data_16933 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ligand Induced Changes in FKBP12 ps-ns Dynamics: FKBP12 in complex with rapamycin and the FRB domain from mTOR ; _BMRB_accession_number 16933 _BMRB_flat_file_name bmr16933.str _Entry_type original _Submission_date 2010-05-14 _Accession_date 2010-05-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shift assignments and backbone dynamics for FKBP12 in the ternary complex with rapamycin and the FRB domain from mTOR' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sapienza Paul J. . 2 Lee Andrew L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 94 "13C chemical shifts" 185 "15N chemical shifts" 94 "order parameters" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-01-18 update BMRB 'update entry citation' 2010-11-18 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16931 FKBP12-rapamycin stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Multi-Timescale Dynamics Study of FKBP12 Along the Rapamycin-mTOR Binding Coordinate.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21073880 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sapienza Paul J. . 2 Mauldin Randall V. . 3 Lee Andrew L. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 405 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 378 _Page_last 394 _Year 2011 _Details . loop_ _Keyword FKBP12 FRB rapamycin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FKBP12-rapamycin-FRB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FKBP12 $FKBP12 rapamycin $RAP FRB $FRB stop_ _System_molecular_weight 24962 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function immunosuppression stop_ _Database_query_date . _Details 'Complex between FKBP12 from human and rapamycin' save_ ######################## # Monomeric polymers # ######################## save_FKBP12 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FKBP12 _Molecular_mass 11819.5 _Mol_thiol_state 'all free' loop_ _Biological_function 'prolyl cis-trans isomerase; immunophilin' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; GVQVETISPGDGRTFPKRGQ TCVVHYTGMLEDGKKFDSSR DRNKPFKFMLGKQEVIRGWE EGVAQMSVGQRAKLTISPDY AYGATGHPGIIPPHATLVFD VELLKLE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 GLN 4 VAL 5 GLU 6 THR 7 ILE 8 SER 9 PRO 10 GLY 11 ASP 12 GLY 13 ARG 14 THR 15 PHE 16 PRO 17 LYS 18 ARG 19 GLY 20 GLN 21 THR 22 CYS 23 VAL 24 VAL 25 HIS 26 TYR 27 THR 28 GLY 29 MET 30 LEU 31 GLU 32 ASP 33 GLY 34 LYS 35 LYS 36 PHE 37 ASP 38 SER 39 SER 40 ARG 41 ASP 42 ARG 43 ASN 44 LYS 45 PRO 46 PHE 47 LYS 48 PHE 49 MET 50 LEU 51 GLY 52 LYS 53 GLN 54 GLU 55 VAL 56 ILE 57 ARG 58 GLY 59 TRP 60 GLU 61 GLU 62 GLY 63 VAL 64 ALA 65 GLN 66 MET 67 SER 68 VAL 69 GLY 70 GLN 71 ARG 72 ALA 73 LYS 74 LEU 75 THR 76 ILE 77 SER 78 PRO 79 ASP 80 TYR 81 ALA 82 TYR 83 GLY 84 ALA 85 THR 86 GLY 87 HIS 88 PRO 89 GLY 90 ILE 91 ILE 92 PRO 93 PRO 94 HIS 95 ALA 96 THR 97 LEU 98 VAL 99 PHE 100 ASP 101 VAL 102 GLU 103 LEU 104 LEU 105 LYS 106 LEU 107 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 11471 entity_1 100.00 107 100.00 100.00 3.09e-72 BMRB 16925 FKBP12 100.00 107 100.00 100.00 3.09e-72 BMRB 16931 FKBP12 100.00 107 100.00 100.00 3.09e-72 BMRB 19240 FKBP12 100.00 107 100.00 100.00 3.09e-72 BMRB 19241 FKBP12 100.00 107 100.00 100.00 3.09e-72 PDB 1A7X "Fkbp12-Fk1012 Complex" 100.00 107 100.00 100.00 3.09e-72 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 3.09e-72 PDB 1BKF "Fk506 Binding Protein Fkbp Mutant R42kH87V COMPLEX WITH Immunosuppressant Fk506" 100.00 107 98.13 99.07 3.33e-70 PDB 1BL4 "Fkbp Mutant F36v Complexed With Remodeled Synthetic Ligand" 100.00 107 99.07 99.07 3.05e-71 PDB 1D6O "Native Fkbp" 100.00 107 100.00 100.00 3.09e-72 PDB 1D7H "Fkbp Complexed With Dmso" 100.00 107 100.00 100.00 3.09e-72 PDB 1D7I "Fkbp Complexed With Methyl Methylsulfinylmethyl Sulfide (Dss)" 100.00 107 100.00 100.00 3.09e-72 PDB 1D7J "Fkbp Complexed With 4-Hydroxy-2-Butanone" 100.00 107 100.00 100.00 3.09e-72 PDB 1EYM "Fk506 Binding Protein Mutant, Homodimeric Complex" 100.00 107 99.07 99.07 2.32e-71 PDB 1F40 "Solution Structure Of Fkbp12 Complexed With Gpi-1046, A Neurotrophic Ligand" 100.00 107 100.00 100.00 3.09e-72 PDB 1FAP "The Structure Of The Immunophilin-Immunosuppressant Fkbp12- Rapamycin Complex Interacting With Human Frap" 99.07 107 100.00 100.00 1.44e-71 PDB 1FKB "Atomic Structure Of The Rapamycin Human Immunophilin Fkbp- 12 Complex" 99.07 107 100.00 100.00 1.44e-71 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 3.09e-72 PDB 1FKF "Atomic Structure Of Fkbp-Fk506, An Immunophilin-Immunosuppressant Complex" 100.00 107 100.00 100.00 3.09e-72 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 1.44e-71 