data_16925 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ligand Induced Changes in FKBP12 ps-ns Dynamics: The Free Enzyme ; _BMRB_accession_number 16925 _BMRB_flat_file_name bmr16925.str _Entry_type original _Submission_date 2010-05-13 _Accession_date 2010-05-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shift assignments, backbone, aromatic, and methyl relaxation data for apo-FKBP12' 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" 164 "13C chemical shifts" 258 "15N chemical shifts" 97 "order parameters" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-01-02 update BMRB 'add related entry loop' 2011-01-18 update BMRB 'update entry citation' 2010-11-18 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18810 'Trypanosoma brucei FKBP12' 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 _Enzyme_commission_number 5.2.1.8 loop_ _Mol_system_component_name _Mol_label FKBP12 $FKBP12 stop_ _System_molecular_weight 11819.5 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Free FKBP12 from Human' 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 immunophilin 'prolyl cis-trans isomerase' 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 16931 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_ #################### # 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' 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' 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' 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' 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' 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_ ######################### # 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '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 45.9260 . 1 2 1 1 GLY N N 111.9086 . 1 3 2 2 VAL H H 7.5856 . 1 4 2 2 VAL HG1 H 0.8290 . 2 5 2 2 VAL HG2 H 0.7600 . 2 6 2 2 VAL CA C 60.0917 . 1 7 2 2 VAL CB C 35.0562 . 1 8 2 2 VAL CG1 C 19.2090 . 2 9 2 2 VAL CG2 C 22.4430 . 1 10 2 2 VAL N N 118.1240 . 1 11 3 3 GLN H H 8.5381 . 1 12 3 3 GLN CA C 54.6785 . 1 13 3 3 GLN CB C 32.0520 . 1 14 3 3 GLN N N 127.2456 . 1 15 4 4 VAL H H 8.8378 . 1 16 4 4 VAL HG1 H 0.6670 . 2 17 4 4 VAL HG2 H 0.8060 . 2 18 4 4 VAL CA C 62.3810 . 1 19 4 4 VAL CB C 33.7856 . 1 20 4 4 VAL CG1 C 20.6810 . 2 21 4 4 VAL CG2 C 21.1220 . 2 22 4 4 VAL N N 125.5278 . 1 23 5 5 GLU H H 9.0425 . 1 24 5 5 GLU CA C 54.8006 . 1 25 5 5 GLU CB C 33.3886 . 1 26 5 5 GLU N N 129.0270 . 1 27 6 6 THR CA C 66.9981 . 1 28 6 6 THR CB C 69.1624 . 1 29 7 7 ILE H H 9.3558 . 1 30 7 7 ILE HD1 H 0.7370 . 1 31 7 7 ILE HG2 H 0.8810 . 1 32 7 7 ILE CA C 63.5089 . 1 33 7 7 ILE CB C 40.0284 . 1 34 7 7 ILE CD1 C 13.4620 . 1 35 7 7 ILE CG2 C 16.6450 . 1 36 7 7 ILE N N 129.7509 . 1 37 8 8 SER H H 8.3226 . 1 38 8 8 SER CA C 55.9493 . 1 39 8 8 SER CB C 64.7082 . 1 40 8 8 SER N N 114.9650 . 1 41 9 9 PRO CA C 64.0188 . 1 42 9 9 PRO CB C 33.3082 . 1 43 10 10 GLY H H 8.4863 . 1 44 10 10 GLY CA C 44.5505 . 1 45 10 10 GLY N N 108.1066 . 1 46 11 11 ASP H H 8.0593 . 1 47 11 11 ASP CA C 55.0008 . 1 48 11 11 ASP CB C 39.8137 . 1 49 11 11 ASP N N 119.0870 . 1 50 12 12 GLY H H 8.7466 . 1 51 12 12 GLY CA C 46.4056 . 1 52 12 12 GLY N N 108.4530 . 1 53 13 13 ARG H H 8.5557 . 1 54 13 13 ARG CA C 57.2223 . 1 55 13 13 ARG CB C 34.7863 . 1 56 13 13 ARG N N 117.8940 . 