data_16933 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16933 _Entry.Title ; Ligand Induced Changes in FKBP12 ps-ns Dynamics: FKBP12 in complex with rapamycin and the FRB domain from mTOR ; _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 and backbone dynamics for FKBP12 in the ternary complex with rapamycin and the FRB domain from mTOR' _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. . 16933 2 Andrew Lee . L. . 16933 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16933 order_parameters 1 16933 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 185 16933 '15N chemical shifts' 94 16933 '1H chemical shifts' 94 16933 'order parameters' 88 16933 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2011-01-18 2010-05-14 update BMRB 'update entry citation' 16933 1 . . 2010-11-18 2010-05-14 original author 'original release' 16933 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16931 FKBP12-rapamycin 16933 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16933 _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. . 16933 1 2 Randall Mauldin . V. . 16933 1 3 Andrew Lee . L. . 16933 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID FKBP12 16933 1 FRB 16933 1 rapamycin 16933 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16933 _Assembly.ID 1 _Assembly.Name FKBP12-rapamycin-FRB _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 24962 _Assembly.Enzyme_commission_number . _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 . . . 16933 1 2 rapamycin 3 $RAP B . no native no no . . . 16933 1 3 FRB 2 $FRB C . no native no no . . . 16933 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 1NSG . . . . . . 16933 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID immunosuppression 16933 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FKBP12 _Entity.Sf_category entity _Entity.Sf_framecode FKBP12 _Entity.Entry_ID 16933 _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 . . . . 16933 1 2 no BMRB 16925 . FKBP12 . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16933 1 3 no BMRB 16931 . FKBP12 . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16933 1 4 no BMRB 19240 . FKBP12 . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16933 1 5 no BMRB 19241 . FKBP12 . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16933 1 6 no PDB 1A7X . "Fkbp12-Fk1012 Complex" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16933 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 . . . . 16933 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 . . . . 16933 1 9 no PDB 1BL4 . "Fkbp Mutant F36v Complexed With Remodeled Synthetic Ligand" . . . . . 100.00 107 99.07 99.07 3.23e-71 . . . . 16933 1 10 no PDB 1D6O . "Native Fkbp" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16933 1 11 no PDB 1D7H . "Fkbp Complexed With Dmso" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16933 1 12 no PDB 1D7I . "Fkbp Complexed With Methyl Methylsulfinylmethyl Sulfide (Dss)" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16933 1 13 no PDB 1D7J . "Fkbp Complexed With 4-Hydroxy-2-Butanone" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16933 1 14 no PDB 1EYM . "Fk506 Binding Protein Mutant, Homodimeric Complex" . . . . . 100.00 107 99.07 99.07 2.46e-71 . . . . 16933 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 . . . . 16933 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 . . . . 16933 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 . . . . 16933 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 . . . . 16933 1 19 no PDB 1FKF . "Atomic Structure Of Fkbp-Fk506, An Immunophilin-Immunosuppressant Complex" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16933 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 . . . . 16933 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 . . . . 16933 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 . . . . 16933 1 23 no PDB 1FKJ . "Atomic Structure Of Fkbp12-Fk506, An Immunophilin Immunosuppressant Complex" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16933 1 24 no PDB 1FKK . "Atomic Structure Of Fkbp12, An Immunophilin Binding Protein" . . . . . 100.00 107 97.20 100.00 1.87e-70 . . . . 16933 1 25 no PDB 1FKL . "Atomic Structure Of Fkbp12-Rapaymycin, An Immunophilin- Immunosuppressant Complex" . . . . . 100.00 107 97.20 100.00 1.87e-70 . . . . 16933 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 . . . . 16933 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 . . . . 16933 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 . . . . 16933 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 . . . . 16933 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 . . . . 16933 1 31 no PDB 1J4R . "Fk506 Binding Protein Complexed With Fkb-001" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16933 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 . . . . 16933 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 . . . . 16933 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 . . . . 16933 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 . . . . 16933 1 36 no PDB 2DG3 . "Wildtype Fk506-Binding Protein Complexed With Rapamycin" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16933 1 37 no PDB 2DG4 . "Fk506-Binding Protein Mutant Wf59 Complexed With Rapamycin" . . . . . 100.00 107 99.07 100.00 4.16e-71 . . . . 16933 1 38 no PDB 2DG9 . "Fk506-Binding Protein Mutant Wl59 Complexed With Rapamycin" . . . . . 100.00 107 99.07 99.07 7.66e-71 . . . . 16933 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 . . . . 16933 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 . . . . 16933 1 41 no PDB 2PPN . "Crystal Structure Of Fkbp12" . . . . . 100.00 107 100.00 100.00 3.27e-72 . . . . 16933 1 42 no PDB 2PPO . "Crystal Structure Of E60a Mutant Of Fkbp12" . . . . . 100.00 107 99.07 99.07 1.68e-71 . . . . 16933 1 43 no PDB 2PPP . "Crystal Structure Of E60q Mutant Of Fkbp12" . . . . . 100.00 107 99.07 100.00 9.42e-72 . . . . 16933 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 . . . . 16933 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 . . . . 16933 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 . . . . 16933 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 . . . . 16933 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 . . . . 16933 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 . . . . 16933 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 . . . . 16933 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 . . . . 16933 1 52 no DBJ BAB22351 . "unnamed protein product [Mus musculus]" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16933 1 53 no DBJ BAB27125 . "unnamed protein product [Mus musculus]" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16933 1 54 no DBJ BAB31680 . "unnamed protein product [Mus musculus]" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16933 1 55 no DBJ BAE32804 . "unnamed protein product [Mus musculus]" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16933 1 56 no DBJ BAE40271 . "unnamed protein product [Mus musculus]" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16933 1 57 no EMBL CAA36462 . "FK-506 binding protein [Homo sapiens]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16933 1 58 no EMBL CAA39272 . "FKBP [Homo sapiens]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16933 1 59 no EMBL CAA42762 . "FK506-binding protein [Mus musculus]" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16933 1 60 no EMBL CAG28541 . "FKBP1A [Homo sapiens]" . . . . . 100.00 108 98.13 99.07 2.20e-70 . . . . 16933 1 61 no EMBL CAG46965 . "FKBP1A [Homo sapiens]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16933 1 62 no GB AAA19163 . "immunophilin FKBP12 [Rattus norvegicus]" . . . . . 100.00 108 97.20 97.20 1.21e-69 . . . . 16933 1 63 no GB AAA31252 . "binding protein [Oryctolagus cuniculus]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16933 1 64 no GB AAA35844 . "FK506-binding protein (FKBP) [Homo sapiens]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16933 1 65 no GB AAA58472 . "FKBP-12 protein [Homo sapiens]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16933 1 66 no GB AAA58476 . "FK506-binding protein 12 [Homo sapiens]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16933 1 67 no PRF 1613455A . "FK506 binding protein FKBP" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16933 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 . . . . 16933 1 69 no REF NP_001030533 . "peptidyl-prolyl cis-trans isomerase FKBP1A [Bos taurus]" . . . . . 100.00 108 97.20 100.00 1.62e-70 . . . . 16933 1 70 no REF NP_001033089 . "peptidyl-prolyl cis-trans isomerase FKBP1A [Sus scrofa]" . . . . . 100.00 108 98.13 100.00 1.15e-70 . . . . 16933 1 71 no REF NP_001164597 . "peptidyl-prolyl cis-trans isomerase FKBP1A [Oryctolagus cuniculus]" . . . . . 100.00 108 100.00 100.00 3.56e-72 . . . . 16933 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 . . . . 16933 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 . . . . 16933 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 . . . . 16933 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 . . . . 16933 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 . . . . 16933 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 . . . . 16933 1 78 no TPG DAA23300 . "TPA: peptidyl-prolyl cis-trans isomerase FKBP1A [Bos taurus]" . . . . . 100.00 108 97.20 100.00 1.62e-70 . . . . 16933 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'prolyl cis-trans isomerase; immunophilin' 16933 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 . 16933 1 2 . VAL . 16933 1 3 . GLN . 16933 1 4 . VAL . 16933 1 5 . GLU . 16933 1 6 . THR . 16933 1 7 . ILE . 16933 1 8 . SER . 16933 1 9 . PRO . 16933 1 10 . GLY . 16933 1 11 . ASP . 16933 1 12 . GLY . 16933 1 13 . ARG . 16933 1 14 . THR . 16933 1 15 . PHE . 16933 1 16 . PRO . 16933 1 17 . LYS . 16933 1 18 . ARG . 16933 1 19 . GLY . 16933 1 20 . GLN . 16933 1 21 . THR . 16933 1 22 . CYS . 16933 1 23 . VAL . 16933 1 24 . VAL . 16933 1 25 . HIS . 16933 1 26 . TYR . 16933 1 27 . THR . 16933 1 28 . GLY . 16933 1 29 . MET . 16933 1 30 . LEU . 16933 1 31 . GLU . 16933 1 32 . ASP . 16933 1 33 . GLY . 16933 1 34 . LYS . 16933 1 35 . LYS . 16933 1 36 . PHE . 16933 1 37 . ASP . 16933 1 38 . SER . 16933 1 39 . SER . 16933 1 40 . ARG . 16933 1 41 . ASP . 16933 1 42 . ARG . 16933 1 43 . ASN . 16933 1 44 . LYS . 16933 1 45 . PRO . 16933 1 46 . PHE . 16933 1 47 . LYS . 16933 1 48 . PHE . 16933 1 49 . MET . 16933 1 50 . LEU . 16933 1 51 . GLY . 16933 1 52 . LYS . 16933 1 53 . GLN . 16933 1 54 . GLU . 16933 1 55 . VAL . 16933 1 56 . ILE . 16933 1 57 . ARG . 