data_17047 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone dynamics of Tryptophan repressor A77V mutant protein in holo-form ; _BMRB_accession_number 17047 _BMRB_flat_file_name bmr17047.str _Entry_type original _Submission_date 2010-07-06 _Accession_date 2010-07-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Goel Anupam . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 S2_parameters 1 spectral_density_values 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 87 "13C chemical shifts" 187 "15N chemical shifts" 88 "T1 relaxation values" 82 "T2 relaxation values" 82 "order parameters" 79 "spectral density values" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-16 update BMRB 'Tau f and s units set to ps' 2011-03-02 update BMRB 'Tau e units changed from ns to ps' 2010-09-23 update BMRB 'update entry citation' 2010-08-20 update BMRB 'update entry citation' 2010-08-09 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17010 'Wild Type Tryptophan Repressor' 17012 'mutant L75F Tryptophan Repressor' 17013 'mutant A77V Tryptophan Repressor' 17041 'Tryptophan repressor protein in holo-form' 17046 'Tryptophan repressor L75F mutant in holo-form' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone amide dynamics studies of Apo-L75F-TrpR, a temperature-sensitive mutant of the tryptophan repressor protein (TrpR): comparison with the (15)N NMR relaxation profiles of wild-type and A77V mutant Apo-TrpR repressors.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20718459 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Goel Anupam . . 2 Tripet Brian P. . 3 Tyler Robert C. . 4 Nebert Lucas D. . 5 Copie Valerie . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 49 _Journal_issue 37 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8006 _Page_last 8019 _Year 2010 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_reference_citation _Saveframe_category citation _Citation_full . _Citation_title 'Backbone amide dynamics studies of apo-L75F-TrpR, a temperature sensitive mutant of the tryptophan repressor protein (TrpR): comparison with the 15N NMR relaxation profiles of wild type and A77V mutant apo-TrpR repressors' _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Goel Anupam . . 2 Tripet Brian P. . 3 Copie Valerie . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'holoTrpR dimer A77V variant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label subunit $TrpR_A77V L-Tryptophan $entity_TRP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TrpR_A77V _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TrpR_A77V _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Regulation of intracellular L-Trp concentrations by repressing the trp operon even at minimal concentrations' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; HHHHHHAQQSPYSAAMAEQR HQEWLRFVDLLKNAYQNDLH LPLLNLMLTPDEREALGTRV RIVEELLRGEMSQRELKNEL GVGIATITRGSNSLKAAPVE LRQWLEEVLLKSD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 HIS 2 -3 HIS 3 -2 HIS 4 -1 HIS 5 0 HIS 6 1 HIS 7 2 ALA 8 3 GLN 9 4 GLN 10 5 SER 11 6 PRO 12 7 TYR 13 8 SER 14 9 ALA 15 10 ALA 16 11 MET 17 12 ALA 18 13 GLU 19 14 GLN 20 15 ARG 21 16 HIS 22 17 GLN 23 18 GLU 24 19 TRP 25 20 LEU 26 21 ARG 27 22 PHE 28 23 VAL 29 24 ASP 30 25 LEU 31 26 LEU 32 27 LYS 33 28 ASN 34 29 ALA 35 30 TYR 36 31 GLN 37 32 ASN 38 33 ASP 39 34 LEU 40 35 HIS 41 36 LEU 42 37 PRO 