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 1.44e-71 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 1.44e-71 PDB 1FKJ "Atomic Structure Of Fkbp12-Fk506, An Immunophilin Immunosuppressant Complex" 100.00 107 100.00 100.00 3.09e-72 PDB 1FKK "Atomic Structure Of Fkbp12, An Immunophilin Binding Protein" 100.00 107 97.20 100.00 1.77e-70 PDB 1FKL "Atomic Structure Of Fkbp12-Rapaymycin, An Immunophilin- Immunosuppressant Complex" 100.00 107 97.20 100.00 1.77e-70 PDB 1FKR "Solution Structure Of Fkbp, A Rotamase Enzyme And Receptor For Fk506 And Rapamycin" 100.00 107 100.00 100.00 3.09e-72 PDB 1FKS "Solution Structure Of Fkbp, A Rotamase Enzyme And Receptor For Fk506 And Rapamycin" 100.00 107 100.00 100.00 3.09e-72 PDB 1FKT "Solution Structure Of Fkbp, A Rotamase Enzyme And Receptor For Fk506 And Rapamycin" 100.00 107 100.00 100.00 3.09e-72 PDB 1J4H "Crystal Structure Analysis Of The Fkbp12 Complexed With 000107 Small Molecule" 100.00 107 100.00 100.00 3.09e-72 PDB 1J4I "Crystal Structure Analysis Of The Fkbp12 Complexed With 000308 Small Molecule" 100.00 107 100.00 100.00 3.09e-72 PDB 1J4R "Fk506 Binding Protein Complexed With Fkb-001" 100.00 107 100.00 100.00 3.09e-72 PDB 1NSG "The Structure Of The Immunophilin-immunosuppressant Fkbp12-rapamycin Complex Interacting With Human Frap" 100.00 107 100.00 100.00 3.09e-72 PDB 1QPF "Fk506 Binding Protein (12 Kda, Human) Complex With L-709,858" 100.00 107 100.00 100.00 3.09e-72 PDB 1QPL "Fk506 Binding Protein (12 Kda, Human) Complex With L-707,587" 100.00 107 100.00 100.00 3.09e-72 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 2.65e-71 PDB 2DG3 "Wildtype Fk506-Binding Protein Complexed With Rapamycin" 100.00 107 100.00 100.00 3.09e-72 PDB 2DG4 "Fk506-Binding Protein Mutant Wf59 Complexed With Rapamycin" 100.00 107 99.07 100.00 3.92e-71 PDB 2DG9 "Fk506-Binding Protein Mutant Wl59 Complexed With Rapamycin" 100.00 107 99.07 99.07 7.23e-71 PDB 2FAP "The Structure Of The Immunophilin-immunosuppressant Fkbp12-(c16)- Ethoxy Rapamycin Complex Interacting With Huma" 100.00 107 100.00 100.00 3.09e-72 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 3.09e-72 PDB 2PPN "Crystal Structure Of Fkbp12" 100.00 107 100.00 100.00 3.09e-72 PDB 2PPO "Crystal Structure Of E60a Mutant Of Fkbp12" 100.00 107 99.07 99.07 1.59e-71 PDB 2PPP "Crystal Structure Of E60q Mutant Of Fkbp12" 100.00 107 99.07 100.00 8.89e-72 PDB 2RSE "Nmr Structure Of Fkbp12-Mtor Frb Domain-Rapamycin Complex Structure Determined Based On Pcs" 100.00 107 100.00 100.00 3.09e-72 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 3.09e-72 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 2.12e-72 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 2.12e-72 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 3.09e-72 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 3.09e-72 PDB 4IPX "Analyzing The Visible Conformational Substates Of The Fk506 Binding Protein Fkbp12" 100.00 107 98.13 98.13 2.01e-69 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 9.39e-70 DBJ BAB22351 "unnamed protein product [Mus musculus]" 100.00 108 97.20 97.20 1.14e-69 DBJ BAB27125 "unnamed protein product [Mus musculus]" 100.00 108 97.20 97.20 1.14e-69 DBJ BAB31680 "unnamed protein product [Mus musculus]" 100.00 108 97.20 97.20 1.14e-69 DBJ BAE32804 "unnamed protein product [Mus musculus]" 100.00 108 97.20 97.20 1.14e-69 DBJ BAE40271 "unnamed protein product [Mus musculus]" 100.00 108 97.20 97.20 1.14e-69 EMBL CAA36462 "FK-506 binding protein [Homo sapiens]" 100.00 108 100.00 100.00 3.36e-72 EMBL CAA39272 "FKBP [Homo sapiens]" 100.00 108 100.00 100.00 3.36e-72 EMBL CAA42762 "FK506-binding protein [Mus musculus]" 100.00 108 97.20 97.20 1.14e-69 EMBL CAG28541 "FKBP1A [Homo sapiens]" 100.00 108 98.13 99.07 2.08e-70 EMBL CAG46965 "FKBP1A [Homo sapiens]" 100.00 108 100.00 100.00 3.36e-72 GB AAA19163 "immunophilin FKBP12 [Rattus norvegicus]" 100.00 108 97.20 97.20 1.14e-69 GB AAA31252 "binding protein [Oryctolagus cuniculus]" 100.00 108 100.00 100.00 3.36e-72 GB AAA35844 "FK506-binding protein (FKBP) [Homo sapiens]" 100.00 108 100.00 100.00 3.36e-72 GB AAA58472 "FKBP-12 protein [Homo sapiens]" 100.00 108 100.00 100.00 3.36e-72 GB AAA58476 "FK506-binding protein 12 [Homo sapiens]" 100.00 108 100.00 100.00 3.36e-72 PRF 1613455A "FK506 binding protein FKBP" 100.00 108 100.00 100.00 3.36e-72 REF NP_000792 "peptidyl-prolyl cis-trans isomerase FKBP1A isoform a [Homo sapiens]" 100.00 108 100.00 100.00 3.36e-72 REF NP_001030533 "peptidyl-prolyl cis-trans isomerase FKBP1A [Bos taurus]" 100.00 108 97.20 100.00 1.53e-70 REF NP_001033089 "peptidyl-prolyl cis-trans isomerase FKBP1A [Sus scrofa]" 100.00 108 98.13 100.00 1.08e-70 REF NP_001164597 "peptidyl-prolyl cis-trans