O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -17.418 . -8.687 . -12.023 . 0.157 -1.068 1.870 3 . 16931 RAP C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . -18.734 . -7.090 . -13.237 . 0.141 -2.297 3.893 4 . 16931 RAP C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -19.188 . -6.431 . -11.908 . -0.601 -1.875 5.163 5 . 16931 RAP C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -20.585 . -6.965 . -11.442 . -0.032 -2.646 6.357 6 . 16931 RAP C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -21.615 . -6.767 . -12.591 . 1.465 -2.365 6.502 7 . 16931 RAP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -21.169 . -7.565 . -13.819 . 2.185 -2.801 5.216 8 . 16931 RAP N7 N7 N7 N7 . N . . N 0 . . . 1 no no . . . . -19.834 . -7.074 . -14.268 . 1.568 -2.021 4.111 9 . 16931 RAP C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -19.534 . -6.623 . -15.526 . 2.337 -1.171 3.428 10 . 16931 RAP O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -18.370 . -6.282 . -15.811 . 1.855 -0.119 3.062 11 . 16931 RAP C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . -20.517 . -6.423 . -16.544 . 3.770 -1.381 3.187 12 . 16931 RAP O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -21.160 . -5.371 . -16.642 . 4.152 -2.528 3.168 13 . 16931 RAP C10 C10 C10 C10 . C . . R 0 . . . 1 no no . . . . -20.861 . -7.591 . -17.528 . 4.791 -0.311 2.930 14 . 16931 RAP O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -21.671 . -8.493 . -16.753 . 4.823 0.047 1.552 15 . 16931 RAP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -21.713 . -7.099 . -18.561 . 4.468 0.840 3.719 16 . 16931 RAP C11 C11 C11 C11 . C . . R 0 . . . 1 no no . . . . -19.572 . -8.290 . -18.154 . 6.159 -0.840 3.375 17 . 16931 RAP C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . -19.990 . -9.636 . -18.824 . 7.257 0.189 3.093 18 . 16931 RAP C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . -20.833 . -10.480 . -17.824 . 7.185 0.558 1.602 19 . 16931 RAP C14 C14 C14 C14 . C . . S 0 . . . 1 no no . . . . -22.098 . -9.738 . -17.321 . 5.764 1.089 1.360 20 . 16931 RAP C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . -22.878 . -10.426 . -16.163 . 5.666 1.814 0.038 21 . 16931 RAP C16 C16 C16 C16 . C . . S 0 . . . 1 no no . . . . -23.637 . -11.701 . -16.613 . 6.196 1.037 -1.164 22 . 16931 RAP O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . -24.705 . -11.299 . -17.514 . 7.587 1.302 -1.344 23 . 16931 RAP C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . -24.203 . -12.374 . -15.343 . 5.434 1.514 -2.380 24 . 16931 RAP C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . -23.631 . -13.544 . -14.933 . 4.730 0.700 -3.151 25 . 16931 RAP C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . -24.160 . -14.546 . -13.975 . 3.989 1.243 -4.289 26 . 16931 RAP C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . -23.559 . -15.723 . -13.729 . 3.248 0.437 -5.077 27 . 16931 RAP C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . -23.734 . -16.467 . -12.472 . 2.483 1.061 -6.158 28 . 16931 RAP C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . -23.214 . -17.701 . -12.279 . 1.705 0.310 -6.932 29 . 16931 RAP C23 C23 C23 C23 . C . . S 0 . . . 1 no no . . . . -23.388 . -18.491 . -10.970 . 0.909 0.948 -8.040 30 . 16931 RAP C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . -21.973 . -18.518 . -10.293 . -0.470 0.289 -8.104 31 . 16931 RAP C25 C25 C25 C25 . C . . R 0 . . . 1 no no . . . . -21.265 . -17.131 . -10.007 . -1.315 0.722 -6.904 32 . 16931 RAP C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . -19.753 . -17.403 . -9.880 . -2.366 -0.318 -6.611 33 . 16931 RAP O8 O8 O8 O8 . O . . N 0 . . . 1 no no . . . . -19.314 . -17.834 . -8.829 . -2.480 -1.280 -7.331 34 . 16931 RAP C27 C27 C27 C27 . C . . R 0 . . . 1 no no . . . . -18.852 . -17.364 . -11.140 . -3.269 -0.159 -5.415 35 . 16931 RAP O9 O9 O9 O9 . O . . N 0 . . . 1 no no . . . . -17.671 . -18.181 . -10.878 . -2.468 -0.004 -4.241 36 . 16931 RAP C28 C28 C28 C28 . C . . R 0 . . . 1 no no . . . . -18.361 . -15.893 . -11.441 . -4.172 -1.381 -5.260 37 . 16931 RAP O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . -18.026 . -15.245 . -10.225 . -5.276 -1.278 -6.160 38 . 16931 RAP C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . -19.447 . -15.125 . -12.201 . -4.691 -1.442 -3.839 39 . 16931 RAP C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . -20.135 . -14.100 . -11.581 . -4.242 -2.383 -3.053 40 . 16931 RAP C31 C31 C31 C31 . C . . R 0 . . . 1 no no . . . . -21.156 . -13.104 . -12.208 . -4.671 -2.517 -1.614 41 . 16931 RAP C32 C32 C32 C32 . C . . N 0 . . . 1 no no . . . . -20.429 . -11.751 . -12.511 . -3.652 -1.794 -0.765 42 . 16931 RAP O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . -20.653 . -10.737 . -11.874 . -3.104 -0.807 -1.204 43 . 16931 RAP C33 C33 C33 C33 . C . . N 0 . . . 1 no no . . . . -19.502 . -11.738 . -13.733 . -3.308 -2.290 0.610 44 . 16931 RAP C34 C34 C34 C34 . C . . S 0 . . . 1 no no . . . . -18.236 . -10.914 . -13.507 . -2.501 -1.232 1.372 45 . 16931 RAP C35 C35 C35 C35 . C . . R 0 . . . 1 no no . . . . -17.046 . -11.243 . -14.499 . -3.453 -0.158 1.905 46 . 16931 RAP C36 C36 C36 C36 . C . . N 0 . . . 1 no no . . . . -16.246 . -12.549 . -14.196 . -2.652 0.903 2.660 47 . 16931 RAP C37 C37 C37 C37 . C . . S 0 . . . 1 no no . . . . -15.636 . -12.704 . -12.765 . -3.612 1.898 3.315 48 . 16931 RAP C38 C38 C38 C38 . C . . N 0 . . . 1 no no . . . . -14.948 . -14.101 . -12.618 . -4.426 1.183 4.396 49 . 16931 RAP C39 C39 C39 C39 . C . . R 0 . . . 1 no no . . . . -14.457 . -14.325 . -11.167 . -5.387 2.178 5.052 50 . 16931 RAP O12 O12 O12 O12 . O . . N 0 . . . 1 no no . . . . -13.863 . -15.665 . -11.068 . -6.147 1.511 6.061 51 . 16931 RAP C40 C40 C40 C40 . C . . R 0 . . . 1 no no . . . . -13.432 . -13.209 . -10.749 . -4.588 3.318 5.685 52 . 16931 RAP O13 O13 O13 O13 . O . . N 0 . . . 1 no no . . . . -13.036 . -13.381 . -9.378 . -5.485 4.246 6.297 53 . 16931 RAP C41 C41 C41 C41 . C . . N 0 . . . 1 no no . . . . -14.018 . -11.766 . -10.916 . -3.774 4.032 4.604 54 . 16931 RAP C42 C42 C42 C42 . C . . N 0 . . . 1 no no . . . . -14.696 . -11.513 . -12.284 . -2.813 3.038 3.949 55 . 16931 RAP C43 C43 C43 C43 . C . . N 0 . . . 1 no no . . . . -18.762 . -7.370 . -19.103 . 6.130 -1.115 4.884 56 . 16931 RAP C44 C44 C44 C44 . C . . N 0 . . . 1 no no . . . . -25.339 . -11.674 . -14.576 . 5.478 2.993 -2.703 57 . 16931 RAP C45 C45 C45 C45 . C . . N 0 . . . 1 no no . . . . -23.891 . -19.937 . -11.276 . 1.630 0.741 -9.374 58 . 16931 RAP C46 C46 C46 C46 . C . . N 0 . . . 1 no no . . . . -21.812 . -16.263 . -8.834 . -2.001 2.053 -7.220 59 . 16931 RAP C47 C47 C47 C47 . C . . N 0 . . . 1 no no . . . . -19.710 . -15.626 . -13.644 . -5.693 -0.421 -3.372 60 . 16931 RAP C48 C48 C48 C48 . C . . N 0 . . . 1 no no . . . . -22.322 . -12.947 . -11.164 . -4.701 -4.003 -1.236 61 . 16931 RAP C49 C49 C49 C49 . C . . N 0 . . . 1 no no . . . . -17.393 . -11.128 . -15.984 . -4.191 0.496 0.735 62 . 16931 RAP C50 C50 C50 C50 . C . . N 0 . . . 1 no no . . . . -25.241 . -12.389 . -18.339 . 8.148 0.150 -1.976 63 . 16931 RAP C51 C51 C51 C51 . C . . N 0 . . . 1 no no . . . . -17.420 . -19.334 . -11.708 . -2.214 1.394 -4.097 64 . 16931 RAP C52 C52 C52 C52 . C . . N 0 . . . 1 no no . . . . -14.410 . -16.520 . -10.013 . -7.411 2.173 6.132 65 . 16931 RAP H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -17.912 . -6.497 . -13.703 . 0.033 -3.398 3.804 66 . 16931 RAP H31A H31A H31A 1H3 . H . . N 0 . . . 0 no no . . . . -18.419 . -6.554 . -11.110 . -1.659 -2.105 5.052 67 . 16931 RAP H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . -19.183 . -5.318 . -11.983 . -0.470 -0.807 5.321 68 . 16931 RAP H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . -20.539 . -8.022 . -11.091 . -0.188 -3.714 6.203 69 . 16931 RAP H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . -20.920 . -6.497 . -10.486 . -0.550 -2.335 7.266 70 . 16931 RAP H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . -22.653 . -7.024 . -12.275 . 1.862 -2.924 7.350 71 . 16931 RAP H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . -21.782 . -5.690 . -12.826 . 1.624 -1.297 6.664 72 . 16931 RAP H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . -21.174 . -8.664 . -13.633 . 2.031 -3.862 5.043 73 . 16931 RAP H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . -21.925 . -7.539 . -14.637 . 3.244 -2.572 5.287 74 . 16931 RAP HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . -21.921 . -7.807 . -19.158 . 3.603 1.151 3.417 75 . 16931 RAP H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . -18.862 . -8.507 . -17.322 . 6.385 -1.765 2.846 76 . 16931 RAP H121 H121 H121 1H12 . H . . N 0 . . . 0 no no . . . . -20.521 . -9.476 . -19.791 . 8.233 -0.241 3.320 77 . 16931 RAP H122 H122 H122 2H12 . H . . N 0 . . . 0 no no . . . . -19.111 . -10.201 . -19.214 . 7.094 1.078 3.702 78 . 16931 RAP H131 H131 H131 1H13 . H . . N 0 . . . 0 no no . . . . -21.100 . -11.468 . -18.264 . 7.361 -0.324 0.989 79 . 16931 RAP H132 H132 H132 2H13 . H . . N 0 . . . 0 no no . . . . -20.207 . -10.824 . -16.968 . 7.916 1.330 1.369 80 . 16931 RAP H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . -22.766 . -9.681 . -18.211 . 5.587 1.852 2.148 81 . 16931 RAP H151 H151 H151 1H15 . H . . N 0 . . . 0 no no . . . . -22.201 . -10.648 . -15.305 . 6.225 2.747 0.124 82 . 16931 RAP H152 H152 H152 2H15 . H . . N 0 . . . 0 no no . . . . -23.570 . -9.705 . -15.667 . 4.615 2.057 -0.135 83 . 16931 RAP H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . -22.973 . -12.420 . -17.147 . 6.032 -0.030 -1.024 84 . 16931 RAP H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . -22.652 . -13.693 . -15.420 . 4.688 -0.366 -2.967 85 . 16931 RAP H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . -25.085 . -14.402 . -13.392 . 4.006 2.295 -4.542 86 . 16931 RAP H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . -22.923 . -16.077 . -14.557 . 3.231 -0.625 -4.917 87 . 16931 RAP H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . -24.296 . -16.070 . -11.610 . 2.555 2.128 -6.315 88 . 16931 RAP H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -22.662 . -18.054 . -13.166 . 1.655 -0.755 -6.761 89 . 16931 RAP H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . -24.144 . -18.021 . -10.298 . 0.802 2.015 -7.847 90 . 16931 RAP H241 H241 H241 1H24 . H . . N 0 . . . 0 no no . . . . -22.030 . -19.102 . -9.345 . -0.357 -0.795 -8.094 91 . 16931 RAP H242 H242 H242 2H24 . H . . N 0 . . . 0 no no . . . . -21.290 . -19.161 . -10.895 . -0.975 0.591 -9.023 92 . 16931 RAP H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . -21.507 . -16.474 . -10.874 . -0.676 0.845 -6.030 93 . 16931 RAP H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . -19.436 . -17.740 . -12.011 . -3.886 0.728 -5.547 94 . 16931 RAP H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . -17.449 . -15.924 . -12.082 . -3.604 -2.286 -5.473 95 . 16931 RAP HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . -17.730 . -14.360 . -10.406 . -5.821 -2.066 -6.025 96 . 