43 38 LEU 44 39 LEU 45 40 ASN 46 41 LEU 47 42 MET 48 43 LEU 49 44 THR 50 45 PRO 51 46 ASP 52 47 GLU 53 48 ARG 54 49 GLU 55 50 ALA 56 51 LEU 57 52 GLY 58 53 THR 59 54 ARG 60 55 VAL 61 56 ARG 62 57 ILE 63 58 VAL 64 59 GLU 65 60 GLU 66 61 LEU 67 62 LEU 68 63 ARG 69 64 GLY 70 65 GLU 71 66 MET 72 67 SER 73 68 GLN 74 69 ARG 75 70 GLU 76 71 LEU 77 72 LYS 78 73 ASN 79 74 GLU 80 75 LEU 81 76 GLY 82 77 VAL 83 78 GLY 84 79 ILE 85 80 ALA 86 81 THR 87 82 ILE 88 83 THR 89 84 ARG 90 85 GLY 91 86 SER 92 87 ASN 93 88 SER 94 89 LEU 95 90 LYS 96 91 ALA 97 92 ALA 98 93 PRO 99 94 VAL 100 95 GLU 101 96 LEU 102 97 ARG 103 98 GLN 104 99 TRP 105 100 LEU 106 101 GLU 107 102 GLU 108 103 VAL 109 104 LEU 110 105 LEU 111 106 LYS 112 107 SER 113 108 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 17010 apo-TrpR 94.69 108 99.07 99.07 6.30e-69 BMRB 17012 apo-L75F-TrpR 94.69 108 98.13 98.13 1.52e-68 BMRB 17013 apo-A77V-TrpR 94.69 108 100.00 100.00 1.54e-69 BMRB 17041 TrpR 100.00 113 99.12 99.12 4.47e-74 BMRB 17046 TrpR_L75F 100.00 113 98.23 98.23 9.71e-74 BMRB 2040 "trp repressor" 94.69 107 98.13 99.07 2.49e-68 BMRB 2042 "trp repressor" 94.69 107 98.13 99.07 2.49e-68 BMRB 2043 "trp repressor" 94.69 107 98.13 99.07 2.49e-68 BMRB 2074 "trp repressor" 94.69 107 98.13 99.07 2.49e-68 BMRB 2173 "trp repressor" 94.69 107 98.13 99.07 2.49e-68 BMRB 2209 "trp repressor" 94.69 107 98.13 99.07 2.49e-68 BMRB 2764 "trp repressor" 94.69 107 98.13 99.07 2.49e-68 BMRB 441 "trp repressor" 94.69 107 99.07 99.07 6.11e-69 BMRB 442 "trp repressor" 94.69 107 99.07 99.07 6.11e-69 PDB 1CO0 "Nmr Study Of Trp Repressor-Mtr Operator Dna Complex" 94.69 107 99.07 99.07 6.11e-69 PDB 1JHG "Trp Repressor Mutant V58i" 89.38 101 98.02 99.01 1.86e-63 PDB 1MI7 "Crystal Structure Of Domain Swapped Trp Aporepressor In 30%(VV) Isopropanol" 94.69 107 99.07 99.07 6.11e-69 PDB 1RCS "Nmr Study Of Trp Repressor-Operator Dna Complex" 92.92 105 99.05 99.05 2.34e-67 PDB 1TRO "Crystal Structure Of Trp Repressor Operator Complex At Atomic Resolution" 94.69 108 98.13 99.07 2.36e-68 PDB 1TRR "Tandem Binding In Crystals Of A Trp RepressorOPERATOR HALF- Site Complex" 94.69 107 98.13 99.07 2.49e-68 PDB 1WRP "Flexibility Of The Dna-binding Domains Of Trp Repressor" 94.69 107 99.07 99.07 6.11e-69 PDB 1WRS "Nmr Study Of Holo Trp Repressor" 92.92 105 99.05 99.05 2.34e-67 PDB 1WRT "Nmr Study Of Apo Trp Repressor" 92.92 105 99.05 99.05 2.34e-67 PDB 1ZT9 "E. Coli Trp Repressor, Tetragonal Crystal Form" 94.69 107 99.07 99.07 6.11e-69 PDB 2OZ9 "E. Coli Trp Holorepressor, Orthorhombic Crystal Form" 94.69 107 99.07 99.07 6.11e-69 PDB 2XDI "Tryptophan Repressor With L75f Mutation In Its Apo Form (no L-tryptophan Bound)" 94.69 107 98.13 98.13 1.54e-68 PDB 3SSW "E. Coli Trp Aporepressor" 94.69 107 99.07 99.07 6.11e-69 PDB 3SSX "E. Coli Trp Aporeporessor L75f Mutant" 94.69 107 98.13 98.13 1.54e-68 PDB 3WRP "Flexibility Of The Dna-Binding Domains Of Trp Repressor" 94.69 108 99.07 99.07 6.30e-69 DBJ BAB38774 "regulator for trp operon and aroH [Escherichia coli O157:H7 str. Sakai]" 94.69 108 99.07 99.07 6.30e-69 DBJ BAE78382 "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli str. K12 substr. W3110]" 94.69 108 99.07 99.07 6.30e-69 DBJ BAG80193 "tryptophan operon repressor [Escherichia coli SE11]" 94.69 108 99.07 99.07 6.30e-69 DBJ BAI28718 "DNA-binding transcriptional repressor TrpR, tryptophan-binding [Escherichia