isomerase FKBP1A [Oryctolagus cuniculus]" 100.00 108 100.00 100.00 3.36e-72 REF NP_001239119 "peptidyl-prolyl cis-trans isomerase FKBP1A [Canis lupus familiaris]" 100.00 108 99.07 100.00 1.81e-71 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 1.53e-70 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 1.14e-69 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 3.36e-72 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 3.36e-72 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 1.14e-69 TPG DAA23300 "TPA: peptidyl-prolyl cis-trans isomerase FKBP1A [Bos taurus]" 100.00 108 97.20 100.00 1.53e-70 stop_ save_ save_FRB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FRB _Molecular_mass 12227.9 _Mol_thiol_state 'all free' _Details . _Residue_count 102 _Mol_residue_sequence ; GSELIRVAILWHEMWHEGLE EASRLYFGERNVKGMFEVLE PLHAMMERGPQTLKETSFNQ AYGRDLMEAQEWCRKYMKSG NVKDLTQAWDLYYHVFRRIS KQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLU 4 LEU 5 ILE 6 ARG 7 VAL 8 ALA 9 ILE 10 LEU 11 TRP 12 HIS 13 GLU 14 MET 15 TRP 16 HIS 17 GLU 18 GLY 19 LEU 20 GLU 21 GLU 22 ALA 23 SER 24 ARG 25 LEU 26 TYR 27 PHE 28 GLY 29 GLU 30 ARG 31 ASN 32 VAL 33 LYS 34 GLY 35 MET 36 PHE 37 GLU 38 VAL 39 LEU 40 GLU 41 PRO 42 LEU 43 HIS 44 ALA 45 MET 46 MET 47 GLU 48 ARG 49 GLY 50 PRO 51 GLN 52 THR 53 LEU 54 LYS 55 GLU 56 THR 57 SER 58 PHE 59 ASN 60 GLN 61 ALA 62 TYR 63 GLY 64 ARG 65 ASP 66 LEU 67 MET 68 GLU 69 ALA 70 GLN 71 GLU 72 TRP 73 CYS 74 ARG 75 LYS 76 TYR 77 MET 78 LYS 79 SER 80 GLY 81 ASN 82 VAL 83 LYS 84 ASP 85 LEU 86 THR 87 GLN 88 ALA 89 TRP 90 ASP 91 LEU 92 TYR 93 TYR 94 HIS 95 VAL 96 PHE 97 ARG 98 ARG 99 ILE 100 SER 101 LYS 102 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 11471 entity_2 92.16 94 100.00 100.00 1.84e-63 BMRB 6760 FRB_domain_polypeptide 98.04 126 99.00 99.00 7.05e-67 PDB 1AUE "Fkbp-Rapamycin Binding Domain (Frb) Of The Fkbp-Rapamycin Associated Protein" 98.04 100 100.00 100.00 8.29e-68 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 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 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 PDB 2GAQ "Nmr Solution Structure Of The Frb Domain Of Mtor" 98.04 100 100.00 100.00 8.29e-68 PDB 2NPU "The Solution Structure Of The Rapamycin-Binding Domain Of Mtor (Frb)" 98.04 126 99.00 99.00 7.05e-67 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 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 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 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 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 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 PDB 4JSN "Structure Of Mtordeltan-mlst8 Complex" 98.04 1174 100.00 100.00 4.00e-62 PDB 4JSP "Structure Of Mtordeltan-mlst8-atpgammas-mg Complex" 98.04 1174 100.00 100.00 4.00e-62 PDB 4JSV "Mtor Kinase Structure, Mechanism And Regulation." 98.04 1174 100.00 100.00 4.00e-62 PDB 4JSX "Structure Of Mtordeltan-mlst8-torin2 Complex" 98.04 1174 100.00 100.00 4.00e-62 PDB 4JT5 "Mtordeltan-mlst8-pp242 Complex" 98.04 1174 100.00 100.00 4.00e-62 PDB 4JT6 "Structure Of Mtordeltan-mlst8-pi-103 Complex" 98.04 1174 100.00 100.00 4.00e-62 DBJ BAE06077 "FRAP1 variant protein [Homo sapiens]" 98.04 2583 100.00 100.00 4.01e-62 DBJ BAF44666 "zebrafish target of rapamycin [Danio rerio]" 98.04 2515 97.00 99.00 1.10e-60 DBJ BAG10549 "FKBP12-rapamycin complex-associated protein [synthetic construct]" 98.04 2549 100.00 100.00 3.37e-62 DBJ BAG54371 "unnamed protein product [Homo sapiens]" 98.04 754 100.00 100.00 1.06e-63 EMBL CAC15570 "rapamycin associated protein FRAP2 [Homo sapiens]" 98.04 1188 100.00 100.00 4.95e-62 EMBL CAC42395 "dJ576K7.1 (FK506 binding protein 12-rapamycin associated protein 1) [Homo sapiens]" 98.04 895 100.00 100.00 9.14e-63 EMBL CAG01719 "unnamed protein product, partial [Tetraodon nigroviridis]" 98.04 886 97.00 99.00 2.60e-61 EMBL CDQ74047 "unnamed protein product [Oncorhynchus mykiss]" 98.04 1096 97.00 99.00 2.00e-60 GB AAA20091 "rapamycin and FKBP12 target-1 protein [Rattus norvegicus]" 98.04 2549 100.00 100.00 3.41e-62 GB AAA58486 "FKBP-rapamycin associated protein [Homo sapiens]" 98.04 2549 100.00 100.00 3.57e-62 GB AAA65929 "rapamycin target [Rattus norvegicus]" 98.04 2549 100.00 100.00 3.41e-62 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 GB AAC39933 "rapamycin associated protein FRAP2 [Homo sapiens]" 98.04 2548 100.00 100.00 3.00e-62 PRF 2014422A "FKBP-rapamycin-associated protein" 98.04 2549 100.00 100.00 3.82e-62 REF NP_001070679 "serine/threonine-protein kinase mTOR [Danio rerio]" 98.04 2515 97.00 99.00 1.16e-60 REF NP_001138927 "serine/threonine-protein kinase mTOR [Ovis aries]" 98.04 2550 100.00 100.00 3.28e-62 REF