1 57 14 14 THR H H 10.2104 . 1 58 14 14 THR HG2 H 1.1160 . 1 59 14 14 THR CA C 62.3792 . 1 60 14 14 THR CB C 66.6796 . 1 61 14 14 THR CG2 C 22.4830 . 1 62 14 14 THR N N 125.5710 . 1 63 15 15 PHE H H 8.1391 . 1 64 15 15 PHE HD1 H 7.0515 . 3 65 15 15 PHE CA C 54.8639 . 1 66 15 15 PHE CB C 40.3114 . 1 67 15 15 PHE CD1 C 132.8155 . 3 68 15 15 PHE N N 125.0829 . 1 69 16 16 PRO CA C 63.3999 . 1 70 16 16 PRO CB C 33.8208 . 1 71 17 17 LYS H H 8.5265 . 1 72 17 17 LYS CA C 53.9232 . 1 73 17 17 LYS CB C 35.3534 . 1 74 17 17 LYS N N 121.8791 . 1 75 18 18 ARG H H 8.4821 . 1 76 18 18 ARG CA C 59.1794 . 1 77 18 18 ARG CB C 30.1854 . 1 78 18 18 ARG N N 120.7017 . 1 79 19 19 GLY H H 8.7077 . 1 80 19 19 GLY CA C 45.4086 . 1 81 19 19 GLY N N 113.1151 . 1 82 20 20 GLN H H 8.1239 . 1 83 20 20 GLN CA C 56.6762 . 1 84 20 20 GLN CB C 31.3642 . 1 85 20 20 GLN N N 118.8896 . 1 86 21 21 THR H H 8.7759 . 1 87 21 21 THR HG2 H 1.0860 . 1 88 21 21 THR CA C 63.4046 . 1 89 21 21 THR CB C 69.0691 . 1 90 21 21 THR CG2 C 20.9510 . 1 91 21 21 THR N N 119.9369 . 1 92 22 22 CYS H H 8.8464 . 1 93 22 22 CYS CA C 58.4227 . 1 94 22 22 CYS CB C 29.2170 . 1 95 22 22 CYS N N 126.1885 . 1 96 23 23 VAL H H 8.0094 . 1 97 23 23 VAL HG1 H 0.7440 . 2 98 23 23 VAL HG2 H 0.6130 . 2 99 23 23 VAL CA C 61.8801 . 1 100 23 23 VAL CB C 31.8001 . 1 101 23 23 VAL CG1 C 21.3490 . 2 102 23 23 VAL CG2 C 19.7940 . 2 103 23 23 VAL N N 123.6524 . 1 104 24 24 VAL H H 9.6234 . 1 105 24 24 VAL HG1 H 0.9220 . 2 106 24 24 VAL HG2 H 1.2910 . 2 107 24 24 VAL CA C 58.3095 . 1 108 24 24 VAL CB C 36.3235 . 1 109 24 24 VAL CG1 C 21.8400 . 2 110 24 24 VAL CG2 C 20.1360 . 2 111 24 24 VAL N N 118.2559 . 1 112 25 25 HIS H H 8.5808 . 1 113 25 25 HIS HD2 H 6.9827 . 1 114 25 25 HIS CA C 54.8368 . 1 115 25 25 HIS CB C 36.0144 . 1 116 25 25 HIS CD2 C 117.5112 . 1 117 25 25 HIS N N 118.9291 . 1 118 26 26 TYR H H 9.9506 . 1 119 26 26 TYR HD1 H 6.9686 . 3 120 26 26 TYR CA C 56.3312 . 1 121 26 26 TYR CB C 44.7298 . 1 122 26 26 TYR CD1 C 132.7493 . 3 123 26 26 TYR N N 118.7973 . 1 124 27 27 THR H H 8.7194 . 1 125 27 27 THR HG2 H 1.2330 . 1 126 27 27 THR CA C 63.3710 . 1 127 27 27 THR CB C 72.6045 . 1 128 27 27 THR CG2 C 22.2070 . 1 129 27 27 THR N N 117.0256 . 1 130 28 28 GLY H H 9.2799 . 1 131 28 28 GLY CA C 45.8801 . 1 132 28 28 GLY N N 115.4323 . 1 133 29 29 MET H H 9.1845 . 1 134 29 29 MET HE H 2.1090 . 1 135 29 29 MET CA C 54.6106 . 1 136 29 29 MET CB C 38.2639 . 1 137 29 29 MET CE C 17.0901 . 1 138 29 29 MET N N 125.7676 . 1 139 30 30 LEU H H 8.4959 . 1 140 30 30 LEU HD1 H 1.0630 . 2 141 30 30 LEU HD2 H 0.8640 . 2 142 30 30 LEU CA C 54.5557 . 1 143 30 30 LEU CB C 42.0877 . 1 144 30 30 LEU CD1 C 25.7920 . 2 145 30 30 LEU CD2 C 23.1980 . 2 146 30 30 LEU N N 119.3291 . 1 147 31 31 GLU H H 9.0542 . 1 148 31 31 GLU CA C 60.1030 . 1 149 31 31 GLU CB C 30.2915 . 1 150 31 31 GLU N N 120.9279 . 1 151 32 32 ASP H H 7.8473 . 1 152 32 32 ASP CA C 54.0056 . 1 153 32 32 ASP CB C 40.4452 . 1 154 32 32 ASP N N 115.5945 . 1 155 33 33 GLY H H 8.2296 . 1 156 33 33 GLY CA C 45.3113 . 1 157 33 33 GLY N N 108.7127 . 1 158 34 34 LYS H H 7.8699 . 1 159 34 34 LYS CA C 57.6787 . 1 160 34 34 LYS CB C 33.1954 . 1 161 34 34 LYS N N 122.0555 . 1 162 35 35 LYS H H 8.5700 . 1 163 35 35 LYS CA C 57.1978 . 1 164 35 35 LYS CB C 33.2793 . 