data_16931 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ligand Induced Changes in FKBP12 ps-ns Dynamics: The Rapamycin-Bound Enzyme ; _BMRB_accession_number 16931 _BMRB_flat_file_name bmr16931.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, backbone, aromatic, and methyl relaxation data for the FKBP12-rapamycin complex' 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 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 159 "13C chemical shifts" 253 "15N chemical shifts" 99 "order parameters" 134 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-20 update author 'add backbone order parameters' 2011-01-18 update BMRB 'update entry citation' 2010-11-18 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16933 FKBP12-rapamycin-FRB 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 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FKBP12-rapamycin _Enzyme_commission_number 5.2.1.8 loop_ _Mol_system_component_name _Mol_label FKBP12 $FKBP12 rapamycin $entity_RAP stop_ _System_molecular_weight 11819.5 _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 16933 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_ ############# # Ligands # ############# save_RAP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'RAPAMYCIN IMMUNOSUPPRESSANT DRUG' _BMRB_code RAP _PDB_code RAP _Molecular_mass 914.172 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N7 N7 N . 0 . ? C8 C8 C . 0 . ? O3 O3 O . 0 . ? C9 C9 C . 0 . ? O4 O4 O . 0 . ? C10 C10 C . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 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 . ? O7 O7 O . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 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 . ? O8 O8 O . 0 . ? C27 C27 C . 0 . ? O9 O9 O . 0 . ? C28 C28 C . 0 . ? O10 O10 O . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? O11 O11 O . 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 . ? O12 O12 O . 0 . ? C40 C40 C . 0 . ? O13 O13 O . 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 . ? C50 C50 C . 0 . ? C51 C51 C . 0 . ? C52 C52 C . 0 . ? H2 H2 H . 0 . ? H31A H31A H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? HO6 HO6 H . 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 . ? 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 . ? HO1 HO1 H . 0 . ? H30 H30 H . 0 . ? H31 H31 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 . ? HO3 HO3 H . 0 . ? H411 H411 H . 0 . ? H412 H412 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 . ? H511 H511 H . 0 . ? H512 H512 H . 0 . ? H513 H513 H . 0 . ? H521 H521 H . 0 . ? H522 H522 H . 0 . ? H523 H523 H . 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 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 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' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' $entity_RAP 1.5 mM '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' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' $entity_RAP 1.5 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FKBP12 1.5 mM '[U-10% 13C; U-98% 15N]' 'potassium phosphate' 25 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' $entity_RAP 1.5 mM 'natural abundance' stop_ save_ save_sample_4 _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; U-50% 2H]' 'potassium phosphate' 25 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' $entity_RAP 1.5 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FKBP12 1.5 mM '[U-99% [1]-13C; U-98% 15N;]' 'potassium phosphate' 25 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' $entity_RAP 1.5 mM '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_ ############################# # 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_HCCH3-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH3-TOCSY _Sample_label $sample_2 save_ save_2D_HMBC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HMBC' _Sample_label $sample_2 save_ save_3D_LRCC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D LRCC' _Sample_label $sample_2 save_ save_(HB)CB(CGCD)HD_6 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label $sample_2 save_ save_(HB)CB(CGCDCE)HE_7 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label $sample_2 save_ save_15N_T1_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T1' _Sample_label $sample_1 save_ save_15N_T2_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T2' _Sample_label $sample_1 save_ save_{1H}-15N_NOE_10 _Saveframe_category NMR_applied_experiment _Experiment_name '{1H}-15N NOE' _Sample_label $sample_1 save_ save_2H_T1_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2H T1' _Sample_label $sample_4 save_ save_2H_T2_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2H T2' _Sample_label $sample_4 save_ save_ARO_13C_T1_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'ARO 13C T1' _Sample_label $sample_5 save_ save_ARO_13C_T2_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'ARO 13C T2' _Sample_label $sample_5 save_ save_ARO_{1H}-13C_NOE_15 _Saveframe_category NMR_applied_experiment _Experiment_name 'ARO {1H}-13C NOE' _Sample_label $sample_5 save_ save_2H_T1 _Saveframe_category NMR_applied_experiment _Experiment_name 2H_T1 _BMRB_pulse_sequence_accession_number . _Details 'Relaxation of Dz magnetization was measured based on the methods described in Millet et al. JACS (2002) 124:6439' save_ save_2H_T2 _Saveframe_category NMR_applied_experiment _Experiment_name 2H_T2 _BMRB_pulse_sequence_accession_number . _Details 'Methyl 2H magnetization was measured based on the methods described in Millet et al. JACS (2002) 124:6439' save_ save_ARO_13C_T1 _Saveframe_category NMR_applied_experiment _Experiment_name ARO_13C_T1 _BMRB_pulse_sequence_accession_number . _Details 'Aromatic 13C relaxation parameters were measured using slight modifications to the canonical 15N T1, T2, and NOE experiments described in Farrow et al. Biochemistry (1994) 33:5984' save_ save_ARO_13C_T2 _Saveframe_category NMR_applied_experiment _Experiment_name ARO_13C_T2 _BMRB_pulse_sequence_accession_number . _Details 'Aromatic 13C relaxation parameters were measured using slight modifications to the canonical 15N T1, T2, and NOE experiments described in Farrow et al. Biochemistry (1994) 33:5984' save_ save_ARO_{1H}-13C_NOE _Saveframe_category NMR_applied_experiment _Experiment_name ARO_{1H}-13C_NOE _BMRB_pulse_sequence_accession_number . _Details 'Aromatic 13C relaxation parameters were measured using slight modifications to the canonical 15N T1, T2, and NOE experiments described in Farrow et al. Biochemistry (1994) 33:5984' save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '1.5 mM FKBP12, 1 molar equivalent rapamycin, 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 HCCH3-TOCSY '2D HMBC' '3D LRCC' (HB)CB(CGCD)HD (HB)CB(CGCDCE)HE 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 45.4905 . 1 2 1 1 GLY N N 112.1177 . 1 3 2 2 VAL H H 7.6439 . 1 4 2 2 VAL HG1 H 0.8840 . 2 5 2 2 VAL HG2 H 0.7870 . 2 6 2 2 VAL CA C 59.3122 . 1 7 2 2 VAL CB C 34.6908 . 1 8 2 2 VAL CG1 C 18.7450 . 2 9 2 2 VAL CG2 C 22.3580 . 2 10 2 2 VAL N N 117.6606 . 1 11 3 3 GLN H H 8.5389 . 1 12 3 3 GLN CA C 54.1963 . 1 13 3 3 GLN CB C 31.7700 . 1 14 3 3 GLN N N 127.2610 . 1 15 4 4 VAL H H 8.8322 . 1 16 4 4 VAL HG1 H 0.6160 . 2 17 4 4 VAL HG2 H 0.7660 . 2 18 4 4 VAL CA C 61.9623 . 1 19 4 4 VAL CB C 33.1924 . 1 20 4 4 VAL CG1 C 20.6510 . 2 21 4 4 VAL CG2 C 21.0840 . 2 22 4 4 VAL N N 125.4610 . 1 23 5 5 GLU H H 8.9862 . 1 24 5 5 GLU CA C 54.4165 . 1 25 5 5 GLU CB C 33.0576 . 1 26 5 5 GLU N N 128.8248 . 1 27 6 6 THR CA C 66.6520 . 1 28 6 6 THR CB C 68.7338 . 1 29 7 7 ILE H H 9.3728 . 1 30 7 7 ILE HD1 H 0.7210 . 1 31 7 7 ILE HG2 H 0.8700 . 