NP_001272677 "mechanistic target of rapamycin (serine/threonine kinase) [Capra hircus]" 98.04 2549 100.00 100.00 3.47e-62 REF NP_004949 "serine/threonine-protein kinase mTOR [Homo sapiens]" 98.04 2549 100.00 100.00 3.57e-62 REF NP_063971 "serine/threonine-protein kinase mTOR [Rattus norvegicus]" 98.04 2549 100.00 100.00 3.41e-62 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 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 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 TPG DAA21300 "TPA: mechanistic target of rapamycin (serine/threonine kinase) [Bos taurus]" 98.04 2551 100.00 100.00 3.28e-62 stop_ save_ ############# # Ligands # ############# save_RAP _Saveframe_category ligand _Mol_type non-polymer _Name_common "RAP (RAPAMYCIN IMMUNOSUPPRESSANT DRUG)" _BMRB_code . _PDB_code RAP _Molecular_mass 914.172 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _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 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C2 C2 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C3 C3 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? C33 C33 C . 0 . ? C34 C34 C . 0 . ? C35 C35 C . 0 . ? C36 C36 C . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? C39 C39 C . 0 . ? C4 C4 C . 0 . ? C40 C40 C . 0 . ? C41 C41 C . 0 . ? C42 C42 C . 0 . ? C43 C43 C . 0 . ? C44 C44 C . 0 . ? C45 C45 C . 0 . ? C46 C46 C . 0 . ? C47 C47 C . 0 . ? C48 C48 C . 0 . ? C49 C49 C . 0 . ? C5 C5 C . 0 . ? C50 C50 C . 0 . ? C51 C51 C . 0 . ? C52 C52 C . 0 . ? C6 C6 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? H11 H11 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H14 H14 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H16 H16 H . 0 . ? H18 H18 H . 0 . ? H19 H19 H . 0 . ? H2 H2 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H241 H241 H . 0 . ? H242 H242 H . 0 . ? H25 H25 H . 0 . ? H27 H27 H . 0 . ? H28 H28 H . 0 . ? H30 H30 H . 0 . ? H31 H31 H . 0 . ? H31A H31A H . 0 . ? H32 H32 H . 0 . ? H331 H331 H . 0 . ? H332 H332 H . 0 . ? H34 H34 H . 0 . ? H35 H35 H . 0 . ? H361 H361 H . 0 . ? H362 H362 H . 0 . ? H37 H37 H . 0 . ? H381 H381 H . 0 . ? H382 H382 H . 0 . ? H39 H39 H . 0 . ? H40 H40 H . 0 . ? H41 H41 H . 0 . ? H411 H411 H . 0 . ? H412 H412 H . 0 . ? H42 H42 H . 0 . ? H421 H421 H . 0 . ? H422 H422 H . 0 . ? H431 H431 H . 0 . ? H432 H432 H . 0 . ? H433 H433 H . 0 . ? H441 H441 H . 0 . ? H442 H442 H . 0 . ? H443 H443 H . 0 . ? H451 H451 H . 0 . ? H452 H452 H . 0 . ? H453 H453 H . 0 . ? H461 H461 H . 0 . ? H462 H462 H . 0 . ? H463 H463 H . 0 . ? H471 H471 H . 0 . ? H472 H472 H . 0 . ? H473 H473 H . 0 . ? H481 H481 H . 0 . ? H482 H482 H . 0 . ? H483 H483 H . 0 . ? H491 H491 H . 0 . ? H492 H492 H . 0 . ? H493 H493 H . 0 . ? H501 H501 H . 0 . ? H502 H502 H . 0 . ? H503 H503 H . 0 . ? H51 H51 H . 0 . ? H511 H511 H . 0 . ? H512 H512 H . 0 . ? H513 H513 H . 0 . ? H52 H52 H . 0 . ? H521 H521 H . 0 . ? H522 H522 H . 0 . ? H523 H523 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? HO1 HO1 H . 0 . ? HO3 HO3 H . 0 . ? HO6 HO6 H . 0 . ? N7 N7 N . 0 . ? O1 O1 O . 0 . ? O10 O10 O . 0 . ? O11 O11 O . 0 . ? O12 O12 O . 0 . ? O13 O13 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? O7 O7 O . 0 . ? O8 O8 O . 0 . ? O9 O9 O . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 O1 ? ? DOUB C1 O2 ? ? SING C1 C2 ? ? SING O1 C34 ? ? SING C2 C3 ? ? SING C2 N7 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 H31A ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 N7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING N7 C8 ? ? DOUB C8 O3 ? ? SING C8 C9 ? ? DOUB C9 O4 ? ? SING C9 C10 ? ? SING C10 O5 ? ? SING C10 O6 ? ? SING C10 C11 ? ? SING O5 C14 ? ? SING O6 HO6 ? ? SING C11 C12 ? ? SING C11 C43 ? ? SING C11 H11 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C13 C14 ? ? SING C13 H131 ? ? SING C13 H132 ? ? SING C14 C15 ? ? SING C14 H14 ? ? SING C15 C16 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C16 O7 ? ? SING C16 C17 ? ? SING C16 H16 ? ? SING O7 C50 ? ? DOUB C17 C18 ? ? SING C17 C44 ? ? SING C18 C19 ? ? SING C18 H18 ? ? DOUB C19 C20 ? ? SING C19 H19 ? ? SING C20 C21 ? ? SING C20 H20 ? ? DOUB C21 C22 ? ? SING C21 H21 ? ? SING C22 C23 ? ? SING C22 H22 ? ? SING C23 C24 ? ? SING C23 C45 ? ? SING C23 H23 ? ? SING C24 C25 ? ? SING C24 H241 ? ? SING C24 H242 ? ? SING C25 C26 ? ? SING C25 C46 ? ? SING C25 H25 ? ? DOUB C26 O8 ? ? SING C26 C27 ? ? SING C27 O9 ? ? SING C27 C28 ? ? SING C27 H27 ? ? SING O9 C51 ? ? SING C28 O10 ? ? SING C28 C29 ? ? SING C28 H28 ? ? SING O10 HO1 ? ? DOUB C29 C30 ? ? SING C29 C47 ? ? SING C30 C31 ? ? SING C30 H30 ? ? SING C31 C32 ? ? SING C31 C48 ? ? SING C31 H31 ? ? DOUB C32 O11 ? ? SING C32 C33 ? ? SING C33 C34 ? ? SING C33 H331 ? ? SING C33 H332 ? ? SING C34 C35 ? ? SING C34 H34 ? ? SING C35 C36 ? ? SING C35 C49 ? ? SING C35 H35 ? ? SING C36 C37 ? ? SING C36 H361 ? ? SING C36 H362 ? ? SING C37 C38 ? ? SING C37 C42 ? ? SING C37 H37 ? ? SING C38 C39 ? ? SING C38 H381 ? ? SING C38 H382 ? ? SING C39 O12 ? ? SING C39 C40 ? ? SING C39 H39 ? ? SING O12 C52 ? ? SING C40 O13 ? ? SING C40 C41 ? ? SING C40 H40 ? ? SING O13 HO3 ? ? SING C41 C42 ? ? SING C41 H411 ? ? SING C41 H412 ? ? SING C42 H421 ? ? SING C42 H422 ? ? SING C43 H431 ? ? SING C43 H432 ? ? SING C43 H433 ? ? SING C44 H441 ? ? SING C44 H442 ? ? SING C44 H443 ? ? SING C45 H451 ? ? SING C45 H452 ? ? SING C45 H453 ? ? SING C46 H461 ? ? SING C46 H462 ? ? SING C46 H463 ? ? SING C47 H471 ? ? SING C47 H472 ? ? SING C47 H473 ? ? SING C48 H481 ? ? SING C48 H482 ? ? SING C48 H483 ? ? SING C49 H491 ? ? SING C49 H492 ? ? SING C49 H493 ? ? SING C50 H501 ? ? SING C50 H502 ? ? SING C50 H503 ? ? SING C51 H511 ? ? SING C51 H512 ? ? SING C51 H513 ? ? SING C52 H521 ? ? SING C52 H522 ? ? SING C52 H523 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FKBP12 Human 9606 Eukaryota Metazoa Homo sapiens $FRB Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $FKBP12 'recombinant technology' . Escherichia coli . pGEX $FRB 'recombinant technology' . Escherichia coli . pGEX stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FKBP12 1.5 mM '[U-98% 15N]' 'potassium phosphate' 25 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' $FRB 1.5 mM 'natural abundance' $RAP 1.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FKBP12 1.5 mM '[U-99% 13C; U-98% 15N]' 'potassium phosphate' 25 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' $FRB 1.5 mM 'natural abundance' $RAP 1.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_relxn2.2 _Saveframe_category software _Name relxn2.2 _Version . loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_2 save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_2 save_ save_15N_T1_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T1' _Sample_label $sample_1 save_ save_15N_T2_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T2' _Sample_label $sample_1 save_ save_{1H}-15N_NOE_5 _Saveframe_category NMR_applied_experiment _Experiment_name '{1H}-15N NOE' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '1.5 mM FKBP12, 1 molar equivalent rapamycin, 1.5 mM FRB, 25 mM KPO4, 0.02% NaN3, pH 7.0' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH pressure 1 . atm temperature 298.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 water H 1 protons ppm 4.753 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label CBCA(CO)NH HNCACB stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name FKBP12 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY CA C 45.3435 . 1 2 2 2 VAL H H 7.6635 . 1 3 2 2 VAL CA C 59.1208 . 1 4 2 2 VAL CB C 34.5166 . 1 5 2 2 VAL N N 117.5987 . 1 6 3 3 GLN H H 8.5233 . 1 7 3 3 GLN CA C 54.1748 . 1 8 3 3 GLN CB C 31.7176 . 1 9 3 3 GLN N N 127.3763 . 1 10 4 4 VAL CA C 61.9434 . 1 11 5 5 GLU H H 8.9525 . 1 12 5 5 GLU CA C 54.3342 . 1 13 5 5 GLU CB C 32.9268 . 1 14 5 5 GLU N N 128.7394 . 1 15 7 7 ILE H H 9.3640 . 1 16 7 7 ILE CA C 62.8988 . 1 17 7 7 ILE CB C 39.7496 . 1 18 7 7 ILE N N 129.9354 . 1 19 8 8 SER H H 8.2986 . 1 20 8 8 SER CA C 55.5443 . 1 21 8 8 SER CB C 64.3142 . 1 22 8 8 SER N N 114.8922 . 1 23 9 9 PRO CA C 63.5374 . 1 24 9 9 PRO CB C 32.7504 . 1 25 10 10 GLY H H 8.4826 . 1 26 10 10 GLY CA C 44.0795 . 1 27 10 10 GLY N N 107.9522 . 1 28 11 11 ASP H H 8.0568 . 1 29 11 11 ASP CA C 54.4229 . 1 30 11 11 ASP CB C 39.3169 . 1 31 11 11 ASP N N 118.8753 . 1 32 12 12 GLY H H 8.7188 . 1 33 12 12 GLY CA C 45.9825 . 1 34 12 12 GLY N N 108.3694 . 1 35 13 13 ARG H H 8.5392 . 1 36 13 13 ARG CA C 56.6892 . 1 37 13 13 ARG CB C 34.3801 . 1 38 13 13 ARG N N 117.7481 . 1 39 14 14 THR H H 10.2492 . 1 40 14 14 THR CA C 61.9229 . 1 41 14 14 THR CB C 66.2389 . 1 42 14 14 THR N N 125.4917 . 1 43 15 15 PHE H H 8.1363 . 1 44 15 15 PHE CA C 54.4976 . 1 45 15 15 PHE CB C 39.7991 . 1 46 15 15 PHE N N 125.0618 . 1 47 16 16 PRO CA C 62.8246 . 1 48 16 16 PRO CB C 33.3059 . 1 49 17 17 LYS H H 8.5373 . 1 50 17 17 LYS CA C 53.4702 . 1 51 17 17 LYS CB C 34.9479 . 1 52 17 17 LYS N N 121.5555 . 1 53 18 18 ARG H H 8.4199 . 1 54 18 18 ARG CA C 58.5495 . 1 55 18 18 ARG CB C 29.7032 . 1 56 18 18 ARG N N 120.2824 . 1 57 19 19 GLY H H 8.9412 . 1 58 19 19 GLY CA C 44.9184 . 1 59 19 19 GLY N N 113.3247 . 1 60 20 20 GLN H H 8.0713 . 1 61 20 20 GLN CA C 56.3454 . 1 62 20 20 GLN CB C 30.8435 . 1 63 20 20 GLN N N 119.0948 . 1 64 21 21 THR H H 8.6378 . 1 65 21 21 THR CA C 62.8188 . 1 66 21 21 THR CB C 68.8564 . 1 67 21 21 THR N N 119.8224 . 1 68 22 22 CYS H H 8.7896 . 1 69 22 22 CYS CA C 58.1410 . 