coli O26:H11 str. 11368]" 94.69 108 99.07 99.07 6.30e-69 DBJ BAI33927 "DNA-binding transcriptional repressor TrpR, tryptophan-binding [Escherichia coli O103:H2 str. 12009]" 94.69 108 99.07 99.07 6.30e-69 EMBL CAP78881 "Trp operon repressor [Escherichia coli LF82]" 94.69 108 98.13 99.07 1.63e-68 EMBL CAQ34751 "TrpR transcriptional repressor [Escherichia coli BL21(DE3)]" 94.69 108 99.07 99.07 6.30e-69 EMBL CAQ91905 "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia fergusonii ATCC 35469]" 92.92 108 99.05 99.05 5.95e-67 EMBL CAR01357 "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli IAI1]" 94.69 108 99.07 99.07 6.30e-69 EMBL CAR06215 "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli S88]" 94.69 108 98.13 99.07 1.63e-68 GB AAA72140 "trp operon repressor protein (trpR) [Escherichia coli]" 94.69 108 99.07 99.07 6.30e-69 GB AAA97289 "CG Site No. 68; alternate gene name Rtry [Escherichia coli str. K-12 substr. MG1655]" 94.69 108 99.07 99.07 6.30e-69 GB AAC77346 "transcriptional repressor, tryptophan-binding [Escherichia coli str. K-12 substr. MG1655]" 94.69 108 99.07 99.07 6.30e-69 GB AAG59573 "regulator for trp operon and aroH; trp aporepressor [Escherichia coli O157:H7 str. EDL933]" 94.69 108 99.07 99.07 6.30e-69 GB AAN45839 "regulator for trp operon and aroH; trp aporepressor [Shigella flexneri 2a str. 301]" 94.69 108 99.07 99.07 6.30e-69 REF NP_313378 "Trp operon repressor [Escherichia coli O157:H7 str. Sakai]" 94.69 108 99.07 99.07 6.30e-69 REF NP_418810 "transcriptional repressor, tryptophan-binding [Escherichia coli str. K-12 substr. MG1655]" 94.69 108 99.07 99.07 6.30e-69 REF NP_710132 "Trp operon repressor [Shigella flexneri 2a str. 301]" 94.69 108 99.07 99.07 6.30e-69 REF WP_000068670 "MULTISPECIES: Trp operon repressor [Escherichia]" 94.69 108 98.13 99.07 2.36e-68 REF WP_000068671 "MULTISPECIES: Trp operon repressor [Escherichia]" 94.69 108 97.20 98.13 2.80e-67 SP A1AJW2 "RecName: Full=Trp operon repressor" 94.69 108 98.13 99.07 1.63e-68 SP A7ZVT5 "RecName: Full=Trp operon repressor" 94.69 108 99.07 99.07 6.30e-69 SP A8A8C2 "RecName: Full=Trp operon repressor" 94.69 108 99.07 99.07 6.30e-69 SP B1IS26 "RecName: Full=Trp operon repressor" 94.69 108 99.07 99.07 6.30e-69 SP B1LEK0 "RecName: Full=Trp operon repressor" 93.81 108 97.17 98.11 1.69e-66 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_TRP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common TRYPTOPHAN _BMRB_code TRP _PDB_code TRP _Standard_residue_derivative . _Molecular_mass 204.225 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? NE1 NE1 N . 0 . ? CE2 CE2 C . 0 . ? CE3 CE3 C . 0 . ? CZ2 CZ2 C . 0 . ? CZ3 CZ3 C . 0 . ? CH2 CH2 C . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HE1 HE1 H . 0 . ? HE3 HE3 H . 0 . ? HZ2 HZ2 H . 0 . ? HZ3 HZ3 H . 0 . ? HH2 HH2 H . 0 . ? HXT HXT 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 N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 NE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 CE3 ? ? SING NE1 CE2 ? ? SING NE1 HE1 ? ? SING CE2 CZ2 ? ? DOUB CE3 CZ3 ? ? SING CE3 HE3 ? ? DOUB CZ2 CH2 ? ? SING CZ2 HZ2 ? ? SING CZ3 CH2 ? ? SING CZ3 HZ3 ? ? SING CH2 HH2 ? ? SING OXT HXT ? ? stop_ save_ ############# # Ligands # ############# save_TRP _Saveframe_category ligand _Mol_type non-polymer _Name_common TRYPTOPHAN _Molecular_mass 204.225 _Details . _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 $TrpR_A77V 'E. coli' 562 Bacteria . Escherichia coli 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 $TrpR_A77V 'recombinant technology' . Escherichia coli K12 pJPR2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_CSA _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TrpR_A77V 1 mM '[U-100% 13C; U-100% 15N]' $entity_TRP 5 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' PMSF 0.1 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ save_sample_relax _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TrpR_A77V 1 mM '[U-100% 13C; U-100% 15N]' $entity_TRP 5 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' PMSF 0.1 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_ModelFree _Saveframe_category software _Name ModelFree _Version . loop_ _Vendor _Address _Electronic_address Palmer . . stop_ loop_ _Task 'data analysis' 'geometry optimization' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_CSA save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_CSA save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_CSA save_ save_2D_15N_T1_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N T1' _Sample_label $sample_relax save_ save_2D_15N_T2_interleaved_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N T2 interleaved' _Sample_label $sample_relax save_ save_2D_15N_{1H}_nOe_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N {1H} nOe' _Sample_label $sample_relax save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.001 . M pH 5.7 . pH pressure 1 . atm temperature 318 . 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 DSS H 1 'methyl protons' ppm 0.00 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 '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_CSA stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name subunit _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 2 7 ALA CA C 54.66 0.03 1 2 2 7 ALA CB C 19.20 0.08 1 3 3 8 GLN H H 8.28 0.01 1 4 3 8 GLN CA C 56.57 0.71 1 5 3 8 GLN CB C 29.88 0.13 1 6 3 8 GLN N N 119.78 0.01 1 7 4 9 GLN H H 8.45 0.01 1 8 4 9 GLN CA C 56.24 0.18 1 9 4 9 GLN CB C 29.97 0.20 1 10 4 9 GLN N N 121.98 0.01 1 11 5 10 SER H H 8.36 0.01 1 12 5 10 SER CA C 56.14 0.01 1 13 5 10 SER CB C 63.76 0.01 1 14 5 10 SER N N 118.08 0.01 1 15 6 11 PRO CA C 63.93 0.19 1 16 6 11 PRO CB C 32.10 0.03 1 17 7 12 TYR H H 7.93 0.01 1 18 7 12 TYR CA C 58.17 0.15 1 19 7 12 TYR CB C 38.97 0.21 1 20 7 12 TYR N N 118.98 0.01 1 21 8 13 SER H H 7.92 0.01 1 22 8 13 SER CA C 58.79 0.20 1 23 8 13 SER CB C 64.20 0.18 1 24 8 13 SER N N 117.18 0.01 1 25 9 14 ALA H H 8.33 0.01 1 26 9 14 ALA CA C 54.18 0.10 1 27 9 14 ALA CB C 19.11 0.13 1 28 9 14 ALA N N 126.18 0.01 1 29 10 15 ALA H H 8.09 0.01 1 30 10 15 ALA CA C 54.04 0.13 1 31 10 15 ALA CB C 18.94 0.05 1 32 10 15 ALA N N 121.38 0.01 1 33 11 16 MET H H 7.99 0.01 1 34 11 16 MET CA C 56.92 0.17 1 35 11 16 MET CB C 32.79 0.06 1 36 11 16 MET N N 118.28 0.01 1 37 12 17 ALA H H 8.11 0.01 1 38 12 17 ALA CA C 54.66 0.18 1 39 12 17 ALA CB C 18.94 0.01 1 40 12 17 ALA N N 122.98 0.01 1 41 13 18 GLU H H 8.19 0.01 1 42 13 18 GLU CA C 52.84 11.50 1 43 13 18 GLU CB C 29.66 0.06 1 44 13 18 GLU N N 119.18 0.03 1 45 14 19 GLN H H 8.19 0.01 1 46 14 19 GLN CA C 59.06 0.06 1 47 14 19 GLN CB C 28.76 0.01 1 48 14 19 GLN N N 120.68 0.01 1 49 15 20 ARG H H 8.37 0.01 1 50 15 20 ARG CA C 59.46 0.65 1 51 15 20 ARG