16931 RAP H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . -19.850 . -14.075 . -10.515 . -3.530 -3.098 -3.454 97 . 16931 RAP H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . -21.575 . -13.464 . -13.176 . -5.658 -2.093 -1.448 98 . 16931 RAP H331 H331 H331 1H33 . H . . N 0 . . . 0 no no . . . . -19.250 . -12.775 . -14.054 . -2.707 -3.198 0.533 99 . 16931 RAP H332 H332 H332 2H33 . H . . N 0 . . . 0 no no . . . . -20.045 . -11.392 . -14.643 . -4.220 -2.506 1.165 100 . 16931 RAP H34 H34 H34 H34 . H . . N 0 . . . 1 no no . . . . -17.860 . -11.130 . -12.479 . -1.779 -0.777 0.698 101 . 16931 RAP H35 H35 H35 H35 . H . . N 0 . . . 1 no no . . . . -16.343 . -10.407 . -14.271 . -4.176 -0.615 2.580 102 . 16931 RAP H361 H361 H361 1H36 . H . . N 0 . . . 0 no no . . . . -16.884 . -13.434 . -14.422 . -2.001 1.432 1.963 103 . 16931 RAP H362 H362 H362 2H36 . H . . N 0 . . . 0 no no . . . . -15.439 . -12.672 . -14.956 . -2.046 0.423 3.429 104 . 16931 RAP H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . -16.500 . -12.642 . -12.063 . -4.287 2.302 2.561 105 . 16931 RAP H381 H381 H381 1H38 . H . . N 0 . . . 0 no no . . . . -15.615 . -14.926 . -12.959 . -3.752 0.779 5.151 106 . 16931 RAP H382 H382 H382 2H38 . H . . N 0 . . . 0 no no . . . . -14.123 . -14.233 . -13.356 . -4.996 0.371 3.945 107 . 16931 RAP H39 H39 H39 H39 . H . . N 0 . . . 1 no no . . . . -15.318 . -14.258 . -10.462 . -6.062 2.582 4.297 108 . 16931 RAP H40 H40 H40 H40 . H . . N 0 . . . 1 no no . . . . -12.554 . -13.316 . -11.428 . -3.913 2.913 6.440 109 . 16931 RAP HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . -12.416 . -12.706 . -9.125 . -4.942 4.947 6.683 110 . 16931 RAP H411 H411 H411 1H41 . H . . N 0 . . . 0 no no . . . . -14.720 . -11.530 . -10.082 . -3.204 4.844 5.055 111 . 16931 RAP H412 H412 H412 2H41 . H . . N 0 . . . 0 no no . . . . -13.231 . -11.000 . -10.722 . -4.448 4.437 3.849 112 . 16931 RAP H421 H421 H421 1H42 . H . . N 0 . . . 0 no no . . . . -13.933 . -11.275 . -13.062 . -2.138 2.633 4.704 113 . 16931 RAP H422 H422 H422 2H42 . H . . N 0 . . . 0 no no . . . . -15.257 . -10.549 . -12.271 . -2.233 3.547 3.179 114 . 16931 RAP H431 H431 H431 1H43 . H . . N 0 . . . 0 no no . . . . -17.860 . -7.858 . -19.540 . 7.098 -1.504 5.201 115 . 16931 RAP H432 H432 H432 2H43 . H . . N 0 . . . 0 no no . . . . -19.416 . -6.960 . -19.907 . 5.919 -0.188 5.418 116 . 16931 RAP H433 H433 H433 3H43 . H . . N 0 . . . 0 no no . . . . -18.483 . -6.421 . -18.587 . 5.354 -1.847 5.106 117 . 16931 RAP H441 H441 H441 1H44 . H . . N 0 . . . 0 no no . . . . -25.747 . -12.159 . -13.659 . 5.973 3.141 -3.662 118 . 16931 RAP H442 H442 H442 2H44 . H . . N 0 . . . 0 no no . . . . -25.016 . -10.637 . -14.321 . 4.462 3.384 -2.754 119 . 16931 RAP H443 H443 H443 3H44 . H . . N 0 . . . 0 no no . . . . -26.178 . -11.472 . -15.281 . 6.030 3.519 -1.924 120 . 16931 RAP H451 H451 H451 1H45 . H . . N 0 . . . 0 no no . . . . -24.017 . -20.509 . -10.327 . 2.614 1.209 -9.332 121 . 16931 RAP H452 H452 H452 2H45 . H . . N 0 . . . 0 no no . . . . -24.823 . -19.933 . -11.887 . 1.744 -0.326 -9.564 122 . 16931 RAP H453 H453 H453 3H45 . H . . N 0 . . . 0 no no . . . . -23.224 . -20.466 . -11.996 . 1.047 1.192 -10.176 123 . 16931 RAP H461 H461 H461 1H46 . H . . N 0 . . . 0 no no . . . . -21.313 . -15.286 . -8.632 . -2.599 2.366 -6.364 124 . 16931 RAP H462 H462 H462 2H46 . H . . N 0 . . . 0 no no . . . . -22.904 . -16.093 . -8.981 . -1.246 2.810 -7.432 125 . 16931 RAP H463 H463 H463 3H46 . H . . N 0 . . . 0 no no . . . . -21.817 . -16.871 . -7.899 . -2.648 1.931 -8.089 126 . 16931 RAP H471 H471 H471 1H47 . H . . N 0 . . . 0 no no . . . . -20.500 . -15.067 . -14.197 . -5.946 -0.612 -2.329 127 . 16931 RAP H472 H472 H472 2H47 . H . . N 0 . . . 0 no no . . . . -18.760 . -15.632 . -14.229 . -5.264 0.577 -3.465 128 . 16931 RAP H473 H473 H473 3H47 . H . . N 0 . . . 0 no no . . . . -19.941 . -16.716 . -13.637 . -6.592 -0.488 -3.983 129 . 16931 RAP H481 H481 H481 1H48 . H . . N 0 . . . 0 no no . . . . -23.052 . -12.234 . -11.612 . -5.438 -4.520 -1.851 130 . 16931 RAP H482 H482 H482 2H48 . H . . N 0 . . . 0 no no . . . . -22.779 . -13.918 . -10.863 . -3.717 -4.441 -1.404 131 . 16931 RAP H483 H483 H483 3H48 . H . . N 0 . . . 0 no no . . . . -21.970 . -12.640 . -10.151 . -4.970 -4.105 -0.185 132 . 16931 RAP H491 H491 H491 1H49 . H . . N 0 . . . 0 no no . . . . -16.555 . -11.359 . -16.682 . -3.466 0.867 0.011 133 . 16931 RAP H492 H492 H492 2H49 . H . . N 0 . . . 0 no no . . . . -18.279 . -11.761 . -16.222 . -4.838 -0.239 0.256 134 . 16931 RAP H493 H493 H493 3H49 . H . . N 0 . . . 0 no no . . . . -17.810 . -10.117 . -16.204 . -4.794 1.325 1.104 135 . 16931 RAP H501 H501 H501 1H50 . H . . N 0 . . . 0 no no . . . . -26.060 . -12.080 . -19.029 . 9.215 0.306 -2.135 136 . 16931 RAP H502 H502 H502 2H50 . H . . N 0 . . . 0 no no . . . . -24.420 . -12.888 . -18.905 . 7.999 -0.722 -1.340 137 . 16931 RAP H503 H503 H503 3H50 . H . . N 0 . . . 0 no no . . . . -25.572 . -13.237 . -17.696 . 7.658 -0.012 -2.936 138 . 16931 RAP H511 H511 H511 1H51 . H . . N 0 . . . 0 no no . . . . -16.517 . -19.958 . -11.507 . -1.603 1.563 -3.210 139 . 16931 RAP H512 H512 H512 2H51 . H . . N 0 . . . 0 no no . . . . -18.321 . -19.990 . -11.692 . -1.686 1.760 -4.977 140 . 16931 RAP H513 H513 H513 3H51 . H . . N 0 . . . 0 no no . . . . -17.403 . -19.011 . -12.775 . -3.160 1.926 -3.993 141 . 16931 RAP H521 H521 H521 1H52 . H . . N 0 . . . 0 no no . . . . -13.959 . -17.537 . -9.937 . -8.029 1.697 6.893 142 . 16931 RAP H522 H522 H522 2H52 . H . . N 0 . . . 0 no no . . . . -14.345 . -16.000 . -9.028 . -7.259 3.221 6.391 143 . 16931 RAP H523 H523 H523 3H52 . H . . N 0 . . . 0 no no . . . . -15.516 . -16.600 . -10.122 . -7.911 2.107 5.165 144 . 16931 RAP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 O1 no N 1 . 16931 RAP 2 . DOUB C1 O2 no N 2 . 16931 RAP 3 . SING C1 C2 no N 3 . 16931 RAP 4 . SING O1 C34 no N 4 . 16931 RAP 5 . SING C2 C3 no N 5 . 16931 RAP 6 . SING C2 N7 no N 6 . 16931 RAP 7 . SING C2 H2 no N 7 . 16931 RAP 8 . SING C3 C4 no N 8 . 16931 RAP 9 . SING C3 H31A no N 9 . 16931 RAP 10 . SING C3 H32 no N 10 . 16931 RAP 11 . SING C4 C5 no N 11 . 16931 RAP 12 . SING C4 H41 no N 12 . 16931 RAP 13 . SING C4 H42 no N 13 . 16931 RAP 14 . SING C5 C6 no N 14 . 16931 RAP 15 . SING C5 H51 no N 15 . 16931 RAP 16 . SING C5 H52 no N 16 . 16931 RAP 17 . SING C6 N7 no N 17 . 16931 RAP 18 . SING C6 H61 no N 18 . 16931 RAP 19 . SING C6 H62 no N 19 . 16931 RAP 20 . SING N7 C8 no N 20 . 16931 RAP 21 . DOUB C8 O3 no N 21 . 16931 RAP 22 . SING C8 C9 no N 22 . 16931 RAP 23 . DOUB C9 O4 no N 23 . 16931 RAP 24 . SING C9 C10 no N 24 . 16931 RAP 25 . SING C10 O5 no N 25 . 16931 RAP 26 . SING C10 O6 no N 26 . 16931 RAP 27 . SING C10 C11 no N 27 . 16931 RAP 28 . SING O5 C14 no N 28 . 16931 RAP 29 . SING O6 HO6 no N 29 . 16931 RAP 30 . SING C11 C12 no N 30 . 16931 RAP 31 . SING C11 C43 no N 31 . 16931 RAP 32 . SING C11 H11 no N 32 . 16931 RAP 33 . SING C12 C13 no N 33 . 16931 RAP 34 . SING C12 H121 no N 34 . 16931 RAP 35 . SING C12 H122 no N 35 . 16931 RAP 36 . SING C13 C14 no N 36 . 16931 RAP 37 . SING C13 H131 no N 37 . 16931 RAP 38 . SING C13 H132 no N 38 . 16931 RAP 39 . SING C14 C15 no N 39 . 16931 RAP 40 . SING C14 H14 no N 40 . 16931 RAP 41 . SING C15 C16 no N 41 . 16931 RAP 42 . SING C15 H151 no N 42 . 16931 RAP 43 . SING C15 H152 no N 43 . 16931 RAP 44 . SING C16 O7 no N 44 . 16931 RAP 45 . SING C16 C17 no N 45 . 16931 RAP 46 . SING C16 H16 no N 46 . 16931 RAP 47 . SING O7 C50 no N 47 . 16931 RAP 48 . DOUB C17 C18 no E 48 . 16931 RAP 49 . SING C17 C44 no N 49 . 16931 RAP 50 . SING C18 C19 no N 50 . 16931 RAP 51 . SING C18 H18 no N 51 . 16931 RAP 52 . DOUB C19 C20 no E 52 . 16931 RAP 53 . SING C19 H19 no N 53 . 16931 RAP 54 . SING C20 C21 no N 54 . 16931 RAP 55 . SING C20 H20 no N 55 . 16931 RAP 56 . DOUB C21 C22 no E 56 . 16931 RAP 57 . SING C21 H21 no N 57 . 16931 RAP 58 . SING C22 C23 no N 58 . 16931 RAP 59 . SING C22 H22 no N 59 . 16931 RAP 60 . SING C23 C24 no N 60 . 16931 RAP 61 . SING C23 C45 no N 61 . 16931 RAP 62 . SING C23 H23 no N 62 . 16931 RAP 63 . SING C24 C25 no N 63 . 16931 RAP 64 . SING C24 H241 no N 64 . 16931 RAP 65 . SING C24 H242 no N 65 . 16931 RAP 66 . SING C25 C26 no N 66 . 16931 RAP 67 . SING C25 C46 no N 67 . 16931 RAP 68 . SING C25 H25 no N 68 . 16931 RAP 69 . DOUB C26 O8 no N 69 . 16931 RAP 70 . SING C26 C27 no N 70 . 16931 RAP 71 . SING C27 O9 no N 71 . 16931 RAP 72 . SING C27 C28 no N 72 . 16931 RAP 73 . SING C27 H27 no N 73 . 16931 RAP 74 . SING O9 C51 no N 74 . 16931 RAP 75 . SING C28 O10 no N 75 . 16931 RAP 76 . SING C28 C29 no N 76 . 16931 RAP 77 . SING C28 H28 no N 77 . 16931 RAP 78 . SING O10 HO1 no N 78 . 16931 RAP 79 . DOUB C29 C30 no E 79 . 16931 RAP 80 . SING C29 C47 no N 80 . 16931 RAP 81 . SING C30 C31 no N 81 . 16931 RAP 82 . SING C30 H30 no N 82 . 16931 RAP 83 . SING C31 C32 no N 83 . 16931 RAP 84 . SING C31 C48 no N 84 . 16931 RAP 85 . SING C31 H31 no N 85 . 16931 RAP 86 . DOUB C32 O11 no N 86 . 16931 RAP 87 . SING C32 C33 no N 87 . 16931 RAP 88 . SING C33 C34 no N 88 . 16931 RAP 89 . SING C33 H331 no N 89 . 16931 RAP 90 . SING C33 H332 no N 90 . 16931 RAP 91 . SING C34 C35 no N 91 . 16931 RAP 92 . SING C34 H34 no N 92 . 16931 RAP 93 . SING C35 C36 no N 93 . 16931 RAP 94 . SING C35 C49 no N 94 . 16931 RAP 95 . SING C35 H35 no N 95 . 16931 RAP 96 . SING C36 C37 no N 96 . 16931 RAP 97 . SING C36 H361 no N 97 . 16931 RAP 98 . SING C36 H362 no N 98 . 16931 RAP 99 . SING C37 C38 no N 99 . 16931 RAP 100 . SING C37 C42 no N 100 . 16931 RAP 101 . SING C37 H37 no N 101 . 16931 RAP 102 . SING C38 C39 no N 102 . 16931 RAP 103 . SING C38 H381 no N 103 . 16931 RAP 104 . SING C38 H382 no N 104 . 16931 RAP 105 . SING C39 O12 no N 105 . 16931 RAP 106 . SING C39 C40 no N 106 . 16931 RAP 107 . SING C39 H39 no N 107 . 16931 RAP 108 . SING O12 C52 no N 108 . 16931 RAP 109 . SING C40 O13 no N 109 . 16931 RAP 110 . SING C40 C41 no N 110 . 16931 RAP 111 . SING C40 H40 no N 111 . 16931 RAP 112 . SING O13 HO3 no N 112 . 16931 RAP 113 . SING C41 C42 no N 113 . 16931 RAP 114 . SING C41 H411 no N 114 . 16931 RAP 115 . SING C41 H412 no N 115 . 16931 RAP 116 . SING C42 H421 no N 116 . 16931 RAP 117 . SING C42 H422 no N 117 . 16931 RAP 118 . SING C43 H431 no N 118 . 16931 RAP 119 . SING C43 H432 no N 119 . 16931 RAP 120 . SING C43 H433 no N 120 . 16931 RAP 121 . SING C44 H441 no N 121 . 16931 RAP 122 . SING C44 H442 no N 122 . 16931 RAP 123 . SING C44 H443 no N 123 . 16931 RAP 124 . SING C45 H451 no N 124 . 16931 RAP 125 . SING C45 H452 no N 125 . 16931 RAP 126 . SING C45 H453 no N 126 . 16931 RAP 127 . SING C46 H461 no N 127 . 16931 RAP 128 . SING C46 H462 no N 128 . 16931 RAP 129 . SING C46 H463 no N 129 . 16931 RAP 130 . SING C47 H471 no N 130 . 16931 RAP 131 . SING C47 H472 no N 131 . 16931 RAP 132 . SING C47 H473 no N 132 . 16931 RAP 133 . SING C48 H481 no N 133 . 16931 RAP 134 . SING C48 H482 no N 134 . 16931 RAP 135 . SING C48 H483 no N 135 . 16931 RAP 136 . SING C49 H491 no N 136 . 16931 RAP 137 . SING C49 H492 no N 137 . 16931 RAP 138 . SING C49 H493 no N 138 . 