1 32 7 7 ILE CA C 63.1605 . 1 33 7 7 ILE CB C 39.6864 . 1 34 7 7 ILE CD1 C 13.4580 . 1 35 7 7 ILE CG2 C 16.6200 . 1 36 7 7 ILE N N 129.7454 . 1 37 8 8 SER H H 8.3035 . 1 38 8 8 SER CA C 55.5625 . 1 39 8 8 SER CB C 64.3919 . 1 40 8 8 SER N N 114.8150 . 1 41 9 9 PRO CA C 63.6186 . 1 42 9 9 PRO CB C 32.9958 . 1 43 9 9 PRO N N 107.8620 . 1 44 10 10 GLY H H 8.4880 . 1 45 10 10 GLY CA C 44.1971 . 1 46 10 10 GLY N N 107.8900 . 1 47 11 11 ASP H H 8.0537 . 1 48 11 11 ASP CA C 54.6188 . 1 49 11 11 ASP CB C 39.4703 . 1 50 11 11 ASP N N 118.8428 . 1 51 12 12 GLY H H 8.7176 . 1 52 12 12 GLY CA C 46.0820 . 1 53 12 12 GLY N N 108.3030 . 1 54 13 13 ARG H H 8.5431 . 1 55 13 13 ARG CA C 56.8074 . 1 56 13 13 ARG CB C 34.4775 . 1 57 13 13 ARG N N 117.6769 . 1 58 14 14 THR H H 10.2431 . 1 59 14 14 THR HG2 H 1.0820 . 1 60 14 14 THR CA C 61.9738 . 1 61 14 14 THR CB C 66.3289 . 1 62 14 14 THR CG2 C 22.3650 . 1 63 14 14 THR N N 125.4398 . 1 64 15 15 PHE H H 8.1324 . 1 65 15 15 PHE HD1 H 7.0484 . 3 66 15 15 PHE CA C 54.5639 . 1 67 15 15 PHE CB C 39.8489 . 1 68 15 15 PHE CD1 C 132.7917 . 3 69 15 15 PHE N N 124.9421 . 1 70 16 16 PRO CA C 62.8672 . 1 71 16 16 PRO CB C 33.4857 . 1 72 17 17 LYS H H 8.5386 . 1 73 17 17 LYS CA C 53.5629 . 1 74 17 17 LYS CB C 34.8921 . 1 75 17 17 LYS N N 121.5244 . 1 76 18 18 ARG H H 8.4560 . 1 77 18 18 ARG CA C 58.6852 . 1 78 18 18 ARG CB C 29.7341 . 1 79 18 18 ARG N N 120.3574 . 1 80 19 19 GLY H H 8.9278 . 1 81 19 19 GLY CA C 44.9811 . 1 82 19 19 GLY N N 113.1462 . 1 83 20 20 GLN H H 8.1006 . 1 84 20 20 GLN CA C 56.3615 . 1 85 20 20 GLN CB C 30.9503 . 1 86 20 20 GLN N N 118.9803 . 1 87 21 21 THR H H 8.6716 . 1 88 21 21 THR HG2 H 0.8610 . 1 89 21 21 THR CA C 63.0243 . 1 90 21 21 THR CB C 68.7361 . 1 91 21 21 THR CG2 C 21.5440 . 1 92 21 21 THR N N 119.9233 . 1 93 22 22 CYS H H 8.8317 . 1 94 22 22 CYS CA C 58.1054 . 1 95 22 22 CYS CB C 29.3421 . 1 96 22 22 CYS N N 126.0980 . 1 97 23 23 VAL H H 8.1469 . 1 98 23 23 VAL HG1 H 0.7830 . 2 99 23 23 VAL HG2 H 0.6500 . 2 100 23 23 VAL CA C 61.5848 . 1 101 23 23 VAL CB C 31.6029 . 1 102 23 23 VAL CG1 C 21.3510 . 2 103 23 23 VAL CG2 C 19.8370 . 2 104 23 23 VAL N N 123.6485 . 1 105 24 24 VAL H H 9.7990 . 1 106 24 24 VAL HG1 H 1.0000 . 2 107 24 24 VAL HG2 H 1.4900 . 2 108 24 24 VAL CA C 58.1594 . 1 109 24 24 VAL CB C 36.2021 . 1 110 24 24 VAL CG1 C 21.4350 . 2 111 24 24 VAL CG2 C 21.0310 . 2 112 24 24 VAL N N 119.1379 . 1 113 25 25 HIS H H 8.4971 . 1 114 25 25 HIS HD2 H 6.9762 . 1 115 25 25 HIS CA C 55.0228 . 1 116 25 25 HIS CB C 35.7609 . 1 117 25 25 HIS CD2 C 117.6085 . 1 118 25 25 HIS N N 117.8029 . 1 119 26 26 TYR H H 10.0246 . 1 120 26 26 TYR CA C 55.8014 . 1 121 26 26 TYR CB C 44.9979 . 1 122 26 26 TYR N N 118.5369 . 1 123 27 27 THR H H 8.9245 . 1 124 27 27 THR HG2 H 1.2740 . 1 125 27 27 THR CA C 62.7800 . 1 126 27 27 THR CB C 72.2435 . 1 127 27 27 THR CG2 C 22.0570 . 1 128 27 27 THR N N 117.0126 . 1 129 28 28 GLY H H 9.3315 . 1 130 28 28 GLY CA C 45.5669 . 1 131 28 28 GLY N N 115.0989 . 1 132 29 29 MET H H 8.9934 . 1 133 29 29 MET HE H 1.9147 . 1 134 29 29 MET CA C 54.2446 . 1 135 29 29 MET CB C 37.8866 . 1 136 29 29 MET CE C 16.9300 . 1 137 29 29 MET N N 124.9488 . 1 138 30 30 LEU H H 8.4000 . 1 139 30 30 LEU HD1 H 1.0880 . 2 140 30 30 LEU HD2 H 0.9210 . 2 141 30 30 LEU CA C 54.2885 . 1 142 30 30 LEU CB C 41.7674 . 1 143 30 30 LEU CD1 C 25.7950 . 2 144 30 30 LEU CD2 C 23.0660 . 2 145 30 30 LEU N N 119.5899 . 1 146 31 31 GLU H H 8.9592 . 1 147 31 31 GLU CA C 59.7430 . 1 148 31 31 GLU CB C 29.9646 . 1 149 31 31 GLU N N 120.7864 . 1 150 32 32 ASP H H 7.8837 . 1 151 32 32 ASP CA C 53.7301 . 1 152 32 32 ASP CB C 40.0508 . 1 153 32 32 ASP N N 115.5515 . 1 154 33 33 GLY H H 8.2290 . 1 155 33 33 GLY CA C 44.9451 . 1 156 33 33 GLY N N 108.5285 . 1 157 34 34 LYS H H 7.8773 . 1 158 34 34 LYS CA C 57.3865 . 1 159 34 34 LYS CB C 32.7680 . 