1 165 35 35 LYS N N 127.8191 . 1 166 36 36 PHE H H 8.5344 . 1 167 36 36 PHE HD1 H 6.9686 . 3 168 36 36 PHE CA C 56.6901 . 1 169 36 36 PHE CB C 41.5646 . 1 170 36 36 PHE CD1 C 132.7493 . 3 171 36 36 PHE N N 121.2202 . 1 172 37 37 ASP H H 6.8251 . 1 173 37 37 ASP CA C 55.1427 . 1 174 37 37 ASP CB C 44.7658 . 1 175 37 37 ASP N N 119.0342 . 1 176 38 38 SER H H 8.2301 . 1 177 38 38 SER CA C 59.9479 . 1 178 38 38 SER CB C 65.1615 . 1 179 38 38 SER N N 118.4654 . 1 180 39 39 SER H H 7.9707 . 1 181 39 39 SER CA C 61.9735 . 1 182 39 39 SER N N 124.8598 . 1 183 40 40 ARG H H 7.6194 . 1 184 40 40 ARG CA C 59.4070 . 1 185 40 40 ARG CB C 29.3096 . 1 186 40 40 ARG N N 124.3182 . 1 187 41 41 ASP H H 7.2088 . 1 188 41 41 ASP CA C 56.8260 . 1 189 41 41 ASP CB C 40.6713 . 1 190 41 41 ASP N N 118.8163 . 1 191 42 42 ARG H H 6.9215 . 1 192 42 42 ARG CA C 56.4539 . 1 193 42 42 ARG CB C 31.9306 . 1 194 42 42 ARG N N 115.2228 . 1 195 43 43 ASN H H 7.8354 . 1 196 43 43 ASN CB C 38.0574 . 1 197 43 43 ASN N N 115.7681 . 1 198 44 44 LYS H H 7.4062 . 1 199 44 44 LYS CA C 54.0113 . 1 200 44 44 LYS CB C 35.8846 . 1 201 44 44 LYS N N 115.9002 . 1 202 45 45 PRO CA C 63.2991 . 1 203 45 45 PRO CB C 32.8366 . 1 204 46 46 PHE H H 9.2110 . 1 205 46 46 PHE HD1 H 7.3526 . 3 206 46 46 PHE CA C 57.1410 . 1 207 46 46 PHE CB C 43.5770 . 1 208 46 46 PHE CD1 C 131.5285 . 3 209 46 46 PHE N N 124.5662 . 1 210 47 47 LYS H H 7.4372 . 1 211 47 47 LYS CA C 54.4838 . 1 212 47 47 LYS CB C 35.9479 . 1 213 47 47 LYS N N 124.6391 . 1 214 48 48 PHE H H 8.0070 . 1 215 48 48 PHE HD1 H 6.9344 . 3 216 48 48 PHE CA C 56.0806 . 1 217 48 48 PHE CB C 41.9702 . 1 218 48 48 PHE CD1 C 133.0245 . 3 219 48 48 PHE N N 115.6412 . 1 220 49 49 MET H H 9.2117 . 1 221 49 49 MET HE H 2.0162 . 1 222 49 49 MET CA C 54.83 . 1 223 49 49 MET CB C 34.1740 . 1 224 49 49 MET CE C 17.1307 . 1 225 49 49 MET N N 123.1046 . 1 226 50 50 LEU H H 8.6448 . 1 227 50 50 LEU HD1 H 1.0620 . 2 228 50 50 LEU HD2 H 0.7460 . 2 229 50 50 LEU CA C 57.5963 . 1 230 50 50 LEU CB C 42.2031 . 1 231 50 50 LEU CD1 C 24.9950 . 2 232 50 50 LEU CD2 C 25.6240 . 2 233 50 50 LEU N N 131.7385 . 1 234 51 51 GLY H H 10.0126 . 1 235 51 51 GLY CA C 45.9098 . 1 236 51 51 GLY N N 118.6287 . 1 237 52 52 LYS H H 7.5724 . 1 238 52 52 LYS CA C 55.2568 . 1 239 52 52 LYS CB C 33.7658 . 1 240 52 52 LYS N N 119.4154 . 1 241 53 53 GLN H H 9.0723 . 1 242 53 53 GLN CA C 57.5736 . 1 243 53 53 GLN CB C 26.6543 . 1 244 53 53 GLN N N 117.1882 . 1 245 54 54 GLU H H 9.4068 . 1 246 54 54 GLU CA C 57.7008 . 1 247 54 54 GLU CB C 31.5533 . 1 248 54 54 GLU N N 117.6781 . 1 249 55 55 VAL H H 6.8385 . 1 250 55 55 VAL HG1 H 0.0919 . 2 251 55 55 VAL HG2 H 0.1110 . 2 252 55 55 VAL CA C 57.8198 . 1 253 55 55 VAL CB C 36.0279 . 1 254 55 55 VAL CG1 C 21.7298 . 2 255 55 55 VAL CG2 C 17.8620 . 2 256 55 55 VAL N N 108.6941 . 1 257 56 56 ILE H H 7.4487 . 1 258 56 56 ILE HD1 H 0.7700 . 1 259 56 56 ILE HG2 H 0.2580 . 1 260 56 56 ILE CA C 62.3288 . 1 261 56 56 ILE CB C 38.7737 . 1 262 56 56 ILE CD1 C 14.4280 . 1 263 56 56 ILE CG2 C 17.5270 . 1 264 56 56 ILE N N 111.8621 . 1 265 57 57 ARG H H 8.6530 . 1 266 57 57 ARG CA C 60.1910 . 1 267 57 57 ARG CB C 31.0430 . 1 268 57 57 ARG N N 124.6315 . 1 269 58 58 GLY H H 9.7032 . 1 270 58 58 GLY CA C 48.0612 . 1 271 58 58 GLY N N 102.18 . 