16931 RAP 139 . SING C50 H501 no N 139 . 16931 RAP 140 . SING C50 H502 no N 140 . 16931 RAP 141 . SING C50 H503 no N 141 . 16931 RAP 142 . SING C51 H511 no N 142 . 16931 RAP 143 . SING C51 H512 no N 143 . 16931 RAP 144 . SING C51 H513 no N 144 . 16931 RAP 145 . SING C52 H521 no N 145 . 16931 RAP 146 . SING C52 H522 no N 146 . 16931 RAP 147 . SING C52 H523 no N 147 . 16931 RAP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16931 _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 . . . . 16931 1 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16931 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16931 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16931 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16931 1 6 rapamycin 'natural abundance' . . 2 $entity_RAP . . 1.5 . . mM . . . . 16931 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16931 _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 . . . . 16931 2 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16931 2 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16931 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16931 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16931 2 6 rapamycin 'natural abundance' . . 2 $entity_RAP . . 1.5 . . mM . . . . 16931 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16931 _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 . . . . 16931 3 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16931 3 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16931 3 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16931 3 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16931 3 6 rapamycin 'natural abundance' . . 2 $entity_RAP . . 1.5 . . mM . . . . 16931 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 16931 _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 . . . . 16931 4 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16931 4 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16931 4 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16931 4 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16931 4 6 rapamycin 'natural abundance' . . 2 $entity_RAP . . 1.5 . . mM . . . . 16931 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 16931 _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 . . . . 16931 5 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16931 5 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16931 5 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16931 5 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16931 5 6 rapamycin 'natural abundance' . . 2 $entity_RAP . . 1.5 . . mM . . . . 16931 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 16931 _Sample_condition_list.ID 1 _Sample_condition_list.Details '1.5 mM FKBP12, 1 molar equivalent rapamycin, 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 16931 1 pressure 1 . atm 16931 1 temperature 298.15 . K 16931 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 16931 _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 . . 16931 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16931 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16931 _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' . . 16931 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16931 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 16931 _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' . . 16931 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16931 3 stop_ save_ save_relxn2.2 _Software.Sf_category software _Software.Sf_framecode relxn2.2 _Software.Entry_ID 16931 _Software.ID 4 _Software.Name relxn2.2 _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16931 4 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 16931 _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 16931 _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 16931 _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 . . . 16931 1 2 spectrometer_2 Varian INOVA . 600 . . . 16931 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 16931 _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 . . . . . . . . . . . . . . . . . . . . . 16931 1 2 HNCACB no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16931 1 3 HCCH3-TOCSY no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16931 1 4 '2D HMBC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16931 1 5 '3D LRCC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16931 1 6 (HB)CB(CGCD)HD no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16931 1 7 (HB)CB(CGCDCE)HE no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16931 1 8 '15N T1' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16931 1 9 '15N T2' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16931 1 10 '{1H}-15N NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16931 1 11 '2H T1' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16931 1 12 '2H T2' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16931 1 13 'ARO 13C T1' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16931 1 14 'ARO 13C T2' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16931 1 15 'ARO {1H}-13C NOE' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16931 1 stop_ save_ save_2H_T1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2H_T1 _NMR_spec_expt.Entry_ID 16931 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 2H_T1 _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'Relaxation of Dz magnetization was measured based on the methods described in Millet et al. JACS (2002) 124:6439' save_ save_2H_T2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2H_T2 _NMR_spec_expt.Entry_ID 16931 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 2H_T2 _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'Methyl 2H magnetization was measured based on the methods described in Millet et al. JACS (2002) 124:6439' save_ save_ARO_13C_T1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode ARO_13C_T1 _NMR_spec_expt.Entry_ID 16931 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name ARO_13C_T1 _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'Aromatic 13C relaxation parameters were measured using slight modifications to the canonical 15N T1, T2, and NOE experiments described in Farrow et al. Biochemistry (1994) 33:5984' save_ save_ARO_13C_T2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode ARO_13C_T2 _NMR_spec_expt.Entry_ID 16931 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name ARO_13C_T2 _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'Aromatic 13C relaxation parameters were measured using slight modifications to the canonical 15N T1, T2, and NOE experiments described in Farrow et al. Biochemistry (1994) 33:5984' save_ save_ARO_{1H}-13C_NOE _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode ARO_{1H}-13C_NOE _NMR_spec_expt.Entry_ID 16931 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name ARO_{1H}-13C_NOE _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'Aromatic 13C relaxation parameters were measured using slight modifications to the canonical 15N T1, T2, and NOE experiments described in Farrow et al. Biochemistry (1994) 33:5984' 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 16931 _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 . . . . . . . . . 16931 1 H 1 water protons . . . . ppm 4.753 internal direct 1.000000000 . . . . . . . . . 16931 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16931 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 16931 _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 . . . 16931 1 2 HNCACB . . . 16931 1 3 HCCH3-TOCSY . . . 16931 1 4 '2D HMBC' . . . 16931 1 5 '3D LRCC' . . . 16931 1 6 (HB)CB(CGCD)HD . . . 16931 1 7 (HB)CB(CGCDCE)HE . . . 16931 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 45.4905 . . 1 . . . . 1 GLY CA . 16931 1 2 . 1 1 1 1 GLY N N 15 112.1177 . . 1 . . . . 1 GLY N . 16931 1 3 . 1 1 2 2 VAL H H 1 7.6439 . . 1 . . . . 2 VAL HN . 16931 1 4 . 1 1 2 2 VAL HG11 H 1 0.8840 . . 2 . . . . 2 VAL HG11 . 16931 1 5 . 1 1 2 2 VAL HG12 H 1 0.8840 . . 2 . . . . 2 VAL HG11 . 16931 1 6 . 1 1 2 2 VAL HG13 H 1 0.8840 . . 2 . . . . 2 VAL HG11 . 16931 1 7 . 1 1 2 2 VAL HG21 H 1 0.7870 . . 2 . . . . 2 VAL HG21 . 16931 1 8 . 1 1 2 2 VAL HG22 H 1 0.7870 . . 2 . . . . 2 VAL HG21 . 16931 1 9 . 1 1 2 2 VAL HG23 H 1 0.7870 . . 2 . . . . 2 VAL HG21 . 16931 1 10 . 1 1 2 2 VAL CA C 13 59.3122 . . 1 . . . . 2 VAL CA . 16931 1 11 . 1 1 2 2 VAL CB C 13 34.6908 . . 1 . . . . 2 VAL CB . 16931 1 12 . 1 1 2 2 VAL CG1 C 13 18.7450 . . 2 . . . . 2 VAL CG1 . 16931 1 13 . 1 1 2 2 VAL CG2 C 13 22.3580 . . 2 . . . . 2 VAL CG2 . 16931 1 14 . 1 1 2 2 VAL N N 15 117.6606 . . 1 . . . . 2 VAL N . 16931 1 15 . 1 1 3 3 GLN H H 1 8.5389 . . 1 . . . . 3 GLN HN . 16931 1 16 . 1 1 3 3 GLN CA C 13 54.1963 . . 1 . . . . 3 GLN CA . 16931 1 17 . 1 1 3 3 GLN CB C 13 31.7700 . . 1 . . . . 3 GLN CB . 16931 1 18 . 1 1 3 3 GLN N N 15 127.2610 . . 1 . . . . 3 GLN N . 16931 1 19 . 1 1 4 4 VAL H H 1 8.8322 . . 1 . . . . 4 VAL HN . 16931 1 20 . 1 1 4 4 VAL HG11 H 1 0.6160 . . 2 . . . . 4 VAL HG11 . 16931 1 21 . 1 1 4 4 VAL HG12 H 1 0.6160 . . 2 . . . . 4 VAL HG11 . 16931 1 22 . 1 1 4 4 VAL HG13 H 1 0.6160 . . 2 . . . . 4 VAL HG11 . 16931 1 23 . 1 1 4 4 VAL HG21 H 1 0.7660 . . 2 . . . . 4 VAL HG21 . 16931 1 24 . 1 1 4 4 VAL HG22 H 1 0.7660 . . 2 . . . . 4 VAL HG21 . 16931 1 25 . 1 1 4 4 VAL HG23 H 1 0.7660 . . 2 . . . . 4 VAL HG21 . 16931 1 26 . 1 1 4 4 VAL CA C 13 61.9623 . . 1 . . . . 4 VAL CA . 16931 1 27 . 1 1 4 4 VAL CB C 13 33.1924 . . 1 . . . . 4 VAL CB . 16931 1 28 . 1 1 4 4 VAL CG1 C 13 20.6510 . . 2 . . . . 4 VAL CG1 . 16931 1 29 . 1 1 4 4 VAL CG2 C 13 21.0840 . . 2 . . . . 4 VAL CG2 . 16931 1 30 . 1 1 4 4 VAL N N 15 125.4610 . . 1 . . . . 4 VAL N . 16931 1 31 . 1 1 5 5 GLU H H 1 8.9862 . . 1 . . . . 5 GLU HN . 16931 1 32 . 1 1 5 5 GLU CA C 13 54.4165 . . 1 . . . . 5 GLU CA . 16931 1 33 . 1 1 5 5 GLU CB C 13 33.0576 . . 1 . . . . 5 GLU CB . 16931 1 34 . 1 1 5 5 GLU N N 15 128.8248 . . 1 . . . . 5 GLU N . 16931 1 35 . 1 1 6 6 THR CA C 13 66.6520 . . 1 . . . . 6 THR CA . 16931 1 36 . 1 1 6 6 THR CB C 13 68.7338 . . 1 . . . . 6 THR CB . 16931 1 37 . 1 1 7 7 ILE H H 1 9.3728 . . 1 . . . . 7 ILE HN . 16931 1 38 . 1 1 7 7 ILE HD11 H 1 0.7210 . . 1 . . . . 7 ILE HD11 . 16931 1 39 . 1 1 7 7 ILE HD12 H 1 0.7210 . . 1 . . . . 7 ILE HD11 . 16931 1 40 . 1 1 7 7 ILE HD13 H 1 0.7210 . . 1 . . . . 7 ILE HD11 . 16931 1 41 . 1 1 7 7 ILE HG21 H 1 0.8700 . . 1 . . . . 7 ILE HG21 . 16931 1 42 . 1 1 7 7 ILE HG22 H 1 0.8700 . . 1 . . . . 7 ILE HG21 . 16931 1 43 . 1 1 7 7 ILE HG23 H 1 0.8700 . . 1 . . . . 7 ILE HG21 . 16931 1 44 . 1 1 7 7 ILE CA C 13 63.1605 . . 1 . . . . 7 ILE CA . 16931 1 45 . 1 1 7 7 ILE CB C 13 39.6864 . . 1 . . . . 7 ILE CB . 16931 1 46 . 1 1 7 7 ILE CD1 C 13 13.4580 . . 1 . . . . 7 ILE CD1 . 16931 1 47 . 1 1 7 7 ILE CG2 C 13 16.6200 . . 1 . . . . 7 ILE CG2 . 16931 1 48 . 1 1 7 7 ILE N N 15 129.7454 . . 1 . . . . 7 ILE N . 16931 1 49 . 1 1 8 8 SER H H 1 8.3035 . . 1 . . . . 8 SER HN . 16931 1 50 . 