16933 1 58 . GLY . 16933 1 59 . TRP . 16933 1 60 . GLU . 16933 1 61 . GLU . 16933 1 62 . GLY . 16933 1 63 . VAL . 16933 1 64 . ALA . 16933 1 65 . GLN . 16933 1 66 . MET . 16933 1 67 . SER . 16933 1 68 . VAL . 16933 1 69 . GLY . 16933 1 70 . GLN . 16933 1 71 . ARG . 16933 1 72 . ALA . 16933 1 73 . LYS . 16933 1 74 . LEU . 16933 1 75 . THR . 16933 1 76 . ILE . 16933 1 77 . SER . 16933 1 78 . PRO . 16933 1 79 . ASP . 16933 1 80 . TYR . 16933 1 81 . ALA . 16933 1 82 . TYR . 16933 1 83 . GLY . 16933 1 84 . ALA . 16933 1 85 . THR . 16933 1 86 . GLY . 16933 1 87 . HIS . 16933 1 88 . PRO . 16933 1 89 . GLY . 16933 1 90 . ILE . 16933 1 91 . ILE . 16933 1 92 . PRO . 16933 1 93 . PRO . 16933 1 94 . HIS . 16933 1 95 . ALA . 16933 1 96 . THR . 16933 1 97 . LEU . 16933 1 98 . VAL . 16933 1 99 . PHE . 16933 1 100 . ASP . 16933 1 101 . VAL . 16933 1 102 . GLU . 16933 1 103 . LEU . 16933 1 104 . LEU . 16933 1 105 . LYS . 16933 1 106 . LEU . 16933 1 107 . GLU . 16933 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 16933 1 . VAL 2 2 16933 1 . GLN 3 3 16933 1 . VAL 4 4 16933 1 . GLU 5 5 16933 1 . THR 6 6 16933 1 . ILE 7 7 16933 1 . SER 8 8 16933 1 . PRO 9 9 16933 1 . GLY 10 10 16933 1 . ASP 11 11 16933 1 . GLY 12 12 16933 1 . ARG 13 13 16933 1 . THR 14 14 16933 1 . PHE 15 15 16933 1 . PRO 16 16 16933 1 . LYS 17 17 16933 1 . ARG 18 18 16933 1 . GLY 19 19 16933 1 . GLN 20 20 16933 1 . THR 21 21 16933 1 . CYS 22 22 16933 1 . VAL 23 23 16933 1 . VAL 24 24 16933 1 . HIS 25 25 16933 1 . TYR 26 26 16933 1 . THR 27 27 16933 1 . GLY 28 28 16933 1 . MET 29 29 16933 1 . LEU 30 30 16933 1 . GLU 31 31 16933 1 . ASP 32 32 16933 1 . GLY 33 33 16933 1 . LYS 34 34 16933 1 . LYS 35 35 16933 1 . PHE 36 36 16933 1 . ASP 37 37 16933 1 . SER 38 38 16933 1 . SER 39 39 16933 1 . ARG 40 40 16933 1 . ASP 41 41 16933 1 . ARG 42 42 16933 1 . ASN 43 43 16933 1 . LYS 44 44 16933 1 . PRO 45 45 16933 1 . PHE 46 46 16933 1 . LYS 47 47 16933 1 . PHE 48 48 16933 1 . MET 49 49 16933 1 . LEU 50 50 16933 1 . GLY 51 51 16933 1 . LYS 52 52 16933 1 . GLN 53 53 16933 1 . GLU 54 54 16933 1 . VAL 55 55 16933 1 . ILE 56 56 16933 1 . ARG 57 57 16933 1 . GLY 58 58 16933 1 . TRP 59 59 16933 1 . GLU 60 60 16933 1 . GLU 61 61 16933 1 . GLY 62 62 16933 1 . VAL 63 63 16933 1 . ALA 64 64 16933 1 . GLN 65 65 16933 1 . MET 66 66 16933 1 . SER 67 67 16933 1 . VAL 68 68 16933 1 . GLY 69 69 16933 1 . GLN 70 70 16933 1 . ARG 71 71 16933 1 . ALA 72 72 16933 1 . LYS 73 73 16933 1 . LEU 74 74 16933 1 . THR 75 75 16933 1 . ILE 76 76 16933 1 . SER 77 77 16933 1 . PRO 78 78 16933 1 . ASP 79 79 16933 1 . TYR 80 80 16933 1 . ALA 81 81 16933 1 . TYR 82 82 16933 1 . GLY 83 83 16933 1 . ALA 84 84 16933 1 . THR 85 85 16933 1 . GLY 86 86 16933 1 . HIS 87 87 16933 1 . PRO 88 88 16933 1 . GLY 89 89 16933 1 . ILE 90 90 16933 1 . ILE 91 91 16933 1 . PRO 92 92 16933 1 . PRO 93 93 16933 1 . HIS 94 94 16933 1 . ALA 95 95 16933 1 . THR 96 96 16933 1 . LEU 97 97 16933 1 . VAL 98 98 16933 1 . PHE 99 99 16933 1 . ASP 100 100 16933 1 . VAL 101 101 16933 1 . GLU 102 102 16933 1 . LEU 103 103 16933 1 . LEU 104 104 16933 1 . LYS 105 105 16933 1 . LEU 106 106 16933 1 . GLU 107 107 16933 1 stop_ save_ save_FRB _Entity.Sf_category entity _Entity.Sf_framecode FRB _Entity.Entry_ID 16933 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name FRB _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 ; GSELIRVAILWHEMWHEGLE EASRLYFGERNVKGMFEVLE PLHAMMERGPQTLKETSFNQ AYGRDLMEAQEWCRKYMKSG NVKDLTQAWDLYYHVFRRIS KQ ; _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 102 _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 . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12227.9 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-30 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_2 . . . . . 92.16 94 100.00 100.00 1.84e-63 . . . . 16933 2 2 no BMRB 6760 . FRB_domain_polypeptide . . . . . 98.04 126 99.00 99.00 7.05e-67 . . . . 16933 2 3 no PDB 1AUE . "Fkbp-Rapamycin Binding Domain (Frb) Of The Fkbp-Rapamycin Associated Protein" . . . . . 98.04 100 100.00 100.00 8.29e-68 . . . . 16933 2 4 no PDB 1FAP . "The Structure Of The Immunophilin-Immunosuppressant Fkbp12- Rapamycin Complex Interacting With Human Frap" . . . . . 92.16 95 100.00 100.00 1.89e-63 . . . . 16933 2 5 no PDB 1NSG . "The Structure Of The Immunophilin-immunosuppressant Fkbp12-rapamycin Complex Interacting With Human Frap" . . . . . 92.16 94 100.00 100.00 1.84e-63 . . . . 16933 2 6 no PDB 2FAP . "The Structure Of The Immunophilin-immunosuppressant Fkbp12-(c16)- Ethoxy Rapamycin Complex Interacting With Huma" . . . . . 92.16 94 100.00 100.00 1.84e-63 . . . . 16933 2 7 no PDB 2GAQ . "Nmr Solution Structure Of The Frb Domain Of Mtor" . . . . . 98.04 100 100.00 100.00 8.29e-68 . . . . 16933 2 8 no PDB 2NPU . "The Solution Structure Of The Rapamycin-Binding Domain Of Mtor (Frb)" . . . . . 98.04 126 99.00 99.00 7.05e-67 . . . . 16933 2 9 no PDB 2RSE . "Nmr Structure Of Fkbp12-Mtor Frb Domain-Rapamycin Complex Structure Determined Based On Pcs" . . . . . 92.16 94 100.00 100.00 1.84e-63 . . . . 16933 2 10 no PDB 3FAP . "Atomic Structures Of The Rapamycin Analogs In Complex With Both Human Fkbp12 And Frb Domain Of Frap" . . . . . 92.16 94 100.00 100.00 1.84e-63 . . . . 16933 2 11 no PDB 4DRH . "Co-crystal Structure Of The Ppiase Domain Of Fkbp51, Rapamycin And The Frb Fragment Of Mtor At Low Ph" . . . . . 88.24 98 100.00 100.00 5.61e-60 . . . . 16933 2 12 no PDB 4DRI . "Co-crystal Structure Of The Ppiase Domain Of Fkbp51, Rapamycin And The Frb Fragment Of Mtor" . . . . . 88.24 98 100.00 100.00 5.61e-60 . . . . 16933 2 13 no PDB 4DRJ . "O-crystal Structure Of The Ppiase Domain Of Fkbp52, Rapamycin And The Frb Fragment Of Mtor" . . . . . 88.24 98 100.00 100.00 5.61e-60 . . . . 16933 2 14 no PDB 4FAP . "Atomic Structures Of The Rapamycin Analogs In Complex With Both Human Fkbp12 And Frb Domain Of Frap" . . . . . 92.16 94 100.00 100.00 1.84e-63 . . . . 16933 2 15 no PDB 4JSN . "Structure Of Mtordeltan-mlst8 Complex" . . . . . 98.04 1174 100.00 100.00 4.00e-62 . . . . 16933 2 16 no PDB 4JSP . "Structure Of Mtordeltan-mlst8-atpgammas-mg Complex" . . . . . 98.04 1174 100.00 100.00 4.00e-62 . . . . 16933 2 17 no PDB 4JSV . "Mtor Kinase Structure, Mechanism And Regulation." . . . . . 98.04 1174 100.00 100.00 4.00e-62 . . . . 16933 2 18 no PDB 4JSX . "Structure Of Mtordeltan-mlst8-torin2 Complex" . . . . . 98.04 1174 100.00 100.00 4.00e-62 . . . . 16933 2 19 no PDB 4JT5 . "Mtordeltan-mlst8-pp242 Complex" . . . . . 98.04 1174 100.00 100.00 4.00e-62 . . . . 16933 2 20 no PDB 4JT6 . "Structure Of Mtordeltan-mlst8-pi-103 Complex" . . . . . 98.04 1174 100.00 100.00 4.00e-62 . . . . 16933 2 21 no DBJ BAE06077 . "FRAP1 variant protein [Homo sapiens]" . . . . . 98.04 2583 100.00 100.00 4.01e-62 . . . . 16933 2 22 no DBJ BAF44666 . "zebrafish target of rapamycin [Danio rerio]" . . . . . 98.04 2515 97.00 99.00 1.10e-60 . . . . 16933 2 23 no DBJ BAG10549 . "FKBP12-rapamycin complex-associated protein [synthetic construct]" . . . . . 98.04 2549 100.00 100.00 3.37e-62 . . . . 16933 2 24 no DBJ BAG54371 . "unnamed protein product [Homo sapiens]" . . . . . 98.04 754 100.00 100.00 1.06e-63 . . . . 16933 2 25 no EMBL CAC15570 . "rapamycin associated protein FRAP2 [Homo sapiens]" . . . . . 98.04 1188 100.00 100.00 4.95e-62 . . . . 16933 2 26 no EMBL CAC42395 . "dJ576K7.1 (FK506 binding protein 12-rapamycin associated protein 1) [Homo sapiens]" . . . . . 98.04 895 100.00 100.00 9.14e-63 . . . . 16933 2 27 no EMBL CAG01719 . "unnamed protein product, partial [Tetraodon nigroviridis]" . . . . . 98.04 886 97.00 99.00 2.60e-61 . . . . 16933 2 28 no EMBL CDQ74047 . "unnamed protein product [Oncorhynchus mykiss]" . . . . . 98.04 1096 97.00 99.00 2.00e-60 . . . . 16933 2 29 no GB AAA20091 . "rapamycin and FKBP12 target-1 protein [Rattus norvegicus]" . . . . . 98.04 2549 100.00 100.00 3.41e-62 . . . . 16933 2 30 no GB AAA58486 . "FKBP-rapamycin associated protein [Homo sapiens]" . . . . . 98.04 2549 100.00 100.00 3.57e-62 . . . . 16933 2 31 no GB AAA65929 . "rapamycin target [Rattus norvegicus]" . . . . . 98.04 2549 100.00 100.00 3.41e-62 . . . . 16933 2 32 no GB AAB32957 . "RAPT1=putative novel phosphatidylinositol 3-kinase {N terminal} [human, Peptide Partial, 160 aa]" . . . . . 98.04 160 100.00 100.00 4.47e-68 . . . . 16933 2 33 no GB AAC39933 . "rapamycin associated protein FRAP2 [Homo sapiens]" . . . . . 98.04 2548 100.00 100.00 3.00e-62 . . . . 16933 2 34 no PRF 2014422A . "FKBP-rapamycin-associated protein" . . . . . 98.04 2549 100.00 100.00 3.82e-62 . . . . 16933 2 35 no REF NP_001070679 . "serine/threonine-protein kinase mTOR [Danio rerio]" . . . . . 98.04 2515 97.00 99.00 1.16e-60 . . . . 16933 2 36 no REF NP_001138927 . "serine/threonine-protein kinase mTOR [Ovis aries]" . . . . . 98.04 2550 100.00 100.00 3.28e-62 . . . . 16933 2 37 no REF NP_001272677 . "mechanistic target of rapamycin (serine/threonine kinase) [Capra hircus]" . . . . . 98.04 2549 100.00 100.00 3.47e-62 . . . . 16933 2 38 no REF NP_004949 . "serine/threonine-protein kinase mTOR [Homo sapiens]" . . . . . 98.04 2549 100.00 100.00 3.57e-62 . . . . 16933 2 39 no REF NP_063971 . "serine/threonine-protein kinase mTOR [Rattus norvegicus]" . . . . . 98.04 2549 100.00 100.00 3.41e-62 . . . . 16933 2 40 no SP P42345 . "RecName: Full=Serine/threonine-protein kinase mTOR; AltName: Full=FK506-binding protein 12-rapamycin complex-associated protein" . . . . . 98.04 2549 100.00 100.00 3.57e-62 . . . . 16933 2 41 no SP P42346 . "RecName: Full=Serine/threonine-protein kinase mTOR; AltName: Full=FK506-binding protein 12-rapamycin complex-associated protein" . . . . . 98.04 2549 100.00 100.00 3.41e-62 . . . . 16933 2 42 no SP Q9JLN9 . "RecName: Full=Serine/threonine-protein kinase mTOR; AltName: Full=FK506-binding protein 12-rapamycin complex-associated protein" . . . . . 98.04 2549 100.00 100.00 3.34e-62 . . . . 16933 2 43 no TPG DAA21300 . "TPA: mechanistic target of rapamycin (serine/threonine kinase) [Bos taurus]" . . . . . 98.04 2551 100.00 100.00 3.28e-62 . . . . 16933 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 . GLY . 16933 2 2 . SER . 16933 2 3 . GLU . 16933 2 4 . LEU . 16933 2 5 . ILE . 16933 2 6 . ARG . 16933 2 7 . VAL . 16933 2 8 . ALA . 16933 2 9 . ILE . 16933 2 10 . LEU . 16933 2 11 . TRP . 16933 2 12 . HIS . 16933 2 13 . GLU . 16933 2 14 . MET . 16933 2 15 . TRP . 16933 2 16 . HIS . 16933 2 17 . GLU . 16933 2 18 . GLY . 16933 2 19 . LEU . 16933 2 20 . GLU . 16933 2 21 . GLU . 16933 2 22 . ALA . 16933 2 23 . SER . 16933 2 24 . ARG . 16933 2 25 . LEU . 16933 2 26 . TYR . 16933 2 27 . PHE . 16933 2 28 . GLY . 16933 2 29 . GLU . 16933 2 30 . ARG . 16933 2 31 . ASN . 