1 272 59 59 TRP H H 7.5565 . 1 273 59 59 TRP HD1 H 6.4020 . 1 274 59 59 TRP CA C 60.1121 . 1 275 59 59 TRP CB C 29.5054 . 1 276 59 59 TRP CD1 C 121.2526 . 1 277 59 59 TRP N N 120.1430 . 1 278 60 60 GLU H H 7.2823 . 1 279 60 60 GLU CA C 61.4312 . 1 280 60 60 GLU CB C 29.7724 . 1 281 60 60 GLU N N 118.5002 . 1 282 61 61 GLU H H 8.4026 . 1 283 61 61 GLU CA C 58.9974 . 1 284 61 61 GLU CB C 30.3832 . 1 285 61 61 GLU N N 114.1452 . 1 286 62 62 GLY H H 7.9519 . 1 287 62 62 GLY CA C 47.6454 . 1 288 62 62 GLY N N 107.0715 . 1 289 63 63 VAL H H 8.7197 . 1 290 63 63 VAL HG1 H 1.1060 . 2 291 63 63 VAL HG2 H 1.0310 . 2 292 63 63 VAL CA C 65.7936 . 1 293 63 63 VAL CB C 31.5381 . 1 294 63 63 VAL CG1 C 22.6650 . 2 295 63 63 VAL CG2 C 23.9208 . 2 296 63 63 VAL N N 120.8858 . 1 297 64 64 ALA H H 7.1352 . 1 298 64 64 ALA HB H 1.5880 . 1 299 64 64 ALA CA C 54.8972 . 1 300 64 64 ALA CB C 19.1777 . 1 301 64 64 ALA N N 117.2813 . 1 302 65 65 GLN H H 7.1648 . 1 303 65 65 GLN CA C 55.7916 . 1 304 65 65 GLN CB C 30.4882 . 1 305 65 65 GLN N N 112.4383 . 1 306 66 66 MET H H 7.9870 . 1 307 66 66 MET HE H 1.9099 . 1 308 66 66 MET CA C 55.5278 . 1 309 66 66 MET CB C 36.0627 . 1 310 66 66 MET CE C 16.9293 . 1 311 66 66 MET N N 122.6616 . 1 312 67 67 SER H H 8.2047 . 1 313 67 67 SER CA C 54.9427 . 1 314 67 67 SER CB C 62.4402 . 1 315 67 67 SER N N 107.8012 . 1 316 68 68 VAL H H 7.6658 . 1 317 68 68 VAL HG1 H 0.8570 . 2 318 68 68 VAL HG2 H 0.8734 . 2 319 68 68 VAL CA C 67.4370 . 1 320 68 68 VAL CB C 31.9871 . 1 321 68 68 VAL CG1 C 21.5710 . 2 322 68 68 VAL CG2 C 23.3168 . 2 323 68 68 VAL N N 119.4253 . 1 324 69 69 GLY H H 8.8659 . 1 325 69 69 GLY CA C 44.8455 . 1 326 69 69 GLY N N 117.1188 . 1 327 70 70 GLN H H 8.6253 . 1 328 70 70 GLN CA C 56.1877 . 1 329 70 70 GLN CB C 30.9652 . 1 330 70 70 GLN N N 123.4315 . 1 331 71 71 ARG H H 8.8148 . 1 332 71 71 ARG CA C 54.2927 . 1 333 71 71 ARG CB C 34.1982 . 1 334 71 71 ARG N N 124.8510 . 1 335 72 72 ALA H H 9.9492 . 1 336 72 72 ALA HB H 1.3080 . 1 337 72 72 ALA CA C 51.5097 . 1 338 72 72 ALA CB C 24.0337 . 1 339 72 72 ALA N N 131.2936 . 1 340 73 73 LYS H H 9.2312 . 1 341 73 73 LYS CA C 55.1608 . 1 342 73 73 LYS CB C 34.8284 . 1 343 73 73 LYS N N 120.9588 . 1 344 74 74 LEU H H 9.9977 . 1 345 74 74 LEU HD1 H 0.7340 . 2 346 74 74 LEU HD2 H 0.7040 . 2 347 74 74 LEU CA C 53.6073 . 1 348 74 74 LEU CB C 44.1998 . 1 349 74 74 LEU CD1 C 25.3110 . 2 350 74 74 LEU CD2 C 25.6269 . 2 351 74 74 LEU N N 130.5629 . 1 352 75 75 THR H H 8.8894 . 1 353 75 75 THR HG2 H 0.8360 . 1 354 75 75 THR CA C 63.6690 . 1 355 75 75 THR CB C 69.1978 . 1 356 75 75 THR CG2 C 21.5510 . 1 357 75 75 THR N N 122.0034 . 1 358 76 76 ILE H H 9.8820 . 1 359 76 76 ILE HD1 H 0.8300 . 1 360 76 76 ILE HG2 H 1.1660 . 1 361 76 76 ILE CA C 61.2864 . 1 362 76 76 ILE CB C 41.7286 . 1 363 76 76 ILE CD1 C 14.8430 . 1 364 76 76 ILE CG2 C 20.6530 . 1 365 76 76 ILE N N 130.0079 . 1 366 77 77 SER H H 8.6377 . 1 367 77 77 SER CA C 58.0818 . 1 368 77 77 SER CB C 62.9678 . 1 369 77 77 SER N N 123.4644 . 1 370 78 78 PRO CA C 66.1641 . 1 371 78 78 PRO CB C 39.84 . 1 372 79 79 ASP H H 8.8239 . 1 373 79 79 ASP CA C 56.7096 . 1 374 79 79 ASP CB C 39.8435 . 1 375 79 79 ASP N N 116.0968 . 1 376 80 80 TYR H H 8.1203 . 1 377 80 80 TYR HD1 H 6.7199 . 3 378 80 80 TYR CA C 58.0383 . 