1 1 8 8 SER CA C 13 55.5625 . . 1 . . . . 8 SER CA . 16931 1 51 . 1 1 8 8 SER CB C 13 64.3919 . . 1 . . . . 8 SER CB . 16931 1 52 . 1 1 8 8 SER N N 15 114.8150 . . 1 . . . . 8 SER N . 16931 1 53 . 1 1 9 9 PRO CA C 13 63.6186 . . 1 . . . . 9 PRO CA . 16931 1 54 . 1 1 9 9 PRO CB C 13 32.9958 . . 1 . . . . 9 PRO CB . 16931 1 55 . 1 1 9 9 PRO N N 15 107.8620 . . 1 . . . . 9 PRO N . 16931 1 56 . 1 1 10 10 GLY H H 1 8.4880 . . 1 . . . . 10 GLY HN . 16931 1 57 . 1 1 10 10 GLY CA C 13 44.1971 . . 1 . . . . 10 GLY CA . 16931 1 58 . 1 1 10 10 GLY N N 15 107.8900 . . 1 . . . . 10 GLY N . 16931 1 59 . 1 1 11 11 ASP H H 1 8.0537 . . 1 . . . . 11 ASP HN . 16931 1 60 . 1 1 11 11 ASP CA C 13 54.6188 . . 1 . . . . 11 ASP CA . 16931 1 61 . 1 1 11 11 ASP CB C 13 39.4703 . . 1 . . . . 11 ASP CB . 16931 1 62 . 1 1 11 11 ASP N N 15 118.8428 . . 1 . . . . 11 ASP N . 16931 1 63 . 1 1 12 12 GLY H H 1 8.7176 . . 1 . . . . 12 GLY HN . 16931 1 64 . 1 1 12 12 GLY CA C 13 46.0820 . . 1 . . . . 12 GLY CA . 16931 1 65 . 1 1 12 12 GLY N N 15 108.3030 . . 1 . . . . 12 GLY N . 16931 1 66 . 1 1 13 13 ARG H H 1 8.5431 . . 1 . . . . 13 ARG HN . 16931 1 67 . 1 1 13 13 ARG CA C 13 56.8074 . . 1 . . . . 13 ARG CA . 16931 1 68 . 1 1 13 13 ARG CB C 13 34.4775 . . 1 . . . . 13 ARG CB . 16931 1 69 . 1 1 13 13 ARG N N 15 117.6769 . . 1 . . . . 13 ARG N . 16931 1 70 . 1 1 14 14 THR H H 1 10.2431 . . 1 . . . . 14 THR HN . 16931 1 71 . 1 1 14 14 THR HG21 H 1 1.0820 . . 1 . . . . 14 THR HG21 . 16931 1 72 . 1 1 14 14 THR HG22 H 1 1.0820 . . 1 . . . . 14 THR HG21 . 16931 1 73 . 1 1 14 14 THR HG23 H 1 1.0820 . . 1 . . . . 14 THR HG21 . 16931 1 74 . 1 1 14 14 THR CA C 13 61.9738 . . 1 . . . . 14 THR CA . 16931 1 75 . 1 1 14 14 THR CB C 13 66.3289 . . 1 . . . . 14 THR CB . 16931 1 76 . 1 1 14 14 THR CG2 C 13 22.3650 . . 1 . . . . 14 THR CG2 . 16931 1 77 . 1 1 14 14 THR N N 15 125.4398 . . 1 . . . . 14 THR N . 16931 1 78 . 1 1 15 15 PHE H H 1 8.1324 . . 1 . . . . 15 PHE HN . 16931 1 79 . 1 1 15 15 PHE HD1 H 1 7.0484 . . 3 . . . . 15 PHE HD1 . 16931 1 80 . 1 1 15 15 PHE CA C 13 54.5639 . . 1 . . . . 15 PHE CA . 16931 1 81 . 1 1 15 15 PHE CB C 13 39.8489 . . 1 . . . . 15 PHE CB . 16931 1 82 . 1 1 15 15 PHE CD1 C 13 132.7917 . . 3 . . . . 15 PHE CD1 . 16931 1 83 . 1 1 15 15 PHE N N 15 124.9421 . . 1 . . . . 15 PHE N . 16931 1 84 . 1 1 16 16 PRO CA C 13 62.8672 . . 1 . . . . 16 PRO CA . 16931 1 85 . 1 1 16 16 PRO CB C 13 33.4857 . . 1 . . . . 16 PRO CB . 16931 1 86 . 1 1 17 17 LYS H H 1 8.5386 . . 1 . . . . 17 LYS HN . 16931 1 87 . 1 1 17 17 LYS CA C 13 53.5629 . . 1 . . . . 17 LYS CA . 16931 1 88 . 1 1 17 17 LYS CB C 13 34.8921 . . 1 . . . . 17 LYS CB . 16931 1 89 . 1 1 17 17 LYS N N 15 121.5244 . . 1 . . . . 17 LYS N . 16931 1 90 . 1 1 18 18 ARG H H 1 8.4560 . . 1 . . . . 18 ARG HN . 16931 1 91 . 1 1 18 18 ARG CA C 13 58.6852 . . 1 . . . . 18 ARG CA . 16931 1 92 . 1 1 18 18 ARG CB C 13 29.7341 . . 1 . . . . 18 ARG CB . 16931 1 93 . 1 1 18 18 ARG N N 15 120.3574 . . 1 . . . . 18 ARG N . 16931 1 94 . 1 1 19 19 GLY H H 1 8.9278 . . 1 . . . . 19 GLY HN . 16931 1 95 . 1 1 19 19 GLY CA C 13 44.9811 . . 1 . . . . 19 GLY CA . 16931 1 96 . 1 1 19 19 GLY N N 15 113.1462 . . 1 . . . . 19 GLY N . 16931 1 97 . 1 1 20 20 GLN H H 1 8.1006 . . 1 . . . . 20 GLN HN . 16931 1 98 . 1 1 20 20 GLN CA C 13 56.3615 . . 1 . . . . 20 GLN CA . 16931 1 99 . 1 1 20 20 GLN CB C 13 30.9503 . . 1 . . . . 20 GLN CB . 16931 1 100 . 1 1 20 20 GLN N N 15 118.9803 . . 1 . . . . 20 GLN N . 16931 1 101 . 1 1 21 21 THR H H 1 8.6716 . . 1 . . . . 21 THR HN . 16931 1 102 . 1 1 21 21 THR HG21 H 1 0.8610 . . 1 . . . . 21 THR HG21 . 16931 1 103 . 1 1 21 21 THR HG22 H 1 0.8610 . . 1 . . . . 21 THR HG21 . 16931 1 104 . 1 1 21 21 THR HG23 H 1 0.8610 . . 1 . . . . 21 THR HG21 . 16931 1 105 . 1 1 21 21 THR CA C 13 63.0243 . . 1 . . . . 21 THR CA . 16931 1 106 . 1 1 21 21 THR CB C 13 68.7361 . . 1 . . . . 21 THR CB . 16931 1 107 . 1 1 21 21 THR CG2 C 13 21.5440 . . 1 . . . . 21 THR CG2 . 16931 1 108 . 1 1 21 21 THR N N 15 119.9233 . . 1 . . . . 21 THR N . 16931 1 109 . 1 1 22 22 CYS H H 1 8.8317 . . 1 . . . . 22 CYS HN . 16931 1 110 . 1 1 22 22 CYS CA C 13 58.1054 . . 1 . . . . 22 CYS CA . 16931 1 111 . 1 1 22 22 CYS CB C 13 29.3421 . . 1 . . . . 22 CYS CB . 16931 1 112 . 1 1 22 22 CYS N N 15 126.0980 . . 1 . . . . 22 CYS N . 16931 1 113 . 1 1 23 23 VAL H H 1 8.1469 . . 1 . . . . 23 VAL HN . 16931 1 114 . 1 1 23 23 VAL HG11 H 1 0.7830 . . 2 . . . . 23 VAL HG11 . 16931 1 115 . 1 1 23 23 VAL HG12 H 1 0.7830 . . 2 . . . . 23 VAL HG11 . 16931 1 116 . 1 1 23 23 VAL HG13 H 1 0.7830 . . 2 . . . . 23 VAL HG11 . 16931 1 117 . 1 1 23 23 VAL HG21 H 1 0.6500 . . 2 . . . . 23 VAL HG21 . 16931 1 118 . 1 1 23 23 VAL HG22 H 1 0.6500 . . 2 . . . . 23 VAL HG21 . 16931 1 119 . 1 1 23 23 VAL HG23 H 1 0.6500 . . 2 . . . . 23 VAL HG21 . 16931 1 120 . 1 1 23 23 VAL CA C 13 61.5848 . . 1 . . . . 23 VAL CA . 16931 1 121 . 1 1 23 23 VAL CB C 13 31.6029 . . 1 . . . . 23 VAL CB . 16931 1 122 . 1 1 23 23 VAL CG1 C 13 21.3510 . . 2 . . . . 23 VAL CG1 . 16931 1 123 . 1 1 23 23 VAL CG2 C 13 19.8370 . . 2 . . . . 23 VAL CG2 . 16931 1 124 . 1 1 23 23 VAL N N 15 123.6485 . . 1 . . . . 23 VAL N . 16931 1 125 . 1 1 24 24 VAL H H 1 9.7990 . . 1 . . . . 24 VAL HN . 16931 1 126 . 1 1 24 24 VAL HG11 H 1 1.0000 . . 2 . . . . 24 VAL HG11 . 16931 1 127 . 1 1 24 24 VAL HG12 H 1 1.0000 . . 2 . . . . 24 VAL HG11 . 16931 1 128 . 1 1 24 24 VAL HG13 H 1 1.0000 . . 2 . . . . 24 VAL HG11 . 16931 1 129 . 1 1 24 24 VAL HG21 H 1 1.4900 . . 2 . . . . 24 VAL HG21 . 16931 1 130 . 1 1 24 24 VAL HG22 H 1 1.4900 . . 2 . . . . 24 VAL HG21 . 16931 1 131 . 1 1 24 24 VAL HG23 H 1 1.4900 . . 2 . . . . 24 VAL HG21 . 16931 1 132 . 1 1 24 24 VAL CA C 13 58.1594 . . 1 . . . . 24 VAL CA . 16931 1 133 . 1 1 24 24 VAL CB C 13 36.2021 . . 1 . . . . 24 VAL CB . 16931 1 134 . 1 1 24 24 VAL CG1 C 13 21.4350 . . 2 . . . . 24 VAL CG1 . 16931 1 135 . 1 1 24 24 VAL CG2 C 13 21.0310 . . 2 . . . . 24 VAL CG2 . 16931 1 136 . 1 1 24 24 VAL N N 15 119.1379 . . 1 . . . . 24 VAL N . 16931 1 137 . 1 1 25 25 HIS H H 1 8.4971 . . 1 . . . . 25 HIS HN . 16931 1 138 . 1 1 25 25 HIS HD2 H 1 6.9762 . . 1 . . . . 25 HIS HD2 . 16931 1 139 . 1 1 25 25 HIS CA C 13 55.0228 . . 1 . . . . 25 HIS CA . 16931 1 140 . 1 1 25 25 HIS CB C 13 35.7609 . . 1 . . . . 25 HIS CB . 16931 1 141 . 1 1 25 25 HIS CD2 C 13 117.6085 . . 1 . . . . 25 HIS CD2 . 16931 1 142 . 1 1 25 25 HIS N N 15 117.8029 . . 1 . . . . 25 HIS N . 16931 1 143 . 1 1 26 26 TYR H H 1 10.0246 . . 1 . . . . 26 TYR HN . 16931 1 144 . 1 1 26 26 TYR CA C 13 55.8014 . . 1 . . . . 26 TYR CA . 16931 1 145 . 1 1 26 26 TYR CB C 13 44.9979 . . 1 . . . . 26 TYR CB . 16931 1 146 . 1 1 26 26 TYR N N 15 118.5369 . . 1 . . . . 26 TYR N . 16931 1 147 . 1 1 27 27 THR H H 1 8.9245 . . 1 . . . . 27 THR HN . 16931 1 148 . 1 1 27 27 THR HG21 H 1 1.2740 . . 1 . . . . 27 THR HG21 . 16931 1 149 . 1 1 27 27 THR HG22 H 1 1.2740 . . 1 . . . . 27 THR HG21 . 16931 1 150 . 1 1 27 27 THR HG23 H 1 1.2740 . . 1 . . . . 27 THR HG21 . 16931 1 151 . 1 1 27 27 THR CA C 13 62.7800 . . 1 . . . . 27 THR CA . 16931 1 152 . 1 1 27 27 THR CB C 13 72.2435 . . 1 . . . . 27 THR CB . 16931 1 153 . 1 1 27 27 THR CG2 C 13 22.0570 . . 1 . . . . 27 THR CG2 . 16931 1 154 . 1 1 27 27 THR N N 15 117.0126 . . 1 . . . . 27 THR N . 16931 1 155 . 1 1 28 28 GLY H H 1 9.3315 . . 1 . . . . 28 GLY HN . 16931 1 156 . 1 1 28 28 GLY CA C 13 45.5669 . . 1 . . . . 28 GLY CA . 16931 1 157 . 1 1 28 28 GLY N N 15 115.0989 . . 1 . . . . 28 GLY N . 16931 1 158 . 1 1 29 29 MET H H 1 8.9934 . . 1 . . . . 29 MET HN . 16931 1 159 . 1 1 29 29 MET HE1 H 1 1.9147 . . 1 . . . . 29 MET HE1 . 16931 1 160 . 1 1 29 29 MET HE2 H 1 1.9147 . . 1 . . . . 29 MET HE1 . 16931 1 161 . 1 1 29 29 MET HE3 H 1 1.9147 . . 1 . . . . 29 MET HE1 . 16931 1 162 . 1 1 29 29 MET CA C 13 54.2446 . . 1 . . . . 29 MET CA . 16931 1 163 . 1 1 29 29 MET CB C 13 37.8866 . . 1 . . . . 29 MET CB . 16931 1 164 . 1 1 29 29 MET CE C 13 16.9300 . . 1 . . . . 29 MET CE . 16931 1 165 . 1 1 29 29 MET N N 15 124.9488 . . 1 . . . . 29 MET N . 16931 1 166 . 1 1 30 30 LEU H H 1 8.4000 . . 1 . . . . 30 LEU HN . 16931 1 167 . 1 1 30 30 LEU HD11 H 1 1.0880 . . 2 . . . . 30 LEU HD11 . 16931 1 168 . 1 1 30 30 LEU HD12 H 1 1.0880 . . 2 . . . . 30 LEU HD11 . 16931 1 169 . 1 1 30 30 LEU HD13 H 1 1.0880 . . 2 . . . . 30 LEU HD11 . 16931 1 170 . 1 1 30 30 LEU HD21 H 1 0.9210 . . 2 . . . . 30 LEU HD21 . 16931 1 171 . 1 1 30 30 LEU HD22 H 1 0.9210 . . 2 . . . . 30 LEU HD21 . 16931 1 172 . 1 1 30 30 LEU HD23 H 1 0.9210 . . 2 . . . . 30 LEU HD21 . 16931 1 173 . 1 1 30 30 LEU CA C 13 54.2885 . . 1 . . . . 30 LEU CA . 16931 1 174 . 1 1 30 30 LEU CB C 13 41.7674 . . 1 . . . . 30 LEU CB . 16931 1 175 . 1 1 30 30 LEU CD1 C 13 25.7950 . . 2 . . . . 30 LEU CD1 . 16931 1 176 . 1 1 30 30 LEU CD2 C 13 23.0660 . . 2 . . . . 30 LEU CD2 . 16931 1 177 . 1 1 30 30 LEU N N 15 119.5899 . . 1 . . . . 30 LEU N . 16931 1 178 . 1 1 31 31 GLU H H 1 8.9592 . . 1 . . . . 31 GLU HN . 16931 1 179 . 1 1 31 31 GLU CA C 13 59.7430 . . 1 . . . . 31 GLU CA . 16931 1 180 . 1 1 31 31 GLU CB C 13 29.9646 . . 1 . . . . 31 GLU CB . 16931 1 181 . 1 1 31 31 GLU N N 15 120.7864 . . 1 . . . . 31 GLU N . 16931 1 182 . 1 1 32 32 ASP H H 1 7.8837 . . 1 . . . . 32 ASP HN . 16931 1 183 . 1 1 32 32 ASP CA C 13 53.7301 . . 1 . . . . 32 ASP CA . 16931 1 184 . 1 1 32 32 ASP CB C 13 40.0508 . . 1 . . . . 32 ASP CB . 16931 1 185 . 1 1 32 32 ASP N N 15 115.5515 . . 1 . . . . 32 ASP N . 16931 1 186 . 1 1 33 33 GLY H H 1 8.2290 . . 1 . . . . 33 GLY HN . 16931 1 187 . 1 1 33 33 GLY CA C 13 44.9451 . . 1 . . . . 33 GLY CA . 16931 1 188 . 1 1 33 33 GLY N N 15 108.5285 . . 1 . . . . 33 GLY N . 16931 1 189 . 1 1 34 34 LYS H H 1 7.8773 . . 1 . . . . 34 LYS HN . 16931 1 190 . 1 1 34 34 LYS CA C 13 57.3865 . . 1 . . . . 34 LYS CA . 16931 1 191 . 1 1 34 34 LYS CB C 13 32.7680 . . 1 . . . . 34 LYS CB . 16931 1 192 . 1 1 34 34 LYS N N 15 121.8538 . . 1 . . . . 34 LYS N . 16931 1 193 . 1 1 35 35 LYS H H 1 8.5682 . . 1 . . . . 35 LYS HN . 16931 1 194 . 1 1 35 35 LYS CA C 13 56.5490 . . 1 . . . . 35 LYS CA . 16931 1 195 . 1 1 35 35 LYS CB C 13 33.0771 . . 1 . . . . 35 LYS CB . 16931 1 196 . 1 1 35 35 LYS N N 15 128.0490 . . 1 . . . . 35 LYS N . 16931 1 197 . 1 1 36 36 PHE H H 1 8.3495 . . 1 . . . . 36 PHE HN . 16931 1 198 . 1 1 36 36 PHE HD1 H 1 6.9413 . . 3 . . . . 36 PHE HD1 . 16931 1 199 . 1 1 36 36 PHE CA C 13 55.5330 . . 1 . . . . 36 PHE CA . 16931 1 200 . 1 1 36 36 PHE CB C 13 40.8881 . . 1 . . . . 36 PHE CB . 16931 1 201 . 1 1 36 36 PHE CD1 C 13 132.4832 . . 3 . . . . 36 PHE CD1 . 16931 1 202 . 1 1 36 36 PHE N N 15 120.6573 . . 1 . . . . 36 PHE N . 16931 1 203 . 1 1 37 37 ASP H H 1 7.0178 . . 1 . . . . 37 ASP HN . 16931 1 204 . 1 1 37 37 ASP CA C 13 54.6055 . . 1 . . . . 37 ASP CA . 16931 1 205 . 1 1 37 37 ASP CB C 13 43.2281 . . 1 . . . . 37 ASP CB . 16931 1 206 . 1 1 37 37 ASP N N 15 118.4682 . . 1 . . . . 37 ASP N . 16931 1 207 . 1 1 38 38 SER H H 1 8.5026 . . 1 . . . . 38 SER HN . 16931 1 208 . 1 1 38 38 SER CA C 13 56.8904 . . 1 . . . . 38 SER CA . 16931 1 209 . 