1 160 34 34 LYS N N 121.8538 . 1 161 35 35 LYS H H 8.5682 . 1 162 35 35 LYS CA C 56.5490 . 1 163 35 35 LYS CB C 33.0771 . 1 164 35 35 LYS N N 128.0490 . 1 165 36 36 PHE H H 8.3495 . 1 166 36 36 PHE HD1 H 6.9413 . 3 167 36 36 PHE CA C 55.5330 . 1 168 36 36 PHE CB C 40.8881 . 1 169 36 36 PHE CD1 C 132.4832 . 3 170 36 36 PHE N N 120.6573 . 1 171 37 37 ASP H H 7.0178 . 1 172 37 37 ASP CA C 54.6055 . 1 173 37 37 ASP CB C 43.2281 . 1 174 37 37 ASP N N 118.4682 . 1 175 38 38 SER H H 8.5026 . 1 176 38 38 SER CA C 56.8904 . 1 177 38 38 SER CB C 64.9769 . 1 178 38 38 SER N N 118.6697 . 1 179 39 39 SER H H 8.4160 . 1 180 39 39 SER CA C 61.8040 . 1 181 39 39 SER N N 125.6231 . 1 182 40 40 ARG H H 7.6848 . 1 183 40 40 ARG CA C 58.8671 . 1 184 40 40 ARG CB C 29.0773 . 1 185 40 40 ARG N N 123.4190 . 1 186 41 41 ASP H H 7.1464 . 1 187 41 41 ASP CA C 56.5711 . 1 188 41 41 ASP CB C 40.2517 . 1 189 41 41 ASP N N 118.5385 . 1 190 42 42 ARG H H 6.8843 . 1 191 42 42 ARG CA C 55.6288 . 1 192 42 42 ARG CB C 31.2302 . 1 193 42 42 ARG N N 114.1583 . 1 194 43 43 ASN H H 7.8123 . 1 195 43 43 ASN CA C 54.2187 . 1 196 43 43 ASN CB C 37.7478 . 1 197 43 43 ASN N N 116.2262 . 1 198 44 44 LYS H H 7.4269 . 1 199 44 44 LYS CA C 53.4224 . 1 200 44 44 LYS CB C 35.4100 . 1 201 44 44 LYS N N 115.9409 . 1 202 45 45 PRO CA C 63.1502 . 1 203 45 45 PRO CB C 32.4167 . 1 204 46 46 PHE H H 9.2415 . 1 205 46 46 PHE HD1 H 7.3270 . 3 206 46 46 PHE CA C 57.2510 . 1 207 46 46 PHE CB C 42.3435 . 1 208 46 46 PHE CD1 C 131.1113 . 3 209 46 46 PHE N N 124.8759 . 1 210 47 47 LYS H H 7.3128 . 1 211 47 47 LYS CA C 54.1976 . 1 212 47 47 LYS CB C 35.8305 . 1 213 47 47 LYS N N 124.3940 . 1 214 48 48 PHE H H 8.1078 . 1 215 48 48 PHE CA C 55.8176 . 1 216 48 48 PHE CB C 41.3291 . 1 217 48 48 PHE N N 116.2070 . 1 218 49 49 MET H H 9.0899 . 1 219 49 49 MET HE H 2.0220 . 1 220 49 49 MET CA C 54.4741 . 1 221 49 49 MET CB C 33.8888 . 1 222 49 49 MET CE C 17.1500 . 1 223 49 49 MET N N 123.2298 . 1 224 50 50 LEU H H 8.3365 . 1 225 50 50 LEU HD1 H 1.1910 . 2 226 50 50 LEU HD2 H 0.7140 . 2 227 50 50 LEU CA C 56.8408 . 1 228 50 50 LEU CB C 42.3591 . 1 229 50 50 LEU CD1 C 24.7440 . 2 230 50 50 LEU CD2 C 26.0930 . 2 231 50 50 LEU N N 130.8987 . 1 232 51 51 GLY H H 10.3653 . 1 233 51 51 GLY CA C 45.9867 . 1 234 51 51 GLY N N 118.5221 . 1 235 52 52 LYS H H 7.6847 . 1 236 52 52 LYS CA C 54.5046 . 1 237 52 52 LYS CB C 33.2312 . 1 238 52 52 LYS N N 119.2964 . 1 239 53 53 GLN H H 9.0799 . 1 240 53 53 GLN CA C 57.5846 . 1 241 53 53 GLN CB C 26.0359 . 1 242 53 53 GLN N N 116.2040 . 1 243 54 54 GLU H H 9.6134 . 1 244 54 54 GLU CA C 57.7793 . 1 245 54 54 GLU CB C 31.4071 . 1 246 54 54 GLU N N 119.3242 . 1 247 55 55 VAL H H 6.5363 . 1 248 55 55 VAL HG1 H 0.3470 . 2 249 55 55 VAL HG2 H 0.4950 . 2 250 55 55 VAL CA C 56.6129 . 1 251 55 55 VAL CB C 36.0595 . 1 252 55 55 VAL CG1 C 21.3490 . 2 253 55 55 VAL CG2 C 19.4810 . 2 254 55 55 VAL N N 132.0063 . 1 255 56 56 ILE H H 7.1049 . 1 256 56 56 ILE HD1 H 0.7970 . 1 257 56 56 ILE HG2 H 0.2670 . 1 258 56 56 ILE CA C 61.9255 . 1 259 56 56 ILE CB C 38.6958 . 1 260 56 56 ILE CD1 C 13.7000 . 1 261 56 56 ILE CG2 C 18.5120 . 1 262 56 56 ILE N N 108.7547 . 1 263 57 57 ARG H H 8.7254 . 1 264 57 57 ARG CA C 60.0344 . 1 265 57 57 ARG CB C 30.6157 . 1 266 57 57 ARG N N 125.3512 . 1 267 58 58 GLY H H 9.7128 . 1 268 58 58 GLY CA C 47.8131 . 1 269 58 58 GLY N N 131.3639 . 1 270 59 59 TRP H H 7.7421 . 1 271 59 59 TRP HD1 H 6.1527 . 1 272 59 59 TRP HE1 H 5.1585 . 1 273 59 59 TRP CA C 62.2436 . 1 274 59 59 TRP CB C 28.4182 . 1 275 59 59 TRP CD1 C 120.9287 . 1 276 59 59 TRP N N 119.5901 . 1 277 59 59 TRP NE1 N 119.8868 . 1 278 60 60 GLU H H 7.5130 . 1 279 60 60 GLU CA C 60.4273 . 1 280 60 60 GLU CB C 29.9454 . 1 281 60 60 GLU N N 118.4768 . 1 282 61 61 GLU H H 8.3345 . 1 283 61 61 GLU CA C 58.1177 . 1 284 61 61 GLU CB C 30.2852 . 1 285 61 61 GLU N N 112.6551 . 