CB C 31.59 0.94 1 52 15 20 ARG N N 117.88 0.01 1 53 16 21 HIS H H 7.68 0.01 1 54 16 21 HIS CA C 56.17 0.36 1 55 16 21 HIS CB C 32.18 4.66 1 56 16 21 HIS N N 117.28 0.03 1 57 17 22 GLN H H 8.37 0.01 1 58 17 22 GLN CA C 58.93 0.21 1 59 17 22 GLN CB C 29.35 0.65 1 60 17 22 GLN N N 118.18 0.01 1 61 18 23 GLU H H 8.48 0.01 1 62 18 23 GLU CA C 59.55 0.31 1 63 18 23 GLU CB C 29.42 0.43 1 64 18 23 GLU N N 120.18 0.01 1 65 19 24 TRP H H 8.13 0.01 1 66 19 24 TRP CA C 59.51 0.01 1 67 19 24 TRP CB C 29.31 0.01 1 68 19 24 TRP N N 122.18 0.01 1 69 20 25 LEU CA C 57.72 0.04 1 70 20 25 LEU CB C 40.97 0.01 1 71 21 26 ARG H H 7.95 0.01 1 72 21 26 ARG CA C 59.95 0.27 1 73 21 26 ARG CB C 30.21 0.12 1 74 21 26 ARG N N 119.68 0.01 1 75 22 27 PHE H H 7.81 0.01 1 76 22 27 PHE CA C 62.38 0.17 1 77 22 27 PHE CB C 37.71 0.16 1 78 22 27 PHE N N 120.18 0.01 1 79 23 28 VAL H H 7.81 0.01 1 80 23 28 VAL CA C 67.00 0.11 1 81 23 28 VAL CB C 31.41 0.17 1 82 23 28 VAL N N 119.28 0.01 1 83 24 29 ASP H H 8.06 0.01 1 84 24 29 ASP CA C 57.54 0.18 1 85 24 29 ASP CB C 41.87 0.22 1 86 24 29 ASP N N 121.28 0.01 1 87 25 30 LEU H H 8.15 0.01 1 88 25 30 LEU CA C 57.99 0.01 1 89 25 30 LEU CB C 42.75 0.01 1 90 25 30 LEU N N 123.98 0.01 1 91 26 31 LEU H H 8.22 0.01 1 92 26 31 LEU CA C 57.61 0.10 1 93 26 31 LEU CB C 40.79 0.09 1 94 26 31 LEU N N 119.28 0.01 1 95 27 32 LYS H H 7.53 0.01 1 96 27 32 LYS CA C 60.30 0.29 1 97 27 32 LYS CB C 32.63 0.15 1 98 27 32 LYS N N 120.68 0.01 1 99 28 33 ASN H H 7.74 0.01 1 100 28 33 ASN CA C 56.09 0.22 1 101 28 33 ASN CB C 39.20 0.09 1 102 28 33 ASN N N 116.58 0.01 1 103 29 34 ALA H H 8.94 0.01 1 104 29 34 ALA CA C 55.90 0.19 1 105 29 34 ALA CB C 18.02 0.13 1 106 29 34 ALA N N 126.08 0.01 1 107 30 35 TYR H H 8.45 0.01 1 108 30 35 TYR CA C 62.01 0.21 1 109 30 35 TYR CB C 38.40 0.19 1 110 30 35 TYR N N 119.18 0.01 1 111 31 36 GLN H H 7.43 0.01 1 112 31 36 GLN CA C 58.29 0.19 1 113 31 36 GLN CB C 28.77 0.14 1 114 31 36 GLN N N 116.98 0.01 1 115 32 37 ASN H H 7.36 0.01 1 116 32 37 ASN CA C 53.42 0.17 1 117 32 37 ASN CB C 40.67 0.20 1 118 32 37 ASN N N 115.48 0.01 1 119 33 38 ASP H H 7.94 0.01 1 120 33 38 ASP CA C 56.43 0.31 1 121 33 38 ASP CB C 39.92 0.40 1 122 33 38 ASP N N 116.98 0.01 1 123 34 39 LEU H H 8.43 0.27 1 124 34 39 LEU CA C 53.82 0.11 1 125 34 39 LEU CB C 40.65 5.94 1 126 34 39 LEU N N 118.08 1.13 1 127 35 40 HIS H H 9.09 0.01 1 128 35 40 HIS CA C 59.85 0.15 1 129 35 40 HIS CB C 39.17 14.64 1 130 35 40 HIS N N 120.88 0.01 1 131 36 41 LEU H H 7.47 0.01 1 132 36 41 LEU CA C 59.70 0.01 1 133 36 41 LEU CB C 37.67 0.01 1 134 36 41 LEU N N 119.38 0.01 1 135 37 42 PRO CA C 65.74 0.15 1 136 37 42 PRO CB C 31.36 0.12 1 137 38 43 LEU H H 8.03 0.01 1 138 38 43 LEU CA C 58.86 0.19 1 139 38 43 LEU CB C 41.76 0.21 1 140 38 43 LEU N N 119.68 0.01 1 141 39 44 LEU H H 8.92 0.01 1 142 39 44 LEU CA C 58.64 0.21 1 143 39 44 LEU CB C 41.95 0.14 1 144 39 44 LEU N N 120.78 0.01 1 145 40 45 ASN H H 8.21 0.01 1 146 40 45 ASN CA C 55.26 0.18 1 147 40 45 ASN CB C 38.13 0.05 1 148 40 45 ASN N N 117.98 0.01 1 149 41 46 LEU H H 7.77 0.01 1 150 41 46 LEU CA C 58.63 0.14 1 151 41 46 LEU CB C 39.86 4.37 1 152 41 46 LEU N N 118.98 0.01 1 153 42 47 MET H H 8.70 0.01 1 154 42 47 MET CA C 56.48 0.20 1 155 42 47 MET CB C 32.65 0.01 1 156 42 47 MET N N 114.38 0.01 1 157 43 48 LEU H H 7.64 0.01 1 158 43 48 LEU CA C 54.04 0.01 1 159 43 48 LEU CB C 44.70 0.01 1 160 43 