1 379 80 80 TYR CB C 39.4668 . 1 380 80 80 TYR CD1 C 131.3606 . 3 381 80 80 TYR N N 121.1132 . 1 382 81 81 ALA H H 7.8141 . 1 383 81 81 ALA HB H 1.4640 . 1 384 81 81 ALA CA C 52.0889 . 1 385 81 81 ALA CB C 19.8013 . 1 386 81 81 ALA N N 125.8383 . 1 387 82 82 TYR H H 9.3087 . 1 388 82 82 TYR HD1 H 7.0848 . 3 389 82 82 TYR CA C 59.2123 . 1 390 82 82 TYR CB C 38.4200 . 1 391 82 82 TYR CD1 C 132.9783 . 3 392 82 82 TYR N N 122.0959 . 1 393 83 83 GLY H H 8.5460 . 1 394 83 83 GLY CA C 47.2432 . 1 395 83 83 GLY N N 108.4897 . 1 396 84 84 ALA HB H 1.4450 . 1 397 84 84 ALA CA C 53.8710 . 1 398 84 84 ALA CB C 19.7207 . 1 399 85 85 THR H H 7.9528 . 1 400 85 85 THR HG2 H 1.2500 . 1 401 85 85 THR CA C 64.4184 . 1 402 85 85 THR CB C 69.7243 . 1 403 85 85 THR CG2 C 21.8620 . 1 404 85 85 THR N N 109.5891 . 1 405 86 86 GLY H H 7.3560 . 1 406 86 86 GLY CA C 45.5261 . 1 407 86 86 GLY N N 107.1084 . 1 408 87 87 HIS H H 8.8087 . 1 409 87 87 HIS HD2 H 6.5253 . 1 410 87 87 HIS CA C 53.3949 . 1 411 87 87 HIS CB C 32.8489 . 1 412 87 87 HIS CD2 C 118.4186 . 1 413 87 87 HIS N N 122.0641 . 1 414 89 89 GLY CA C 45.6570 . 1 415 90 90 ILE H H 8.1170 . 1 416 90 90 ILE HD1 H 0.6670 . 1 417 90 90 ILE HG2 H 0.8630 . 1 418 90 90 ILE CA C 63.2462 . 1 419 90 90 ILE CB C 42.0337 . 1 420 90 90 ILE CD1 C 12.5810 . 1 421 90 90 ILE CG2 C 17.6870 . 1 422 90 90 ILE N N 118.3170 . 1 423 91 91 ILE H H 8.2720 . 1 424 91 91 ILE HD1 H -0.1620 . 1 425 91 91 ILE HG2 H 0.8960 . 1 426 91 91 ILE CA C 56.8634 . 1 427 91 91 ILE CB C 41.2552 . 1 428 91 91 ILE CD1 C 11.6910 . 1 429 91 91 ILE CG2 C 17.7810 . 1 430 91 91 ILE N N 119.7542 . 1 431 93 93 PRO CA C 63.9787 . 1 432 93 93 PRO CB C 33.7152 . 1 433 94 94 HIS H H 7.9487 . 1 434 94 94 HIS HD2 H 6.9204 . 1 435 94 94 HIS CA C 57.5804 . 1 436 94 94 HIS CB C 28.4174 . 1 437 94 94 HIS CD2 C 119.9108 . 1 438 94 94 HIS N N 116.0572 . 1 439 95 95 ALA H H 7.7248 . 1 440 95 95 ALA HB H 1.2860 . 1 441 95 95 ALA CA C 53.0847 . 1 442 95 95 ALA CB C 21.0739 . 1 443 95 95 ALA N N 122.2453 . 1 444 96 96 THR H H 8.4739 . 1 445 96 96 THR HG2 H 1.0560 . 1 446 96 96 THR CA C 64.0251 . 1 447 96 96 THR CB C 69.8816 . 1 448 96 96 THR CG2 C 21.0910 . 1 449 96 96 THR N N 123.0381 . 1 450 97 97 LEU H H 8.7613 . 1 451 97 97 LEU HD1 H 1.2420 . 2 452 97 97 LEU HD2 H 0.8500 . 2 453 97 97 LEU CA C 53.2839 . 1 454 97 97 LEU CB C 46.8556 . 1 455 97 97 LEU CD1 C 27.5360 . 2 456 97 97 LEU CD2 C 23.6850 . 2 457 97 97 LEU N N 125.1095 . 1 458 98 98 VAL H H 8.7252 . 1 459 98 98 VAL HG1 H 0.8280 . 2 460 98 98 VAL HG2 H 0.9060 . 2 461 98 98 VAL CA C 61.0431 . 1 462 98 98 VAL CB C 34.8593 . 1 463 98 98 VAL CG1 C 21.3250 . 2 464 98 98 VAL CG2 C 21.0603 . 2 465 98 98 VAL N N 121.2844 . 1 466 99 99 PHE H H 9.7282 . 1 467 99 99 PHE HD1 H 7.0419 . 3 468 99 99 PHE CA C 55.5858 . 1 469 99 99 PHE CB C 43.8414 . 1 470 99 99 PHE CD1 C 131.5109 . 3 471 99 99 PHE N N 123.7000 . 1 472 100 100 ASP H H 8.7803 . 1 473 100 100 ASP CA C 53.1775 . 1 474 100 100 ASP CB C 42.7861 . 1 475 100 100 ASP N N 124.5824 . 1 476 101 101 VAL H H 9.5294 . 1 477 101 101 VAL HG1 H 0.7530 . 2 478 101 101 VAL HG2 H 0.7140 . 2 479 101 101 VAL CA C 61.4288 . 1 480 101 101 VAL CB C 35.8915 . 1 481 101 101 VAL CG1 C 21.1210 . 2 482 101 101 VAL CG2 C 22.6720 . 2 483 101 101 VAL N N 126.5389 . 