16933 2 32 . VAL . 16933 2 33 . LYS . 16933 2 34 . GLY . 16933 2 35 . MET . 16933 2 36 . PHE . 16933 2 37 . GLU . 16933 2 38 . VAL . 16933 2 39 . LEU . 16933 2 40 . GLU . 16933 2 41 . PRO . 16933 2 42 . LEU . 16933 2 43 . HIS . 16933 2 44 . ALA . 16933 2 45 . MET . 16933 2 46 . MET . 16933 2 47 . GLU . 16933 2 48 . ARG . 16933 2 49 . GLY . 16933 2 50 . PRO . 16933 2 51 . GLN . 16933 2 52 . THR . 16933 2 53 . LEU . 16933 2 54 . LYS . 16933 2 55 . GLU . 16933 2 56 . THR . 16933 2 57 . SER . 16933 2 58 . PHE . 16933 2 59 . ASN . 16933 2 60 . GLN . 16933 2 61 . ALA . 16933 2 62 . TYR . 16933 2 63 . GLY . 16933 2 64 . ARG . 16933 2 65 . ASP . 16933 2 66 . LEU . 16933 2 67 . MET . 16933 2 68 . GLU . 16933 2 69 . ALA . 16933 2 70 . GLN . 16933 2 71 . GLU . 16933 2 72 . TRP . 16933 2 73 . CYS . 16933 2 74 . ARG . 16933 2 75 . LYS . 16933 2 76 . TYR . 16933 2 77 . MET . 16933 2 78 . LYS . 16933 2 79 . SER . 16933 2 80 . GLY . 16933 2 81 . ASN . 16933 2 82 . VAL . 16933 2 83 . LYS . 16933 2 84 . ASP . 16933 2 85 . LEU . 16933 2 86 . THR . 16933 2 87 . GLN . 16933 2 88 . ALA . 16933 2 89 . TRP . 16933 2 90 . ASP . 16933 2 91 . LEU . 16933 2 92 . TYR . 16933 2 93 . TYR . 16933 2 94 . HIS . 16933 2 95 . VAL . 16933 2 96 . PHE . 16933 2 97 . ARG . 16933 2 98 . ARG . 16933 2 99 . ILE . 16933 2 100 . SER . 16933 2 101 . LYS . 16933 2 102 . GLN . 16933 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 16933 2 . SER 2 2 16933 2 . GLU 3 3 16933 2 . LEU 4 4 16933 2 . ILE 5 5 16933 2 . ARG 6 6 16933 2 . VAL 7 7 16933 2 . ALA 8 8 16933 2 . ILE 9 9 16933 2 . LEU 10 10 16933 2 . TRP 11 11 16933 2 . HIS 12 12 16933 2 . GLU 13 13 16933 2 . MET 14 14 16933 2 . TRP 15 15 16933 2 . HIS 16 16 16933 2 . GLU 17 17 16933 2 . GLY 18 18 16933 2 . LEU 19 19 16933 2 . GLU 20 20 16933 2 . GLU 21 21 16933 2 . ALA 22 22 16933 2 . SER 23 23 16933 2 . ARG 24 24 16933 2 . LEU 25 25 16933 2 . TYR 26 26 16933 2 . PHE 27 27 16933 2 . GLY 28 28 16933 2 . GLU 29 29 16933 2 . ARG 30 30 16933 2 . ASN 31 31 16933 2 . VAL 32 32 16933 2 . LYS 33 33 16933 2 . GLY 34 34 16933 2 . MET 35 35 16933 2 . PHE 36 36 16933 2 . GLU 37 37 16933 2 . VAL 38 38 16933 2 . LEU 39 39 16933 2 . GLU 40 40 16933 2 . PRO 41 41 16933 2 . LEU 42 42 16933 2 . HIS 43 43 16933 2 . ALA 44 44 16933 2 . MET 45 45 16933 2 . MET 46 46 16933 2 . GLU 47 47 16933 2 . ARG 48 48 16933 2 . GLY 49 49 16933 2 . PRO 50 50 16933 2 . GLN 51 51 16933 2 . THR 52 52 16933 2 . LEU 53 53 16933 2 . LYS 54 54 16933 2 . GLU 55 55 16933 2 . THR 56 56 16933 2 . SER 57 57 16933 2 . PHE 58 58 16933 2 . ASN 59 59 16933 2 . GLN 60 60 16933 2 . ALA 61 61 16933 2 . TYR 62 62 16933 2 . GLY 63 63 16933 2 . ARG 64 64 16933 2 . ASP 65 65 16933 2 . LEU 66 66 16933 2 . MET 67 67 16933 2 . GLU 68 68 16933 2 . ALA 69 69 16933 2 . GLN 70 70 16933 2 . GLU 71 71 16933 2 . TRP 72 72 16933 2 . CYS 73 73 16933 2 . ARG 74 74 16933 2 . LYS 75 75 16933 2 . TYR 76 76 16933 2 . MET 77 77 16933 2 . LYS 78 78 16933 2 . SER 79 79 16933 2 . GLY 80 80 16933 2 . ASN 81 81 16933 2 . VAL 82 82 16933 2 . LYS 83 83 16933 2 . ASP 84 84 16933 2 . LEU 85 85 16933 2 . THR 86 86 16933 2 . GLN 87 87 16933 2 . ALA 88 88 16933 2 . TRP 89 89 16933 2 . ASP 90 90 16933 2 . LEU 91 91 16933 2 . TYR 92 92 16933 2 . TYR 93 93 16933 2 . HIS 94 94 16933 2 . VAL 95 95 16933 2 . PHE 96 96 16933 2 . ARG 97 97 16933 2 . ARG 98 98 16933 2 . ILE 99 99 16933 2 . SER 100 100 16933 2 . LYS 101 101 16933 2 . GLN 102 102 16933 2 stop_ save_ save_RAP _Entity.Sf_category entity _Entity.Sf_framecode RAP _Entity.Entry_ID 16933 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name RAP _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID RAP _Entity.Nonpolymer_comp_label $chem_comp_RAP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . RAP . 16933 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16933 _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 . . . . . . . . . . . . . . . . . . . . . 16933 1 2 2 $FRB . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16933 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 16933 _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 . . . . . . 16933 1 2 2 $FRB . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGEX . . . . . . 16933 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 16933 _Chem_comp.ID RAP _Chem_comp.Provenance . _Chem_comp.Name 'RAPAMYCIN IMMUNOSUPPRESSANT DRUG' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code RAP _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code RAP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 15:59:46 2009 ; _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 16933 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 16933 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 16933 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 16933 RAP InChI=1/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 1.02b 16933 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 16933 RAP QFJCIRLUMZQUOT-HPLJOQBZBU InChIKey InChI 1.02b 16933 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 16933 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 . . C . . N 0 . . . . . . . . . . -18.170 . -8.490 . -12.929 . -0.484 -1.683 2.683 . . 16933 RAP C10 . C10 . . C . . R 0 . . . . . . . . . . -20.861 . -7.591 . -17.528 . 4.791 -0.311 2.930 . . 16933 RAP C11 . C11 . . C . . R 0 . . . . . . . . . . -19.572 . -8.290 . -18.154 . 6.159 -0.840 3.375 . . 16933 RAP C12 . C12 . . C . . N 0 . . . . . . . . . . -19.990 . -9.636 . -18.824 . 7.257 0.189 3.093 . . 16933 RAP C13 . C13 . . C . . N 0 . . . . . . . . . . -20.833 . -10.480 . -17.824 . 7.185 0.558 1.602 . . 16933 RAP C14 . C14 . . C . . S 0 . . . . . . . . . . -22.098 . -9.738 . -17.321 . 5.764 1.089 1.360 . . 16933 RAP C15 . C15 . . C . . N 0 . . . . . . . . . . -22.878 . -10.426 . -16.163 . 5.666 1.814 0.038 . . 16933 RAP C16 . C16 . . C . . S 0 . . . . . . . . . . -23.637 . -11.701 . -16.613 . 6.196 1.037 -1.164 . . 16933 RAP C17 . C17 . . C . . N 0 . . . . . . . . . . -24.203 . -12.374 . -15.343 . 5.434 1.514 -2.380 . . 16933 RAP C18 . C18 . . C . . N 0 . . . . . . . . . . -23.631 . -13.544 . -14.933 . 4.730 0.700 -3.151 . . 16933 RAP C19 . C19 . . C . . N 0 . . . . . . . . . . -24.160 . -14.546 . -13.975 . 3.989 1.243 -4.289 . . 16933 RAP C2 . C2 . . C . . S 0 . . . . . . . . . . -18.734 . -7.090 . -13.237 . 0.141 -2.297 3.893 . . 16933 RAP C20 . C20 . . C . . N 0 . . . . . . . . . . -23.559 . -15.723 . -13.729 . 3.248 0.437 -5.077 . . 16933 RAP C21 . C21 . . C . . N 0 . . . . . . . . . . -23.734 . -16.467 . -12.472 . 2.483 1.061 -6.158 . . 16933 RAP C22 . C22 . . C . . N 0 . . . . . . . . . . -23.214 . -17.701 . -12.279 . 1.705 0.310 -6.932 . . 16933 RAP C23 . C23 . . C . . S 0 . . . . . . . . . . -23.388 . -18.491 . -10.970 . 0.909 0.948 -8.040 . . 16933 RAP C24 . C24 . . C . . N 0 . . . . . . . . . . -21.973 . -18.518 . -10.293 . -0.470 0.289 -8.104 . . 16933 RAP C25 . C25 . . C . . R 0 . . . . . . . . . . -21.265 . -17.131 . -10.007 . -1.315 0.722 -6.904 . . 16933 RAP C26 . C26 . . C . . N 0 . . . . . . . . . . -19.753 . -17.403 . -9.880 . -2.366 -0.318 -6.611 . . 16933 RAP C27 . C27 . . C . . R 0 . . . . . . . . . . -18.852 . -17.364 . -11.140 . -3.269 -0.159 -5.415 . . 16933 RAP C28 . C28 . . C . . R 0 . . . . . . . . . . -18.361 . -15.893 . -11.441 . -4.172 -1.381 -5.260 . . 16933 RAP C29 . C29 . . C . . N 0 . . . . . . . . . . -19.447 . -15.125 . -12.201 . -4.691 -1.442 -3.839 . . 16933 RAP C3 . C3 . . C . . N 0 . . . . . . . . . . -19.188 . -6.431 . -11.908 . -0.601 -1.875 5.163 . . 16933 RAP C30 . C30 . . C . . N 0 . . . . . . . . . . -20.135 . -14.100 . -11.581 . -4.242 -2.383 -3.053 . . 16933 RAP C31 . C31 . . C . . R 0 . . . . . . . . . . -21.156 . -13.104 . -12.208 . -4.671 -2.517 -1.614 . . 16933 RAP C32 . C32 . . C . . N 0 . . . . . . . . . . -20.429 . -11.751 . -12.511 . -3.652 -1.794 -0.765 . . 16933 RAP C33 . C33 . . C . . N 0 . . . . . . . . . . -19.502 . -11.738 . -13.733 . -3.308 -2.290 0.610 . . 16933 RAP C34 . C34 . . C . . S 0 . . . . . . . . . . -18.236 . -10.914 . -13.507 . -2.501 -1.232 1.372 . . 16933 RAP C35 . C35 . . C . . R 0 . . . . . . . . . . -17.046 . -11.243 . -14.499 . -3.453 -0.158 1.905 . . 16933 RAP C36 . C36 . . C . . N 0 . . . . . . . . . . -16.246 . -12.549 . -14.196 . -2.652 0.903 2.660 . . 16933 RAP C37 . C37 . . C . . S 0 . . . . . . . . . . -15.636 . -12.704 . -12.765 . -3.612 1.898 3.315 . . 16933 RAP C38 . C38 . . C . . N 0 . . . . . . . . . . -14.948 . -14.101 . -12.618 . -4.426 1.183 4.396 . . 16933 RAP C39 . C39 . . C . . R 0 . . . . . . . . . . -14.457 . -14.325 . -11.167 . -5.387 2.178 5.052 . . 16933 RAP C4 . C4 . . C . . N 0 . . . . . . . . . . -20.585 . -6.965 . -11.442 . -0.032 -2.646 6.357 . . 16933 RAP C40 . C40 . . C . . R 0 . . . . . . . . . . -13.432 . -13.209 . -10.749 . -4.588 3.318 5.685 . . 16933 RAP C41 . C41 . . C . . N 0 . . . . . . . . . . -14.018 . -11.766 . -10.916 . -3.774 4.032 4.604 . . 16933 RAP C42 . C42 . . C . . N 0 . . . . . . . . . . -14.696 . -11.513 . -12.284 . -2.813 3.038 3.949 . . 16933 RAP C43 . C43 . . C . . N 0 . . . . . . . . . . -18.762 . -7.370 . -19.103 . 6.130 -1.115 4.884 . . 16933 RAP C44 . C44 . . C . . N 0 . . . . . . . . . . -25.339 . -11.674 . -14.576 . 5.478 2.993 -2.703 . . 16933 RAP C45 . C45 . . C . . N 0 . . . . . . . . . . -23.891 . -19.937 . -11.276 . 1.630 0.741 -9.374 . . 16933 RAP C46 . C46 . . C . . N 0 . . . . . . . . . . -21.812 . -16.263 . -8.834 . -2.001 2.053 -7.220 . . 16933 RAP C47 . C47 . . C . . N 0 . . . . . . . . . . -19.710 . -15.626 . -13.644 . -5.693 -0.421 -3.372 . . 16933 RAP C48 . C48 . . C . . N 0 . . . . . . . . . . -22.322 . -12.947 . -11.164 . -4.701 -4.003 -1.236 . . 16933 RAP C49 . C49 . . C . . N 0 . . . . . . . . . . -17.393 . -11.128 . -15.984 . -4.191 0.496 0.735 . . 16933 RAP C5 . C5 . . C . . N 0 . . . . . . . . . . -21.615 . -6.767 . -12.591 . 1.465 -2.365 6.502 . . 16933 RAP C50 . C50 . . C . . N 0 . . . . . . . . . . -25.241 . -12.389 . -18.339 . 8.148 0.150 -1.976 . . 16933 RAP C51 . C51 . . C . . N 0 . . . . . . . . . . -17.420 . -19.334 . -11.708 . -2.214 1.394 -4.097 . . 16933 RAP C52 . C52 . . C . . N 0 . . . . . . . . . . -14.410 . -16.520 . -10.013 . -7.411 2.173 6.132 . . 16933 RAP C6 . C6 . . C . . N 0 . . . . . . . . . . -21.169 . -7.565 . -13.819 . 2.185 -2.801 5.216 . . 16933 RAP C8 . C8 . . C . . N 0 . . . . . . . . . . -19.534 . -6.623 . -15.526 . 2.337 -1.171 3.428 . . 16933 RAP C9 . C9 . . C . . N 0 . . . . . . . . . . -20.517 . -6.423 . -16.544 . 3.770 -1.381 3.187 . . 16933 RAP H11 . H11 . . H . . N 0 . . . . . . . . . . -18.862 . -8.507 . -17.322 . 6.385 -1.765 2.846 . . 