1 70 22 22 CYS CB C 29.4180 . 1 71 22 22 CYS N N 126.0608 . 1 72 23 23 VAL H H 8.0938 . 1 73 23 23 VAL CA C 61.5042 . 1 74 23 23 VAL CB C 31.5688 . 1 75 23 23 VAL N N 123.5024 . 1 76 24 24 VAL H H 9.7633 . 1 77 24 24 VAL CA C 58.1745 . 1 78 24 24 VAL CB C 36.1645 . 1 79 24 24 VAL N N 119.0728 . 1 80 25 25 HIS H H 8.5343 . 1 81 25 25 HIS CA C 56.2707 . 1 82 25 25 HIS CB C 35.8200 . 1 83 25 25 HIS N N 118.1420 . 1 84 26 26 TYR H H 10.0287 . 1 85 26 26 TYR N N 118.6733 . 1 86 27 27 THR H H 8.9379 . 1 87 27 27 THR CA C 62.8236 . 1 88 27 27 THR CB C 72.1271 . 1 89 27 27 THR N N 116.9487 . 1 90 28 28 GLY H H 9.3163 . 1 91 28 28 GLY CA C 45.4650 . 1 92 28 28 GLY N N 115.0525 . 1 93 29 29 MET H H 9.0375 . 1 94 29 29 MET CA C 54.2272 . 1 95 29 29 MET CB C 37.6511 . 1 96 29 29 MET N N 125.1767 . 1 97 30 30 LEU H H 8.4176 . 1 98 30 30 LEU CA C 54.2268 . 1 99 30 30 LEU CB C 41.6676 . 1 100 30 30 LEU N N 119.6354 . 1 101 31 31 GLU H H 9.0119 . 1 102 31 31 GLU CA C 59.6451 . 1 103 31 31 GLU CB C 29.8928 . 1 104 31 31 GLU N N 120.8810 . 1 105 32 32 ASP H H 7.8699 . 1 106 32 32 ASP CA C 53.6801 . 1 107 32 32 ASP CB C 40.0300 . 1 108 32 32 ASP N N 115.6075 . 1 109 33 33 GLY H H 8.2353 . 1 110 33 33 GLY CA C 44.8694 . 1 111 33 33 GLY N N 108.6046 . 1 112 34 34 LYS H H 7.8842 . 1 113 34 34 LYS CA C 57.2661 . 1 114 34 34 LYS CB C 32.6393 . 1 115 34 34 LYS N N 121.7802 . 1 116 35 35 LYS H H 8.5883 . 1 117 35 35 LYS CA C 56.7541 . 1 118 35 35 LYS CB C 32.9569 . 1 119 35 35 LYS N N 127.8565 . 1 120 36 36 PHE H H 8.3719 . 1 121 36 36 PHE CA C 56.1128 . 1 122 36 36 PHE CB C 40.9368 . 1 123 36 36 PHE N N 120.7962 . 1 124 37 37 ASP H H 7.0423 . 1 125 37 37 ASP CA C 54.6475 . 1 126 37 37 ASP CB C 43.2124 . 1 127 37 37 ASP N N 118.8693 . 1 128 38 38 SER H H 8.4156 . 1 129 38 38 SER CA C 56.9382 . 1 130 38 38 SER N N 118.6171 . 1 131 39 39 SER CA C 62.2133 . 1 132 40 40 ARG H H 7.6438 . 1 133 40 40 ARG CA C 58.7664 . 1 134 40 40 ARG CB C 29.0399 . 1 135 40 40 ARG N N 123.3990 . 1 136 41 41 ASP H H 7.1626 . 1 137 41 41 ASP CA C 56.5303 . 1 138 41 41 ASP CB C 40.2737 . 1 139 41 41 ASP N N 118.6582 . 1 140 42 42 ARG H H 6.9426 . 1 141 42 42 ARG CA C 56.0492 . 1 142 42 42 ARG CB C 31.4365 . 1 143 42 42 ARG N N 115.1240 . 1 144 43 43 ASN H H 7.8183 . 1 145 43 43 ASN CA C 53.7980 . 1 146 43 43 ASN CB C 37.6364 . 1 147 43 43 ASN N N 115.5354 . 1 148 44 44 LYS H H 7.4009 . 1 149 44 44 LYS CA C 53.6120 . 1 150 44 44 LYS CB C 35.0577 . 1 151 44 44 LYS N N 115.6074 . 1 152 45 45 PRO CA C 63.1659 . 1 153 45 45 PRO CB C 32.7285 . 1 154 46 46 PHE H H 9.2553 . 1 155 46 46 PHE CA C 57.0158 . 1 156 46 46 PHE CB C 42.1304 . 1 157 46 46 PHE N N 124.3304 . 1 158 47 47 LYS H H 7.4585 . 1 159 47 47 LYS CA C 54.2767 . 1 160 47 47 LYS CB C 35.7847 . 1 161 47 47 LYS N N 124.6130 . 1 162 48 48 PHE H H 8.0373 . 1 163 48 48 PHE CA C 55.6859 . 1 164 48 48 PHE CB C 40.7484 . 1 165 48 48 PHE N N 117.0918 . 1 166 49 49 MET H H 9.1992 . 1 167 49 49 MET CA C 54.4284 . 1 168 49 49 MET CB C 34.2154 . 1 169 49 49 MET N N 123.1067 . 1 170 50 50 LEU H H 8.2176 . 1 171 50 50 LEU CA C 56.4181 . 1 172 50 50 LEU CB C 42.8110 . 1 173 50 50 LEU N N 129.5086 . 1 174 51 51 GLY H H 10.4666 . 1 175 51 51 GLY CA C 46.1133 . 1 176 51 51 GLY N N 117.8635 . 1 177 52 52 LYS H H 8.1832 . 1 178 52 52 LYS CA C 54.4554 . 1 179 52 52 LYS CB C 33.2719 . 1 180 52 52 LYS N N 120.1722 . 1 181 53 53 GLN H H 8.9365 . 1 182 53 53 GLN CA C 57.3118 . 1 183 53 53 GLN CB C 26.1500 . 1 184 53 53 GLN N N 116.2316 . 1 185 54 54 GLU H H 9.6742 . 1 186 54 54 GLU CA C 57.6651 . 1 187 54 54 GLU CB C 31.1784 . 1 188 54 54 GLU N N 119.4756 . 1 189 55 55 VAL H H 6.5793 . 1 190 55 55 VAL CA C 56.6668 . 1 191 55 55 VAL CB C 36.0307 . 1 192 55 55 VAL N N 132.5391 . 1 193 56 56 ILE H H 6.9993 . 1 194 56 56 ILE CA C 61.7900 . 1 195 56 56 ILE CB C 38.3340 . 1 196 56 56 ILE N N 108.6337 . 1 197 57 57 ARG H H 8.6966 . 1 198 57 57 ARG CA C 59.9633 . 1 199 57 57 ARG CB C 30.4510 . 1 200 57 57 ARG N N 125.6573 . 1 201 58 58 GLY H H 9.6520 . 1 202 58 58 GLY CA C 47.6876 . 1 203 58 58 GLY N N 101.4200 . 1 204 59 59 TRP H H 7.7071 . 1 205 59 59 TRP HE1 H 5.1154 . 1 206 59 59 TRP CA C 61.9928 . 1 207 59 59 TRP CB C 28.3428 . 1 208 59 59 TRP N N 119.6422 . 1 209 59 59 TRP NE1 N 119.9102 . 1 210 60 60 GLU H H 7.6532 . 1 211 60 60 GLU CA C 59.8882 . 1 212 60 60 GLU CB C 30.0137 . 1 213 60 60 GLU N N 119.3076 . 1 214 61 61 GLU H H 8.2609 . 1 215 61 61 GLU CA C 57.9920 . 1 216 61 61 GLU CB C 30.1573 . 1 217 61 61 GLU N N 112.3611 . 1 218 62 62 GLY H H 7.7346 . 1 219 62 62 GLY CA C 46.9631 . 1 220 62 62 GLY N N 108.0129 . 1 221 63 63 VAL H H 8.9130 . 1 222 63 63 VAL CA C 65.6720 . 1 223 63 63 VAL CB C 30.5535 . 1 224 63 63 VAL N N 120.9383 . 