1 484 102 102 GLU H H 9.2930 . 1 485 102 102 GLU CA C 54.3765 . 1 486 102 102 GLU CB C 34.2997 . 1 487 102 102 GLU N N 128.5801 . 1 488 103 103 LEU H H 8.6329 . 1 489 103 103 LEU HD1 H 0.7940 . 2 490 103 103 LEU HD2 H 0.6580 . 2 491 103 103 LEU CA C 54.5292 . 1 492 103 103 LEU CB C 41.8201 . 1 493 103 103 LEU CD1 C 23.2050 . 2 494 103 103 LEU CD2 C 26.1080 . 2 495 103 103 LEU N N 128.4827 . 1 496 104 104 LEU H H 9.0326 . 1 497 104 104 LEU HD1 H 0.6960 . 2 498 104 104 LEU HD2 H 0.8300 . 2 499 104 104 LEU CA C 57.6407 . 1 500 104 104 LEU CB C 43.3727 . 1 501 104 104 LEU CD1 C 26.2520 . 2 502 104 104 LEU CD2 C 22.4860 . 2 503 104 104 LEU N N 128.9078 . 1 504 105 105 LYS H H 7.6510 . 1 505 105 105 LYS CA C 55.8568 . 1 506 105 105 LYS CB C 35.6782 . 1 507 105 105 LYS N N 112.3945 . 1 508 106 106 LEU H H 8.2177 . 1 509 106 106 LEU HD1 H 0.6540 . 2 510 106 106 LEU HD2 H 0.8590 . 2 511 106 106 LEU CA C 53.5283 . 1 512 106 106 LEU CB C 44.7500 . 1 513 106 106 LEU CD1 C 25.7870 . 2 514 106 106 LEU CD2 C 25.7410 . 2 515 106 106 LEU N N 120.7198 . 1 516 107 107 GLU H H 8.9867 . 1 517 107 107 GLU CA C 56.9968 . 1 518 107 107 GLU CB C 33.0306 . 1 519 107 107 GLU N N 127.1747 . 1 stop_ save_ save_Backbone_NH_Order_Parameters _Saveframe_category S2_parameters _Details . 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 1 GLY N 5 0.35950455 0.046980597 1.15E-09 4.32E-11 . . . . . . . . . . 2 VAL N 5 0.77101776 0.009729815 1.4E-09 1.79E-10 . . . . . . . . . . 3 GLN N 2 0.8516 0.0041 1.92E-11 6.48E-12 . . . . . . . . . . 4 VAL N 2 0.8127 0.0034 8.39E-12 4.18E-12 . . . . . . . . . . 7 ILE N 2 0.8579 0.0065 2.62E-11 9.78E-12 . . . . . . . . . . 8 SER N 2 0.8469 0.0039 1.47E-11 5.86E-12 . . . . . . . . . . 10 GLY N 1 0.8288 0.0046 . . . . . . . . . . . . 11 ASP N 1 0.8707 0.0037 . . . . . . . . . . . . 12 GLY N 1 0.8945 0.0055 . . . . . . . . . . . . 15 PHE N 1 0.8097 0.0033 . . . . . . . . . . . . 17 LYS N 2 0.8122 0.0034 1.73E-11 4.5E-12 . . . . . . . . . . 18 ARG N 5 0.79937031 0.010615227 1.53E-09 4.71E-10 . . . . . . . . . . 19 GLY N 5 0.80585624 0.03183977 9.6E-10 4.12E-10 . . . . . . . . . . 20 GLN N 2 0.859 0.0031 2.41E-11 5E-12 . . . . . . . . . . 21 THR N 4 0.8107 0.0038 1.21E-11 4.35E-12 . . . . . . . . . . 22 CYS N 1 0.8487 0.0044 . . . . . . . . . . . . 23 VAL N 2 0.8547 0.0039 6.48E-12 5.67E-12 . . . . . . . . . . 24 VAL N 2 0.8911 0.0045 1.23E-11 8.65E-12 . . . . . . . . . . 25 HIS N 1 0.8779 0.0051 . . . . . . . . . . . . 26 TYR N 1 0.8765 0.0113 . . . . . . . . . . . . 27 THR N 3 0.8586 0.0048 . . . . . . . . . . . . 28 GLY N 3 0.8666 0.0055 . . . . . . . . . . . . 29 MET N 3 0.8667 0.0048 . . . . . . . . . . . . 30 LEU N 2 0.8543 0.0051 1.63E-11 8.19E-12 . . . . . . . . . . 31 GLU N 5 0.80746188 0.040755433 3.82E-10 1.39E-10 . . . . . . . . . . 33 GLY N 5 0.76213752 0.013225783 1.47E-09 2.18E-10 . . . . . . . . . . 34 LYS N 4 0.833 0.0028 2.71E-11 3.95E-12 . . . . . . . . . . 35 LYS N 4 0.8164 0.0039 3.96E-11 5.01E-12 . . . . . . . . . . 36 PHE N 4 0.864 0.0066 1.78E-11 1E-11 . . . . . . . . . . 37 ASP N 3 0.8562 0.0035 . . . . . . . . . . . . 38 SER N 4 0.769 0.0052 1.1E-11 3.71E-12 . . . . . . . . . . 39 SER N 3 0.9132 0.0074 . . . . . . . . . . . . 40 ARG N 1 0.9184 0.0069 . . . . . . . . . . . . 41 ASP N 4 0.8362 0.0099 1.57E-11 8.36E-12 . . . . . . . . . . 