16933 RAP H121 . H121 . . H . . N 0 . . . . . . . . . . -20.521 . -9.476 . -19.791 . 8.233 -0.241 3.320 . . 16933 RAP H122 . H122 . . H . . N 0 . . . . . . . . . . -19.111 . -10.201 . -19.214 . 7.094 1.078 3.702 . . 16933 RAP H131 . H131 . . H . . N 0 . . . . . . . . . . -21.100 . -11.468 . -18.264 . 7.361 -0.324 0.989 . . 16933 RAP H132 . H132 . . H . . N 0 . . . . . . . . . . -20.207 . -10.824 . -16.968 . 7.916 1.330 1.369 . . 16933 RAP H14 . H14 . . H . . N 0 . . . . . . . . . . -22.766 . -9.681 . -18.211 . 5.587 1.852 2.148 . . 16933 RAP H151 . H151 . . H . . N 0 . . . . . . . . . . -22.201 . -10.648 . -15.305 . 6.225 2.747 0.124 . . 16933 RAP H152 . H152 . . H . . N 0 . . . . . . . . . . -23.570 . -9.705 . -15.667 . 4.615 2.057 -0.135 . . 16933 RAP H16 . H16 . . H . . N 0 . . . . . . . . . . -22.973 . -12.420 . -17.147 . 6.032 -0.030 -1.024 . . 16933 RAP H18 . H18 . . H . . N 0 . . . . . . . . . . -22.652 . -13.693 . -15.420 . 4.688 -0.366 -2.967 . . 16933 RAP H19 . H19 . . H . . N 0 . . . . . . . . . . -25.085 . -14.402 . -13.392 . 4.006 2.295 -4.542 . . 16933 RAP H2 . H2 . . H . . N 0 . . . . . . . . . . -17.912 . -6.497 . -13.703 . 0.033 -3.398 3.804 . . 16933 RAP H20 . H20 . . H . . N 0 . . . . . . . . . . -22.923 . -16.077 . -14.557 . 3.231 -0.625 -4.917 . . 16933 RAP H21 . H21 . . H . . N 0 . . . . . . . . . . -24.296 . -16.070 . -11.610 . 2.555 2.128 -6.315 . . 16933 RAP H22 . H22 . . H . . N 0 . . . . . . . . . . -22.662 . -18.054 . -13.166 . 1.655 -0.755 -6.761 . . 16933 RAP H23 . H23 . . H . . N 0 . . . . . . . . . . -24.144 . -18.021 . -10.298 . 0.802 2.015 -7.847 . . 16933 RAP H241 . H241 . . H . . N 0 . . . . . . . . . . -22.030 . -19.102 . -9.345 . -0.357 -0.795 -8.094 . . 16933 RAP H242 . H242 . . H . . N 0 . . . . . . . . . . -21.290 . -19.161 . -10.895 . -0.975 0.591 -9.023 . . 16933 RAP H25 . H25 . . H . . N 0 . . . . . . . . . . -21.507 . -16.474 . -10.874 . -0.676 0.845 -6.030 . . 16933 RAP H27 . H27 . . H . . N 0 . . . . . . . . . . -19.436 . -17.740 . -12.011 . -3.886 0.728 -5.547 . . 16933 RAP H28 . H28 . . H . . N 0 . . . . . . . . . . -17.449 . -15.924 . -12.082 . -3.604 -2.286 -5.473 . . 16933 RAP H30 . H30 . . H . . N 0 . . . . . . . . . . -19.850 . -14.075 . -10.515 . -3.530 -3.098 -3.454 . . 16933 RAP H31 . H31 . . H . . N 0 . . . . . . . . . . -21.575 . -13.464 . -13.176 . -5.658 -2.093 -1.448 . . 16933 RAP H31A . H31A . . H . . N 0 . . . . . . . . . . -18.419 . -6.554 . -11.110 . -1.659 -2.105 5.052 . . 16933 RAP H32 . H32 . . H . . N 0 . . . . . . . . . . -19.183 . -5.318 . -11.983 . -0.470 -0.807 5.321 . . 16933 RAP H331 . H331 . . H . . N 0 . . . . . . . . . . -19.250 . -12.775 . -14.054 . -2.707 -3.198 0.533 . . 16933 RAP H332 . H332 . . H . . N 0 . . . . . . . . . . -20.045 . -11.392 . -14.643 . -4.220 -2.506 1.165 . . 16933 RAP H34 . H34 . . H . . N 0 . . . . . . . . . . -17.860 . -11.130 . -12.479 . -1.779 -0.777 0.698 . . 16933 RAP H35 . H35 . . H . . N 0 . . . . . . . . . . -16.343 . -10.407 . -14.271 . -4.176 -0.615 2.580 . . 16933 RAP H361 . H361 . . H . . N 0 . . . . . . . . . . -16.884 . -13.434 . -14.422 . -2.001 1.432 1.963 . . 16933 RAP H362 . H362 . . H . . N 0 . . . . . . . . . . -15.439 . -12.672 . -14.956 . -2.046 0.423 3.429 . . 16933 RAP H37 . H37 . . H . . N 0 . . . . . . . . . . -16.500 . -12.642 . -12.063 . -4.287 2.302 2.561 . . 16933 RAP H381 . H381 . . H . . N 0 . . . . . . . . . . -15.615 . -14.926 . -12.959 . -3.752 0.779 5.151 . . 16933 RAP H382 . H382 . . H . . N 0 . . . . . . . . . . -14.123 . -14.233 . -13.356 . -4.996 0.371 3.945 . . 16933 RAP H39 . H39 . . H . . N 0 . . . . . . . . . . -15.318 . -14.258 . -10.462 . -6.062 2.582 4.297 . . 16933 RAP H40 . H40 . . H . . N 0 . . . . . . . . . . -12.554 . -13.316 . -11.428 . -3.913 2.913 6.440 . . 16933 RAP H41 . H41 . . H . . N 0 . . . . . . . . . . -20.539 . -8.022 . -11.091 . -0.188 -3.714 6.203 . . 16933 RAP H411 . H411 . . H . . N 0 . . . . . . . . . . -14.720 . -11.530 . -10.082 . -3.204 4.844 5.055 . . 16933 RAP H412 . H412 . . H . . N 0 . . . . . . . . . . -13.231 . -11.000 . -10.722 . -4.448 4.437 3.849 . . 16933 RAP H42 . H42 . . H . . N 0 . . . . . . . . . . -20.920 . -6.497 . -10.486 . -0.550 -2.335 7.266 . . 16933 RAP H421 . H421 . . H . . N 0 . . . . . . . . . . -13.933 . -11.275 . -13.062 . -2.138 2.633 4.704 . . 16933 RAP H422 . H422 . . H . . N 0 . . . . . . . . . . -15.257 . -10.549 . -12.271 . -2.233 3.547 3.179 . . 16933 RAP H431 . H431 . . H . . N 0 . . . . . . . . . . -17.860 . -7.858 . -19.540 . 7.098 -1.504 5.201 . . 16933 RAP H432 . H432 . . H . . N 0 . . . . . . . . . . -19.416 . -6.960 . -19.907 . 5.919 -0.188 5.418 . . 16933 RAP H433 . H433 . . H . . N 0 . . . . . . . . . . -18.483 . -6.421 . -18.587 . 5.354 -1.847 5.106 . . 16933 RAP H441 . H441 . . H . . N 0 . . . . . . . . . . -25.747 . -12.159 . -13.659 . 5.973 3.141 -3.662 . . 16933 RAP H442 . H442 . . H . . N 0 . . . . . . . . . . -25.016 . -10.637 . -14.321 . 4.462 3.384 -2.754 . . 16933 RAP H443 . H443 . . H . . N 0 . . . . . . . . . . -26.178 . -11.472 . -15.281 . 6.030 3.519 -1.924 . . 16933 RAP H451 . H451 . . H . . N 0 . . . . . . . . . . -24.017 . -20.509 . -10.327 . 2.614 1.209 -9.332 . . 16933 RAP H452 . H452 . . H . . N 0 . . . . . . . . . . -24.823 . -19.933 . -11.887 . 1.744 -0.326 -9.564 . . 16933 RAP H453 . H453 . . H . . N 0 . . . . . . . . . . -23.224 . -20.466 . -11.996 . 1.047 1.192 -10.176 . . 16933 RAP H461 . H461 . . H . . N 0 . . . . . . . . . . -21.313 . -15.286 . -8.632 . -2.599 2.366 -6.364 . . 16933 RAP H462 . H462 . . H . . N 0 . . . . . . . . . . -22.904 . -16.093 . -8.981 . -1.246 2.810 -7.432 . . 16933 RAP H463 . H463 . . H . . N 0 . . . . . . . . . . -21.817 . -16.871 . -7.899 . -2.648 1.931 -8.089 . . 16933 RAP H471 . H471 . . H . . N 0 . . . . . . . . . . -20.500 . -15.067 . -14.197 . -5.946 -0.612 -2.329 . . 16933 RAP H472 . H472 . . H . . N 0 . . . . . . . . . . -18.760 . -15.632 . -14.229 . -5.264 0.577 -3.465 . . 16933 RAP H473 . H473 . . H . . N 0 . . . . . . . . . . -19.941 . -16.716 . -13.637 . -6.592 -0.488 -3.983 . . 16933 RAP H481 . H481 . . H . . N 0 . . . . . . . . . . -23.052 . -12.234 . -11.612 . -5.438 -4.520 -1.851 . . 16933 RAP H482 . H482 . . H . . N 0 . . . . . . . . . . -22.779 . -13.918 . -10.863 . -3.717 -4.441 -1.404 . . 16933 RAP H483 . H483 . . H . . N 0 . . . . . . . . . . -21.970 . -12.640 . -10.151 . -4.970 -4.105 -0.185 . . 16933 RAP H491 . H491 . . H . . N 0 . . . . . . . . . . -16.555 . -11.359 . -16.682 . -3.466 0.867 0.011 . . 16933 RAP H492 . H492 . . H . . N 0 . . . . . . . . . . -18.279 . -11.761 . -16.222 . -4.838 -0.239 0.256 . . 16933 RAP H493 . H493 . . H . . N 0 . . . . . . . . . . -17.810 . -10.117 . -16.204 . -4.794 1.325 1.104 . . 16933 RAP H501 . H501 . . H . . N 0 . . . . . . . . . . -26.060 . -12.080 . -19.029 . 9.215 0.306 -2.135 . . 16933 RAP H502 . H502 . . H . . N 0 . . . . . . . . . . -24.420 . -12.888 . -18.905 . 7.999 -0.722 -1.340 . . 16933 RAP H503 . H503 . . H . . N 0 . . . . . . . . . . -25.572 . -13.237 . -17.696 . 7.658 -0.012 -2.936 . . 16933 RAP H51 . H51 . . H . . N 0 . . . . . . . . . . -22.653 . -7.024 . -12.275 . 1.862 -2.924 7.350 . . 16933 RAP H511 . H511 . . H . . N 0 . . . . . . . . . . -16.517 . -19.958 . -11.507 . -1.603 1.563 -3.210 . . 16933 RAP H512 . H512 . . H . . N 0 . . . . . . . . . . -18.321 . -19.990 . -11.692 . -1.686 1.760 -4.977 . . 16933 RAP H513 . H513 . . H . . N 0 . . . . . . . . . . -17.403 . -19.011 . -12.775 . -3.160 1.926 -3.993 . . 16933 RAP H52 . H52 . . H . . N 0 . . . . . . . . . . -21.782 . -5.690 . -12.826 . 1.624 -1.297 6.664 . . 16933 RAP H521 . H521 . . H . . N 0 . . . . . . . . . . -13.959 . -17.537 . -9.937 . -8.029 1.697 6.893 . . 16933 RAP H522 . H522 . . H . . N 0 . . . . . . . . . . -14.345 . -16.000 . -9.028 . -7.259 3.221 6.391 . . 16933 RAP H523 . H523 . . H . . N 0 . . . . . . . . . . -15.516 . -16.600 . -10.122 . -7.911 2.107 5.165 . . 16933 RAP H61 . H61 . . H . . N 0 . . . . . . . . . . -21.174 . -8.664 . -13.633 . 2.031 -3.862 5.043 . . 16933 RAP H62 . H62 . . H . . N 0 . . . . . . . . . . -21.925 . -7.539 . -14.637 . 3.244 -2.572 5.287 . . 16933 RAP HO1 . HO1 . . H . . N 0 . . . . . . . . . . -17.730 . -14.360 . -10.406 . -5.821 -2.066 -6.025 . . 16933 RAP HO3 . HO3 . . H . . N 0 . . . . . . . . . . -12.416 . -12.706 . -9.125 . -4.942 4.947 6.683 . . 16933 RAP HO6 . HO6 . . H . . N 0 . . . . . . . . . . -21.921 . -7.807 . -19.158 . 3.603 1.151 3.417 . . 16933 RAP N7 . N7 . . N . . N 0 . . . . . . . . . . -19.834 . -7.074 . -14.268 . 1.568 -2.021 4.111 . . 16933 RAP O1 . O1 . . O . . N 0 . . . . . . . . . . -18.628 . -9.534 . -13.762 . -1.810 -1.848 2.486 . . 16933 RAP O10 . O10 . . O . . N 0 . . . . . . . . . . -18.026 . -15.245 . -10.225 . -5.276 -1.278 -6.160 . . 16933 RAP O11 . O11 . . O . . N 0 . . . . . . . . . . -20.653 . -10.737 . -11.874 . -3.104 -0.807 -1.204 . . 16933 RAP O12 . O12 . . O . . N 0 . . . . . . . . . . -13.863 . -15.665 . -11.068 . -6.147 1.511 6.061 . . 16933 RAP O13 . O13 . . O . . N 0 . . . . . . . . . . -13.036 . -13.381 . -9.378 . -5.485 4.246 6.297 . . 16933 RAP O2 . O2 . . O . . N 0 . . . . . . . . . . -17.418 . -8.687 . -12.023 . 0.157 -1.068 1.870 . . 16933 RAP O3 . O3 . . O . . N 0 . . . . . . . . . . -18.370 . -6.282 . -15.811 . 1.855 -0.119 3.062 . . 16933 RAP O4 . O4 . . O . . N 0 . . . . . . . . . . -21.160 . -5.371 . -16.642 . 4.152 -2.528 3.168 . . 16933 RAP O5 . O5 . . O . . N 0 . . . . . . . . . . -21.671 . -8.493 . -16.753 . 4.823 0.047 1.552 . . 16933 RAP O6 . O6 . . O . . N 0 . . . . . . . . . . -21.713 . -7.099 . -18.561 . 4.468 0.840 3.719 . . 16933 RAP O7 . O7 . . O . . N 0 . . . . . . . . . . -24.705 . -11.299 . -17.514 . 7.587 1.302 -1.344 . . 16933 RAP O8 . O8 . . O . . N 0 . . . . . . . . . . -19.314 . -17.834 . -8.829 . -2.480 -1.280 -7.331 . . 16933 RAP O9 . O9 . . O . . N 0 . . . . . . . . . . -17.671 . -18.181 . -10.878 . -2.468 -0.004 -4.241 . . 16933 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 . . . . 16933 RAP 2 . DOUB C1 O2 . . . . 16933 RAP 3 . SING C1 C2 . . . . 16933 RAP 4 . SING O1 C34 . . . . 16933 RAP 5 . SING C2 C3 . . . . 16933 RAP 6 . SING C2 N7 . . . . 16933 RAP 7 . SING C2 H2 . . . . 16933 RAP 8 . SING C3 C4 . . . . 16933 RAP 9 . SING C3 H31A . . . . 16933 RAP 10 . SING C3 H32 . . . . 16933 RAP 11 . SING C4 C5 . . . . 16933 RAP 12 . SING C4 H41 . . . . 16933 RAP 13 . SING C4 H42 . . . . 16933 RAP 14 . SING C5 C6 . . . . 16933 RAP 15 . SING C5 H51 . . . . 16933 RAP 16 . SING C5 H52 . . . . 16933 RAP 17 . SING C6 N7 . . . . 16933 RAP 18 . SING C6 H61 . . . . 16933 RAP 19 . SING C6 H62 . . . . 16933 RAP 20 . SING N7 C8 . . . . 16933 RAP 21 . DOUB C8 O3 . . . . 