1 286 62 62 GLY H H 7.7879 . 1 287 62 62 GLY CA C 47.1021 . 1 288 62 62 GLY N N 107.8257 . 1 289 63 63 VAL H H 8.9102 . 1 290 63 63 VAL HG1 H 1.1130 . 2 291 63 63 VAL HG2 H 0.6970 . 2 292 63 63 VAL CA C 65.7129 . 1 293 63 63 VAL CB C 30.8697 . 1 294 63 63 VAL CG1 C 22.3720 . 2 295 63 63 VAL CG2 C 23.2350 . 2 296 63 63 VAL N N 120.9595 . 1 297 64 64 ALA H H 6.5478 . 1 298 64 64 ALA HB H 1.5880 . 1 299 64 64 ALA CA C 54.5717 . 1 300 64 64 ALA CB C 19.0712 . 1 301 64 64 ALA N N 115.5144 . 1 302 65 65 GLN H H 7.0640 . 1 303 65 65 GLN CA C 55.7034 . 1 304 65 65 GLN CB C 30.1148 . 1 305 65 65 GLN N N 111.9729 . 1 306 66 66 MET H H 7.8891 . 1 307 66 66 MET HE H 1.8376 . 1 308 66 66 MET CA C 55.2473 . 1 309 66 66 MET CB C 35.5075 . 1 310 66 66 MET CE C 17.7100 . 1 311 66 66 MET N N 122.2336 . 1 312 67 67 SER H H 8.1895 . 1 313 67 67 SER CA C 54.6305 . 1 314 67 67 SER CB C 65.9716 . 1 315 67 67 SER N N 107.7475 . 1 316 68 68 VAL H H 7.7051 . 1 317 68 68 VAL HG1 H 0.8500 . 2 318 68 68 VAL HG2 H 0.8890 . 2 319 68 68 VAL CA C 67.0735 . 1 320 68 68 VAL CB C 31.6139 . 1 321 68 68 VAL CG1 C 21.5280 . 2 322 68 68 VAL CG2 C 23.2180 . 2 323 68 68 VAL N N 119.3410 . 1 324 69 69 GLY H H 8.8380 . 1 325 69 69 GLY CA C 44.4468 . 1 326 69 69 GLY N N 117.0107 . 1 327 70 70 GLN H H 8.6374 . 1 328 70 70 GLN CA C 55.7964 . 1 329 70 70 GLN CB C 30.6313 . 1 330 70 70 GLN N N 123.1747 . 1 331 71 71 ARG H H 8.8429 . 1 332 71 71 ARG CA C 53.9706 . 1 333 71 71 ARG CB C 33.9316 . 1 334 71 71 ARG N N 124.8542 . 1 335 72 72 ALA H H 9.9613 . 1 336 72 72 ALA HB H 1.2450 . 1 337 72 72 ALA CA C 51.0670 . 1 338 72 72 ALA CB C 23.6299 . 1 339 72 72 ALA N N 131.2329 . 1 340 73 73 LYS H H 9.2133 . 1 341 73 73 LYS CA C 54.9755 . 1 342 73 73 LYS CB C 34.4757 . 1 343 73 73 LYS N N 120.5386 . 1 344 74 74 LEU H H 9.9777 . 1 345 74 74 LEU HD1 H 0.4480 . 2 346 74 74 LEU HD2 H 0.4720 . 2 347 74 74 LEU CA C 53.5563 . 1 348 74 74 LEU CB C 43.5368 . 1 349 74 74 LEU CD1 C 24.6860 . 2 350 74 74 LEU CD2 C 25.2530 . 2 351 74 74 LEU N N 130.5208 . 1 352 75 75 THR H H 8.8777 . 1 353 75 75 THR HG2 H 1.0650 . 1 354 75 75 THR CA C 63.3045 . 1 355 75 75 THR CB C 68.6720 . 1 356 75 75 THR CG2 C 20.9360 . 1 357 75 75 THR N N 121.9680 . 1 358 76 76 ILE H H 9.9694 . 1 359 76 76 ILE HD1 H 1.0130 . 1 360 76 76 ILE HG2 H 1.2040 . 1 361 76 76 ILE CA C 61.0315 . 1 362 76 76 ILE CB C 41.3502 . 1 363 76 76 ILE CD1 C 15.7380 . 1 364 76 76 ILE CG2 C 20.9450 . 1 365 76 76 ILE N N 129.7133 . 1 366 77 77 SER H H 8.6879 . 1 367 77 77 SER CA C 57.7315 . 1 368 77 77 SER CB C 62.6031 . 1 369 77 77 SER N N 123.4684 . 1 370 78 78 PRO CA C 65.9742 . 1 371 78 78 PRO CB C 30.9473 . 1 372 79 79 ASP H H 8.8003 . 1 373 79 79 ASP CA C 56.4072 . 1 374 79 79 ASP CB C 39.5677 . 1 375 79 79 ASP N N 115.9772 . 1 376 80 80 TYR H H 8.1506 . 1 377 80 80 TYR HD1 H 6.6898 . 3 378 80 80 TYR CA C 57.4942 . 1 379 80 80 TYR CB C 39.1118 . 1 380 80 80 TYR CD1 C 131.0842 . 3 381 80 80 TYR N N 121.6033 . 1 382 81 81 ALA H H 7.8392 . 1 383 81 81 ALA HB H 1.3820 . 1 384 81 81 ALA CA C 51.9470 . 1 385 81 81 ALA CB C 19.2511 . 1 386 81 81 ALA N N 125.6583 . 1 387 82 82 TYR H H 9.1756 . 1 388 82 82 TYR HD1 H 7.1054 . 3 389 82 82 TYR CA C 58.8725 . 1 390 82 82 TYR CB C 37.8160 . 1 391 82 82 TYR CD1 C 132.8541 . 3 392 82 82 TYR N N 121.9192 . 1 393 83 83 GLY H H 8.6779 . 1 394 83 83 GLY CA C 46.9344 . 1 395 83 83 GLY N N 108.6041 . 1 396 84 84 ALA HB H 1.4620 . 1 397 84 84 ALA CA C 53.3946 . 1 398 84 84 ALA CB C 19.4189 . 1 399 85 85 THR H H 7.8932 . 1 400 85 85 THR HG2 H 1.2310 . 1 401 85 85 THR CA C 64.2944 . 1 402 85 85 THR CB C 69.4202 . 1 403 85 85 THR CG2 C 21.8370 . 1 404 85 85 THR N N 109.8022 . 1 405 86 86 GLY H H 7.3551 . 1 406 86 86 GLY CA C 44.8686 . 1 407 86 86 GLY N N 107.0433 . 1 408 87 87 HIS H H 8.8163 . 1 409 87 87 HIS CA C 54.0960 . 1 410 87 87 HIS CB C 32.0110 . 