48 LEU N N 115.68 0.01 1 161 45 50 PRO CA C 65.97 0.35 1 162 45 50 PRO CB C 32.04 0.05 1 163 46 51 ASP H H 7.99 0.01 1 164 46 51 ASP CA C 56.75 0.22 1 165 46 51 ASP CB C 40.48 0.16 1 166 46 51 ASP N N 114.58 0.01 1 167 47 52 GLU H H 7.82 0.01 1 168 47 52 GLU CA C 59.04 0.12 1 169 47 52 GLU CB C 30.01 0.05 1 170 47 52 GLU N N 122.68 0.01 1 171 48 53 ARG H H 7.60 0.01 1 172 48 53 ARG CA C 60.80 0.12 1 173 48 53 ARG CB C 30.49 0.06 1 174 48 53 ARG N N 117.28 0.01 1 175 49 54 GLU H H 7.72 0.01 1 176 49 54 GLU CA C 59.59 0.20 1 177 49 54 GLU CB C 26.63 5.28 1 178 49 54 GLU N N 117.28 0.01 1 179 50 55 ALA H H 8.06 0.01 1 180 50 55 ALA CA C 55.34 0.04 1 181 50 55 ALA CB C 17.81 0.06 1 182 50 55 ALA N N 121.98 0.01 1 183 51 56 LEU H H 8.11 0.01 1 184 51 56 LEU CA C 58.80 0.01 1 185 51 56 LEU CB C 41.06 0.01 1 186 51 56 LEU N N 118.68 0.01 1 187 52 57 GLY H H 8.04 0.01 1 188 52 57 GLY N N 133.98 0.01 1 189 54 59 ARG H H 8.68 0.01 1 190 54 59 ARG CA C 60.94 0.12 1 191 54 59 ARG CB C 30.75 0.17 1 192 54 59 ARG N N 121.68 0.01 1 193 55 60 VAL H H 7.80 0.01 1 194 55 60 VAL CA C 67.50 0.23 1 195 55 60 VAL CB C 31.86 0.20 1 196 55 60 VAL N N 117.98 0.03 1 197 56 61 ARG H H 7.17 0.01 1 198 56 61 ARG CA C 58.33 0.01 1 199 56 61 ARG CB C 28.87 0.01 1 200 56 61 ARG N N 118.78 0.01 1 201 58 63 VAL H H 8.47 0.01 1 202 58 63 VAL CA C 68.19 0.27 1 203 58 63 VAL CB C 31.89 0.07 1 204 58 63 VAL N N 118.58 0.01 1 205 59 64 GLU H H 8.77 0.01 1 206 59 64 GLU CA C 60.62 0.19 1 207 59 64 GLU CB C 30.24 0.12 1 208 59 64 GLU N N 118.88 0.01 1 209 60 65 GLU H H 8.30 0.01 1 210 60 65 GLU CA C 57.83 0.28 1 211 60 65 GLU CB C 29.47 0.23 1 212 60 65 GLU N N 114.78 0.01 1 213 61 66 LEU H H 9.07 0.01 1 214 61 66 LEU CA C 58.19 0.25 1 215 61 66 LEU CB C 42.25 0.62 1 216 61 66 LEU N N 124.48 0.01 1 217 62 67 LEU H H 8.26 0.01 1 218 62 67 LEU CA C 53.91 6.47 1 219 62 67 LEU CB C 42.55 0.02 1 220 62 67 LEU N N 119.18 0.01 1 221 63 68 ARG H H 8.37 0.01 1 222 63 68 ARG CA C 59.48 0.01 1 223 63 68 ARG CB C 30.65 0.01 1 224 63 68 ARG N N 119.48 0.01 1 225 64 69 GLY H H 7.64 0.01 1 226 64 69 GLY CA C 45.02 0.07 1 227 64 69 GLY N N 132.18 0.01 1 228 65 70 GLU H H 8.61 0.01 1 229 65 70 GLU CA C 57.75 0.15 1 230 65 70 GLU CB C 31.68 0.13 1 231 65 70 GLU N N 120.98 0.01 1 232 66 71 MET H H 8.67 0.01 1 233 66 71 MET CA C 56.28 0.22 1 234 66 71 MET CB C 35.67 0.15 1 235 66 71 MET N N 118.88 0.01 1 236 67 72 SER H H 8.82 0.01 1 237 67 72 SER CA C 57.45 0.06 1 238 67 72 SER CB C 65.24 0.18 1 239 67 72 SER N N 118.58 0.01 1 240 68 73 GLN CA C 60.83 0.01 1 241 68 73 GLN CB C 28.48 0.01 1 242 68 73 GLN N N 120.18 0.01 1 243 69 74 ARG CA C 59.73 0.12 1 244 69 74 ARG CB C 30.54 0.04 1 245 70 75 GLU H H 7.62 0.01 1 246 70 75 GLU CA C 59.45 0.04 1 247 70 75 GLU CB C 30.42 0.13 1 248 70 75 GLU N N 119.28 0.01 1 249 71 76 LEU H H 8.45 0.01 1 250 71 76 LEU CA C 58.19 0.01 1 251 71 76 LEU CB C 42.65 0.01 1 252 71 76 LEU N N 121.28 0.01 1 253 73 78 ASN CA C 55.78 0.11 1 254 73 78 ASN CB C 38.93 0.17 1 255 74 79 GLU H H 8.49 0.01 1 256 74 79 GLU CA C 58.93 0.16 1 257 74 79 GLU CB C 30.16 0.11 1 258 74 79 GLU N N 119.78 0.01 1 259 75 80 LEU H H 8.07 0.01 1 260 75 80 LEU CA C 55.12 0.16 1 261 75 80 LEU CB C 43.75 0.22 1 262 75 80 LEU N N 113.88 0.01 1 263 76 81 GLY H H 7.94 0.01 1 264 76 81 GLY CA C 47.42 0.13 1 265 76 81 GLY N N 108.48 0.01 1 266 77 82 VAL H H 7.08 0.01 1 267 77 82 VAL CA