16933 RAP 22 . SING C8 C9 . . . . 16933 RAP 23 . DOUB C9 O4 . . . . 16933 RAP 24 . SING C9 C10 . . . . 16933 RAP 25 . SING C10 O5 . . . . 16933 RAP 26 . SING C10 O6 . . . . 16933 RAP 27 . SING C10 C11 . . . . 16933 RAP 28 . SING O5 C14 . . . . 16933 RAP 29 . SING O6 HO6 . . . . 16933 RAP 30 . SING C11 C12 . . . . 16933 RAP 31 . SING C11 C43 . . . . 16933 RAP 32 . SING C11 H11 . . . . 16933 RAP 33 . SING C12 C13 . . . . 16933 RAP 34 . SING C12 H121 . . . . 16933 RAP 35 . SING C12 H122 . . . . 16933 RAP 36 . SING C13 C14 . . . . 16933 RAP 37 . SING C13 H131 . . . . 16933 RAP 38 . SING C13 H132 . . . . 16933 RAP 39 . SING C14 C15 . . . . 16933 RAP 40 . SING C14 H14 . . . . 16933 RAP 41 . SING C15 C16 . . . . 16933 RAP 42 . SING C15 H151 . . . . 16933 RAP 43 . SING C15 H152 . . . . 16933 RAP 44 . SING C16 O7 . . . . 16933 RAP 45 . SING C16 C17 . . . . 16933 RAP 46 . SING C16 H16 . . . . 16933 RAP 47 . SING O7 C50 . . . . 16933 RAP 48 . DOUB C17 C18 . . . . 16933 RAP 49 . SING C17 C44 . . . . 16933 RAP 50 . SING C18 C19 . . . . 16933 RAP 51 . SING C18 H18 . . . . 16933 RAP 52 . DOUB C19 C20 . . . . 16933 RAP 53 . SING C19 H19 . . . . 16933 RAP 54 . SING C20 C21 . . . . 16933 RAP 55 . SING C20 H20 . . . . 16933 RAP 56 . DOUB C21 C22 . . . . 16933 RAP 57 . SING C21 H21 . . . . 16933 RAP 58 . SING C22 C23 . . . . 16933 RAP 59 . SING C22 H22 . . . . 16933 RAP 60 . SING C23 C24 . . . . 16933 RAP 61 . SING C23 C45 . . . . 16933 RAP 62 . SING C23 H23 . . . . 16933 RAP 63 . SING C24 C25 . . . . 16933 RAP 64 . SING C24 H241 . . . . 16933 RAP 65 . SING C24 H242 . . . . 16933 RAP 66 . SING C25 C26 . . . . 16933 RAP 67 . SING C25 C46 . . . . 16933 RAP 68 . SING C25 H25 . . . . 16933 RAP 69 . DOUB C26 O8 . . . . 16933 RAP 70 . SING C26 C27 . . . . 16933 RAP 71 . SING C27 O9 . . . . 16933 RAP 72 . SING C27 C28 . . . . 16933 RAP 73 . SING C27 H27 . . . . 16933 RAP 74 . SING O9 C51 . . . . 16933 RAP 75 . SING C28 O10 . . . . 16933 RAP 76 . SING C28 C29 . . . . 16933 RAP 77 . SING C28 H28 . . . . 16933 RAP 78 . SING O10 HO1 . . . . 16933 RAP 79 . DOUB C29 C30 . . . . 16933 RAP 80 . SING C29 C47 . . . . 16933 RAP 81 . SING C30 C31 . . . . 16933 RAP 82 . SING C30 H30 . . . . 16933 RAP 83 . SING C31 C32 . . . . 16933 RAP 84 . SING C31 C48 . . . . 16933 RAP 85 . SING C31 H31 . . . . 16933 RAP 86 . DOUB C32 O11 . . . . 16933 RAP 87 . SING C32 C33 . . . . 16933 RAP 88 . SING C33 C34 . . . . 16933 RAP 89 . SING C33 H331 . . . . 16933 RAP 90 . SING C33 H332 . . . . 16933 RAP 91 . SING C34 C35 . . . . 16933 RAP 92 . SING C34 H34 . . . . 16933 RAP 93 . SING C35 C36 . . . . 16933 RAP 94 . SING C35 C49 . . . . 16933 RAP 95 . SING C35 H35 . . . . 16933 RAP 96 . SING C36 C37 . . . . 16933 RAP 97 . SING C36 H361 . . . . 16933 RAP 98 . SING C36 H362 . . . . 16933 RAP 99 . SING C37 C38 . . . . 16933 RAP 100 . SING C37 C42 . . . . 16933 RAP 101 . SING C37 H37 . . . . 16933 RAP 102 . SING C38 C39 . . . . 16933 RAP 103 . SING C38 H381 . . . . 16933 RAP 104 . SING C38 H382 . . . . 16933 RAP 105 . SING C39 O12 . . . . 16933 RAP 106 . SING C39 C40 . . . . 16933 RAP 107 . SING C39 H39 . . . . 16933 RAP 108 . SING O12 C52 . . . . 16933 RAP 109 . SING C40 O13 . . . . 16933 RAP 110 . SING C40 C41 . . . . 16933 RAP 111 . SING C40 H40 . . . . 16933 RAP 112 . SING O13 HO3 . . . . 16933 RAP 113 . SING C41 C42 . . . . 16933 RAP 114 . SING C41 H411 . . . . 16933 RAP 115 . SING C41 H412 . . . . 16933 RAP 116 . SING C42 H421 . . . . 16933 RAP 117 . SING C42 H422 . . . . 16933 RAP 118 . SING C43 H431 . . . . 16933 RAP 119 . SING C43 H432 . . . . 16933 RAP 120 . SING C43 H433 . . . . 16933 RAP 121 . SING C44 H441 . . . . 16933 RAP 122 . SING C44 H442 . . . . 16933 RAP 123 . SING C44 H443 . . . . 16933 RAP 124 . SING C45 H451 . . . . 16933 RAP 125 . SING C45 H452 . . . . 16933 RAP 126 . SING C45 H453 . . . . 16933 RAP 127 . SING C46 H461 . . . . 16933 RAP 128 . SING C46 H462 . . . . 16933 RAP 129 . SING C46 H463 . . . . 16933 RAP 130 . SING C47 H471 . . . . 16933 RAP 131 . SING C47 H472 . . . . 16933 RAP 132 . SING C47 H473 . . . . 16933 RAP 133 . SING C48 H481 . . . . 16933 RAP 134 . SING C48 H482 . . . . 16933 RAP 135 . SING C48 H483 . . . . 16933 RAP 136 . SING C49 H491 . . . . 16933 RAP 137 . SING C49 H492 . . . . 16933 RAP 138 . SING C49 H493 . . . . 16933 RAP 139 . SING C50 H501 . . . . 16933 RAP 140 . SING C50 H502 . . . . 16933 RAP 141 . SING C50 H503 . . . . 16933 RAP 142 . SING C51 H511 . . . . 16933 RAP 143 . SING C51 H512 . . . . 16933 RAP 144 . SING C51 H513 . . . . 16933 RAP 145 . SING C52 H521 . . . . 16933 RAP 146 . SING C52 H522 . . . . 16933 RAP 147 . SING C52 H523 . . . . 16933 RAP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16933 _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 . . . . 16933 1 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16933 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16933 1 4 FRB 'natural abundance' . . 2 $FRB . . 1.5 . . mM . . . . 16933 1 5 rapamycin 'natural abundance' . . 3 $RAP . . 1.5 . . mM . . . . 16933 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16933 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16933 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16933 _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 . . . . 16933 2 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16933 2 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16933 2 4 FRB 'natural abundance' . . 2 $FRB . . 1.5 . . mM . . . . 16933 2 5 rapamycin 'natural abundance' . . 3 $RAP . . 1.5 . . mM . . . . 16933 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16933 2 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16933 2 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 16933 _Sample_condition_list.ID 1 _Sample_condition_list.Details '1.5 mM FKBP12, 1 molar equivalent rapamycin, 1.5 mM FRB, 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 16933 1 pressure 1 . atm 16933 1 temperature 298.15 . K 16933 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 16933 _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 . . 16933 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16933 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16933 _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' . . 16933 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16933 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 16933 _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' . . 16933 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16933 3 stop_ save_ save_relxn2.2 _Software.Sf_category software _Software.Sf_framecode relxn2.2 _Software.Entry_ID 16933 _Software.ID 4 _Software.Name relxn2.2 _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16933 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 16933 _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 16933 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 16933 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 16933 _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 . . . 16933 1 2 spectrometer_2 Varian INOVA . 600 . . . 16933 1 3 spectrometer_3 Varian INOVA . 700 . . . 16933 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 16933 _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 . . . . . . . . . . . . . . . . . . . . . 16933 1 2 HNCACB no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16933 1 3 '15N T1' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16933 1 4 '15N T2' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16933 1 5 '{1H}-15N NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16933 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16933 _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 . . . . . . . . . 16933 1 H 1 water protons . . . . ppm 4.753 internal direct 1.000000000 . . . . . . . . . 16933 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16933 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 16933 _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 . . . 16933 1 2 HNCACB . . . 16933 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 45.3435 . . 1 . . . . 1 GLY CA . 16933 1 2 . 1 1 2 2 VAL H H 1 7.6635 . . 1 . . . . 2 VAL HN . 16933 1 3 . 1 1 2 2 VAL CA C 13 59.1208 . . 1 . . . . 2 VAL CA . 16933 1 4 . 1 1 2 2 VAL CB C 13 34.5166 . . 1 . . . . 2 VAL CB . 16933 1 5 . 1 1 2 2 VAL N N 15 117.5987 . . 1 . . . . 2 VAL N . 16933 1 6 . 1 1 3 3 GLN H H 1 8.5233 . . 1 . . . . 3 GLN HN . 16933 1 7 . 1 1 3 3 GLN CA C 13 54.1748 . . 1 . . . . 3 GLN CA . 16933 1 8 . 1 1 3 3 GLN CB C 13 31.7176 . . 1 . . . . 3 GLN CB . 16933 1 9 . 1 1 3 3 GLN N N 15 127.3763 . . 1 . . . . 3 GLN N . 16933 1 10 . 1 1 4 4 VAL CA C 13 61.9434 . . 1 . . . . 4 VAL CA . 16933 1 11 . 1 1 5 5 GLU H H 1 8.9525 . . 1 . . . . 5 GLU HN . 16933 1 12 . 1 1 5 5 GLU CA C 13 54.3342 . . 1 . . . . 5 GLU CA . 16933 1 13 . 1 1 5 5 GLU CB C 13 32.9268 . . 1 . . . . 5 GLU CB . 16933 1 14 . 1 1 5 5 GLU N N 15 128.7394 . . 1 . . . . 5 GLU N . 16933 1 15 . 1 1 7 7 ILE H H 1 9.3640 . . 1 . . . . 7 ILE HN . 16933 1 16 . 1 1 7 7 ILE CA C 13 62.8988 . . 1 . . . . 7 ILE CA . 16933 1 17 . 1 1 7 7 ILE CB C 13 39.7496 . . 1 . . . . 7 ILE CB . 16933 1 18 . 1 1 7 7 ILE N N 15 129.9354 . . 1 . . . . 7 ILE N . 16933 1 19 . 1 1 8 8 SER H H 1 8.2986 . . 1 . . . . 8 SER HN . 16933 1 20 . 1 1 8 8 SER CA C 13 55.5443 . . 1 . . . . 8 SER CA . 16933 1 21 . 1 1 8 8 SER CB C 13 64.3142 . . 1 . . . . 8 SER CB . 16933 1 22 . 1 1 8 8 SER N N 15 114.8922 . . 1 . . . . 8 SER N . 16933 1 23 . 1 1 9 9 PRO CA C 13 63.5374 . . 1 . . . . 9 PRO CA . 16933 1 24 . 1 1 9 9 PRO CB C 13 32.7504 . . 1 . . . . 9 PRO CB . 16933 1 25 . 1 1 10 10 GLY H H 1 8.4826 . . 1 . . . . 10 GLY HN . 16933 1 26 . 1 1 10 10 GLY CA C 13 44.0795 . . 1 . . . . 10 GLY CA . 16933 1 27 . 1 1 10 10 GLY N N 15 107.9522 . . 1 . . . . 10 GLY N . 16933 1 28 . 1 1 11 11 ASP H H 1 8.0568 . . 1 . . . . 11 ASP HN . 16933 1 29 . 1 1 11 11 ASP CA C 13 54.4229 . . 1 . . . . 11 ASP CA . 16933 1 30 . 1 1 11 11 ASP CB C 13 39.3169 . . 1 . . . . 11 ASP CB . 16933 1 31 . 1 1 11 11 ASP N N 15 118.8753 . . 1 . . . . 11 ASP N . 16933 1 32 . 1 1 12 12 GLY H H 1 8.7188 . . 1 . . . . 12 GLY HN . 16933 1 33 . 1 1 12 12 GLY CA C 13 45.9825 . . 1 . . . . 12 GLY CA . 16933 1 34 . 1 1 12 12 GLY N N 15 108.3694 . . 1 . . . . 12 GLY N . 16933 1 35 . 1 1 13 13 ARG H H 1 8.5392 . . 1 . . . . 13 ARG HN . 16933 1 36 . 1 1 13 13 ARG CA C 13 56.6892 . . 1 . . . . 13 ARG CA . 16933 1 37 . 1 1 13 13 ARG CB C 13 34.3801 . . 1 . . . . 13 ARG CB . 16933 1 38 . 1 1 13 13 ARG N N 15 117.7481 . . 1 . . . . 13 ARG N . 16933 1 39 . 1 1 14 14 THR H H 1 10.2492 . . 1 . . . . 14 THR HN . 16933 1 40 . 1 1 14 14 THR CA C 13 61.9229 . . 1 . . . . 14 THR CA . 