1 1 38 38 SER CB C 13 64.9769 . . 1 . . . . 38 SER CB . 16931 1 210 . 1 1 38 38 SER N N 15 118.6697 . . 1 . . . . 38 SER N . 16931 1 211 . 1 1 39 39 SER H H 1 8.4160 . . 1 . . . . 39 SER HN . 16931 1 212 . 1 1 39 39 SER CA C 13 61.8040 . . 1 . . . . 39 SER CA . 16931 1 213 . 1 1 39 39 SER N N 15 125.6231 . . 1 . . . . 39 SER N . 16931 1 214 . 1 1 40 40 ARG H H 1 7.6848 . . 1 . . . . 40 ARG HN . 16931 1 215 . 1 1 40 40 ARG CA C 13 58.8671 . . 1 . . . . 40 ARG CA . 16931 1 216 . 1 1 40 40 ARG CB C 13 29.0773 . . 1 . . . . 40 ARG CB . 16931 1 217 . 1 1 40 40 ARG N N 15 123.4190 . . 1 . . . . 40 ARG N . 16931 1 218 . 1 1 41 41 ASP H H 1 7.1464 . . 1 . . . . 41 ASP HN . 16931 1 219 . 1 1 41 41 ASP CA C 13 56.5711 . . 1 . . . . 41 ASP CA . 16931 1 220 . 1 1 41 41 ASP CB C 13 40.2517 . . 1 . . . . 41 ASP CB . 16931 1 221 . 1 1 41 41 ASP N N 15 118.5385 . . 1 . . . . 41 ASP N . 16931 1 222 . 1 1 42 42 ARG H H 1 6.8843 . . 1 . . . . 42 ARG HN . 16931 1 223 . 1 1 42 42 ARG CA C 13 55.6288 . . 1 . . . . 42 ARG CA . 16931 1 224 . 1 1 42 42 ARG CB C 13 31.2302 . . 1 . . . . 42 ARG CB . 16931 1 225 . 1 1 42 42 ARG N N 15 114.1583 . . 1 . . . . 42 ARG N . 16931 1 226 . 1 1 43 43 ASN H H 1 7.8123 . . 1 . . . . 43 ASN HN . 16931 1 227 . 1 1 43 43 ASN CA C 13 54.2187 . . 1 . . . . 43 ASN CA . 16931 1 228 . 1 1 43 43 ASN CB C 13 37.7478 . . 1 . . . . 43 ASN CB . 16931 1 229 . 1 1 43 43 ASN N N 15 116.2262 . . 1 . . . . 43 ASN N . 16931 1 230 . 1 1 44 44 LYS H H 1 7.4269 . . 1 . . . . 44 LYS HN . 16931 1 231 . 1 1 44 44 LYS CA C 13 53.4224 . . 1 . . . . 44 LYS CA . 16931 1 232 . 1 1 44 44 LYS CB C 13 35.4100 . . 1 . . . . 44 LYS CB . 16931 1 233 . 1 1 44 44 LYS N N 15 115.9409 . . 1 . . . . 44 LYS N . 16931 1 234 . 1 1 45 45 PRO CA C 13 63.1502 . . 1 . . . . 45 PRO CA . 16931 1 235 . 1 1 45 45 PRO CB C 13 32.4167 . . 1 . . . . 45 PRO CB . 16931 1 236 . 1 1 46 46 PHE H H 1 9.2415 . . 1 . . . . 46 PHE HN . 16931 1 237 . 1 1 46 46 PHE HD1 H 1 7.3270 . . 3 . . . . 46 PHE HD1 . 16931 1 238 . 1 1 46 46 PHE CA C 13 57.2510 . . 1 . . . . 46 PHE CA . 16931 1 239 . 1 1 46 46 PHE CB C 13 42.3435 . . 1 . . . . 46 PHE CB . 16931 1 240 . 1 1 46 46 PHE CD1 C 13 131.1113 . . 3 . . . . 46 PHE CD1 . 16931 1 241 . 1 1 46 46 PHE N N 15 124.8759 . . 1 . . . . 46 PHE N . 16931 1 242 . 1 1 47 47 LYS H H 1 7.3128 . . 1 . . . . 47 LYS HN . 16931 1 243 . 1 1 47 47 LYS CA C 13 54.1976 . . 1 . . . . 47 LYS CA . 16931 1 244 . 1 1 47 47 LYS CB C 13 35.8305 . . 1 . . . . 47 LYS CB . 16931 1 245 . 1 1 47 47 LYS N N 15 124.3940 . . 1 . . . . 47 LYS N . 16931 1 246 . 1 1 48 48 PHE H H 1 8.1078 . . 1 . . . . 48 PHE HN . 16931 1 247 . 1 1 48 48 PHE CA C 13 55.8176 . . 1 . . . . 48 PHE CA . 16931 1 248 . 1 1 48 48 PHE CB C 13 41.3291 . . 1 . . . . 48 PHE CB . 16931 1 249 . 1 1 48 48 PHE N N 15 116.2070 . . 1 . . . . 48 PHE N . 16931 1 250 . 1 1 49 49 MET H H 1 9.0899 . . 1 . . . . 49 MET HN . 16931 1 251 . 1 1 49 49 MET HE1 H 1 2.0220 . . 1 . . . . 49 MET HE1 . 16931 1 252 . 1 1 49 49 MET HE2 H 1 2.0220 . . 1 . . . . 49 MET HE1 . 16931 1 253 . 1 1 49 49 MET HE3 H 1 2.0220 . . 1 . . . . 49 MET HE1 . 16931 1 254 . 1 1 49 49 MET CA C 13 54.4741 . . 1 . . . . 49 MET CA . 16931 1 255 . 1 1 49 49 MET CB C 13 33.8888 . . 1 . . . . 49 MET CB . 16931 1 256 . 1 1 49 49 MET CE C 13 17.1500 . . 1 . . . . 49 MET CE . 16931 1 257 . 1 1 49 49 MET N N 15 123.2298 . . 1 . . . . 49 MET N . 16931 1 258 . 1 1 50 50 LEU H H 1 8.3365 . . 1 . . . . 50 LEU HN . 16931 1 259 . 1 1 50 50 LEU HD11 H 1 1.1910 . . 2 . . . . 50 LEU HD11 . 16931 1 260 . 1 1 50 50 LEU HD12 H 1 1.1910 . . 2 . . . . 50 LEU HD11 . 16931 1 261 . 1 1 50 50 LEU HD13 H 1 1.1910 . . 2 . . . . 50 LEU HD11 . 16931 1 262 . 1 1 50 50 LEU HD21 H 1 0.7140 . . 2 . . . . 50 LEU HD21 . 16931 1 263 . 1 1 50 50 LEU HD22 H 1 0.7140 . . 2 . . . . 50 LEU HD21 . 16931 1 264 . 1 1 50 50 LEU HD23 H 1 0.7140 . . 2 . . . . 50 LEU HD21 . 16931 1 265 . 1 1 50 50 LEU CA C 13 56.8408 . . 1 . . . . 50 LEU CA . 16931 1 266 . 1 1 50 50 LEU CB C 13 42.3591 . . 1 . . . . 50 LEU CB . 16931 1 267 . 1 1 50 50 LEU CD1 C 13 24.7440 . . 2 . . . . 50 LEU CD1 . 16931 1 268 . 1 1 50 50 LEU CD2 C 13 26.0930 . . 2 . . . . 50 LEU CD2 . 16931 1 269 . 1 1 50 50 LEU N N 15 130.8987 . . 1 . . . . 50 LEU N . 16931 1 270 . 1 1 51 51 GLY H H 1 10.3653 . . 1 . . . . 51 GLY HN . 16931 1 271 . 1 1 51 51 GLY CA C 13 45.9867 . . 1 . . . . 51 GLY CA . 16931 1 272 . 1 1 51 51 GLY N N 15 118.5221 . . 1 . . . . 51 GLY N . 16931 1 273 . 1 1 52 52 LYS H H 1 7.6847 . . 1 . . . . 52 LYS HN . 16931 1 274 . 1 1 52 52 LYS CA C 13 54.5046 . . 1 . . . . 52 LYS CA . 16931 1 275 . 1 1 52 52 LYS CB C 13 33.2312 . . 1 . . . . 52 LYS CB . 16931 1 276 . 1 1 52 52 LYS N N 15 119.2964 . . 1 . . . . 52 LYS N . 16931 1 277 . 1 1 53 53 GLN H H 1 9.0799 . . 1 . . . . 53 GLN HN . 16931 1 278 . 1 1 53 53 GLN CA C 13 57.5846 . . 1 . . . . 53 GLN CA . 16931 1 279 . 1 1 53 53 GLN CB C 13 26.0359 . . 1 . . . . 53 GLN CB . 16931 1 280 . 1 1 53 53 GLN N N 15 116.2040 . . 1 . . . . 53 GLN N . 16931 1 281 . 1 1 54 54 GLU H H 1 9.6134 . . 1 . . . . 54 GLU HN . 16931 1 282 . 1 1 54 54 GLU CA C 13 57.7793 . . 1 . . . . 54 GLU CA . 16931 1 283 . 1 1 54 54 GLU CB C 13 31.4071 . . 1 . . . . 54 GLU CB . 16931 1 284 . 1 1 54 54 GLU N N 15 119.3242 . . 1 . . . . 54 GLU N . 16931 1 285 . 1 1 55 55 VAL H H 1 6.5363 . . 1 . . . . 55 VAL HN . 16931 1 286 . 1 1 55 55 VAL HG11 H 1 0.3470 . . 2 . . . . 55 VAL HG11 . 16931 1 287 . 1 1 55 55 VAL HG12 H 1 0.3470 . . 2 . . . . 55 VAL HG11 . 16931 1 288 . 1 1 55 55 VAL HG13 H 1 0.3470 . . 2 . . . . 55 VAL HG11 . 16931 1 289 . 1 1 55 55 VAL HG21 H 1 0.4950 . . 2 . . . . 55 VAL HG21 . 16931 1 290 . 1 1 55 55 VAL HG22 H 1 0.4950 . . 2 . . . . 55 VAL HG21 . 16931 1 291 . 1 1 55 55 VAL HG23 H 1 0.4950 . . 2 . . . . 55 VAL HG21 . 16931 1 292 . 1 1 55 55 VAL CA C 13 56.6129 . . 1 . . . . 55 VAL CA . 16931 1 293 . 1 1 55 55 VAL CB C 13 36.0595 . . 1 . . . . 55 VAL CB . 16931 1 294 . 1 1 55 55 VAL CG1 C 13 21.3490 . . 2 . . . . 55 VAL CG1 . 16931 1 295 . 1 1 55 55 VAL CG2 C 13 19.4810 . . 2 . . . . 55 VAL CG2 . 16931 1 296 . 1 1 55 55 VAL N N 15 132.0063 . . 1 . . . . 55 VAL N . 16931 1 297 . 1 1 56 56 ILE H H 1 7.1049 . . 1 . . . . 56 ILE HN . 16931 1 298 . 1 1 56 56 ILE HD11 H 1 0.7970 . . 1 . . . . 56 ILE HD11 . 16931 1 299 . 1 1 56 56 ILE HD12 H 1 0.7970 . . 1 . . . . 56 ILE HD11 . 16931 1 300 . 1 1 56 56 ILE HD13 H 1 0.7970 . . 1 . . . . 56 ILE HD11 . 16931 1 301 . 1 1 56 56 ILE HG21 H 1 0.2670 . . 1 . . . . 56 ILE HG21 . 16931 1 302 . 1 1 56 56 ILE HG22 H 1 0.2670 . . 1 . . . . 56 ILE HG21 . 16931 1 303 . 1 1 56 56 ILE HG23 H 1 0.2670 . . 1 . . . . 56 ILE HG21 . 16931 1 304 . 1 1 56 56 ILE CA C 13 61.9255 . . 1 . . . . 56 ILE CA . 16931 1 305 . 1 1 56 56 ILE CB C 13 38.6958 . . 1 . . . . 56 ILE CB . 16931 1 306 . 1 1 56 56 ILE CD1 C 13 13.7000 . . 1 . . . . 56 ILE CD1 . 16931 1 307 . 1 1 56 56 ILE CG2 C 13 18.5120 . . 1 . . . . 56 ILE CG2 . 16931 1 308 . 1 1 56 56 ILE N N 15 108.7547 . . 1 . . . . 56 ILE N . 16931 1 309 . 1 1 57 57 ARG H H 1 8.7254 . . 1 . . . . 57 ARG HN . 16931 1 310 . 1 1 57 57 ARG CA C 13 60.0344 . . 1 . . . . 57 ARG CA . 16931 1 311 . 1 1 57 57 ARG CB C 13 30.6157 . . 1 . . . . 57 ARG CB . 16931 1 312 . 1 1 57 57 ARG N N 15 125.3512 . . 1 . . . . 57 ARG N . 16931 1 313 . 1 1 58 58 GLY H H 1 9.7128 . . 1 . . . . 58 GLY HN . 16931 1 314 . 1 1 58 58 GLY CA C 13 47.8131 . . 1 . . . . 58 GLY CA . 16931 1 315 . 1 1 58 58 GLY N N 15 131.3639 . . 1 . . . . 58 GLY N . 16931 1 316 . 1 1 59 59 TRP H H 1 7.7421 . . 1 . . . . 59 TRP HN . 16931 1 317 . 1 1 59 59 TRP HD1 H 1 6.1527 . . 1 . . . . 59 TRP HD1 . 16931 1 318 . 1 1 59 59 TRP HE1 H 1 5.1585 . . 1 . . . . 59 TRP HE1 . 16931 1 319 . 1 1 59 59 TRP CA C 13 62.2436 . . 1 . . . . 59 TRP CA . 16931 1 320 . 1 1 59 59 TRP CB C 13 28.4182 . . 1 . . . . 59 TRP CB . 16931 1 321 . 1 1 59 59 TRP CD1 C 13 120.9287 . . 1 . . . . 59 TRP CD1 . 16931 1 322 . 1 1 59 59 TRP N N 15 119.5901 . . 1 . . . . 59 TRP N . 16931 1 323 . 1 1 59 59 TRP NE1 N 15 119.8868 . . 1 . . . . 59 TRP NE1 . 16931 1 324 . 1 1 60 60 GLU H H 1 7.5130 . . 1 . . . . 60 GLU HN . 16931 1 325 . 1 1 60 60 GLU CA C 13 60.4273 . . 1 . . . . 60 GLU CA . 16931 1 326 . 1 1 60 60 GLU CB C 13 29.9454 . . 1 . . . . 60 GLU CB . 16931 1 327 . 1 1 60 60 GLU N N 15 118.4768 . . 1 . . . . 60 GLU N . 16931 1 328 . 1 1 61 61 GLU H H 1 8.3345 . . 1 . . . . 61 GLU HN . 16931 1 329 . 1 1 61 61 GLU CA C 13 58.1177 . . 1 . . . . 61 GLU CA . 16931 1 330 . 1 1 61 61 GLU CB C 13 30.2852 . . 1 . . . . 61 GLU CB . 16931 1 331 . 1 1 61 61 GLU N N 15 112.6551 . . 1 . . . . 61 GLU N . 16931 1 332 . 1 1 62 62 GLY H H 1 7.7879 . . 1 . . . . 62 GLY HN . 16931 1 333 . 1 1 62 62 GLY CA C 13 47.1021 . . 1 . . . . 62 GLY CA . 16931 1 334 . 1 1 62 62 GLY N N 15 107.8257 . . 1 . . . . 62 GLY N . 16931 1 335 . 1 1 63 63 VAL H H 1 8.9102 . . 1 . . . . 63 VAL HN . 16931 1 336 . 1 1 63 63 VAL HG11 H 1 1.1130 . . 2 . . . . 63 VAL HG11 . 16931 1 337 . 1 1 63 63 VAL HG12 H 1 1.1130 . . 2 . . . . 63 VAL HG11 . 16931 1 338 . 1 1 63 63 VAL HG13 H 1 1.1130 . . 2 . . . . 63 VAL HG11 . 16931 1 339 . 1 1 63 63 VAL HG21 H 1 0.6970 . . 2 . . . . 63 VAL HG21 . 16931 1 340 . 1 1 63 63 VAL HG22 H 1 0.6970 . . 2 . . . . 63 VAL HG21 . 16931 1 341 . 1 1 63 63 VAL HG23 H 1 0.6970 . . 2 . . . . 63 VAL HG21 . 16931 1 342 . 1 1 63 63 VAL CA C 13 65.7129 . . 1 . . . . 63 VAL CA . 16931 1 343 . 1 1 63 63 VAL CB C 13 30.8697 . . 1 . . . . 63 VAL CB . 16931 1 344 . 1 1 63 63 VAL CG1 C 13 22.3720 . . 2 . . . . 63 VAL CG1 . 16931 1 345 . 1 1 63 63 VAL CG2 C 13 23.2350 . . 2 . . . . 63 VAL CG2 . 16931 1 346 . 1 1 63 63 VAL N N 15 120.9595 . . 1 . . . . 63 VAL N . 16931 1 347 . 1 1 64 64 ALA H H 1 6.5478 . . 1 . . . . 64 ALA HN . 16931 1 348 . 1 1 64 64 ALA HB1 H 1 1.5880 . . 1 . . . . 64 ALA HB1 . 16931 1 349 . 1 1 64 64 ALA HB2 H 1 1.5880 . . 1 . . . . 64 ALA HB1 . 16931 1 350 . 1 1 64 64 ALA HB3 H 1 1.5880 . . 1 . . . . 64 ALA HB1 . 16931 1 351 . 1 1 64 64 ALA CA C 13 54.5717 . . 1 . . . . 64 ALA CA . 16931 1 352 . 1 1 64 64 ALA CB C 13 19.0712 . . 1 . . . . 64 ALA CB . 16931 1 353 . 1 1 64 64 ALA N N 15 115.5144 . . 1 . . . . 64 ALA N . 16931 1 354 . 1 1 65 65 GLN H H 1 7.0640 . . 1 . . . . 65 GLN HN . 16931 1 355 . 1 1 65 65 GLN CA C 13 55.7034 . . 1 . . . . 65 GLN CA . 16931 1 356 . 1 1 65 65 GLN CB C 13 30.1148 . . 1 . . . . 65 GLN CB . 16931 1 357 . 1 1 65 65 GLN N N 15 111.9729 . . 1 . . . . 65 GLN N . 16931 1 358 . 1 1 66 66 MET H H 1 7.8891 . . 1 . . . . 66 MET HN . 16931 1 359 . 1 1 66 66 MET HE1 H 1 1.8376 . . 1 . . . . 66 MET HE1 . 16931 1 360 . 1 1 66 66 MET HE2 H 1 1.8376 . . 1 . . . . 66 MET HE1 . 16931 1 361 . 1 1 66 66 MET HE3 H 1 1.8376 . . 1 . . . . 66 MET HE1 . 16931 1 362 . 1 1 66 66 MET CA C 13 55.2473 . . 1 . . . . 66 MET CA . 16931 1 363 . 1 1 66 66 MET CB C 13 35.5075 . . 1 . . . . 66 MET CB . 16931 1 364 . 1 1 66 66 MET CE C 13 17.7100 . . 1 . . . . 66 MET CE . 16931 1 365 . 1 1 66 66 MET N N 15 122.2336 . . 1 . . . . 66 MET N . 16931 1 366 . 1 1 67 67 SER H H 1 8.1895 . . 1 . . . . 67 SER HN . 16931 1 367 . 