1 411 87 87 HIS N N 121.5888 . 1 412 89 89 GLY CA C 45.3495 . 1 413 90 90 ILE H H 8.0061 . 1 414 90 90 ILE HD1 H 0.9130 . 1 415 90 90 ILE HG2 H 0.7590 . 1 416 90 90 ILE CA C 63.2704 . 1 417 90 90 ILE CB C 42.4867 . 1 418 90 90 ILE CD1 C 13.3830 . 1 419 90 90 ILE CG2 C 17.7500 . 1 420 90 90 ILE N N 117.7562 . 1 421 91 91 ILE H H 8.2238 . 1 422 91 91 ILE HD1 H -0.3200 . 1 423 91 91 ILE HG2 H 1.0090 . 1 424 91 91 ILE CA C 55.2846 . 1 425 91 91 ILE CB C 39.3134 . 1 426 91 91 ILE CD1 C 9.8170 . 1 427 91 91 ILE CG2 C 17.8220 . 1 428 91 91 ILE N N 119.0798 . 1 429 93 93 PRO CA C 63.7060 . 1 430 93 93 PRO CB C 33.2943 . 1 431 94 94 HIS H H 8.0061 . 1 432 94 94 HIS HD2 H 6.8955 . 1 433 94 94 HIS CA C 57.1695 . 1 434 94 94 HIS CB C 28.0382 . 1 435 94 94 HIS CD2 C 119.8729 . 1 436 94 94 HIS N N 115.9546 . 1 437 95 95 ALA H H 7.7065 . 1 438 95 95 ALA HB H 1.3010 . 1 439 95 95 ALA CA C 52.7621 . 1 440 95 95 ALA CB C 20.7274 . 1 441 95 95 ALA N N 122.1598 . 1 442 96 96 THR H H 8.4989 . 1 443 96 96 THR HG2 H 1.0480 . 1 444 96 96 THR CA C 63.6294 . 1 445 96 96 THR CB C 69.5851 . 1 446 96 96 THR CG2 C 20.9170 . 1 447 96 96 THR N N 122.9959 . 1 448 97 97 LEU H H 8.8164 . 1 449 97 97 LEU CA C 52.8808 . 1 450 97 97 LEU CB C 46.5080 . 1 451 97 97 LEU N N 124.8155 . 1 452 98 98 VAL H H 8.7654 . 1 453 98 98 VAL HG1 H 0.8080 . 2 454 98 98 VAL HG2 H 0.8990 . 2 455 98 98 VAL CA C 60.7010 . 1 456 98 98 VAL CB C 34.3561 . 1 457 98 98 VAL CG1 C 21.2340 . 2 458 98 98 VAL CG2 C 20.7880 . 2 459 98 98 VAL N N 121.4392 . 1 460 99 99 PHE H H 9.6467 . 1 461 99 99 PHE CA C 55.0790 . 1 462 99 99 PHE CB C 43.4604 . 1 463 99 99 PHE N N 122.3508 . 1 464 100 100 ASP H H 8.9538 . 1 465 100 100 ASP CA C 52.8247 . 1 466 100 100 ASP CB C 42.4845 . 1 467 100 100 ASP N N 125.2418 . 1 468 101 101 VAL H H 9.5241 . 1 469 101 101 VAL HG1 H 0.4780 . 2 470 101 101 VAL HG2 H 0.4450 . 2 471 101 101 VAL CA C 61.3159 . 1 472 101 101 VAL CB C 35.4022 . 1 473 101 101 VAL CG1 C 20.8290 . 2 474 101 101 VAL CG2 C 22.4200 . 2 475 101 101 VAL N N 126.7500 . 1 476 102 102 GLU H H 9.1338 . 1 477 102 102 GLU CA C 53.8324 . 1 478 102 102 GLU CB C 33.9270 . 1 479 102 102 GLU N N 128.1666 . 1 480 103 103 LEU H H 8.6668 . 1 481 103 103 LEU HD1 H 0.8240 . 2 482 103 103 LEU HD2 H 0.6420 . 2 483 103 103 LEU CA C 54.3950 . 1 484 103 103 LEU CB C 41.5523 . 1 485 103 103 LEU CD1 C 23.4540 . 2 486 103 103 LEU CD2 C 26.1120 . 2 487 103 103 LEU N N 128.4730 . 1 488 104 104 LEU H H 9.1394 . 1 489 104 104 LEU HD1 H 0.6750 . 2 490 104 104 LEU HD2 H 0.8170 . 2 491 104 104 LEU CA C 57.2031 . 1 492 104 104 LEU CB C 42.9817 . 1 493 104 104 LEU CD1 C 26.0200 . 2 494 104 104 LEU CD2 C 22.3320 . 2 495 104 104 LEU N N 128.9776 . 1 496 105 105 LYS H H 7.7276 . 1 497 105 105 LYS CA C 55.5328 . 1 498 105 105 LYS CB C 35.2936 . 1 499 105 105 LYS N N 112.3245 . 1 500 106 106 LEU H H 8.2427 . 1 501 106 106 LEU HD1 H 0.6560 . 2 502 106 106 LEU HD2 H 0.8730 . 2 503 106 106 LEU CA C 53.1576 . 1 504 106 106 LEU CB C 44.2358 . 1 505 106 106 LEU CD1 C 25.8060 . 2 506 106 106 LEU CD2 C 25.9380 . 2 507 106 106 LEU N N 120.4445 . 1 508 107 107 GLU H H 9.0054 . 1 509 107 107 GLU CA C 56.7141 . 1 510 107 107 GLU CB C 32.6554 . 1 511 107 107 GLU N N 127.0209 . 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 0.788 0.010 1.56E-09 2.38E-10 . . . . . . . . . . 3 GLN N 2 0.856 0.005 1.55E-11 7.68E-12 . . . . . . . . . . 4 VAL N 5 0.627 1.625 0.000000022 0.000000104 . . . . . . . . . . 5 GLU N 2 0.840 0.005 3.28E-11 6.06E-12 . . . . . . . . . . 7 ILE N 2 0.865 0.010 5.12E-11 1.34E-11 . . . . . . . . . . 8 SER N 5 0.767 0.657 8.47E-09 7.04E-08 . . . . . . . . . . 10 GLY N 1 0.842 0.007 . . . . . . . . . . . . 12 GLY N 1 0.913 0.008 . . . . . . . . . . . . 14 THR N 2 0.823 0.008 1.24E-11 7.08E-12 . . . . . . . . . . 15 PHE N 1 0.818 0.006 . . . . . . . . . . . . 