C 58.60 0.30 1 268 77 82 VAL CB C 34.92 0.26 1 269 77 82 VAL N N 109.68 0.01 1 270 78 83 GLY H H 8.28 0.01 1 271 78 83 GLY CA C 44.90 0.01 1 272 78 83 GLY N N 105.98 0.04 1 273 84 89 ARG H H 7.81 0.01 1 274 84 89 ARG CA C 59.75 0.01 1 275 84 89 ARG CB C 29.41 0.01 1 276 84 89 ARG N N 121.68 0.01 1 277 85 90 GLY H H 7.50 0.01 1 278 85 90 GLY CA C 47.46 0.17 1 279 85 90 GLY N N 109.18 0.01 1 280 86 91 SER H H 8.32 0.01 1 281 86 91 SER CA C 61.66 0.01 1 282 86 91 SER CB C 63.03 0.01 1 283 86 91 SER N N 116.18 0.01 1 284 88 93 SER CB C 62.75 0.11 1 285 89 94 LEU H H 8.34 0.01 1 286 89 94 LEU CA C 58.21 0.12 1 287 89 94 LEU CB C 42.62 0.12 1 288 89 94 LEU N N 123.78 0.01 1 289 90 95 LYS H H 7.82 0.01 1 290 90 95 LYS CA C 59.41 0.13 1 291 90 95 LYS CB C 32.55 0.01 1 292 90 95 LYS N N 117.98 0.01 1 293 91 96 ALA H H 7.12 0.01 1 294 91 96 ALA CA C 52.05 0.11 1 295 91 96 ALA CB C 19.68 0.20 1 296 91 96 ALA N N 118.18 0.01 1 297 92 97 ALA H H 7.34 0.01 1 298 92 97 ALA CA C 50.66 0.01 1 299 92 97 ALA CB C 17.78 0.01 1 300 92 97 ALA N N 123.08 0.01 1 301 93 98 PRO CA C 63.03 0.20 1 302 93 98 PRO CB C 32.30 0.16 1 303 94 99 VAL H H 8.83 0.01 1 304 94 99 VAL CA C 66.62 0.12 1 305 94 99 VAL CB C 31.24 1.47 1 306 94 99 VAL N N 124.98 0.01 1 307 95 100 GLU H H 9.70 0.01 1 308 95 100 GLU CA C 60.20 0.16 1 309 95 100 GLU CB C 28.86 0.14 1 310 95 100 GLU N N 118.88 0.01 1 311 96 101 LEU H H 7.29 0.01 1 312 96 101 LEU CA C 57.50 0.01 1 313 96 101 LEU CB C 42.26 0.01 1 314 96 101 LEU N N 117.18 0.01 1 315 97 102 ARG H H 8.00 0.01 1 316 97 102 ARG CA C 61.60 0.14 1 317 97 102 ARG CB C 30.37 0.13 1 318 97 102 ARG N N 119.38 0.01 1 319 98 103 GLN H H 8.74 0.01 1 320 98 103 GLN CA C 59.29 0.08 1 321 98 103 GLN CB C 28.85 0.16 1 322 98 103 GLN N N 116.08 0.01 1 323 99 104 TRP H H 7.50 0.01 1 324 99 104 TRP CA C 62.08 0.29 1 325 99 104 TRP CB C 28.77 0.21 1 326 99 104 TRP N N 121.28 0.01 1 327 100 105 LEU H H 8.88 0.01 1 328 100 105 LEU CA C 57.94 0.20 1 329 100 105 LEU CB C 42.92 0.13 1 330 100 105 LEU N N 117.38 0.01 1 331 101 106 GLU H H 8.02 0.01 1 332 101 106 GLU CA C 60.32 0.20 1 333 101 106 GLU CB C 29.83 0.08 1 334 101 106 GLU N N 117.18 0.01 1 335 102 107 GLU H H 7.44 0.01 1 336 102 107 GLU CA C 59.32 0.08 1 337 102 107 GLU CB C 29.89 0.18 1 338 102 107 GLU N N 117.98 0.01 1 339 103 108 VAL H H 7.97 0.01 1 340 103 108 VAL CA C 64.58 0.17 1 341 103 108 VAL CB C 32.34 0.22 1 342 103 108 VAL N N 113.18 0.01 1 343 104 109 LEU H H 8.40 0.01 1 344 104 109 LEU CA C 56.45 0.17 1 345 104 109 LEU CB C 42.76 0.19 1 346 104 109 LEU N N 117.28 0.01 1 347 105 110 LEU H H 7.06 0.01 1 348 105 110 LEU CA C 55.28 0.14 1 349 105 110 LEU CB C 41.34 0.01 1 350 105 110 LEU N N 114.98 0.01 1 351 106 111 LYS H H 7.21 0.01 1 352 106 111 LYS CA C 56.67 0.11 1 353 106 111 LYS CB C 32.75 0.02 1 354 106 111 LYS N N 119.18 0.01 1 355 107 112 SER H H 8.13 0.01 1 356 107 112 SER CA C 58.23 0.17 1 357 107 112 SER CB C 64.49 0.10 1 358 107 112 SER N N 117.38 0.01 1 359 108 113 ASP H H 7.95 0.01 1 360 108 113 ASP CA C 55.89 0.01 1 361 108 113 ASP CB C 42.31 0.01 1 362 108 113 ASP N N 127.68 0.01 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_relax stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units ms _Mol_system_component_name subunit _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 12 TYR N 758.30 10.47 2 13 SER N 768.10 14.85 3 14 ALA N 1040.20 