1 1 67 67 SER CA C 13 54.6305 . . 1 . . . . 67 SER CA . 16931 1 368 . 1 1 67 67 SER CB C 13 65.9716 . . 1 . . . . 67 SER CB . 16931 1 369 . 1 1 67 67 SER N N 15 107.7475 . . 1 . . . . 67 SER N . 16931 1 370 . 1 1 68 68 VAL H H 1 7.7051 . . 1 . . . . 68 VAL HN . 16931 1 371 . 1 1 68 68 VAL HG11 H 1 0.8500 . . 2 . . . . 68 VAL HG11 . 16931 1 372 . 1 1 68 68 VAL HG12 H 1 0.8500 . . 2 . . . . 68 VAL HG11 . 16931 1 373 . 1 1 68 68 VAL HG13 H 1 0.8500 . . 2 . . . . 68 VAL HG11 . 16931 1 374 . 1 1 68 68 VAL HG21 H 1 0.8890 . . 2 . . . . 68 VAL HG21 . 16931 1 375 . 1 1 68 68 VAL HG22 H 1 0.8890 . . 2 . . . . 68 VAL HG21 . 16931 1 376 . 1 1 68 68 VAL HG23 H 1 0.8890 . . 2 . . . . 68 VAL HG21 . 16931 1 377 . 1 1 68 68 VAL CA C 13 67.0735 . . 1 . . . . 68 VAL CA . 16931 1 378 . 1 1 68 68 VAL CB C 13 31.6139 . . 1 . . . . 68 VAL CB . 16931 1 379 . 1 1 68 68 VAL CG1 C 13 21.5280 . . 2 . . . . 68 VAL CG1 . 16931 1 380 . 1 1 68 68 VAL CG2 C 13 23.2180 . . 2 . . . . 68 VAL CG2 . 16931 1 381 . 1 1 68 68 VAL N N 15 119.3410 . . 1 . . . . 68 VAL N . 16931 1 382 . 1 1 69 69 GLY H H 1 8.8380 . . 1 . . . . 69 GLY HN . 16931 1 383 . 1 1 69 69 GLY CA C 13 44.4468 . . 1 . . . . 69 GLY CA . 16931 1 384 . 1 1 69 69 GLY N N 15 117.0107 . . 1 . . . . 69 GLY N . 16931 1 385 . 1 1 70 70 GLN H H 1 8.6374 . . 1 . . . . 70 GLN HN . 16931 1 386 . 1 1 70 70 GLN CA C 13 55.7964 . . 1 . . . . 70 GLN CA . 16931 1 387 . 1 1 70 70 GLN CB C 13 30.6313 . . 1 . . . . 70 GLN CB . 16931 1 388 . 1 1 70 70 GLN N N 15 123.1747 . . 1 . . . . 70 GLN N . 16931 1 389 . 1 1 71 71 ARG H H 1 8.8429 . . 1 . . . . 71 ARG HN . 16931 1 390 . 1 1 71 71 ARG CA C 13 53.9706 . . 1 . . . . 71 ARG CA . 16931 1 391 . 1 1 71 71 ARG CB C 13 33.9316 . . 1 . . . . 71 ARG CB . 16931 1 392 . 1 1 71 71 ARG N N 15 124.8542 . . 1 . . . . 71 ARG N . 16931 1 393 . 1 1 72 72 ALA H H 1 9.9613 . . 1 . . . . 72 ALA HN . 16931 1 394 . 1 1 72 72 ALA HB1 H 1 1.2450 . . 1 . . . . 72 ALA HB1 . 16931 1 395 . 1 1 72 72 ALA HB2 H 1 1.2450 . . 1 . . . . 72 ALA HB1 . 16931 1 396 . 1 1 72 72 ALA HB3 H 1 1.2450 . . 1 . . . . 72 ALA HB1 . 16931 1 397 . 1 1 72 72 ALA CA C 13 51.0670 . . 1 . . . . 72 ALA CA . 16931 1 398 . 1 1 72 72 ALA CB C 13 23.6299 . . 1 . . . . 72 ALA CB . 16931 1 399 . 1 1 72 72 ALA N N 15 131.2329 . . 1 . . . . 72 ALA N . 16931 1 400 . 1 1 73 73 LYS H H 1 9.2133 . . 1 . . . . 73 LYS HN . 16931 1 401 . 1 1 73 73 LYS CA C 13 54.9755 . . 1 . . . . 73 LYS CA . 16931 1 402 . 1 1 73 73 LYS CB C 13 34.4757 . . 1 . . . . 73 LYS CB . 16931 1 403 . 1 1 73 73 LYS N N 15 120.5386 . . 1 . . . . 73 LYS N . 16931 1 404 . 1 1 74 74 LEU H H 1 9.9777 . . 1 . . . . 74 LEU HN . 16931 1 405 . 1 1 74 74 LEU HD11 H 1 0.4480 . . 2 . . . . 74 LEU HD11 . 16931 1 406 . 1 1 74 74 LEU HD12 H 1 0.4480 . . 2 . . . . 74 LEU HD11 . 16931 1 407 . 1 1 74 74 LEU HD13 H 1 0.4480 . . 2 . . . . 74 LEU HD11 . 16931 1 408 . 1 1 74 74 LEU HD21 H 1 0.4720 . . 2 . . . . 74 LEU HD21 . 16931 1 409 . 1 1 74 74 LEU HD22 H 1 0.4720 . . 2 . . . . 74 LEU HD21 . 16931 1 410 . 1 1 74 74 LEU HD23 H 1 0.4720 . . 2 . . . . 74 LEU HD21 . 16931 1 411 . 1 1 74 74 LEU CA C 13 53.5563 . . 1 . . . . 74 LEU CA . 16931 1 412 . 1 1 74 74 LEU CB C 13 43.5368 . . 1 . . . . 74 LEU CB . 16931 1 413 . 1 1 74 74 LEU CD1 C 13 24.6860 . . 2 . . . . 74 LEU CD1 . 16931 1 414 . 1 1 74 74 LEU CD2 C 13 25.2530 . . 2 . . . . 74 LEU CD2 . 16931 1 415 . 1 1 74 74 LEU N N 15 130.5208 . . 1 . . . . 74 LEU N . 16931 1 416 . 1 1 75 75 THR H H 1 8.8777 . . 1 . . . . 75 THR HN . 16931 1 417 . 1 1 75 75 THR HG21 H 1 1.0650 . . 1 . . . . 75 THR HG21 . 16931 1 418 . 1 1 75 75 THR HG22 H 1 1.0650 . . 1 . . . . 75 THR HG21 . 16931 1 419 . 1 1 75 75 THR HG23 H 1 1.0650 . . 1 . . . . 75 THR HG21 . 16931 1 420 . 1 1 75 75 THR CA C 13 63.3045 . . 1 . . . . 75 THR CA . 16931 1 421 . 1 1 75 75 THR CB C 13 68.6720 . . 1 . . . . 75 THR CB . 16931 1 422 . 1 1 75 75 THR CG2 C 13 20.9360 . . 1 . . . . 75 THR CG2 . 16931 1 423 . 1 1 75 75 THR N N 15 121.9680 . . 1 . . . . 75 THR N . 16931 1 424 . 1 1 76 76 ILE H H 1 9.9694 . . 1 . . . . 76 ILE HN . 16931 1 425 . 1 1 76 76 ILE HD11 H 1 1.0130 . . 1 . . . . 76 ILE HD11 . 16931 1 426 . 1 1 76 76 ILE HD12 H 1 1.0130 . . 1 . . . . 76 ILE HD11 . 16931 1 427 . 1 1 76 76 ILE HD13 H 1 1.0130 . . 1 . . . . 76 ILE HD11 . 16931 1 428 . 1 1 76 76 ILE HG21 H 1 1.2040 . . 1 . . . . 76 ILE HG21 . 16931 1 429 . 1 1 76 76 ILE HG22 H 1 1.2040 . . 1 . . . . 76 ILE HG21 . 16931 1 430 . 1 1 76 76 ILE HG23 H 1 1.2040 . . 1 . . . . 76 ILE HG21 . 16931 1 431 . 1 1 76 76 ILE CA C 13 61.0315 . . 1 . . . . 76 ILE CA . 16931 1 432 . 1 1 76 76 ILE CB C 13 41.3502 . . 1 . . . . 76 ILE CB . 16931 1 433 . 1 1 76 76 ILE CD1 C 13 15.7380 . . 1 . . . . 76 ILE CD1 . 16931 1 434 . 1 1 76 76 ILE CG2 C 13 20.9450 . . 1 . . . . 76 ILE CG2 . 16931 1 435 . 1 1 76 76 ILE N N 15 129.7133 . . 1 . . . . 76 ILE N . 16931 1 436 . 1 1 77 77 SER H H 1 8.6879 . . 1 . . . . 77 SER HN . 16931 1 437 . 1 1 77 77 SER CA C 13 57.7315 . . 1 . . . . 77 SER CA . 16931 1 438 . 1 1 77 77 SER CB C 13 62.6031 . . 1 . . . . 77 SER CB . 16931 1 439 . 1 1 77 77 SER N N 15 123.4684 . . 1 . . . . 77 SER N . 16931 1 440 . 1 1 78 78 PRO CA C 13 65.9742 . . 1 . . . . 78 PRO CA . 16931 1 441 . 1 1 78 78 PRO CB C 13 30.9473 . . 1 . . . . 78 PRO CB . 16931 1 442 . 1 1 79 79 ASP H H 1 8.8003 . . 1 . . . . 79 ASP HN . 16931 1 443 . 1 1 79 79 ASP CA C 13 56.4072 . . 1 . . . . 79 ASP CA . 16931 1 444 . 1 1 79 79 ASP CB C 13 39.5677 . . 1 . . . . 79 ASP CB . 16931 1 445 . 1 1 79 79 ASP N N 15 115.9772 . . 1 . . . . 79 ASP N . 16931 1 446 . 1 1 80 80 TYR H H 1 8.1506 . . 1 . . . . 80 TYR HN . 16931 1 447 . 1 1 80 80 TYR HD1 H 1 6.6898 . . 3 . . . . 80 TYR HD1 . 16931 1 448 . 1 1 80 80 TYR CA C 13 57.4942 . . 1 . . . . 80 TYR CA . 16931 1 449 . 1 1 80 80 TYR CB C 13 39.1118 . . 1 . . . . 80 TYR CB . 16931 1 450 . 1 1 80 80 TYR CD1 C 13 131.0842 . . 3 . . . . 80 TYR CD1 . 16931 1 451 . 1 1 80 80 TYR N N 15 121.6033 . . 1 . . . . 80 TYR N . 16931 1 452 . 1 1 81 81 ALA H H 1 7.8392 . . 1 . . . . 81 ALA HN . 16931 1 453 . 1 1 81 81 ALA HB1 H 1 1.3820 . . 1 . . . . 81 ALA HB1 . 16931 1 454 . 1 1 81 81 ALA HB2 H 1 1.3820 . . 1 . . . . 81 ALA HB1 . 16931 1 455 . 1 1 81 81 ALA HB3 H 1 1.3820 . . 1 . . . . 81 ALA HB1 . 16931 1 456 . 1 1 81 81 ALA CA C 13 51.9470 . . 1 . . . . 81 ALA CA . 16931 1 457 . 1 1 81 81 ALA CB C 13 19.2511 . . 1 . . . . 81 ALA CB . 16931 1 458 . 1 1 81 81 ALA N N 15 125.6583 . . 1 . . . . 81 ALA N . 16931 1 459 . 1 1 82 82 TYR H H 1 9.1756 . . 1 . . . . 82 TYR HN . 16931 1 460 . 1 1 82 82 TYR HD1 H 1 7.1054 . . 3 . . . . 82 TYR HD1 . 16931 1 461 . 1 1 82 82 TYR CA C 13 58.8725 . . 1 . . . . 82 TYR CA . 16931 1 462 . 1 1 82 82 TYR CB C 13 37.8160 . . 1 . . . . 82 TYR CB . 16931 1 463 . 1 1 82 82 TYR CD1 C 13 132.8541 . . 3 . . . . 82 TYR CD1 . 16931 1 464 . 1 1 82 82 TYR N N 15 121.9192 . . 1 . . . . 82 TYR N . 16931 1 465 . 1 1 83 83 GLY H H 1 8.6779 . . 1 . . . . 83 GLY HN . 16931 1 466 . 1 1 83 83 GLY CA C 13 46.9344 . . 1 . . . . 83 GLY CA . 16931 1 467 . 1 1 83 83 GLY N N 15 108.6041 . . 1 . . . . 83 GLY N . 16931 1 468 . 1 1 84 84 ALA HB1 H 1 1.4620 . . 1 . . . . 84 ALA HB1 . 16931 1 469 . 1 1 84 84 ALA HB2 H 1 1.4620 . . 1 . . . . 84 ALA HB1 . 16931 1 470 . 1 1 84 84 ALA HB3 H 1 1.4620 . . 1 . . . . 84 ALA HB1 . 16931 1 471 . 1 1 84 84 ALA CA C 13 53.3946 . . 1 . . . . 84 ALA CA . 16931 1 472 . 1 1 84 84 ALA CB C 13 19.4189 . . 1 . . . . 84 ALA CB . 16931 1 473 . 1 1 85 85 THR H H 1 7.8932 . . 1 . . . . 85 THR HN . 16931 1 474 . 1 1 85 85 THR HG21 H 1 1.2310 . . 1 . . . . 85 THR HG21 . 16931 1 475 . 1 1 85 85 THR HG22 H 1 1.2310 . . 1 . . . . 85 THR HG21 . 16931 1 476 . 1 1 85 85 THR HG23 H 1 1.2310 . . 1 . . . . 85 THR HG21 . 16931 1 477 . 1 1 85 85 THR CA C 13 64.2944 . . 1 . . . . 85 THR CA . 16931 1 478 . 1 1 85 85 THR CB C 13 69.4202 . . 1 . . . . 85 THR CB . 16931 1 479 . 1 1 85 85 THR CG2 C 13 21.8370 . . 1 . . . . 85 THR CG2 . 16931 1 480 . 1 1 85 85 THR N N 15 109.8022 . . 1 . . . . 85 THR N . 16931 1 481 . 1 1 86 86 GLY H H 1 7.3551 . . 1 . . . . 86 GLY HN . 16931 1 482 . 1 1 86 86 GLY CA C 13 44.8686 . . 1 . . . . 86 GLY CA . 16931 1 483 . 1 1 86 86 GLY N N 15 107.0433 . . 1 . . . . 86 GLY N . 16931 1 484 . 1 1 87 87 HIS H H 1 8.8163 . . 1 . . . . 87 HIS HN . 16931 1 485 . 1 1 87 87 HIS CA C 13 54.0960 . . 1 . . . . 87 HIS CA . 16931 1 486 . 1 1 87 87 HIS CB C 13 32.0110 . . 1 . . . . 87 HIS CB . 16931 1 487 . 1 1 87 87 HIS N N 15 121.5888 . . 1 . . . . 87 HIS N . 16931 1 488 . 1 1 89 89 GLY CA C 13 45.3495 . . 1 . . . . 89 GLY CA . 16931 1 489 . 1 1 90 90 ILE H H 1 8.0061 . . 1 . . . . 90 ILE HN . 16931 1 490 . 1 1 90 90 ILE HD11 H 1 0.9130 . . 1 . . . . 90 ILE HD11 . 16931 1 491 . 1 1 90 90 ILE HD12 H 1 0.9130 . . 1 . . . . 90 ILE HD11 . 16931 1 492 . 1 1 90 90 ILE HD13 H 1 0.9130 . . 1 . . . . 90 ILE HD11 . 16931 1 493 . 1 1 90 90 ILE HG21 H 1 0.7590 . . 1 . . . . 90 ILE HG21 . 16931 1 494 . 1 1 90 90 ILE HG22 H 1 0.7590 . . 1 . . . . 90 ILE HG21 . 16931 1 495 . 1 1 90 90 ILE HG23 H 1 0.7590 . . 1 . . . . 90 ILE HG21 . 16931 1 496 . 1 1 90 90 ILE CA C 13 63.2704 . . 1 . . . . 90 ILE CA . 16931 1 497 . 1 1 90 90 ILE CB C 13 42.4867 . . 1 . . . . 90 ILE CB . 16931 1 498 . 1 1 90 90 ILE CD1 C 13 13.3830 . . 1 . . . . 90 ILE CD1 . 16931 1 499 . 1 1 90 90 ILE CG2 C 13 17.7500 . . 1 . . . . 90 ILE CG2 . 16931 1 500 . 1 1 90 90 ILE N N 15 117.7562 . . 1 . . . . 90 ILE N . 16931 1 501 . 1 1 91 91 ILE H H 1 8.2238 . . 1 . . . . 91 ILE HN . 16931 1 502 . 1 1 91 91 ILE HD11 H 1 -0.3200 . . 1 . . . . 91 ILE HD11 . 16931 1 503 . 1 1 91 91 ILE HD12 H 1 -0.3200 . . 1 . . . . 91 ILE HD11 . 16931 1 504 . 1 1 91 91 ILE HD13 H 1 -0.3200 . . 1 . . . . 91 ILE HD11 . 16931 1 505 . 1 1 91 91 ILE HG21 H 1 1.0090 . . 1 . . . . 91 ILE HG21 . 16931 1 506 . 1 1 91 91 ILE HG22 H 1 1.0090 . . 1 . . . . 91 ILE HG21 . 16931 1 507 . 1 1 91 91 ILE HG23 H 1 1.0090 . . 1 . . . . 91 ILE HG21 . 16931 1 508 . 1 1 91 91 ILE CA C 13 55.2846 . . 1 . . . . 91 ILE CA . 16931 1 509 . 1 1 91 91 ILE CB C 13 39.3134 . . 1 . . . . 91 ILE CB . 16931 1 510 . 1 1 91 91 ILE CD1 C 13 9.8170 . . 1 . . . . 91 ILE CD1 . 16931 1 511 . 1 1 91 91 ILE CG2 C 13 17.8220 . . 1 . . . . 91 ILE CG2 . 16931 1 512 . 1 1 91 91 ILE N N 15 119.0798 . . 1 . . . . 91 ILE N . 16931 1 513 . 1 1 93 93 PRO CA C 13 63.7060 . . 1 . . . . 93 PRO CA . 16931 1 514 . 1 1 93 93 PRO CB C 13 33.2943 . . 1 . . . . 93 PRO CB . 16931 1 515 . 1 1 94 94 HIS H H 1 8.0061 . . 1 . . . . 94 HIS HN . 16931 1 516 . 1 1 94 94 HIS HD2 H 1 6.8955 . . 1 . . . . 94 HIS HD2 . 16931 1 517 . 1 1 94 94 HIS CA C 13 57.1695 . . 1 . . . . 94 HIS CA . 16931 1 518 . 1 1 94 94 HIS CB C 13 28.0382 . . 1 . . . . 94 HIS CB . 16931 1 519 . 1 1 94 94 HIS CD2 C 13 119.8729 . . 1 . . . . 94 HIS CD2 . 16931 1 520 . 1 1 94 94 HIS N N 15 115.9546 . . 1 . . . . 94 HIS N . 16931 1 521 . 1 1 95 95 ALA H H 1 7.7065 . . 1 . . . . 95 ALA HN . 16931 1 522 . 1 1 95 95 ALA HB1 H 1 1.3010 . . 1 . . . . 95 ALA HB1 . 16931 1 523 . 1 1 95 95 ALA HB2 H 1 1.3010 . . 1 . . . . 95 ALA HB1 . 16931 1 524 . 1 1 95 95 ALA HB3 H 1 1.3010 . . 