42 ARG N 4 0.8287 0.0186 4.67E-11 1.74E-11 . . . . . . . . . . 44 LYS N 4 0.7915 0.0037 3.05E-11 3.49E-12 . . . . . . . . . . 46 PHE N 3 0.8664 0.0042 . . . . . . . . . . . . 47 LYS N 2 0.8044 0.0035 8.63E-12 3.91E-12 . . . . . . . . . . 48 PHE N 2 0.8769 0.0037 1.1E-11 6.71E-12 . . . . . . . . . . 49 MET N 3 0.8476 0.0033 . . . . . . . . . . . . 50 LEU N 2 0.8703 0.004 2.66E-11 7.17E-12 . . . . . . . . . . 51 GLY N 5 0.7975484 0.116620189 8.19E-10 3.91E-10 . . . . . . . . . . 52 LYS N 5 0.8054928 0.012871928 1.24E-09 3.54E-10 . . . . . . . . . . 53 GLN N 5 0.81955848 0.032267576 7.29E-10 1.62E-10 . . . . . . . . . . 54 GLU N 4 0.8448 0.0052 3.75E-11 6.68E-12 . . . . . . . . . . 55 VAL N 4 0.8265 0.0046 1.1E-11 6.32E-12 . . . . . . . . . . 57 ARG N 4 0.886 0.0046 2.22E-11 9.09E-12 . . . . . . . . . . 58 GLY N 3 0.901 0.0071 . . . . . . . . . . . . 59 TRP N 1 0.9209 0.0045 . . . . . . . . . . . . 60 GLU N 3 0.8546 0.0037 . . . . . . . . . . . . 61 GLU N 2 0.8612 0.0037 1.17E-11 6.32E-12 . . . . . . . . . . 62 GLY N 2 0.8714 0.0036 1.81E-11 6.71E-12 . . . . . . . . . . 63 VAL N 4 0.8936 0.0045 1.76E-11 9.67E-12 . . . . . . . . . . 64 ALA N 3 0.8901 0.0036 . . . . . . . . . . . . 65 GLN N 1 0.8526 0.0044 . . . . . . . . . . . . 66 MET N 2 0.8737 0.0038 1.16E-11 6.69E-12 . . . . . . . . . . 67 SER N 3 0.8796 0.0047 . . . . . . . . . . . . 68 VAL N 4 0.8728 0.0038 1.05E-11 6.4E-12 . . . . . . . . . . 69 GLY N 1 0.901 0.0046 . . . . . . . . . . . . 71 ARG N 1 0.8909 0.0047 . . . . . . . . . . . . 73 LYS N 3 0.8456 0.0036 . . . . . . . . . . . . 74 LEU N 2 0.8617 0.0048 1.58E-11 7.89E-12 . . . . . . . . . . 75 THR N 3 0.8286 0.0037 . . . . . . . . . . . . 76 ILE N 1 0.8595 0.005 . . . . . . . . . . . . 79 ASP N 3 0.9135 0.0052 . . . . . . . . . . . . 80 TYR N 1 0.8697 0.0045 . . . . . . . . . . . . 81 ALA N 3 0.8763 0.004 . . . . . . . . . . . . 82 TYR N 3 0.8285 0.055 . . . . . . . . . . . . 83 GLY N 3 0.9205 0.0052 . . . . . . . . . . . . 85 THR N 4 0.7929 0.0059 1.91E-11 5.05E-12 . . . . . . . . . . 86 GLY N 3 0.8757 0.0125 . . . . . . . . . . . . 87 HIS N 1 0.8518 0.007 . . . . . . . . . . . . 90 ILE N 4 0.8283 0.0047 2.56E-11 5.63E-12 . . . . . . . . . . 91 ILE N 4 0.8196 0.0075 2.2E-11 8.72E-12 . . . . . . . . . . 94 HIS N 3 0.889 0.0081 . . . . . . . . . . . . 95 ALA N 3 0.8507 0.0044 . . . . . . . . . . . . 96 THR N 3 0.8116 0.004 . . . . . . . . . . . . 97 LEU N 1 0.8793 0.0049 . . . . . . . . . . . . 98 VAL N 3 0.8495 0.0036 . . . . . . . . . . . . 99 PHE N 3 0.8529 0.0044 . . . . . . . . . . . . 100 ASP N 1 0.8493 0.0051 . . . . . . . . . . . . 101 VAL N 3 0.8544 0.0038 . . . . . . . . . . . . 102 GLU N 1 0.8726 0.0051 . . . . . . . . . . . . 105 LYS N 2 0.8463 0.0032 1.01E-11 4.87E-12 . . . . . . . . . . 106 LEU N 2 0.8352 0.0033 1.72E-11 4.73E-12 . . . . . . . . . . 107 GLU N 5 0.768991 0.016647981 7.12E-10 2.06E-10 . . . . . . . . . . stop_ _Tau_s_value_units s save_ save_Side-chain_methyl_symmetry_axis_order_parameters _Saveframe_category S2_parameters _Details . 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 CG1 . 0.496 0.007 5.48e-11 6.22e-13 . . . . . . . . . . 2 VAL CG2 . 0.524 0.014 9.78e-11 1.51e-12 . . . . . . . . . . 4 VAL CG1 . 0.783 0.012 3.62e-11 6.33e-13 . . . . . . . . . . 