16933 1 41 . 1 1 14 14 THR CB C 13 66.2389 . . 1 . . . . 14 THR CB . 16933 1 42 . 1 1 14 14 THR N N 15 125.4917 . . 1 . . . . 14 THR N . 16933 1 43 . 1 1 15 15 PHE H H 1 8.1363 . . 1 . . . . 15 PHE HN . 16933 1 44 . 1 1 15 15 PHE CA C 13 54.4976 . . 1 . . . . 15 PHE CA . 16933 1 45 . 1 1 15 15 PHE CB C 13 39.7991 . . 1 . . . . 15 PHE CB . 16933 1 46 . 1 1 15 15 PHE N N 15 125.0618 . . 1 . . . . 15 PHE N . 16933 1 47 . 1 1 16 16 PRO CA C 13 62.8246 . . 1 . . . . 16 PRO CA . 16933 1 48 . 1 1 16 16 PRO CB C 13 33.3059 . . 1 . . . . 16 PRO CB . 16933 1 49 . 1 1 17 17 LYS H H 1 8.5373 . . 1 . . . . 17 LYS HN . 16933 1 50 . 1 1 17 17 LYS CA C 13 53.4702 . . 1 . . . . 17 LYS CA . 16933 1 51 . 1 1 17 17 LYS CB C 13 34.9479 . . 1 . . . . 17 LYS CB . 16933 1 52 . 1 1 17 17 LYS N N 15 121.5555 . . 1 . . . . 17 LYS N . 16933 1 53 . 1 1 18 18 ARG H H 1 8.4199 . . 1 . . . . 18 ARG HN . 16933 1 54 . 1 1 18 18 ARG CA C 13 58.5495 . . 1 . . . . 18 ARG CA . 16933 1 55 . 1 1 18 18 ARG CB C 13 29.7032 . . 1 . . . . 18 ARG CB . 16933 1 56 . 1 1 18 18 ARG N N 15 120.2824 . . 1 . . . . 18 ARG N . 16933 1 57 . 1 1 19 19 GLY H H 1 8.9412 . . 1 . . . . 19 GLY HN . 16933 1 58 . 1 1 19 19 GLY CA C 13 44.9184 . . 1 . . . . 19 GLY CA . 16933 1 59 . 1 1 19 19 GLY N N 15 113.3247 . . 1 . . . . 19 GLY N . 16933 1 60 . 1 1 20 20 GLN H H 1 8.0713 . . 1 . . . . 20 GLN HN . 16933 1 61 . 1 1 20 20 GLN CA C 13 56.3454 . . 1 . . . . 20 GLN CA . 16933 1 62 . 1 1 20 20 GLN CB C 13 30.8435 . . 1 . . . . 20 GLN CB . 16933 1 63 . 1 1 20 20 GLN N N 15 119.0948 . . 1 . . . . 20 GLN N . 16933 1 64 . 1 1 21 21 THR H H 1 8.6378 . . 1 . . . . 21 THR HN . 16933 1 65 . 1 1 21 21 THR CA C 13 62.8188 . . 1 . . . . 21 THR CA . 16933 1 66 . 1 1 21 21 THR CB C 13 68.8564 . . 1 . . . . 21 THR CB . 16933 1 67 . 1 1 21 21 THR N N 15 119.8224 . . 1 . . . . 21 THR N . 16933 1 68 . 1 1 22 22 CYS H H 1 8.7896 . . 1 . . . . 22 CYS HN . 16933 1 69 . 1 1 22 22 CYS CA C 13 58.1410 . . 1 . . . . 22 CYS CA . 16933 1 70 . 1 1 22 22 CYS CB C 13 29.4180 . . 1 . . . . 22 CYS CB . 16933 1 71 . 1 1 22 22 CYS N N 15 126.0608 . . 1 . . . . 22 CYS N . 16933 1 72 . 1 1 23 23 VAL H H 1 8.0938 . . 1 . . . . 23 VAL HN . 16933 1 73 . 1 1 23 23 VAL CA C 13 61.5042 . . 1 . . . . 23 VAL CA . 16933 1 74 . 1 1 23 23 VAL CB C 13 31.5688 . . 1 . . . . 23 VAL CB . 16933 1 75 . 1 1 23 23 VAL N N 15 123.5024 . . 1 . . . . 23 VAL N . 16933 1 76 . 1 1 24 24 VAL H H 1 9.7633 . . 1 . . . . 24 VAL HN . 16933 1 77 . 1 1 24 24 VAL CA C 13 58.1745 . . 1 . . . . 24 VAL CA . 16933 1 78 . 1 1 24 24 VAL CB C 13 36.1645 . . 1 . . . . 24 VAL CB . 16933 1 79 . 1 1 24 24 VAL N N 15 119.0728 . . 1 . . . . 24 VAL N . 16933 1 80 . 1 1 25 25 HIS H H 1 8.5343 . . 1 . . . . 25 HIS HN . 16933 1 81 . 1 1 25 25 HIS CA C 13 56.2707 . . 1 . . . . 25 HIS CA . 16933 1 82 . 1 1 25 25 HIS CB C 13 35.8200 . . 1 . . . . 25 HIS CB . 16933 1 83 . 1 1 25 25 HIS N N 15 118.1420 . . 1 . . . . 25 HIS N . 16933 1 84 . 1 1 26 26 TYR H H 1 10.0287 . . 1 . . . . 26 TYR HN . 16933 1 85 . 1 1 26 26 TYR N N 15 118.6733 . . 1 . . . . 26 TYR N . 16933 1 86 . 1 1 27 27 THR H H 1 8.9379 . . 1 . . . . 27 THR HN . 16933 1 87 . 1 1 27 27 THR CA C 13 62.8236 . . 1 . . . . 27 THR CA . 16933 1 88 . 1 1 27 27 THR CB C 13 72.1271 . . 1 . . . . 27 THR CB . 16933 1 89 . 1 1 27 27 THR N N 15 116.9487 . . 1 . . . . 27 THR N . 16933 1 90 . 1 1 28 28 GLY H H 1 9.3163 . . 1 . . . . 28 GLY HN . 16933 1 91 . 1 1 28 28 GLY CA C 13 45.4650 . . 1 . . . . 28 GLY CA . 16933 1 92 . 1 1 28 28 GLY N N 15 115.0525 . . 1 . . . . 28 GLY N . 16933 1 93 . 1 1 29 29 MET H H 1 9.0375 . . 1 . . . . 29 MET HN . 16933 1 94 . 1 1 29 29 MET CA C 13 54.2272 . . 1 . . . . 29 MET CA . 16933 1 95 . 1 1 29 29 MET CB C 13 37.6511 . . 1 . . . . 29 MET CB . 16933 1 96 . 1 1 29 29 MET N N 15 125.1767 . . 1 . . . . 29 MET N . 16933 1 97 . 1 1 30 30 LEU H H 1 8.4176 . . 1 . . . . 30 LEU HN . 16933 1 98 . 1 1 30 30 LEU CA C 13 54.2268 . . 1 . . . . 30 LEU CA . 16933 1 99 . 1 1 30 30 LEU CB C 13 41.6676 . . 1 . . . . 30 LEU CB . 16933 1 100 . 1 1 30 30 LEU N N 15 119.6354 . . 1 . . . . 30 LEU N . 16933 1 101 . 1 1 31 31 GLU H H 1 9.0119 . . 1 . . . . 31 GLU HN . 16933 1 102 . 1 1 31 31 GLU CA C 13 59.6451 . . 1 . . . . 31 GLU CA . 16933 1 103 . 1 1 31 31 GLU CB C 13 29.8928 . . 1 . . . . 31 GLU CB . 16933 1 104 . 1 1 31 31 GLU N N 15 120.8810 . . 1 . . . . 31 GLU N . 16933 1 105 . 1 1 32 32 ASP H H 1 7.8699 . . 1 . . . . 32 ASP HN . 16933 1 106 . 1 1 32 32 ASP CA C 13 53.6801 . . 1 . . . . 32 ASP CA . 16933 1 107 . 1 1 32 32 ASP CB C 13 40.0300 . . 1 . . . . 32 ASP CB . 16933 1 108 . 1 1 32 32 ASP N N 15 115.6075 . . 1 . . . . 32 ASP N . 16933 1 109 . 1 1 33 33 GLY H H 1 8.2353 . . 1 . . . . 33 GLY HN . 16933 1 110 . 1 1 33 33 GLY CA C 13 44.8694 . . 1 . . . . 33 GLY CA . 16933 1 111 . 1 1 33 33 GLY N N 15 108.6046 . . 1 . . . . 33 GLY N . 16933 1 112 . 1 1 34 34 LYS H H 1 7.8842 . . 1 . . . . 34 LYS HN . 16933 1 113 . 1 1 34 34 LYS CA C 13 57.2661 . . 1 . . . . 34 LYS CA . 16933 1 114 . 1 1 34 34 LYS CB C 13 32.6393 . . 1 . . . . 34 LYS CB . 16933 1 115 . 1 1 34 34 LYS N N 15 121.7802 . . 1 . . . . 34 LYS N . 16933 1 116 . 1 1 35 35 LYS H H 1 8.5883 . . 1 . . . . 35 LYS HN . 16933 1 117 . 1 1 35 35 LYS CA C 13 56.7541 . . 1 . . . . 35 LYS CA . 16933 1 118 . 1 1 35 35 LYS CB C 13 32.9569 . . 1 . . . . 35 LYS CB . 16933 1 119 . 1 1 35 35 LYS N N 15 127.8565 . . 1 . . . . 35 LYS N . 16933 1 120 . 1 1 36 36 PHE H H 1 8.3719 . . 1 . . . . 36 PHE HN . 16933 1 121 . 1 1 36 36 PHE CA C 13 56.1128 . . 1 . . . . 36 PHE CA . 16933 1 122 . 1 1 36 36 PHE CB C 13 40.9368 . . 1 . . . . 36 PHE CB . 16933 1 123 . 1 1 36 36 PHE N N 15 120.7962 . . 1 . . . . 36 PHE N . 16933 1 124 . 1 1 37 37 ASP H H 1 7.0423 . . 1 . . . . 37 ASP HN . 16933 1 125 . 1 1 37 37 ASP CA C 13 54.6475 . . 1 . . . . 37 ASP CA . 16933 1 126 . 1 1 37 37 ASP CB C 13 43.2124 . . 1 . . . . 37 ASP CB . 16933 1 127 . 1 1 37 37 ASP N N 15 118.8693 . . 1 . . . . 37 ASP N . 16933 1 128 . 1 1 38 38 SER H H 1 8.4156 . . 1 . . . . 38 SER HN . 16933 1 129 . 1 1 38 38 SER CA C 13 56.9382 . . 1 . . . . 38 SER CA . 16933 1 130 . 1 1 38 38 SER N N 15 118.6171 . . 1 . . . . 38 SER N . 16933 1 131 . 1 1 39 39 SER CA C 13 62.2133 . . 1 . . . . 39 SER CA . 16933 1 132 . 1 1 40 40 ARG H H 1 7.6438 . . 1 . . . . 40 ARG HN . 16933 1 133 . 1 1 40 40 ARG CA C 13 58.7664 . . 1 . . . . 40 ARG CA . 16933 1 134 . 1 1 40 40 ARG CB C 13 29.0399 . . 1 . . . . 40 ARG CB . 16933 1 135 . 1 1 40 40 ARG N N 15 123.3990 . . 1 . . . . 40 ARG N . 16933 1 136 . 1 1 41 41 ASP H H 1 7.1626 . . 1 . . . . 41 ASP HN . 16933 1 137 . 1 1 41 41 ASP CA C 13 56.5303 . . 1 . . . . 41 ASP CA . 16933 1 138 . 1 1 41 41 ASP CB C 13 40.2737 . . 1 . . . . 41 ASP CB . 16933 1 139 . 1 1 41 41 ASP N N 15 118.6582 . . 1 . . . . 41 ASP N . 16933 1 140 . 1 1 42 42 ARG H H 1 6.9426 . . 1 . . . . 42 ARG HN . 16933 1 141 . 1 1 42 42 ARG CA C 13 56.0492 . . 1 . . . . 42 ARG CA . 16933 1 142 . 1 1 42 42 ARG CB C 13 31.4365 . . 1 . . . . 42 ARG CB . 16933 1 143 . 1 1 42 42 ARG N N 15 115.1240 . . 1 . . . . 42 ARG N . 16933 1 144 . 1 1 43 43 ASN H H 1 7.8183 . . 1 . . . . 43 ASN HN . 16933 1 145 . 1 1 43 43 ASN CA C 13 53.7980 . . 1 . . . . 43 ASN CA . 16933 1 146 . 1 1 43 43 ASN CB C 13 37.6364 . . 1 . . . . 43 ASN CB . 16933 1 147 . 1 1 43 43 ASN N N 15 115.5354 . . 1 . . . . 43 ASN N . 16933 1 148 . 1 1 44 44 LYS H H 1 7.4009 . . 1 . . . . 44 LYS HN . 16933 1 149 . 1 1 44 44 LYS CA C 13 53.6120 . . 1 . . . . 44 LYS CA . 16933 1 150 . 1 1 44 44 LYS CB C 13 35.0577 . . 1 . . . . 44 LYS CB . 16933 1 151 . 1 1 44 44 LYS N N 15 115.6074 . . 1 . . . . 44 LYS N . 16933 1 152 . 1 1 45 45 PRO CA C 13 63.1659 . . 1 . . . . 45 PRO CA . 16933 1 153 . 1 1 45 45 PRO CB C 13 32.7285 . . 1 . . . . 45 PRO CB . 16933 1 154 . 1 1 46 46 PHE H H 1 9.2553 . . 1 . . . . 46 PHE HN . 16933 1 155 . 1 1 46 46 PHE CA C 13 57.0158 . . 1 . . . . 46 PHE CA . 16933 1 156 . 1 1 46 46 PHE CB C 13 42.1304 . . 1 . . . . 46 PHE CB . 16933 1 157 . 1 1 46 46 PHE N N 15 124.3304 . . 1 . . . . 46 PHE N . 16933 1 158 . 1 1 47 47 LYS H H 1 7.4585 . . 1 . . . . 47 LYS HN . 16933 1 159 . 1 1 47 47 LYS CA C 13 54.2767 . . 1 . . . . 47 LYS CA . 16933 1 160 . 1 1 47 47 LYS CB C 13 35.7847 . . 1 . . . . 47 LYS CB . 16933 1 161 . 1 1 47 47 LYS N N 15 124.6130 . . 1 . . . . 47 LYS N . 16933 1 162 . 1 1 48 48 PHE H H 1 8.0373 . . 1 . . . . 48 PHE HN . 16933 1 163 . 1 1 48 48 PHE CA C 13 55.6859 . . 1 . . . . 48 PHE CA . 16933 1 164 . 1 1 48 48 PHE CB C 13 40.7484 . . 1 . . . . 48 PHE CB . 16933 1 165 . 1 1 48 48 PHE N N 15 117.0918 . . 1 . . . . 48 PHE N . 16933 1 166 . 1 1 49 49 MET H H 1 9.1992 . . 1 . . . . 49 MET HN . 16933 1 167 . 1 1 49 49 MET CA C 13 54.4284 . . 1 . . . . 49 MET CA . 16933 1 168 . 1 1 49 49 MET CB C 13 34.2154 . . 1 . . . . 49 MET CB . 16933 1 169 . 1 1 49 49 MET N N 15 123.1067 . . 1 . . . . 49 MET N . 16933 1 170 . 1 1 50 50 LEU H H 1 8.2176 . . 1 . . . . 50 LEU HN . 16933 1 171 . 1 1 50 50 LEU CA C 13 56.4181 . . 1 . . . . 50 LEU CA . 16933 1 172 . 1 1 50 50 LEU CB C 13 42.8110 . . 1 . . . . 50 LEU CB . 16933 1 173 . 1 1 50 50 LEU N N 15 129.5086 . . 1 . . . . 50 LEU N . 16933 1 174 . 1 1 51 51 GLY H H 1 10.4666 . . 1 . . . . 51 GLY HN . 16933 1 175 . 1 1 51 51 GLY CA C 13 46.1133 . . 1 . . . . 51 GLY CA . 16933 1 176 . 1 1 51 51 GLY N N 15 117.8635 . . 1 . . . . 51 GLY N . 16933 1 177 . 1 1 52 52 LYS H H 1 8.1832 . . 1 . . . . 52 LYS HN . 16933 1 178 . 1 1 52 52 LYS CA C 13 54.4554 . . 1 . . . . 52 LYS CA . 16933 1 179 . 1 1 52 52 LYS CB C 13 33.2719 . . 1 . . . . 52 LYS CB . 16933 1 180 . 1 1 52 52 LYS N N 15 120.1722 . . 1 . . . . 52 LYS N . 16933 1 181 . 1 1 53 53 GLN H H 1 8.9365 . . 1 . . . . 53 GLN HN . 16933 1 182 . 1 1 53 53 GLN CA C 13 57.3118 . . 1 . . . . 53 GLN CA . 16933 1 183 . 1 1 53 53 GLN CB C 13 26.1500 . . 1 . . . . 53 GLN CB . 16933 1 184 . 1 1 53 53 GLN N N 15 116.2316 . . 1 . . . . 53 GLN N . 16933 1 185 . 1 1 54 54 GLU H H 1 9.6742 . . 1 . . . . 54 GLU HN . 16933 1 186 . 1 1 54 54 GLU CA C 13 57.6651 . . 1 . . . . 54 GLU CA . 16933 1 187 . 1 1 54 54 GLU CB C 13 31.1784 . . 1 . . . . 54 GLU CB . 16933 1 188 . 1 1 54 54 GLU N N 15 119.4756 . . 1 . . . . 54 GLU N . 16933 1 189 . 1 1 55 55 VAL H H 1 6.5793 . . 1 . . . . 55 VAL HN . 16933 1 190 . 1 1 55 55 VAL CA C 13 56.6668 . . 1 . . . . 55 VAL CA . 16933 1 191 . 1 1 55 55 VAL CB C 13 36.0307 . . 1 . . . . 55 VAL CB . 16933 1 192 . 1 1 55 55 VAL N N 15 132.5391 . . 1 . . . . 55 VAL N . 16933 1 193 . 1 1 56 56 ILE H H 1 6.9993 . . 1 . . . . 56 ILE HN . 16933 1 194 . 1 1 56 56 ILE CA C 13 61.7900 . . 1 . . . . 56 ILE CA . 16933 1 195 . 1 1 56 56 ILE CB C 13 38.3340 . . 1 . . . . 56 ILE CB . 16933 1 196 . 1 1 56 56 ILE N N 15 108.6337 . . 