1 225 64 64 ALA H H 6.4713 . 1 226 64 64 ALA CA C 54.4636 . 1 227 64 64 ALA CB C 18.9420 . 1 228 64 64 ALA N N 115.4786 . 1 229 65 65 GLN H H 7.0349 . 1 230 65 65 GLN CA C 55.5989 . 1 231 65 65 GLN CB C 30.0817 . 1 232 65 65 GLN N N 111.9646 . 1 233 66 66 MET H H 7.8705 . 1 234 66 66 MET CA C 55.2498 . 1 235 66 66 MET CB C 35.3540 . 1 236 66 66 MET N N 122.3094 . 1 237 67 67 SER H H 8.1743 . 1 238 67 67 SER CA C 54.4544 . 1 239 67 67 SER CB C 65.8848 . 1 240 67 67 SER N N 107.8651 . 1 241 68 68 VAL H H 7.7138 . 1 242 68 68 VAL CA C 67.0483 . 1 243 68 68 VAL CB C 31.5165 . 1 244 68 68 VAL N N 119.3812 . 1 245 69 69 GLY H H 8.8703 . 1 246 69 69 GLY CA C 44.4931 . 1 247 69 69 GLY N N 117.0902 . 1 248 70 70 GLN H H 8.6359 . 1 249 70 70 GLN CA C 55.7006 . 1 250 70 70 GLN CB C 30.5755 . 1 251 70 70 GLN N N 123.2795 . 1 252 71 71 ARG H H 8.8489 . 1 253 71 71 ARG CA C 53.8646 . 1 254 71 71 ARG CB C 33.7651 . 1 255 71 71 ARG N N 124.8863 . 1 256 72 72 ALA H H 9.9632 . 1 257 72 72 ALA CA C 50.9934 . 1 258 72 72 ALA CB C 23.5044 . 1 259 72 72 ALA N N 131.3136 . 1 260 73 73 LYS H H 9.2213 . 1 261 73 73 LYS CA C 54.7572 . 1 262 73 73 LYS CB C 34.4306 . 1 263 73 73 LYS N N 120.6748 . 1 264 74 74 LEU H H 9.9672 . 1 265 74 74 LEU CA C 53.5382 . 1 266 74 74 LEU CB C 43.5382 . 1 267 74 74 LEU N N 130.4616 . 1 268 75 75 THR H H 8.8609 . 1 269 75 75 THR CA C 63.2267 . 1 270 75 75 THR CB C 68.6256 . 1 271 75 75 THR N N 122.0194 . 1 272 76 76 ILE H H 9.9596 . 1 273 76 76 ILE CA C 60.9707 . 1 274 76 76 ILE CB C 41.3744 . 1 275 76 76 ILE N N 129.7216 . 1 276 77 77 SER H H 8.6898 . 1 277 77 77 SER CA C 57.6984 . 1 278 77 77 SER CB C 62.4762 . 1 279 77 77 SER N N 123.5572 . 1 280 78 78 PRO CA C 65.6077 . 1 281 78 78 PRO CB C 30.8376 . 1 282 79 79 ASP H H 8.7916 . 1 283 79 79 ASP CA C 56.2846 . 1 284 79 79 ASP CB C 39.4876 . 1 285 79 79 ASP N N 116.0839 . 1 286 80 80 TYR H H 8.1492 . 1 287 80 80 TYR CA C 57.3014 . 1 288 80 80 TYR CB C 39.0103 . 1 289 80 80 TYR N N 122.0495 . 1 290 81 81 ALA H H 7.8248 . 1 291 81 81 ALA CA C 51.9487 . 1 292 81 81 ALA CB C 19.2194 . 1 293 81 81 ALA N N 125.5294 . 1 294 82 82 TYR H H 9.1839 . 1 295 82 82 TYR CA C 58.8576 . 1 296 82 82 TYR CB C 37.9201 . 1 297 82 82 TYR N N 121.8474 . 1 298 83 83 GLY H H 8.6423 . 1 299 83 83 GLY CA C 46.7558 . 1 300 83 83 GLY N N 108.2617 . 1 301 84 84 ALA CA C 53.5100 . 1 302 85 85 THR H H 7.8972 . 1 303 85 85 THR CA C 63.6808 . 1 304 85 85 THR CB C 69.4550 . 1 305 85 85 THR N N 107.9666 . 1 306 86 86 GLY H H 7.4279 . 1 307 86 86 GLY CA C 45.1864 . 1 308 86 86 GLY N N 107.2362 . 1 309 90 90 ILE H H 8.1200 . 1 310 90 90 ILE CA C 63.6210 . 1 311 90 90 ILE CB C 42.2638 . 1 312 90 90 ILE N N 117.2935 . 1 313 91 91 ILE H H 8.2680 . 1 314 91 91 ILE CA C 55.1905 . 1 315 91 91 ILE CB C 39.0347 . 1 316 91 91 ILE N N 118.7756 . 1 317 93 93 PRO CA C 63.7114 . 1 318 94 94 HIS H H 7.9462 . 1 319 94 94 HIS CA C 57.1068 . 1 320 94 94 HIS CB C 28.0530 . 1 321 94 94 HIS N N 116.1364 . 1 322 95 95 ALA H H 7.6983 . 1 323 95 95 ALA CA C 52.7616 . 1 324 95 95 ALA CB C 20.6477 . 1 325 95 95 ALA N N 122.1010 . 1 326 96 96 THR H H 8.4756 . 1 327 96 96 THR CA C 63.6774 . 1 328 96 96 THR CB C 69.4727 . 1 329 96 96 THR N N 123.2256 . 1 330 97 97 LEU H H 8.8393 . 1 331 97 97 LEU CA C 52.9188 . 1 332 97 97 LEU CB C 46.2853 . 1 333 97 97 LEU N N 124.8262 . 1 334 98 98 VAL H H 8.7946 . 1 335 98 98 VAL CA C 60.7049 . 1 336 98 98 VAL CB C 34.1826 . 1 337 98 98 VAL N N 121.6337 . 1 338 99 99 PHE H H 9.6696 . 1 339 99 99 PHE CA C 55.0173 . 1 340 99 99 PHE CB C 43.3533 . 1 341 99 99 PHE N N 122.5036 . 1 342 100 100 ASP H H 8.9603 . 1 343 100 100 ASP CA C 52.8291 . 1 344 100 100 ASP CB C 42.7668 . 1 345 100 100 ASP N N 125.3000 . 1 346 101 101 VAL H H 9.5352 . 1 347 101 101 VAL CA C 61.2859 . 1 348 101 101 VAL CB C 35.3195 . 1 349 101 101 VAL N N 126.7222 . 1 350 102 102 GLU H H 9.1822 . 1 351 102 102 GLU CA C 53.9508 . 1 352 102 102 GLU CB C 33.8282 . 1 353 102 102 GLU N N 128.3014 . 1 354 103 103 LEU H H 8.6608 . 1 355 103 103 LEU CA C 54.3205 . 1 356 103 103 LEU CB C 41.3841 . 1 357 103 103 LEU N N 128.5764 . 1 358 104 104 LEU H H 9.1136 . 1 359 104 104 LEU CA C 57.3368 . 1 360 104 104 LEU CB C 43.0424 . 1 361 104 104 LEU N N 128.9964 . 1 362 105 105 LYS H H 7.7262 . 1 363 105 105 LYS CA C 55.5129 . 1 364 105 105 LYS CB C 35.1898 . 1 365 105 105 LYS N N 112.2809 . 1 366 106 106 LEU H H 8.2415 . 1 367 106 106 LEU CA C 50.1295 . 1 368 106 106 LEU CB C 44.1137 . 1 369 106 106 LEU N N 120.4142 . 1 370 107 107 GLU H H 9.0030 . 1 371 107 107 GLU CA C 56.6300 . 1 372 107 107 GLU CB C 32.6265 . 1 373 107 107 GLU N N 127.0117 . 