7 ILE CD1 . 0.529 0.007 2.71e-11 4.47e-13 . . . . . . . . . . 7 ILE CG2 . 0.729 0.011 3.91e-11 6.25e-13 . . . . . . . . . . 21 THR CG2 . 0.954 0.022 3.96e-11 1.09e-12 . . . . . . . . . . 23 VAL CG2 . 0.829 0.014 3.03e-11 6.89e-13 . . . . . . . . . . 24 VAL CG1 . 0.795 0.015 4.14e-11 8.97e-13 . . . . . . . . . . 24 VAL CG2 . 0.730 0.024 6.53e-11 1.82e-12 . . . . . . . . . . 27 THR CG2 . 0.737 0.014 2.88e-11 7.76e-13 . . . . . . . . . . 29 MET CE . 0.314 0.004 1.11e-11 5.79e-13 . . . . . . . . . . 30 LEU CD1 . 0.589 0.012 5.17e-11 8.36e-13 . . . . . . . . . . 49 MET CE . 0.307 0.002 1.04e-11 9.63e-14 . . . . . . . . . . 50 LEU CD1 . 0.307 0.005 4.87e-11 5.06e-13 . . . . . . . . . . 50 LEU CD2 . 0.383 0.008 3.83e-11 5.60e-13 . . . . . . . . . . 55 VAL CG1 . 0.820 0.026 5.62e-11 1.64e-12 . . . . . . . . . . 55 VAL CG2 . 0.745 0.077 1.40e-10 9.03e-12 . . . . . . . . . . 56 ILE CD1 . 0.726 0.015 1.84e-11 7.95e-13 . . . . . . . . . . 56 ILE CG1 . 0.841 0.018 1.75e-11 8.23e-13 . . . . . . . . . . 63 VAL CG2 . 0.582 0.010 3.42e-11 6.63e-13 . . . . . . . . . . 64 ALA CB . 0.843 0.012 3.68e-11 5.93e-13 . . . . . . . . . . 66 MET CE . 0.898 0.009 8.35e-12 3.88e-13 . . . . . . . . . . 72 ALA CB . 0.866 0.033 1.12e-10 3.00e-12 . . . . . . . . . . 74 LEU CD1 . 0.252 0.013 1.03e-10 1.59e-12 . . . . . . . . . . 74 LEU CD2 . 0.282 0.009 7.40e-11 8.84e-13 . . . . . . . . . . 76 ILE CD1 . 0.629 0.014 1.86e-11 7.31e-13 . . . . . . . . . . 76 ILE CG2 . 0.815 0.132 1.66e-10 1.66e-11 . . . . . . . . . . 85 THR CG2 . 0.358 0.005 6.87e-11 5.31e-13 . . . . . . . . . . 90 ILE CD1 . 0.323 0.005 2.96e-11 4.32e-13 . . . . . . . . . . 90 ILE CG2 . 0.493 0.009 3.46e-11 5.32e-13 . . . . . . . . . . 91 ILE CD1 . 0.369 0.009 3.47e-11 7.15e-13 . . . . . . . . . . 91 ILE CG2 . 0.663 0.020 3.84e-11 1.07e-12 . . . . . . . . . . 95 ALA CB . 0.841 0.025 4.50e-11 1.38e-12 . . . . . . . . . . 96 THR CG2 . 0.875 0.024 5.97e-11 1.53e-12 . . . . . . . . . . 97 LEU CD1 . 0.763 0.134 9.75e-11 1.46e-11 . . . . . . . . . . 97 LEU CD2 . 0.712 0.028 2.92e-11 1.53e-12 . . . . . . . . . . 98 VAL CG2 . 0.749 0.012 4.20e-11 7.00e-13 . . . . . . . . . . 101 VAL CG2 . 0.617 0.014 4.90e-11 9.89e-13 . . . . . . . . . . 103 LEU CD1 . 0.760 0.018 5.27e-11 1.18e-12 . . . . . . . . . . 104 LEU CD1 . 0.582 0.027 3.37e-11 1.76e-12 . . . . . . . . . . 104 LEU CD2 . 0.537 0.011 4.03e-11 7.01e-13 . . . . . . . . . . 106 LEU CD2 . 0.533 0.048 4.27e-11 3.29e-12 . . . . . . . . . . stop_ _Tau_s_value_units s save_ save_Side-chain_aromatic_order_parameters _Saveframe_category S2_parameters _Details . 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 0.749 0.050222405 2.03E-09 1.60E-09 . . . . . . . . . . 25 HIS CD2 1 0.805 0.042 1.00E-14 5.95E-21 . . . . . . . . . . 46 PHE CD1 5 0.62748 0.011661904 7.98E-10 4.76E-11 . . . . . . . . . . 48 PHE CD1 5 0.894916 0.026 6.99E-10 1.48E-10 . . . . . . . . . . 59 TRP CD1 5 0.50451 0.0560803 5.34E-10 7.32E-11 . . . . . . . . . . 80 TYR CD1 5 0.477972 0.010630146 7.23E-10 2.14E-11 . . . . . . . . . . 82 TYR CD1 5 0.676033 0.101524628 3.14E-09 2.58E-09 . . . . . . . . . . 94 HIS CD2 5 0.618816 0.065368188 5.75E-10 1.43E-10 . . . . . . . . . . 99 PHE CD1 5 0.692652 0.023430749 1.12E-09 1.83E-10 . . . . . . . . . . stop_ _Tau_s_value_units s save_