1 . . . . 56 ILE N . 16933 1 197 . 1 1 57 57 ARG H H 1 8.6966 . . 1 . . . . 57 ARG HN . 16933 1 198 . 1 1 57 57 ARG CA C 13 59.9633 . . 1 . . . . 57 ARG CA . 16933 1 199 . 1 1 57 57 ARG CB C 13 30.4510 . . 1 . . . . 57 ARG CB . 16933 1 200 . 1 1 57 57 ARG N N 15 125.6573 . . 1 . . . . 57 ARG N . 16933 1 201 . 1 1 58 58 GLY H H 1 9.6520 . . 1 . . . . 58 GLY HN . 16933 1 202 . 1 1 58 58 GLY CA C 13 47.6876 . . 1 . . . . 58 GLY CA . 16933 1 203 . 1 1 58 58 GLY N N 15 101.4200 . . 1 . . . . 58 GLY N . 16933 1 204 . 1 1 59 59 TRP H H 1 7.7071 . . 1 . . . . 59 TRP HN . 16933 1 205 . 1 1 59 59 TRP HE1 H 1 5.1154 . . 1 . . . . 59 TRP HE1 . 16933 1 206 . 1 1 59 59 TRP CA C 13 61.9928 . . 1 . . . . 59 TRP CA . 16933 1 207 . 1 1 59 59 TRP CB C 13 28.3428 . . 1 . . . . 59 TRP CB . 16933 1 208 . 1 1 59 59 TRP N N 15 119.6422 . . 1 . . . . 59 TRP N . 16933 1 209 . 1 1 59 59 TRP NE1 N 15 119.9102 . . 1 . . . . 59 TRP NE1 . 16933 1 210 . 1 1 60 60 GLU H H 1 7.6532 . . 1 . . . . 60 GLU HN . 16933 1 211 . 1 1 60 60 GLU CA C 13 59.8882 . . 1 . . . . 60 GLU CA . 16933 1 212 . 1 1 60 60 GLU CB C 13 30.0137 . . 1 . . . . 60 GLU CB . 16933 1 213 . 1 1 60 60 GLU N N 15 119.3076 . . 1 . . . . 60 GLU N . 16933 1 214 . 1 1 61 61 GLU H H 1 8.2609 . . 1 . . . . 61 GLU HN . 16933 1 215 . 1 1 61 61 GLU CA C 13 57.9920 . . 1 . . . . 61 GLU CA . 16933 1 216 . 1 1 61 61 GLU CB C 13 30.1573 . . 1 . . . . 61 GLU CB . 16933 1 217 . 1 1 61 61 GLU N N 15 112.3611 . . 1 . . . . 61 GLU N . 16933 1 218 . 1 1 62 62 GLY H H 1 7.7346 . . 1 . . . . 62 GLY HN . 16933 1 219 . 1 1 62 62 GLY CA C 13 46.9631 . . 1 . . . . 62 GLY CA . 16933 1 220 . 1 1 62 62 GLY N N 15 108.0129 . . 1 . . . . 62 GLY N . 16933 1 221 . 1 1 63 63 VAL H H 1 8.9130 . . 1 . . . . 63 VAL HN . 16933 1 222 . 1 1 63 63 VAL CA C 13 65.6720 . . 1 . . . . 63 VAL CA . 16933 1 223 . 1 1 63 63 VAL CB C 13 30.5535 . . 1 . . . . 63 VAL CB . 16933 1 224 . 1 1 63 63 VAL N N 15 120.9383 . . 1 . . . . 63 VAL N . 16933 1 225 . 1 1 64 64 ALA H H 1 6.4713 . . 1 . . . . 64 ALA HN . 16933 1 226 . 1 1 64 64 ALA CA C 13 54.4636 . . 1 . . . . 64 ALA CA . 16933 1 227 . 1 1 64 64 ALA CB C 13 18.9420 . . 1 . . . . 64 ALA CB . 16933 1 228 . 1 1 64 64 ALA N N 15 115.4786 . . 1 . . . . 64 ALA N . 16933 1 229 . 1 1 65 65 GLN H H 1 7.0349 . . 1 . . . . 65 GLN HN . 16933 1 230 . 1 1 65 65 GLN CA C 13 55.5989 . . 1 . . . . 65 GLN CA . 16933 1 231 . 1 1 65 65 GLN CB C 13 30.0817 . . 1 . . . . 65 GLN CB . 16933 1 232 . 1 1 65 65 GLN N N 15 111.9646 . . 1 . . . . 65 GLN N . 16933 1 233 . 1 1 66 66 MET H H 1 7.8705 . . 1 . . . . 66 MET HN . 16933 1 234 . 1 1 66 66 MET CA C 13 55.2498 . . 1 . . . . 66 MET CA . 16933 1 235 . 1 1 66 66 MET CB C 13 35.3540 . . 1 . . . . 66 MET CB . 16933 1 236 . 1 1 66 66 MET N N 15 122.3094 . . 1 . . . . 66 MET N . 16933 1 237 . 1 1 67 67 SER H H 1 8.1743 . . 1 . . . . 67 SER HN . 16933 1 238 . 1 1 67 67 SER CA C 13 54.4544 . . 1 . . . . 67 SER CA . 16933 1 239 . 1 1 67 67 SER CB C 13 65.8848 . . 1 . . . . 67 SER CB . 16933 1 240 . 1 1 67 67 SER N N 15 107.8651 . . 1 . . . . 67 SER N . 16933 1 241 . 1 1 68 68 VAL H H 1 7.7138 . . 1 . . . . 68 VAL HN . 16933 1 242 . 1 1 68 68 VAL CA C 13 67.0483 . . 1 . . . . 68 VAL CA . 16933 1 243 . 1 1 68 68 VAL CB C 13 31.5165 . . 1 . . . . 68 VAL CB . 16933 1 244 . 1 1 68 68 VAL N N 15 119.3812 . . 1 . . . . 68 VAL N . 16933 1 245 . 1 1 69 69 GLY H H 1 8.8703 . . 1 . . . . 69 GLY HN . 16933 1 246 . 1 1 69 69 GLY CA C 13 44.4931 . . 1 . . . . 69 GLY CA . 16933 1 247 . 1 1 69 69 GLY N N 15 117.0902 . . 1 . . . . 69 GLY N . 16933 1 248 . 1 1 70 70 GLN H H 1 8.6359 . . 1 . . . . 70 GLN HN . 16933 1 249 . 1 1 70 70 GLN CA C 13 55.7006 . . 1 . . . . 70 GLN CA . 16933 1 250 . 1 1 70 70 GLN CB C 13 30.5755 . . 1 . . . . 70 GLN CB . 16933 1 251 . 1 1 70 70 GLN N N 15 123.2795 . . 1 . . . . 70 GLN N . 16933 1 252 . 1 1 71 71 ARG H H 1 8.8489 . . 1 . . . . 71 ARG HN . 16933 1 253 . 1 1 71 71 ARG CA C 13 53.8646 . . 1 . . . . 71 ARG CA . 16933 1 254 . 1 1 71 71 ARG CB C 13 33.7651 . . 1 . . . . 71 ARG CB . 16933 1 255 . 1 1 71 71 ARG N N 15 124.8863 . . 1 . . . . 71 ARG N . 16933 1 256 . 1 1 72 72 ALA H H 1 9.9632 . . 1 . . . . 72 ALA HN . 16933 1 257 . 1 1 72 72 ALA CA C 13 50.9934 . . 1 . . . . 72 ALA CA . 16933 1 258 . 1 1 72 72 ALA CB C 13 23.5044 . . 1 . . . . 72 ALA CB . 16933 1 259 . 1 1 72 72 ALA N N 15 131.3136 . . 1 . . . . 72 ALA N . 16933 1 260 . 1 1 73 73 LYS H H 1 9.2213 . . 1 . . . . 73 LYS HN . 16933 1 261 . 1 1 73 73 LYS CA C 13 54.7572 . . 1 . . . . 73 LYS CA . 16933 1 262 . 1 1 73 73 LYS CB C 13 34.4306 . . 1 . . . . 73 LYS CB . 16933 1 263 . 1 1 73 73 LYS N N 15 120.6748 . . 1 . . . . 73 LYS N . 16933 1 264 . 1 1 74 74 LEU H H 1 9.9672 . . 1 . . . . 74 LEU HN . 16933 1 265 . 1 1 74 74 LEU CA C 13 53.5382 . . 1 . . . . 74 LEU CA . 16933 1 266 . 1 1 74 74 LEU CB C 13 43.5382 . . 1 . . . . 74 LEU CB . 16933 1 267 . 1 1 74 74 LEU N N 15 130.4616 . . 1 . . . . 74 LEU N . 16933 1 268 . 1 1 75 75 THR H H 1 8.8609 . . 1 . . . . 75 THR HN . 16933 1 269 . 1 1 75 75 THR CA C 13 63.2267 . . 1 . . . . 75 THR CA . 16933 1 270 . 1 1 75 75 THR CB C 13 68.6256 . . 1 . . . . 75 THR CB . 16933 1 271 . 1 1 75 75 THR N N 15 122.0194 . . 1 . . . . 75 THR N . 16933 1 272 . 1 1 76 76 ILE H H 1 9.9596 . . 1 . . . . 76 ILE HN . 16933 1 273 . 1 1 76 76 ILE CA C 13 60.9707 . . 1 . . . . 76 ILE CA . 16933 1 274 . 1 1 76 76 ILE CB C 13 41.3744 . . 1 . . . . 76 ILE CB . 16933 1 275 . 1 1 76 76 ILE N N 15 129.7216 . . 1 . . . . 76 ILE N . 16933 1 276 . 1 1 77 77 SER H H 1 8.6898 . . 1 . . . . 77 SER HN . 16933 1 277 . 1 1 77 77 SER CA C 13 57.6984 . . 1 . . . . 77 SER CA . 16933 1 278 . 1 1 77 77 SER CB C 13 62.4762 . . 1 . . . . 77 SER CB . 16933 1 279 . 1 1 77 77 SER N N 15 123.5572 . . 1 . . . . 77 SER N . 16933 1 280 . 1 1 78 78 PRO CA C 13 65.6077 . . 1 . . . . 78 PRO CA . 16933 1 281 . 1 1 78 78 PRO CB C 13 30.8376 . . 1 . . . . 78 PRO CB . 16933 1 282 . 1 1 79 79 ASP H H 1 8.7916 . . 1 . . . . 79 ASP HN . 16933 1 283 . 1 1 79 79 ASP CA C 13 56.2846 . . 1 . . . . 79 ASP CA . 16933 1 284 . 1 1 79 79 ASP CB C 13 39.4876 . . 1 . . . . 79 ASP CB . 16933 1 285 . 1 1 79 79 ASP N N 15 116.0839 . . 1 . . . . 79 ASP N . 16933 1 286 . 1 1 80 80 TYR H H 1 8.1492 . . 1 . . . . 80 TYR HN . 16933 1 287 . 1 1 80 80 TYR CA C 13 57.3014 . . 1 . . . . 80 TYR CA . 16933 1 288 . 1 1 80 80 TYR CB C 13 39.0103 . . 1 . . . . 80 TYR CB . 16933 1 289 . 1 1 80 80 TYR N N 15 122.0495 . . 1 . . . . 80 TYR N . 16933 1 290 . 1 1 81 81 ALA H H 1 7.8248 . . 1 . . . . 81 ALA HN . 16933 1 291 . 1 1 81 81 ALA CA C 13 51.9487 . . 1 . . . . 81 ALA CA . 16933 1 292 . 1 1 81 81 ALA CB C 13 19.2194 . . 1 . . . . 81 ALA CB . 16933 1 293 . 1 1 81 81 ALA N N 15 125.5294 . . 1 . . . . 81 ALA N . 16933 1 294 . 1 1 82 82 TYR H H 1 9.1839 . . 1 . . . . 82 TYR HN . 16933 1 295 . 1 1 82 82 TYR CA C 13 58.8576 . . 1 . . . . 82 TYR CA . 16933 1 296 . 1 1 82 82 TYR CB C 13 37.9201 . . 1 . . . . 82 TYR CB . 16933 1 297 . 1 1 82 82 TYR N N 15 121.8474 . . 1 . . . . 82 TYR N . 16933 1 298 . 1 1 83 83 GLY H H 1 8.6423 . . 1 . . . . 83 GLY HN . 16933 1 299 . 1 1 83 83 GLY CA C 13 46.7558 . . 1 . . . . 83 GLY CA . 16933 1 300 . 1 1 83 83 GLY N N 15 108.2617 . . 1 . . . . 83 GLY N . 16933 1 301 . 1 1 84 84 ALA CA C 13 53.5100 . . 1 . . . . 84 ALA CA . 16933 1 302 . 1 1 85 85 THR H H 1 7.8972 . . 1 . . . . 85 THR HN . 16933 1 303 . 1 1 85 85 THR CA C 13 63.6808 . . 1 . . . . 85 THR CA . 16933 1 304 . 1 1 85 85 THR CB C 13 69.4550 . . 1 . . . . 85 THR CB . 16933 1 305 . 1 1 85 85 THR N N 15 107.9666 . . 1 . . . . 85 THR N . 16933 1 306 . 1 1 86 86 GLY H H 1 7.4279 . . 1 . . . . 86 GLY HN . 16933 1 307 . 1 1 86 86 GLY CA C 13 45.1864 . . 1 . . . . 86 GLY CA . 16933 1 308 . 1 1 86 86 GLY N N 15 107.2362 . . 1 . . . . 86 GLY N . 16933 1 309 . 1 1 90 90 ILE H H 1 8.1200 . . 1 . . . . 90 ILE HN . 16933 1 310 . 1 1 90 90 ILE CA C 13 63.6210 . . 1 . . . . 90 ILE CA . 16933 1 311 . 1 1 90 90 ILE CB C 13 42.2638 . . 1 . . . . 90 ILE CB . 16933 1 312 . 1 1 90 90 ILE N N 15 117.2935 . . 1 . . . . 90 ILE N . 16933 1 313 . 1 1 91 91 ILE H H 1 8.2680 . . 1 . . . . 91 ILE HN . 16933 1 314 . 1 1 91 91 ILE CA C 13 55.1905 . . 1 . . . . 91 ILE CA . 16933 1 315 . 1 1 91 91 ILE CB C 13 39.0347 . . 1 . . . . 91 ILE CB . 16933 1 316 . 1 1 91 91 ILE N N 15 118.7756 . . 1 . . . . 91 ILE N . 16933 1 317 . 1 1 93 93 PRO CA C 13 63.7114 . . 1 . . . . 93 PRO CA . 16933 1 318 . 1 1 94 94 HIS H H 1 7.9462 . . 1 . . . . 94 HIS HN . 16933 1 319 . 1 1 94 94 HIS CA C 13 57.1068 . . 1 . . . . 94 HIS CA . 16933 1 320 . 1 1 94 94 HIS CB C 13 28.0530 . . 1 . . . . 94 HIS CB . 16933 1 321 . 1 1 94 94 HIS N N 15 116.1364 . . 1 . . . . 94 HIS N . 16933 1 322 . 1 1 95 95 ALA H H 1 7.6983 . . 1 . . . . 95 ALA HN . 16933 1 323 . 1 1 95 95 ALA CA C 13 52.7616 . . 1 . . . . 95 ALA CA . 16933 1 324 . 1 1 95 95 ALA CB C 13 20.6477 . . 1 . . . . 95 ALA CB . 16933 1 325 . 1 1 95 95 ALA N N 15 122.1010 . . 1 . . . . 95 ALA N . 16933 1 326 . 1 1 96 96 THR H H 1 8.4756 . . 1 . . . . 96 THR HN . 16933 1 327 . 1 1 96 96 THR CA C 13 63.6774 . . 1 . . . . 96 THR CA . 16933 1 328 . 1 1 96 96 THR CB C 13 69.4727 . . 1 . . . . 96 THR CB . 16933 1 329 . 1 1 96 96 THR N N 15 123.2256 . . 1 . . . . 96 THR N . 16933 1 330 . 1 1 97 97 LEU H H 1 8.8393 . . 1 . . . . 97 LEU HN . 16933 1 331 . 1 1 97 97 LEU CA C 13 52.9188 . . 1 . . . . 97 LEU CA . 16933 1 332 . 1 1 97 97 LEU CB C 13 46.2853 . . 1 . . . . 97 LEU CB . 16933 1 333 . 1 1 97 97 LEU N N 15 124.8262 . . 1 . . . . 97 LEU N . 16933 1 334 . 1 1 98 98 VAL H H 1 8.7946 . . 1 . . . . 98 VAL HN . 16933 1 335 . 1 1 98 98 VAL CA C 13 60.7049 . . 1 . . . . 98 VAL CA . 16933 1 336 . 1 1 98 98 VAL CB C 13 34.1826 . . 1 . . . . 98 VAL CB . 16933 1 337 . 1 1 98 98 VAL N N 15 121.6337 . . 1 . . . . 98 VAL N . 16933 1 338 . 1 1 99 99 PHE H H 1 9.6696 . . 1 . . . . 99 PHE HN . 16933 1 339 . 1 1 99 99 PHE CA C 13 55.0173 . . 1 . . . . 99 PHE CA . 16933 1 340 . 1 1 99 99 PHE CB C 13 43.3533 . . 1 . . . . 99 PHE CB . 16933 1 341 . 1 1 99 99 PHE N N 15 122.5036 . . 1 . . . . 99 PHE N . 16933 1 342 . 1 1 100 100 ASP H H 1 8.9603 . . 1 . . . . 100 ASP HN . 16933 1 343 . 1 1 100 100 ASP CA C 13 52.8291 . . 1 . . . . 100 ASP CA . 16933 1 344 . 1 1 100 100 ASP CB C 13 42.7668 . . 1 . . . . 100 ASP CB . 16933 1 345 . 1 1 100 100 ASP N N 15 125.3000 . . 1 . . . . 100 ASP N . 16933 1 346 . 1 1 101 101 VAL H H 1 9.5352 . . 1 . . . . 101 VAL HN . 16933 1 347 . 1 1 101 101 VAL CA C 13 61.2859 . . 1 . . . . 101 VAL CA . 16933 1 348 . 1 1 101 101 VAL CB C 13 35.3195 . . 1 . . . . 101 VAL CB . 16933 1 349 . 1 1 101 101 VAL N N 15 126.7222 . . 1 . . . . 101 VAL N . 16933 1 350 . 1 1 102 102 GLU H H 1 9.1822 . . 