1 . . . . 95 ALA HB1 . 16931 1 525 . 1 1 95 95 ALA CA C 13 52.7621 . . 1 . . . . 95 ALA CA . 16931 1 526 . 1 1 95 95 ALA CB C 13 20.7274 . . 1 . . . . 95 ALA CB . 16931 1 527 . 1 1 95 95 ALA N N 15 122.1598 . . 1 . . . . 95 ALA N . 16931 1 528 . 1 1 96 96 THR H H 1 8.4989 . . 1 . . . . 96 THR HN . 16931 1 529 . 1 1 96 96 THR HG21 H 1 1.0480 . . 1 . . . . 96 THR HG21 . 16931 1 530 . 1 1 96 96 THR HG22 H 1 1.0480 . . 1 . . . . 96 THR HG21 . 16931 1 531 . 1 1 96 96 THR HG23 H 1 1.0480 . . 1 . . . . 96 THR HG21 . 16931 1 532 . 1 1 96 96 THR CA C 13 63.6294 . . 1 . . . . 96 THR CA . 16931 1 533 . 1 1 96 96 THR CB C 13 69.5851 . . 1 . . . . 96 THR CB . 16931 1 534 . 1 1 96 96 THR CG2 C 13 20.9170 . . 1 . . . . 96 THR CG2 . 16931 1 535 . 1 1 96 96 THR N N 15 122.9959 . . 1 . . . . 96 THR N . 16931 1 536 . 1 1 97 97 LEU H H 1 8.8164 . . 1 . . . . 97 LEU HN . 16931 1 537 . 1 1 97 97 LEU CA C 13 52.8808 . . 1 . . . . 97 LEU CA . 16931 1 538 . 1 1 97 97 LEU CB C 13 46.5080 . . 1 . . . . 97 LEU CB . 16931 1 539 . 1 1 97 97 LEU N N 15 124.8155 . . 1 . . . . 97 LEU N . 16931 1 540 . 1 1 98 98 VAL H H 1 8.7654 . . 1 . . . . 98 VAL HN . 16931 1 541 . 1 1 98 98 VAL HG11 H 1 0.8080 . . 2 . . . . 98 VAL HG11 . 16931 1 542 . 1 1 98 98 VAL HG12 H 1 0.8080 . . 2 . . . . 98 VAL HG11 . 16931 1 543 . 1 1 98 98 VAL HG13 H 1 0.8080 . . 2 . . . . 98 VAL HG11 . 16931 1 544 . 1 1 98 98 VAL HG21 H 1 0.8990 . . 2 . . . . 98 VAL HG21 . 16931 1 545 . 1 1 98 98 VAL HG22 H 1 0.8990 . . 2 . . . . 98 VAL HG21 . 16931 1 546 . 1 1 98 98 VAL HG23 H 1 0.8990 . . 2 . . . . 98 VAL HG21 . 16931 1 547 . 1 1 98 98 VAL CA C 13 60.7010 . . 1 . . . . 98 VAL CA . 16931 1 548 . 1 1 98 98 VAL CB C 13 34.3561 . . 1 . . . . 98 VAL CB . 16931 1 549 . 1 1 98 98 VAL CG1 C 13 21.2340 . . 2 . . . . 98 VAL CG1 . 16931 1 550 . 1 1 98 98 VAL CG2 C 13 20.7880 . . 2 . . . . 98 VAL CG2 . 16931 1 551 . 1 1 98 98 VAL N N 15 121.4392 . . 1 . . . . 98 VAL N . 16931 1 552 . 1 1 99 99 PHE H H 1 9.6467 . . 1 . . . . 99 PHE HN . 16931 1 553 . 1 1 99 99 PHE CA C 13 55.0790 . . 1 . . . . 99 PHE CA . 16931 1 554 . 1 1 99 99 PHE CB C 13 43.4604 . . 1 . . . . 99 PHE CB . 16931 1 555 . 1 1 99 99 PHE N N 15 122.3508 . . 1 . . . . 99 PHE N . 16931 1 556 . 1 1 100 100 ASP H H 1 8.9538 . . 1 . . . . 100 ASP HN . 16931 1 557 . 1 1 100 100 ASP CA C 13 52.8247 . . 1 . . . . 100 ASP CA . 16931 1 558 . 1 1 100 100 ASP CB C 13 42.4845 . . 1 . . . . 100 ASP CB . 16931 1 559 . 1 1 100 100 ASP N N 15 125.2418 . . 1 . . . . 100 ASP N . 16931 1 560 . 1 1 101 101 VAL H H 1 9.5241 . . 1 . . . . 101 VAL HN . 16931 1 561 . 1 1 101 101 VAL HG11 H 1 0.4780 . . 2 . . . . 101 VAL HG11 . 16931 1 562 . 1 1 101 101 VAL HG12 H 1 0.4780 . . 2 . . . . 101 VAL HG11 . 16931 1 563 . 1 1 101 101 VAL HG13 H 1 0.4780 . . 2 . . . . 101 VAL HG11 . 16931 1 564 . 1 1 101 101 VAL HG21 H 1 0.4450 . . 2 . . . . 101 VAL HG21 . 16931 1 565 . 1 1 101 101 VAL HG22 H 1 0.4450 . . 2 . . . . 101 VAL HG21 . 16931 1 566 . 1 1 101 101 VAL HG23 H 1 0.4450 . . 2 . . . . 101 VAL HG21 . 16931 1 567 . 1 1 101 101 VAL CA C 13 61.3159 . . 1 . . . . 101 VAL CA . 16931 1 568 . 1 1 101 101 VAL CB C 13 35.4022 . . 1 . . . . 101 VAL CB . 16931 1 569 . 1 1 101 101 VAL CG1 C 13 20.8290 . . 2 . . . . 101 VAL CG1 . 16931 1 570 . 1 1 101 101 VAL CG2 C 13 22.4200 . . 2 . . . . 101 VAL CG2 . 16931 1 571 . 1 1 101 101 VAL N N 15 126.7500 . . 1 . . . . 101 VAL N . 16931 1 572 . 1 1 102 102 GLU H H 1 9.1338 . . 1 . . . . 102 GLU HN . 16931 1 573 . 1 1 102 102 GLU CA C 13 53.8324 . . 1 . . . . 102 GLU CA . 16931 1 574 . 1 1 102 102 GLU CB C 13 33.9270 . . 1 . . . . 102 GLU CB . 16931 1 575 . 1 1 102 102 GLU N N 15 128.1666 . . 1 . . . . 102 GLU N . 16931 1 576 . 1 1 103 103 LEU H H 1 8.6668 . . 1 . . . . 103 LEU HN . 16931 1 577 . 1 1 103 103 LEU HD11 H 1 0.8240 . . 2 . . . . 103 LEU HD11 . 16931 1 578 . 1 1 103 103 LEU HD12 H 1 0.8240 . . 2 . . . . 103 LEU HD11 . 16931 1 579 . 1 1 103 103 LEU HD13 H 1 0.8240 . . 2 . . . . 103 LEU HD11 . 16931 1 580 . 1 1 103 103 LEU HD21 H 1 0.6420 . . 2 . . . . 103 LEU HD21 . 16931 1 581 . 1 1 103 103 LEU HD22 H 1 0.6420 . . 2 . . . . 103 LEU HD21 . 16931 1 582 . 1 1 103 103 LEU HD23 H 1 0.6420 . . 2 . . . . 103 LEU HD21 . 16931 1 583 . 1 1 103 103 LEU CA C 13 54.3950 . . 1 . . . . 103 LEU CA . 16931 1 584 . 1 1 103 103 LEU CB C 13 41.5523 . . 1 . . . . 103 LEU CB . 16931 1 585 . 1 1 103 103 LEU CD1 C 13 23.4540 . . 2 . . . . 103 LEU CD1 . 16931 1 586 . 1 1 103 103 LEU CD2 C 13 26.1120 . . 2 . . . . 103 LEU CD2 . 16931 1 587 . 1 1 103 103 LEU N N 15 128.4730 . . 1 . . . . 103 LEU N . 16931 1 588 . 1 1 104 104 LEU H H 1 9.1394 . . 1 . . . . 104 LEU HN . 16931 1 589 . 1 1 104 104 LEU HD11 H 1 0.6750 . . 2 . . . . 104 LEU HD11 . 16931 1 590 . 1 1 104 104 LEU HD12 H 1 0.6750 . . 2 . . . . 104 LEU HD11 . 16931 1 591 . 1 1 104 104 LEU HD13 H 1 0.6750 . . 2 . . . . 104 LEU HD11 . 16931 1 592 . 1 1 104 104 LEU HD21 H 1 0.8170 . . 2 . . . . 104 LEU HD21 . 16931 1 593 . 1 1 104 104 LEU HD22 H 1 0.8170 . . 2 . . . . 104 LEU HD21 . 16931 1 594 . 1 1 104 104 LEU HD23 H 1 0.8170 . . 2 . . . . 104 LEU HD21 . 16931 1 595 . 1 1 104 104 LEU CA C 13 57.2031 . . 1 . . . . 104 LEU CA . 16931 1 596 . 1 1 104 104 LEU CB C 13 42.9817 . . 1 . . . . 104 LEU CB . 16931 1 597 . 1 1 104 104 LEU CD1 C 13 26.0200 . . 2 . . . . 104 LEU CD1 . 16931 1 598 . 1 1 104 104 LEU CD2 C 13 22.3320 . . 2 . . . . 104 LEU CD2 . 16931 1 599 . 1 1 104 104 LEU N N 15 128.9776 . . 1 . . . . 104 LEU N . 16931 1 600 . 1 1 105 105 LYS H H 1 7.7276 . . 1 . . . . 105 LYS HN . 16931 1 601 . 1 1 105 105 LYS CA C 13 55.5328 . . 1 . . . . 105 LYS CA . 16931 1 602 . 1 1 105 105 LYS CB C 13 35.2936 . . 1 . . . . 105 LYS CB . 16931 1 603 . 1 1 105 105 LYS N N 15 112.3245 . . 1 . . . . 105 LYS N . 16931 1 604 . 1 1 106 106 LEU H H 1 8.2427 . . 1 . . . . 106 LEU HN . 16931 1 605 . 1 1 106 106 LEU HD11 H 1 0.6560 . . 2 . . . . 106 LEU HD11 . 16931 1 606 . 1 1 106 106 LEU HD12 H 1 0.6560 . . 2 . . . . 106 LEU HD11 . 16931 1 607 . 1 1 106 106 LEU HD13 H 1 0.6560 . . 2 . . . . 106 LEU HD11 . 16931 1 608 . 1 1 106 106 LEU HD21 H 1 0.8730 . . 2 . . . . 106 LEU HD21 . 16931 1 609 . 1 1 106 106 LEU HD22 H 1 0.8730 . . 2 . . . . 106 LEU HD21 . 16931 1 610 . 1 1 106 106 LEU HD23 H 1 0.8730 . . 2 . . . . 106 LEU HD21 . 16931 1 611 . 1 1 106 106 LEU CA C 13 53.1576 . . 1 . . . . 106 LEU CA . 16931 1 612 . 1 1 106 106 LEU CB C 13 44.2358 . . 1 . . . . 106 LEU CB . 16931 1 613 . 1 1 106 106 LEU CD1 C 13 25.8060 . . 2 . . . . 106 LEU CD1 . 16931 1 614 . 1 1 106 106 LEU CD2 C 13 25.9380 . . 2 . . . . 106 LEU CD2 . 16931 1 615 . 1 1 106 106 LEU N N 15 120.4445 . . 1 . . . . 106 LEU N . 16931 1 616 . 1 1 107 107 GLU H H 1 9.0054 . . 1 . . . . 107 GLU HN . 16931 1 617 . 1 1 107 107 GLU CA C 13 56.7141 . . 1 . . . . 107 GLU CA . 16931 1 618 . 1 1 107 107 GLU CB C 13 32.6554 . . 1 . . . . 107 GLU CB . 16931 1 619 . 1 1 107 107 GLU N N 15 127.0209 . . 1 . . . . 107 GLU N . 16931 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 16931 _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' . . . 16931 1 9 '15N T2' . . . 16931 1 10 '{1H}-15N NOE' . . . 16931 1 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 4 $relxn2.2 . . 16931 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 2 2 VAL N N 15 0.788 0.010 1.56E-09 2.38E-10 . . . . . . . 5 . . . . . . . . . . 2 VAL N 16931 1 2 . 1 1 3 3 GLN N N 15 0.856 0.005 1.55E-11 7.68E-12 . . . . . . . 2 . . . . . . . . . . 3 GLN N 16931 1 3 . 1 1 4 4 VAL N N 15 0.627 1.625 0.000000022 0.000000104 . . . . . . . 5 . . . . . . . . . . 4 VAL N 16931 1 4 . 1 1 5 5 GLU N N 15 0.840 0.005 3.28E-11 6.06E-12 . . . . . . . 2 . . . . . . . . . . 5 GLU N 16931 1 5 . 1 1 7 7 ILE N N 15 0.865 0.010 5.12E-11 1.34E-11 . . . . . . . 2 . . . . . . . . . . 7 ILE N 16931 1 6 . 1 1 8 8 SER N N 15 0.767 0.657 8.47E-09 7.04E-08 . . . . . . . 5 . . . . . . . . . . 8 SER N 16931 1 7 . 1 1 10 10 GLY N N 15 0.842 0.007 . . . . . . . . . 1 . . . . . . . . . . 10 GLY N 16931 1 8 . 1 1 12 12 GLY N N 15 0.913 0.008 . . . . . . . . . 1 . . . . . . . . . . 12 GLY N 16931 1 9 . 1 1 14 14 THR N N 15 0.823 0.008 1.24E-11 7.08E-12 . . . . . . . 2 . . . . . . . . . . 14 THR N 16931 1 10 . 1 1 15 15 PHE N N 15 0.818 0.006 . . . . . . . . . 1 . . . . . . . . . . 15 PHE N 16931 1 11 . 1 1 17 17 LYS N N 15 0.813 0.005 2.05E-11 6.24E-12 . . . . . . . 2 . . . . . . . . . . 17 LYS N 16931 1 12 . 1 1 18 18 ARG N N 15 0.819 0.097 1.04E-09 6.31E-10 . . . . . . . 5 . . . . . . . . . . 18 ARG N 16931 1 13 . 1 1 19 19 GLY N N 15 0.858 0.008 1.88E-11 1.01E-11 . . . . . . . 2 . . . . . . . . . . 19 GLY N 16931 1 14 . 1 1 21 21 THR N N 15 0.814 0.005 3.32E-11 6.03E-12 . . . . . . . 2 . . . . . . . . . . 21 THR N 16931 1 15 . 1 1 22 22 CYS N N 15 0.864 0.007 . . . . . . . . . 1 . . . . . . . . . . 22 CYS N 16931 1 16 . 1 1 23 23 VAL N N 15 0.882 0.007 . . . . . . . . . 1 . . . . . . . . . . 23 VAL N 16931 1 17 . 1 1 24 24 VAL N N 15 0.893 0.010 . . . . . . . . . 3 . . . . . . . . . . 24 VAL N 16931 1 18 . 1 1 26 26 TYR N N 15 0.868 0.026 . . . . . . . . . 3 . . . . . . . . . . 26 TYR N 16931 1 19 . 1 1 27 27 THR N N 15 0.851 0.014 2.35E-11 1.07E-11 . . . . . . . 4 . . . . . . . . . . 27 THR N 16931 1 20 . 1 1 28 28 GLY N N 15 0.864 0.013 . . . . . . . . . 3 . . . . . . . . . . 28 GLY N 16931 1 21 . 1 1 30 30 LEU N N 15 0.850 0.009 3.44E-11 8.72E-12 . . . . . . . 4 . . . . . . . . . . 30 LEU N 16931 1 22 . 1 1 32 32 ASP N N 15 0.841 0.007 5.24E-11 6.73E-12 . . . . . . . 4 . . . . . . . . . . 32 ASP N 16931 1 23 . 1 1 33 33 GLY N N 15 0.754 0.012 1.79E-09 1.96E-10 . . . . . . . 5 . . . . . . . . . . 33 GLY N 16931 1 24 . 1 1 34 34 LYS N N 15 0.814 0.008 1.26E-09 1.71E-10 . . . . . . . 5 . . . . . . . . . . 34 LYS N 16931 1 25 . 1 1 35 35 LYS N N 15 0.860 0.006 3.63E-11 7.92E-12 . . . . . . . 2 . . . . . . . . . . 35 LYS N 16931 1 26 . 1 1 36 36 PHE N N 15 0.887 0.016 5.93E-11 2.05E-11 . . . . . . . 4 . . . . . . . . . . 36 PHE N 16931 1 27 . 1 1 37 37 ASP N N 15 0.874 0.007 . . . . . . . . . 3 . . . . . . . . . . 37 ASP N 16931 1 28 . 1 1 38 38 SER N N 15 0.811 0.007 . . . . . . . . . 1 . . . . . . . . . . 38 SER N 16931 1 29 . 1 1 39 39 SER N N 15 0.975 0.021 . . . . . . . . . 3 . . . . . . . . . . 39 SER N 16931 1 30 . 1 1 40 40 ARG N N 15 0.916 0.017 . . . . . . . . . 3 . . . . . . . . . . 40 ARG N 16931 1 31 . 1 1 41 41 ASP N N 15 0.842 0.037 . . . . . . . . . 3 . . . . . . . . . . 41 ASP N 16931 1 32 . 1 1 42 42 ARG N N 15 0.921 0.068 . . . . . . . . . 3 . . . . . . . . . . 42 ARG N 16931 1 33 . 1 1 43 43 ASN N N 15 0.839 0.030 . . . . . . . . . 3 . . . . . . . . . . 43 ASN N 16931 1 34 . 1 1 44 44 LYS N N 15 0.811 0.008 2.99E-11 5.76E-12 . . . . . . . 4 . . . . . . . . . . 44 LYS N 16931 1 35 . 1 1 46 46 PHE N N 15 0.894 0.013 . . . . . . . . . 3 . . . . . . . . . . 46 PHE N 16931 1 36 . 1 1 47 47 LYS N N 15 0.809 0.006 1.76E-11 5.45E-12 . . . . . . . 2 . . . . . . . . . . 47 LYS N 16931 1 37 . 1 1 48 48 PHE N N 15 0.878 0.008 2E-11 9.43E-12 . . . . . . . 4 . . . . . . . . . . 48 PHE N 16931 1 38 . 