17 LYS N 2 0.813 0.005 2.05E-11 6.24E-12 . . . . . . . . . . 18 ARG N 5 0.819 0.097 1.04E-09 6.31E-10 . . . . . . . . . . 19 GLY N 2 0.858 0.008 1.88E-11 1.01E-11 . . . . . . . . . . 21 THR N 2 0.814 0.005 3.32E-11 6.03E-12 . . . . . . . . . . 22 CYS N 1 0.864 0.007 . . . . . . . . . . . . 23 VAL N 1 0.882 0.007 . . . . . . . . . . . . 24 VAL N 3 0.893 0.010 . . . . . . . . . . . . 26 TYR N 3 0.868 0.026 . . . . . . . . . . . . 27 THR N 4 0.851 0.014 2.35E-11 1.07E-11 . . . . . . . . . . 28 GLY N 3 0.864 0.013 . . . . . . . . . . . . 30 LEU N 4 0.850 0.009 3.44E-11 8.72E-12 . . . . . . . . . . 32 ASP N 4 0.841 0.007 5.24E-11 6.73E-12 . . . . . . . . . . 33 GLY N 5 0.754 0.012 1.79E-09 1.96E-10 . . . . . . . . . . 34 LYS N 5 0.814 0.008 1.26E-09 1.71E-10 . . . . . . . . . . 35 LYS N 2 0.860 0.006 3.63E-11 7.92E-12 . . . . . . . . . . 36 PHE N 4 0.887 0.016 5.93E-11 2.05E-11 . . . . . . . . . . 37 ASP N 3 0.874 0.007 . . . . . . . . . . . . 38 SER N 1 0.811 0.007 . . . . . . . . . . . . 39 SER N 3 0.975 0.021 . . . . . . . . . . . . 40 ARG N 3 0.916 0.017 . . . . . . . . . . . . 41 ASP N 3 0.842 0.037 . . . . . . . . . . . . 42 ARG N 3 0.921 0.068 . . . . . . . . . . . . 43 ASN N 3 0.839 0.030 . . . . . . . . . . . . 44 LYS N 4 0.811 0.008 2.99E-11 5.76E-12 . . . . . . . . . . 46 PHE N 3 0.894 0.013 . . . . . . . . . . . . 47 LYS N 2 0.809 0.006 1.76E-11 5.45E-12 . . . . . . . . . . 48 PHE N 4 0.878 0.008 2E-11 9.43E-12 . . . . . . . . . . 49 MET N 2 0.880 0.007 1.96E-11 1.06E-11 . . . . . . . . . . 50 LEU N 3 0.898 0.011 . . . . . . . . . . . . 51 GLY N 4 0.838 0.015 2.44E-11 1.19E-11 . . . . . . . . . . 53 GLN N 2 0.870 0.009 7.8E-11 1.36E-11 . . . . . . . . . . 54 GLU N 4 0.909 0.018 3.39E-11 2.27E-11 . . . . . . . . . . 55 VAL N 5 110.750 1.001 0.00000121 0.000000374 . . . . . . . . . . 56 ILE N 1 0.914 0.012 . . . . . . . . . . . . 57 ARG N 4 0.890 0.009 2.26E-11 1.18E-11 . . . . . . . . . . 58 GLY N 1 0.926 0.010 . . . . . . . . . . . . 59 TRP N 1 0.930 0.009 . . . . . . . . . . . . 60 GLU N 3 0.853 0.008 . . . . . . . . . . . . 61 GLU N 1 0.870 0.006 . . . . . . . . . . . . 62 GLY N 2 0.861 0.006 2.43E-11 9.18E-12 . . . . . . . . . . 64 ALA N 3 0.903 0.006 . . . . . . . . . . . . 65 GLN N 1 0.865 0.006 . . . . . . . . . . . . 66 MET N 1 0.883 0.006 . . . . . . . . . . . . 67 SER N 3 0.881 0.008 . . . . . . . . . . . . 69 GLY N 1 0.908 0.007 . . . . . . . . . . . . 70 GLN N 4 0.926 0.007 2.44E-11 1.35E-11 . . . . . . . . . . 72 ALA N 2 0.893 0.006 3.24E-11 1.03E-11 . . . . . . . . . . 73 LYS N 1 0.863 0.006 . . . . . . . . . . . . 74 LEU N 2 0.868 0.006 1.48E-11 8.64E-12 . . . . . . . . . . 75 THR N 3 0.840 0.008 . . . . . . . . . . . . 76 ILE N 5 0.802 0.282 5.93E-09 3.88E-08 . . . . . . . . . . 77 SER N 4 0.868 0.007 2.17E-11 8.84E-12 . . . . . . . . . . 79 ASP N 3 0.855 0.020 . . . . . . . . . . . . 80 TYR N 2 0.874 0.006 1.37E-11 8.77E-12 . . . . . . . . . . 81 ALA N 1 0.880 0.005 . . . . . . . . . . . . 82 TYR N 1 0.878 0.011 . . . . . . . . . . . . 83 GLY N 2 0.893 0.007 1.99E-11 1.11E-11 . . . . . . . . . . 85 THR N 1 0.824 0.008 . . . . . . . . . . . . 86 GLY N 2 0.881 0.007 1.32E-11 7.92E-12 . . . . . . . . . . 90 ILE N 2 0.848 0.006 2.07E-11 6.8E-12 . . . . . . . . . . 91 ILE N 2 0.841 0.006 1.11E-11 6.47E-12 . . . . . . . . . . 94 HIS N 1 0.889 0.010 . . . . . . . . . . . . 95 ALA N 1 0.856 0.007 . . . . . . . . . . . . 96 THR N 3 0.821 0.008 . . . . . . . . . . . . 99 PHE N 3 0.854 0.008 . . . . . . . . . . . . 101 VAL N 3 0.869 0.008 . . . . . . . . . . . . 102 GLU N 1 0.888 0.007 . . . . . . . . . . . . 103 LEU N 1 0.886 0.006 . . . . . . . . . . . . 104 LEU N 5 0.748 0.388 0.000000125 0.000000452 . . . . . . . . . . 105 LYS N 1 0.851 0.005 . . . . . . . . . . . . 106 LEU N 2 0.849 0.005 2.16E-11 7.2E-12 . . . . . . . . . . 