1 . . . . 102 GLU HN . 16933 1 351 . 1 1 102 102 GLU CA C 13 53.9508 . . 1 . . . . 102 GLU CA . 16933 1 352 . 1 1 102 102 GLU CB C 13 33.8282 . . 1 . . . . 102 GLU CB . 16933 1 353 . 1 1 102 102 GLU N N 15 128.3014 . . 1 . . . . 102 GLU N . 16933 1 354 . 1 1 103 103 LEU H H 1 8.6608 . . 1 . . . . 103 LEU HN . 16933 1 355 . 1 1 103 103 LEU CA C 13 54.3205 . . 1 . . . . 103 LEU CA . 16933 1 356 . 1 1 103 103 LEU CB C 13 41.3841 . . 1 . . . . 103 LEU CB . 16933 1 357 . 1 1 103 103 LEU N N 15 128.5764 . . 1 . . . . 103 LEU N . 16933 1 358 . 1 1 104 104 LEU H H 1 9.1136 . . 1 . . . . 104 LEU HN . 16933 1 359 . 1 1 104 104 LEU CA C 13 57.3368 . . 1 . . . . 104 LEU CA . 16933 1 360 . 1 1 104 104 LEU CB C 13 43.0424 . . 1 . . . . 104 LEU CB . 16933 1 361 . 1 1 104 104 LEU N N 15 128.9964 . . 1 . . . . 104 LEU N . 16933 1 362 . 1 1 105 105 LYS H H 1 7.7262 . . 1 . . . . 105 LYS HN . 16933 1 363 . 1 1 105 105 LYS CA C 13 55.5129 . . 1 . . . . 105 LYS CA . 16933 1 364 . 1 1 105 105 LYS CB C 13 35.1898 . . 1 . . . . 105 LYS CB . 16933 1 365 . 1 1 105 105 LYS N N 15 112.2809 . . 1 . . . . 105 LYS N . 16933 1 366 . 1 1 106 106 LEU H H 1 8.2415 . . 1 . . . . 106 LEU HN . 16933 1 367 . 1 1 106 106 LEU CA C 13 50.1295 . . 1 . . . . 106 LEU CA . 16933 1 368 . 1 1 106 106 LEU CB C 13 44.1137 . . 1 . . . . 106 LEU CB . 16933 1 369 . 1 1 106 106 LEU N N 15 120.4142 . . 1 . . . . 106 LEU N . 16933 1 370 . 1 1 107 107 GLU H H 1 9.0030 . . 1 . . . . 107 GLU HN . 16933 1 371 . 1 1 107 107 GLU CA C 13 56.6300 . . 1 . . . . 107 GLU CA . 16933 1 372 . 1 1 107 107 GLU CB C 13 32.6265 . . 1 . . . . 107 GLU CB . 16933 1 373 . 1 1 107 107 GLU N N 15 127.0117 . . 1 . . . . 107 GLU N . 16933 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 16933 _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 3 '15N T1' . . . 16933 1 4 '15N T2' . . . 16933 1 5 '{1H}-15N NOE' . . . 16933 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 . . 16933 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 0.722 0.132 4.71E-09 . . . . . . . . 5 . . . . . . . . . . 2 VAL N 16933 1 2 . 1 1 3 3 GLN N N 15 0.929 0.016 3.79E-11 . . . . . . . . 2 . . . . . . . . . . 3 GLN N 16933 1 3 . 1 1 7 7 ILE N N 15 0.795 0.166 0.000000012 . . . . . . . . 5 . . . . . . . . . . 7 ILE N 16933 1 4 . 1 1 8 8 SER N N 15 0.908 0.016 3.34E-11 . . . . . . . . 2 . . . . . . . . . . 8 SER N 16933 1 5 . 1 1 10 10 GLY N N 15 0.876 0.019 . . . . . . . . . 3 . . . . . . . . . . 10 GLY N 16933 1 6 . 1 1 11 11 ASP N N 15 0.945 0.011 3.01E-11 . . . . . . . . 2 . . . . . . . . . . 11 ASP N 16933 1 7 . 1 1 12 12 GLY N N 15 0.983 0.012 . . . . . . . . . 1 . . . . . . . . . . 12 GLY N 16933 1 8 . 1 1 13 13 ARG N N 15 0.971 0.013 2.61E-10 . . . . . . . . 2 . . . . . . . . . . 13 ARG N 16933 1 9 . 1 1 14 14 THR N N 15 0.898 0.026 . . . . . . . . . 1 . . . . . . . . . . 14 THR N 16933 1 10 . 1 1 15 15 PHE N N 15 0.869 0.009 1.48E-11 . . . . . . . . 2 . . . . . . . . . . 15 PHE N 16933 1 11 . 1 1 17 17 LYS N N 15 0.886 0.012 3.24E-11 . . . . . . . . 2 . . . . . . . . . . 17 LYS N 16933 1 12 . 1 1 18 18 ARG N N 15 0.747 0.182 1.28E-08 . . . . . . . . 5 . . . . . . . . . . 18 ARG N 16933 1 13 . 1 1 19 19 GLY N N 15 0.618 0.551 3.64E-08 . . . . . . . . 5 . . . . . . . . . . 19 GLY N 16933 1 14 . 1 1 20 20 GLN N N 15 0.963 0.009 7.22E-11 . . . . . . . . 2 . . . . . . . . . . 20 GLN N 16933 1 15 . 1 1 21 21 THR N N 15 0.700 0.253 1.55E-08 . . . . . . . . 5 . . . . . . . . . . 21 THR N 16933 1 16 . 1 1 22 22 CYS N N 15 0.900 0.018 . . . . . . . . . 1 . . . . . . . . . . 22 CYS N 16933 1 17 . 1 1 23 23 VAL N N 15 0.900 0.017 . . . . . . . . . 3 . . . . . . . . . . 23 VAL N 16933 1 18 . 1 1 24 24 VAL N N 15 0.934 0.024 . . . . . . . . . 3 . . . . . . . . . . 24 VAL N 16933 1 19 . 1 1 25 25 HIS N N 15 0.960 0.020 . . . . . . . . . 1 . . . . . . . . . . 25 HIS N 16933 1 20 . 1 1 26 26 TYR N N 15 0.935 0.038 . . . . . . . . . 1 . . . . . . . . . . 26 TYR N 16933 1 21 . 1 1 27 27 THR N N 15 0.942 0.028 . . . . . . . . . 1 . . . . . . . . . . 27 THR N 16933 1 22 . 1 1 28 28 GLY N N 15 0.952 0.143 0.0000223 . . . . . . . . 2 . . . . . . . . . . 28 GLY N 16933 1 23 . 1 1 29 29 MET N N 15 0.926 0.017 3.77E-11 . . . . . . . . 2 . . . . . . . . . . 29 MET N 16933 1 24 . 1 1 30 30 LEU N N 15 0.395 1.058 0.000000173 . . . . . . . . 5 . . . . . . . . . . 30 LEU N 16933 1 25 . 1 1 31 31 GLU N N 15 0.890 0.014 5.15E-11 . . . . . . . . 2 . . . . . . . . . . 31 GLU N 16933 1 26 . 1 1 32 32 ASP N N 15 0.835 0.011 6.78E-10 . . . . . . . . 5 . . . . . . . . . . 32 ASP N 16933 1 27 . 1 1 33 33 GLY N N 15 0.933 0.009 1.1E-10 . . . . . . . . 2 . . . . . . . . . . 33 GLY N 16933 1 28 . 1 1 34 34 LYS N N 15 0.937 0.007 9.89E-11 . . . . . . . . 2 . . . . . . . . . . 34 LYS N 16933 1 29 . 1 1 35 35 LYS N N 15 0.707 0.199 6.18E-09 . . . . . . . . 5 . . . . . . . . . . 35 LYS N 16933 1 30 . 1 1 36 36 PHE N N 15 0.950 0.041 . . . . . . . . . 3 . . . . . . . . . . 36 PHE N 16933 1 31 . 1 1 37 37 ASP N N 15 0.926 0.016 . . . . . . . . . 3 . . . . . . . . . . 37 ASP N 16933 1 32 . 1 1 38 38 SER N N 15 0.856 0.012 1.84E-11 . . . . . . . . 2 . . . . . . . . . . 38 SER N 16933 1 33 . 1 1 40 40 ARG N N 15 0.913 0.661 6.48E-08 . . . . . . . . 2 . . . . . . . . . . 40 ARG N 16933 1 34 . 1 1 41 41 ASP N N 15 0.938 0.346 3.99E-09 . . . . . . . . 2 . . . . . . . . . . 41 ASP N 16933 1 35 . 1 1 42 42 ARG N N 15 1.083 0.037 . . . . . . . . . 3 . . . . . . . . . . 42 ARG N 16933 1 36 . 1 1 43 43 ASN N N 15 0.794 0.050 1.95E-09 . . . . . . . . 5 . . . . . . . . . . 43 ASN N 16933 1 37 . 1 1 44 44 LYS N N 15 0.946 0.017 9.44E-11 . . . . . . . . 4 . . . . . . . . . . 44 LYS N 16933 1 38 . 1 1 46 46 PHE N N 15 0.895 0.025 . . . . . . . . . 1 . . . . . . . . . . 46 PHE N 16933 1 39 . 1 1 47 47 LYS N N 15 0.876 0.016 2.52E-11 . . . . . . . . 2 . . . . . . . . . . 47 LYS N 16933 1 40 . 1 1 48 48 PHE N N 15 0.376 0.653 0.000000312 . . . . . . . . 5 . . . . . . . . . . 48 PHE N 16933 1 41 . 1 1 49 49 MET N N 15 0.652 0.435 0.000000125 . . . . . . . . 5 . . . . . . . . . . 49 MET N 16933 1 42 . 1 1 50 50 LEU N N 15 0.945 0.021 1.17E-10 . . . . . . . . 2 . . . . . . . . . . 50 LEU N 16933 1 43 . 1 1 51 51 GLY N N 15 0.878 0.681 0.0000506 . . . . . . . . 2 . . . . . . . . . . 51 GLY N 16933 1 44 . 1 1 52 52 LYS N N 15 0.700 0.351 1.69E-08 . . . . . . . . 5 . . . . . . . . . . 52 LYS N 16933 1 45 . 1 1 53 53 GLN N N 15 0.832 0.027 9.38E-10 . . . . . . . . 5 . . . . . . . . . . 53 GLN N 16933 1 46 . 1 1 54 54 GLU N N 15 0.927 0.038 . . . . . . . . . 3 . . . . . . . . . . 54 GLU N 16933 1 47 . 1 1 55 55 VAL N N 15 0.972 0.015 . . . . . . . . . 1 . . . . . . . . . . 55 VAL N 16933 1 48 . 1 1 56 56 ILE N N 15 0.912 0.040 . . . . . . . . . 1 . . . . . . . . . . 56 ILE N 16933 1 49 . 1 1 57 57 ARG N N 15 0.509 0.814 0.000000127 . . . . . . . . 5 . . . . . . . . . . 57 ARG N 16933 1 50 . 1 1 58 58 GLY N N 15 0.940 0.038 . . . . . . . . . 1 . . . . . . . . . . 58 GLY N 16933 1 51 . 1 1 59 59 TRP N N 15 0.986 0.009 . . . . . . . . . 1 . . . . . . . . . . 59 TRP N 16933 1 52 . 1 1 60 60 GLU N N 15 0.943 0.016 . . . . . . . . . 1 . . . . . . . . . . 60 GLU N 16933 1 53 . 1 1 61 61 GLU N N 15 0.307 0.010 1.41E-09 . . . . . . . . 5 . . . . . . . . . . 61 GLU N 16933 1 54 . 1 1 62 62 GLY N N 15 0.895 0.021 2.86E-11 . . . . . . . . 4 . . . . . . . . . . 62 GLY N 16933 1 55 . 1 1 63 63 VAL N N 15 0.975 0.012 . . . . . . . . . 1 . . . . . . . . . . 63 VAL N 16933 1 56 . 1 1 65 65 GLN N N 15 0.933 0.011 2.66E-11 . . . . . . . . 2 . . . . . . . . . . 65 GLN N 16933 1 57 . 1 1 66 66 MET N N 15 0.955 0.012 . . . . . . . . . 1 . . . . . . . . . . 66 MET N 16933 1 58 . 1 1 67 67 SER N N 15 0.978 0.014 . . . . . . . . . 1 . . . . . . . . . . 67 SER N 16933 1 59 . 1 1 68 68 VAL N N 15 0.937 0.016 . . . . . . . . . 3 . . . . . . . . . . 68 VAL N 16933 1 60 . 1 1 69 69 GLY N N 15 0.912 0.024 3.52E-11 . . . . . . . . 2 . . . . . . . . . . 69 GLY N 16933 1 61 . 1 1 70 70 GLN N N 15 1.001 0.018 . . . . . . . . . 3 . . . . . . . . . . 70 GLN N 16933 1 62 . 1 1 72 72 ALA N N 15 0.942 0.020 . . . . . . . . . 1 . . . . . . . . . . 72 ALA N 16933 1 63 . 1 1 73 73 LYS N N 15 0.910 0.017 . . . . . . . . . 3 . . . . . . . . . . 73 LYS N 16933 1 64 . 1 1 75 75 THR N N 15 0.911 0.015 . . . . . . . . . 1 . . . . . . . . . . 75 THR N 16933 1 65 . 1 1 76 76 ILE N N 15 0.901 0.020 2.62E-11 . . . . . . . . 2 . . . . . . . . . . 76 ILE N 16933 1 66 . 1 1 77 77 SER N N 15 0.941 0.346 2.82E-09 . . . . . . . . 2 . . . . . . . . . . 77 SER N 16933 1 67 . 1 1 79 79 ASP N N 15 0.981 0.012 . . . . . . . . . 1 . . . . . . . . . . 79 ASP N 16933 1 68 . 1 1 80 80 TYR N N 15 0.917 0.018 4.74E-11 . . . . . . . . 2 . . . . . . . . . . 80 TYR N 16933 1 69 . 1 1 81 81 ALA N N 15 0.939 0.011 . . . . . . . . . 1 . . . . . . . . . . 81 ALA N 16933 1 70 . 1 1 82 82 TYR N N 15 0.902 0.036 . . . . . . . . . 1 . . . . . . . . . . 82 TYR N 16933 1 71 . 1 1 83 83 GLY N N 15 0.977 0.015 . . . . . . . . . 1 . . . . . . . . . . 83 GLY N 16933 1 72 . 1 1 85 85 THR N N 15 0.908 0.013 3.35E-11 . . . . . . . . 2 . . . . . . . . . . 85 THR N 16933 1 73 . 1 1 86 86 GLY N N 15 0.956 0.018 . . . . . . . . . 1 . . . . . . . . . . 86 GLY N 16933 1 74 . 1 1 90 90 ILE N N 15 0.944 0.023 . . . . . . . . . 1 . . . . . . . . . . 90 ILE N 16933 1 75 . 1 1 91 91 ILE N N 15 0.909 0.022 . . . . . . . . . 1 . . . . . . . . . . 91 ILE N 16933 1 76 . 1 1 94 94 HIS N N 15 0.952 0.032 . . . . . . . . . 1 . . . . . . . . . . 94 HIS N 16933 1 77 . 1 1 95 95 ALA N N 15 0.853 0.033 1.98E-11 . . . . . . . . 4 . . . . . . . . . . 95 ALA N 16933 1 78 . 1 1 96 96 THR N N 15 0.889 0.015 . . . . . . . . . 1 . . . . . . . . . . 96 THR N 16933 1 79 . 1 1 98 98 VAL N N 15 0.924 0.012 . . . . . . . . . 1 . . . . . . . . . . 98 VAL N 16933 1 80 . 1 1 99 99 PHE N N 15 0.924 0.018 . . . . . . . . . 1 . . . . . . . . . . 99 PHE N 16933 1 81 . 1 1 100 100 ASP N N 15 0.916 0.021 . . . . . . . . . 1 . . . . . . . . . . 100 ASP N 16933 1 82 . 1 1 101 101 VAL N N 15 0.900 0.021 . . . . . . . . . 3 . . . . . . . . . . 101 VAL N 16933 1 83 . 1 1 102 102 GLU N N 15 0.936 0.020 . . . . . . . . . 1 . . . . . . . . . . 102 GLU N 16933 1 84 . 1 1 103 103 LEU N N 15 0.921 0.020 . . . . . . . . . 1 . . . . . . . . . . 103 LEU N 16933 1 85 . 1 1 104 104 LEU N N 15 0.957 0.027 . . . . . . . . . 1 . . . . . . . . . . 104 LEU N 16933 1 86 . 1 1 105 105 LYS N N 15 0.895 0.012 2.15E-11 . . . . . . . . 2 . . . . . . . . . . 105 LYS N 16933 1 87 . 1 1 106 106 LEU N N 15 0.921 0.009 . . . . . . . . . 1 . . . . . . . . . . 106 LEU N 16933 1 88 . 1 1 107 107 GLU N N 15 0.713 0.161 8.45E-09 . . . . . . . . 5 . . . . . . . . . . 107 GLU N 16933 1 stop_ save_