1 1 49 49 MET N N 15 0.880 0.007 1.96E-11 1.06E-11 . . . . . . . 2 . . . . . . . . . . 49 MET N 16931 1 39 . 1 1 50 50 LEU N N 15 0.898 0.011 . . . . . . . . . 3 . . . . . . . . . . 50 LEU N 16931 1 40 . 1 1 51 51 GLY N N 15 0.838 0.015 2.44E-11 1.19E-11 . . . . . . . 4 . . . . . . . . . . 51 GLY N 16931 1 41 . 1 1 53 53 GLN N N 15 0.870 0.009 7.8E-11 1.36E-11 . . . . . . . 2 . . . . . . . . . . 53 GLN N 16931 1 42 . 1 1 54 54 GLU N N 15 0.909 0.018 3.39E-11 2.27E-11 . . . . . . . 4 . . . . . . . . . . 54 GLU N 16931 1 43 . 1 1 55 55 VAL N N 15 110.750 1.001 0.00000121 0.000000374 . . . . . . . 5 . . . . . . . . . . 55 VAL N 16931 1 44 . 1 1 56 56 ILE N N 15 0.914 0.012 . . . . . . . . . 1 . . . . . . . . . . 56 ILE N 16931 1 45 . 1 1 57 57 ARG N N 15 0.890 0.009 2.26E-11 1.18E-11 . . . . . . . 4 . . . . . . . . . . 57 ARG N 16931 1 46 . 1 1 58 58 GLY N N 15 0.926 0.010 . . . . . . . . . 1 . . . . . . . . . . 58 GLY N 16931 1 47 . 1 1 59 59 TRP N N 15 0.930 0.009 . . . . . . . . . 1 . . . . . . . . . . 59 TRP N 16931 1 48 . 1 1 60 60 GLU N N 15 0.853 0.008 . . . . . . . . . 3 . . . . . . . . . . 60 GLU N 16931 1 49 . 1 1 61 61 GLU N N 15 0.870 0.006 . . . . . . . . . 1 . . . . . . . . . . 61 GLU N 16931 1 50 . 1 1 62 62 GLY N N 15 0.861 0.006 2.43E-11 9.18E-12 . . . . . . . 2 . . . . . . . . . . 62 GLY N 16931 1 51 . 1 1 64 64 ALA N N 15 0.903 0.006 . . . . . . . . . 3 . . . . . . . . . . 64 ALA N 16931 1 52 . 1 1 65 65 GLN N N 15 0.865 0.006 . . . . . . . . . 1 . . . . . . . . . . 65 GLN N 16931 1 53 . 1 1 66 66 MET N N 15 0.883 0.006 . . . . . . . . . 1 . . . . . . . . . . 66 MET N 16931 1 54 . 1 1 67 67 SER N N 15 0.881 0.008 . . . . . . . . . 3 . . . . . . . . . . 67 SER N 16931 1 55 . 1 1 69 69 GLY N N 15 0.908 0.007 . . . . . . . . . 1 . . . . . . . . . . 69 GLY N 16931 1 56 . 1 1 70 70 GLN N N 15 0.926 0.007 2.44E-11 1.35E-11 . . . . . . . 4 . . . . . . . . . . 70 GLN N 16931 1 57 . 1 1 72 72 ALA N N 15 0.893 0.006 3.24E-11 1.03E-11 . . . . . . . 2 . . . . . . . . . . 72 ALA N 16931 1 58 . 1 1 73 73 LYS N N 15 0.863 0.006 . . . . . . . . . 1 . . . . . . . . . . 73 LYS N 16931 1 59 . 1 1 74 74 LEU N N 15 0.868 0.006 1.48E-11 8.64E-12 . . . . . . . 2 . . . . . . . . . . 74 LEU N 16931 1 60 . 1 1 75 75 THR N N 15 0.840 0.008 . . . . . . . . . 3 . . . . . . . . . . 75 THR N 16931 1 61 . 1 1 76 76 ILE N N 15 0.802 0.282 5.93E-09 3.88E-08 . . . . . . . 5 . . . . . . . . . . 76 ILE N 16931 1 62 . 1 1 77 77 SER N N 15 0.868 0.007 2.17E-11 8.84E-12 . . . . . . . 4 . . . . . . . . . . 77 SER N 16931 1 63 . 1 1 79 79 ASP N N 15 0.855 0.020 . . . . . . . . . 3 . . . . . . . . . . 79 ASP N 16931 1 64 . 1 1 80 80 TYR N N 15 0.874 0.006 1.37E-11 8.77E-12 . . . . . . . 2 . . . . . . . . . . 80 TYR N 16931 1 65 . 1 1 81 81 ALA N N 15 0.880 0.005 . . . . . . . . . 1 . . . . . . . . . . 81 ALA N 16931 1 66 . 1 1 82 82 TYR N N 15 0.878 0.011 . . . . . . . . . 1 . . . . . . . . . . 82 TYR N 16931 1 67 . 1 1 83 83 GLY N N 15 0.893 0.007 1.99E-11 1.11E-11 . . . . . . . 2 . . . . . . . . . . 83 GLY N 16931 1 68 . 1 1 85 85 THR N N 15 0.824 0.008 . . . . . . . . . 1 . . . . . . . . . . 85 THR N 16931 1 69 . 1 1 86 86 GLY N N 15 0.881 0.007 1.32E-11 7.92E-12 . . . . . . . 2 . . . . . . . . . . 86 GLY N 16931 1 70 . 1 1 90 90 ILE N N 15 0.848 0.006 2.07E-11 6.8E-12 . . . . . . . 2 . . . . . . . . . . 90 ILE N 16931 1 71 . 1 1 91 91 ILE N N 15 0.841 0.006 1.11E-11 6.47E-12 . . . . . . . 2 . . . . . . . . . . 91 ILE N 16931 1 72 . 1 1 94 94 HIS N N 15 0.889 0.010 . . . . . . . . . 1 . . . . . . . . . . 94 HIS N 16931 1 73 . 1 1 95 95 ALA N N 15 0.856 0.007 . . . . . . . . . 1 . . . . . . . . . . 95 ALA N 16931 1 74 . 1 1 96 96 THR N N 15 0.821 0.008 . . . . . . . . . 3 . . . . . . . . . . 96 THR N 16931 1 75 . 1 1 99 99 PHE N N 15 0.854 0.008 . . . . . . . . . 3 . . . . . . . . . . 99 PHE N 16931 1 76 . 1 1 101 101 VAL N N 15 0.869 0.008 . . . . . . . . . 3 . . . . . . . . . . 101 VAL N 16931 1 77 . 1 1 102 102 GLU N N 15 0.888 0.007 . . . . . . . . . 1 . . . . . . . . . . 102 GLU N 16931 1 78 . 1 1 103 103 LEU N N 15 0.886 0.006 . . . . . . . . . 1 . . . . . . . . . . 103 LEU N 16931 1 79 . 1 1 104 104 LEU N N 15 0.748 0.388 0.000000125 0.000000452 . . . . . . . 5 . . . . . . . . . . 104 LEU N 16931 1 80 . 1 1 105 105 LYS N N 15 0.851 0.005 . . . . . . . . . 1 . . . . . . . . . . 105 LYS N 16931 1 81 . 1 1 106 106 LEU N N 15 0.849 0.005 2.16E-11 7.2E-12 . . . . . . . 2 . . . . . . . . . . 106 LEU N 16931 1 82 . 1 1 107 107 GLU N N 15 0.781 0.076 4.49E-10 3.15E-10 . . . . . . . 5 . . . . . . . . . . 107 GLU N 16931 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 16931 _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' . . . 16931 2 12 '2H T2' . . . 16931 2 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 4 $relxn2.2 . . 16931 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 CG11 C 13 0.545 0.017 5.74e-11 1.87e-12 . . . . . . . . . . . . . . . . . . 2 VAL CG11 16931 2 2 . 1 1 2 2 VAL CG21 C 13 0.582 0.032 1.12e-10 4.86e-12 . . . . . . . . . . . . . . . . . . 2 VAL CG21 16931 2 3 . 1 1 4 4 VAL CG11 C 13 0.821 0.020 3.48e-11 1.54e-12 . . . . . . . . . . . . . . . . . . 4 VAL CG11 16931 2 4 . 1 1 7 7 ILE CD11 C 13 0.526 0.014 2.84e-11 1.23e-12 . . . . . . . . . . . . . . . . . . 7 ILE CD11 16931 2 5 . 1 1 7 7 ILE CG21 C 13 0.730 0.019 3.93e-11 1.52e-12 . . . . . . . . . . . . . . . . . . 7 ILE CG21 16931 2 6 . 1 1 14 14 THR CG21 C 13 0.795 0.039 4.69e-11 3.29e-12 . . . . . . . . . . . . . . . . . . 14 THR CG21 16931 2 7 . 1 1 23 23 VAL CG21 C 13 0.875 0.030 2.75e-11 2.02e-12 . . . . . . . . . . . . . . . . . . 23 VAL CG21 16931 2 8 . 1 1 24 24 VAL CG11 C 13 0.771 0.045 4.72e-11 4.06e-12 . . . . . . . . . . . . . . . . . . 24 VAL CG11 16931 2 9 . 1 1 24 24 VAL CG21 C 13 0.642 0.043 6.19e-11 4.64e-12 . . . . . . . . . . . . . . . . . . 24 VAL CG21 16931 2 10 . 1 1 27 27 THR CG21 C 13 0.815 0.027 3.01e-11 1.96e-12 . . . . . . . . . . . . . . . . . . 27 THR CG21 16931 2 11 . 1 1 29 29 MET CE1 C 13 0.294 0.012 1.11e-11 6.18e-13 . . . . . . . . . . . . . . . . . . 29 MET CE1 16931 2 12 . 1 1 30 30 LEU CD11 C 13 0.667 0.022 4.82e-11 2.07e-12 . . . . . . . . . . . . . . . . . . 30 LEU CD11 16931 2 13 . 1 1 30 30 LEU CD21 C 13 0.620 0.019 4.34e-11 1.87e-12 . . . . . . . . . . . . . . . . . . 30 LEU CD21 16931 2 14 . 1 1 49 49 MET CE1 C 13 0.296 0.014 1.11e-11 6.60e-13 . . . . . . . . . . . . . . . . . . 49 MET CE1 16931 2 15 . 1 1 50 50 LEU CD11 C 13 0.465 0.032 4.78e-11 3.71e-12 . . . . . . . . . . . . . . . . . . 50 LEU CD11 16931 2 16 . 1 1 50 50 LEU CD21 C 13 0.505 0.060 3.42e-11 6.20e-12 . . . . . . . . . . . . . . . . . . 50 LEU CD21 16931 2 17 . 1 1 55 55 VAL CG11 C 13 0.832 0.168 1.57e-10 2.47e-11 . . . . . . . . . . . . . . . . . . 55 VAL CG11 16931 2 18 . 1 1 55 55 VAL CG21 C 13 1.071 0.389 1.29e-10 5.71e-11 . . . . . . . . . . . . . . . . . . 55 VAL CG21 16931 2 19 . 1 1 56 56 ILE CD11 C 13 0.823 0.056 2.38e-11 4.09e-12 . . . . . . . . . . . . . . . . . . 56 ILE CD11 16931 2 20 . 1 1 56 56 ILE CG21 C 13 0.797 0.068 2.91e-11 5.00e-12 . . . . . . . . . . . . . . . . . . 56 ILE CG21 16931 2 21 . 1 1 63 63 VAL CG11 C 13 0.838 0.021 5.54e-11 1.79e-12 . . . . . . . . . . . . . . . . . . 63 VAL CG11 16931 2 22 . 1 1 63 63 VAL CG21 C 13 0.826 0.044 2.96e-11 3.14e-12 . . . . . . . . . . . . . . . . . . 63 VAL CG21 16931 2 23 . 1 1 64 64 ALA CB1 C 13 0.867 0.031 3.94e-11 2.19e-12 . . . . . . . . . . . . . . . . . . 64 ALA CB1 16931 2 24 . 1 1 66 66 MET CE1 C 13 0.911 0.020 8.28e-12 1.12e-12 . . . . . . . . . . . . . . . . . . 66 MET CE1 16931 2 25 . 1 1 68 68 VAL CG21 C 13 0.542 0.021 8.36e-11 2.76e-12 . . . . . . . . . . . . . . . . . . 68 VAL CG21 16931 2 26 . 1 1 72 72 ALA CB1 C 13 0.894 0.067 1.17e-10 8.16e-12 . . . . . . . . . . . . . . . . . . 72 ALA CB1 16931 2 27 . 1 1 74 74 LEU CD11 C 13 0.242 0.023 1.02e-10 4.19e-12 . . . . . . . . . . . . . . . . . . 74 LEU CD11 16931 2 28 . 1 1 74 74 LEU CD21 C 13 0.269 0.014 7.09e-11 2.10e-12 . . . . . . . . . . . . . . . . . . 74 LEU CD21 16931 2 29 . 1 1 75 75 THR CG21 C 13 0.975 0.043 4.08e-11 2.82e-12 . . . . . . . . . . . . . . . . . . 75 THR CG21 16931 2 30 . 1 1 76 76 ILE CD11 C 13 0.778 0.044 1.52e-11 3.30e-12 . . . . . . . . . . . . . . . . . . 76 ILE CD11 16931 2 31 . 1 1 76 76 ILE CG21 C 13 0.456 0.236 2.03e-10 4.74e-11 . . . . . . . . . . . . . . . . . . 76 ILE CG21 16931 2 32 . 1 1 81 81 ALA CB1 C 13 0.665 0.098 1.06e-10 1.31e-11 . . . . . . . . . . . . . . . . . . 81 ALA CB1 16931 2 33 . 1 1 84 84 ALA CB1 C 13 0.923 0.030 6.20e-11 2.43e-12 . . . . . . . . . . . . . . . . . . 84 ALA CB1 16931 2 34 . 1 1 85 85 THR CG21 C 13 0.375 0.008 7.06e-11 1.17e-12 . . . . . . . . . . . . . . . . . . 85 THR CG21 16931 2 35 . 1 1 90 90 ILE CD11 C 13 0.486 0.014 2.78e-11 1.32e-12 . . . . . . . . . . . . . . . . . . 90 ILE CD11 16931 2 36 . 1 1 90 90 ILE CG21 C 13 0.694 0.018 2.33e-11 1.44e-12 . . . . . . . . . . . . . . . . . . 90 ILE CG21 16931 2 37 . 1 1 91 91 ILE CD11 C 13 0.412 0.025 4.48e-11 3.05e-12 . . . . . . . . . . . . . . . . . . 91 ILE CD11 16931 2 38 . 1 1 91 91 ILE CG21 C 13 0.790 0.052 4.20e-11 4.14e-12 . . . . . . . . . . . . . . . . . . 91 ILE CG21 16931 2 39 . 1 1 95 95 ALA CB1 C 13 0.890 0.035 4.20e-11 2.70e-12 . . . . . . . . . . . . . . . . . . 95 ALA CB1 16931 2 40 . 1 1 96 96 THR CG21 C 13 0.844 0.050 5.80e-11 4.05e-12 . . . . . . . . . . . . . . . . . . 96 THR CG21 16931 2 41 . 1 1 98 98 VAL CG21 C 13 0.780 0.020 4.07e-11 1.64e-12 . . . . . . . . . . . . . . . . . . 98 VAL CG21 16931 2 42 . 1 1 101 101 VAL CG11 C 13 0.632 0.033 5.07e-11 3.31e-12 . . . . . . . . . . . . . . . . . . 101 VAL CG11 16931 2 43 . 1 1 101 101 VAL CG21 C 13 0.595 0.041 5.63e-11 4.14e-12 . . . . . . . . . . . . . . . . . . 101 VAL CG21 16931 2 44 . 1 1 103 103 LEU CD11 C 13 0.786 0.043 5.97e-11 4.19e-12 . . . . . . . . . . . . . . . . . . 103 LEU CD11 16931 2 45 . 1 1 104 104 LEU CD21 C 13 0.611 0.022 4.17e-11 2.04e-12 . . . . . . . . . . . . . . . . . . 104 LEU CD21 16931 2 46 . 1 1 106 106 LEU CD21 C 13 0.598 0.081 4.43e-11 7.64e-12 . . . . . . . . . . . . . . . . . . 106 LEU CD21 16931 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 16931 _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' . . . 16931 3 14 'ARO 13C T2' . . . 16931 3 15 'ARO {1H}-13C NOE' . . . 16931 3 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 4 $relxn2.2 . . 16931 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 0.77875 0.056797887 7.04E-10 . . . . . . . . 5 . . . . . . . . . . 15 PHE CD1 16931 3 2 . 1 1 25 25 HIS CD2 C 13 0.675 0.093 . . . . . . . . . 1 . . . . . . . . . . 25 HIS CD2 16931 3 3 . 1 1 36 36 PHE CD1 C 13 0.962 0.021 1.85E-10 . . . . . . . . 2 . . . . . . . . . . 36 PHE CD1 16931 3 4 . 1 1 59 59 TRP CD1 C 13 0.616 0.127 . . . . . . . . . 1 . . . . . . . . . . 59 TRP CD1 16931 3 5 . 1 1 80 80 TYR CD1 C 13 0.611489 0.050219518 5.47E-10 . . . . . . . . 5 . . . . . . . . . . 80 TYR CD1 16931 3 6 . 1 1 94 94 HIS CD2 C 13 0.754 0.058 2.33E-11 . . . . . . . . 2 . . . . . . . . . . 94 HIS CD2 16931 3 stop_ save_