107 GLU N 5 0.781 0.076 4.49E-10 3.15E-10 . . . . . . . . . . stop_ _Tau_s_value_units s save_ save_Side-chain_methyl_symmetry_axis_order_parameters _Saveframe_category S2_parameters _Details . loop_ _Software_label $relxn2.2 stop_ loop_ _Sample_label $sample_4 $sample_4 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 CG11 . 0.545 0.017 5.74e-11 1.87e-12 . . . . . . . . . . 2 VAL CG21 . 0.582 0.032 1.12e-10 4.86e-12 . . . . . . . . . . 4 VAL CG11 . 0.821 0.020 3.48e-11 1.54e-12 . . . . . . . . . . 7 ILE CD11 . 0.526 0.014 2.84e-11 1.23e-12 . . . . . . . . . . 7 ILE CG21 . 0.730 0.019 3.93e-11 1.52e-12 . . . . . . . . . . 14 THR CG21 . 0.795 0.039 4.69e-11 3.29e-12 . . . . . . . . . . 23 VAL CG21 . 0.875 0.030 2.75e-11 2.02e-12 . . . . . . . . . . 24 VAL CG11 . 0.771 0.045 4.72e-11 4.06e-12 . . . . . . . . . . 24 VAL CG21 . 0.642 0.043 6.19e-11 4.64e-12 . . . . . . . . . . 27 THR CG21 . 0.815 0.027 3.01e-11 1.96e-12 . . . . . . . . . . 29 MET CE1 . 0.294 0.012 1.11e-11 6.18e-13 . . . . . . . . . . 30 LEU CD11 . 0.667 0.022 4.82e-11 2.07e-12 . . . . . . . . . . 30 LEU CD21 . 0.620 0.019 4.34e-11 1.87e-12 . . . . . . . . . . 49 MET CE1 . 0.296 0.014 1.11e-11 6.60e-13 . . . . . . . . . . 50 LEU CD11 . 0.465 0.032 4.78e-11 3.71e-12 . . . . . . . . . . 50 LEU CD21 . 0.505 0.060 3.42e-11 6.20e-12 . . . . . . . . . . 55 VAL CG11 . 0.832 0.168 1.57e-10 2.47e-11 . . . . . . . . . . 55 VAL CG21 . 1.071 0.389 1.29e-10 5.71e-11 . . . . . . . . . . 56 ILE CD11 . 0.823 0.056 2.38e-11 4.09e-12 . . . . . . . . . . 56 ILE CG21 . 0.797 0.068 2.91e-11 5.00e-12 . . . . . . . . . . 63 VAL CG11 . 0.838 0.021 5.54e-11 1.79e-12 . . . . . . . . . . 63 VAL CG21 . 0.826 0.044 2.96e-11 3.14e-12 . . . . . . . . . . 64 ALA CB1 . 0.867 0.031 3.94e-11 2.19e-12 . . . . . . . . . . 66 MET CE1 . 0.911 0.020 8.28e-12 1.12e-12 . . . . . . . . . . 68 VAL CG21 . 0.542 0.021 8.36e-11 2.76e-12 . . . . . . . . . . 72 ALA CB1 . 0.894 0.067 1.17e-10 8.16e-12 . . . . . . . . . . 74 LEU CD11 . 0.242 0.023 1.02e-10 4.19e-12 . . . . . . . . . . 74 LEU CD21 . 0.269 0.014 7.09e-11 2.10e-12 . . . . . . . . . . 75 THR CG21 . 0.975 0.043 4.08e-11 2.82e-12 . . . . . . . . . . 76 ILE CD11 . 0.778 0.044 1.52e-11 3.30e-12 . . . . . . . . . . 76 ILE CG21 . 0.456 0.236 2.03e-10 4.74e-11 . . . . . . . . . . 81 ALA CB1 . 0.665 0.098 1.06e-10 1.31e-11 . . . . . . . . . . 84 ALA CB1 . 0.923 0.030 6.20e-11 2.43e-12 . . . . . . . . . . 85 THR CG21 . 0.375 0.008 7.06e-11 1.17e-12 . . . . . . . . . . 90 ILE CD11 . 0.486 0.014 2.78e-11 1.32e-12 . . . . . . . . . . 90 ILE CG21 . 0.694 0.018 2.33e-11 1.44e-12 . . . . . . . . . . 91 ILE CD11 . 0.412 0.025 4.48e-11 3.05e-12 . . . . . . . . . . 91 ILE CG21 . 0.790 0.052 4.20e-11 4.14e-12 . . . . . . . . . . 95 ALA CB1 . 0.890 0.035 4.20e-11 2.70e-12 . . . . . . . . . . 96 THR CG21 . 0.844 0.050 5.80e-11 4.05e-12 . . . . . . . . . . 98 VAL CG21 . 0.780 0.020 4.07e-11 1.64e-12 . . . . . . . . . . 101 VAL CG11 . 0.632 0.033 5.07e-11 3.31e-12 . . . . . . . . . . 101 VAL CG21 . 0.595 0.041 5.63e-11 4.14e-12 . . . . . . . . . . 103 LEU CD11 . 0.786 0.043 5.97e-11 4.19e-12 . . . . . . . . . . 104 LEU CD21 . 0.611 0.022 4.17e-11 2.04e-12 . . . . . . . . . . 106 LEU CD21 . 0.598 0.081 4.43e-11 7.64e-12 . . . . . . . . . . stop_ _Tau_s_value_units s save_ save_Side-chain_aromatic_order_parameters _Saveframe_category S2_parameters _Details . loop_ _Software_label $relxn2.2 stop_ loop_ _Sample_label $sample_5 $sample_5 $sample_5 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 15 PHE CD1 5 0.77875 0.056797887 7.04E-10 . . . . . . . . . . . 25 HIS CD2 1 0.675 0.093 . . . . . . . . . . . . 36 PHE CD1 2 0.962 0.021 1.85E-10 . . . . . . . . . . . 59 TRP CD1 1 0.616 0.127 . . . . . . . . . . . . 80 TYR CD1 5 0.611489 0.050219518 5.47E-10 . . . . . . . . . . . 94 HIS CD2 2 0.754 0.058 2.33E-11 . . . . . . . . . . . stop_ _Tau_s_value_units s save_