1 stop_ save_ save_Backbone_NH_Order_Parameters _Saveframe_category S2_parameters _Details . loop_ _Software_label $relxn2.2 stop_ loop_ _Sample_label $sample_1 $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name FKBP12 _Tau_e_value_units s _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 2 VAL N 5 0.722 0.132 4.71E-09 . . . . . . . . . . . 3 GLN N 2 0.929 0.016 3.79E-11 . . . . . . . . . . . 7 ILE N 5 0.795 0.166 0.000000012 . . . . . . . . . . . 8 SER N 2 0.908 0.016 3.34E-11 . . . . . . . . . . . 10 GLY N 3 0.876 0.019 . . . . . . . . . . . . 11 ASP N 2 0.945 0.011 3.01E-11 . . . . . . . . . . . 12 GLY N 1 0.983 0.012 . . . . . . . . . . . . 13 ARG N 2 0.971 0.013 2.61E-10 . . . . . . . . . . . 14 THR N 1 0.898 0.026 . . . . . . . . . . . . 15 PHE N 2 0.869 0.009 1.48E-11 . . . . . . . . . . . 17 LYS N 2 0.886 0.012 3.24E-11 . . . . . . . . . . . 18 ARG N 5 0.747 0.182 1.28E-08 . . . . . . . . . . . 19 GLY N 5 0.618 0.551 3.64E-08 . . . . . . . . . . . 20 GLN N 2 0.963 0.009 7.22E-11 . . . . . . . . . . . 21 THR N 5 0.700 0.253 1.55E-08 . . . . . . . . . . . 22 CYS N 1 0.900 0.018 . . . . . . . . . . . . 23 VAL N 3 0.900 0.017 . . . . . . . . . . . . 24 VAL N 3 0.934 0.024 . . . . . . . . . . . . 25 HIS N 1 0.960 0.020 . . . . . . . . . . . . 26 TYR N 1 0.935 0.038 . . . . . . . . . . . . 27 THR N 1 0.942 0.028 . . . . . . . . . . . . 28 GLY N 2 0.952 0.143 0.0000223 . . . . . . . . . . . 29 MET N 2 0.926 0.017 3.77E-11 . . . . . . . . . . . 30 LEU N 5 0.395 1.058 0.000000173 . . . . . . . . . . . 31 GLU N 2 0.890 0.014 5.15E-11 . . . . . . . . . . . 32 ASP N 5 0.835 0.011 6.78E-10 . . . . . . . . . . . 33 GLY N 2 0.933 0.009 1.1E-10 . . . . . . . . . . . 34 LYS N 2 0.937 0.007 9.89E-11 . . . . . . . . . . . 35 LYS N 5 0.707 0.199 6.18E-09 . . . . . . . . . . . 36 PHE N 3 0.950 0.041 . . . . . . . . . . . . 37 ASP N 3 0.926 0.016 . . . . . . . . . . . . 38 SER N 2 0.856 0.012 1.84E-11 . . . . . . . . . . . 40 ARG N 2 0.913 0.661 6.48E-08 . . . . . . . . . . . 41 ASP N 2 0.938 0.346 3.99E-09 . . . . . . . . . . . 42 ARG N 3 1.083 0.037 . . . . . . . . . . . . 43 ASN N 5 0.794 0.050 1.95E-09 . . . . . . . . . . . 44 LYS N 4 0.946 0.017 9.44E-11 . . . . . . . . . . . 46 PHE N 1 0.895 0.025 . . . . . . . . . . . . 47 LYS N 2 0.876 0.016 2.52E-11 . . . . . . . . . . . 48 PHE N 5 0.376 0.653 0.000000312 . . . . . . . . . . . 49 MET N 5 0.652 0.435 0.000000125 . . . . . . . . . . . 50 LEU N 2 0.945 0.021 1.17E-10 . . . . . . . . . . . 51 GLY N 2 0.878 0.681 0.0000506 . . . . . . . . . . . 52 LYS N 5 0.700 0.351 1.69E-08 . . . . . . . . . . . 53 GLN N 5 0.832 0.027 9.38E-10 . . . . . . . . . . . 54 GLU N 3 0.927 0.038 . . . . . . . . . . . . 55 VAL N 1 0.972 0.015 . . . . . . . . . . . . 56 ILE N 1 0.912 0.040 . . . . . . . . . . . . 57 ARG N 5 0.509 0.814 0.000000127 . . . . . . . . . . . 58 GLY N 1 0.940 0.038 . . . . . . . . . . . . 59 TRP N 1 0.986 0.009 . . . . . . . . . . . . 60 GLU N 1 0.943 0.016 . . . . . . . . . . . . 61 GLU N 5 0.307 0.010 1.41E-09 . . . . . . . . . . . 62 GLY N 4 0.895 0.021 2.86E-11 . . . . . . . . . . . 63 VAL N 1 0.975 0.012 . . . . . . . . . . . . 65 GLN N 2 0.933 0.011 2.66E-11 . . . . . . . . . . . 66 MET N 1 0.955 0.012 . . . . . . . . . . . . 67 SER N 1 0.978 0.014 . . . . . . . . . . . . 68 VAL N 3 0.937 0.016 . . . . . . . . . . . . 69 GLY N 2 0.912 0.024 3.52E-11 . . . . . . . . . . . 70 GLN N 3 1.001 0.018 . . . . . . . . . . . . 72 ALA N 1 0.942 0.020 . . . . . . . . . . . . 73 LYS N 3 0.910 0.017 . . . . . . . . . . . . 75 THR N 1 0.911 0.015 . . . . . . . . . . . . 76 ILE N 2 0.901 0.020 2.62E-11 . . . . . . . . . . . 77 SER N 2 0.941 0.346 2.82E-09 . . . . . . . . . . . 79 ASP N 1 0.981 0.012 . . . . . . . . . . . . 80 TYR N 2 0.917 0.018 4.74E-11 . . . . . . . . . . . 81 ALA N 1 0.939 0.011 . . . . . . . . . . . . 82 TYR N 1 0.902 0.036 . . . . . . . . . . . . 83 GLY N 1 0.977 0.015 . . . . . . . . . . . . 85 THR N 2 0.908 0.013 3.35E-11 . . . . . . . . . . . 86 GLY N 1 0.956 0.018 . . . . . . . . . . . . 90 ILE N 1 0.944 0.023 . . . . . . . . . . . . 91 ILE N 1 0.909 0.022 . . . . . . . . . . . . 94 HIS N 1 0.952 0.032 . . . . . . . . . . . . 95 ALA N 4 0.853 0.033 1.98E-11 . . . . . . . . . . . 96 THR N 1 0.889 0.015 . . . . . . . . . . . . 98 VAL N 1 0.924 0.012 . . . . . . . . . . . . 99 PHE N 1 0.924 0.018 . . . . . . . . . . . . 100 ASP N 1 0.916 0.021 . . . . . . . . . . . . 101 VAL N 3 0.900 0.021 . . . . . . . . . . . . 102 GLU N 1 0.936 0.020 . . . . . . . . . . . . 103 LEU N 1 0.921 0.020 . . . . . . . . . . . . 104 LEU N 1 0.957 0.027 . . . . . . . . . . . . 105 LYS N 2 0.895 0.012 2.15E-11 . . . . . . . . . . . 106 LEU N 1 0.921 0.009 . . . . . . . . . . . . 107 GLU N 5 0.713 0.161 8.45E-09 . . . . . . . . . . . stop_ _Tau_s_value_units s save_