115.68 4 15 ALA N 784.00 0.71 5 16 MET N 740.95 50.84 6 17 ALA N 824.15 21.57 7 18 GLU N 795.45 61.45 8 19 GLN N 757.50 6.51 9 20 ARG N 910.40 23.62 10 21 HIS N 960.85 1.48 11 23 GLU N 847.10 63.36 12 24 TRP N 846.35 2.05 13 26 ARG N 867.30 31.25 14 27 PHE N 852.70 12.30 15 28 VAL N 873.50 35.92 16 29 ASP N 844.25 32.03 17 30 LEU N 807.20 30.41 18 31 LEU N 912.95 28.64 19 32 LYS N 909.95 3.18 20 33 ASN N 873.40 2.26 21 34 ALA N 815.15 57.91 22 35 TYR N 935.05 18.17 23 36 GLN N 885.65 6.43 24 37 ASN N 960.55 19.87 25 38 ASP N 928.95 41.79 26 39 LEU N 864.45 51.12 27 40 HIS N 866.65 18.17 28 41 LEU N 828.15 18.17 29 43 LEU N 886.25 1.06 30 44 LEU N 830.01 31.82 31 45 ASN N 867.85 59.89 32 46 LEU N 839.70 7.50 33 47 MET N 859.40 68.45 34 48 LEU N 937.80 12.45 35 51 ASP N 973.55 36.70 36 52 GLU N 943.15 61.02 37 53 ARG N 912.10 12.30 38 54 GLU N 949.10 79.05 39 55 ALA N 944.15 71.49 40 56 LEU N 994.55 19.02 41 57 GLY N 915.65 62.01 42 59 ARG N 897.95 17.04 43 60 VAL N 912.50 64.77 44 61 ARG N 867.40 61.94 45 63 VAL N 895.65 54.52 46 64 GLU N 917.65 9.26 47 65 GLU N 864.95 2.62 48 66 LEU N 909.55 58.20 49 67 LEU N 912.95 28.64 50 68 ARG N 925.45 47.31 51 69 GLY N 911.65 4.88 52 70 GLU N 844.70 71.14 53 72 SER N 924.40 1.27 54 73 GLN N 937.45 67.95 55 75 GLU N 841.75 25.39 56 76 LEU N 843.05 14.21 57 79 GLU N 940.75 24.82 58 80 LEU N 878.25 72.76 59 81 GLY N 895.35 96.10 60 82 VAL N 1168.50 55.86 61 83 GLY N 956.65 8.98 62 89 ARG N 874.10 4.81 63 90 GLY N 870.95 52.40 64 91 SER N 900.05 71.21 65 94 LEU N 834.60 4.38 66 95 LYS N 872.75 28.78 67 96 ALA N 886.45 39.24 68 97 ALA N 961.45 46.17 69 99 VAL N 843.85 41.08 70 100 GLU N 924.20 34.22 71 101 LEU N 874.75 44.62 72 102 ARG N 855.40 52.19 73 103 GLN N 918.00 36.91 74 104 TRP N 881.30 78.49 75 105 LEU N 892.25 27.93 76 106 GLU N 857.35 27.22 77 107 GLU N 916.80 32.67 78 108 VAL N 884.95 38.96 79 109 LEU N 837.70 21.78 80 110 LEU N 897.60 41.01 81 111 LYS N 808.10 85.70 82 113 ASP N 1288.00 69.30 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_relax stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nz _T2_value_units ms _Mol_system_component_name subunit _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 12 TYR N 228.30 4.67 . . 2 13 SER N 204.65 34.30 . . 3 14 ALA N 178.40 37.05 . . 4 15 ALA N 136.55 2.47 . . 5 16 MET N 132.55 3.32 . . 6 17 ALA N 109.30 1.98 . . 7 18 GLU N 101.54 3.48 . . 8 19 GLN N 90.75 4.29 . . 9 20 ARG N 77.71 2.18 . . 10 21 HIS N 76.22 0.44 . . 11 23 GLU N 77.37 1.35 . . 12 24 TRP N 74.11 2.96 . . 13 26 ARG N 73.07 0.71 . . 14 27 PHE N 70.07 1.90 . . 15 28 VAL N 64.34 0.55 . . 16 29 ASP N 67.14 1.28 . . 17 30 LEU N 76.23 0.09 . . 18 31 LEU N 71.57 1.46 . . 19 32 LYS N 63.24 1.75 . . 20 33 ASN N 73.35 0.90 . . 21 34 ALA N 72.23 2.15 . . 22 35 TYR N 68.27 3.20 . . 23 36 GLN N 74.47 0.16 . . 24 37 ASN N 81.02 1.69 . . 25 38 ASP N 71.44 0.62 . . 26 39 LEU N 74.23 0.55 . . 27 40 HIS N 69.72 0.01 . . 28 41 LEU N 74.63 4.67 . . 29 43 LEU N 71.13 1.39 . . 30 44 LEU N 78.03 0.13 . . 31 45 ASN N 73.29 0.81 . . 32 46 LEU N 74.35 0.71 . . 33 47 MET N 72.69 3.87 . . 34 48 LEU N 69.11 5.73 . . 35 51 ASP N 70.33 0.84 . . 36 52 GLU N 68.41 2.67 . . 37 53 ARG N 70.61 1.61 . . 38 54 GLU N 71.55 2.33 . . 39 55 ALA N 72.78 1.09 . . 40 56 LEU N 69.46 1.53 . . 41 57 GLY N 74.90 1.46 . . 42 59 ARG N 69.36 1.51 . . 43 60 VAL N 68.04 0.34 . . 44 61 ARG N 69.42 1.76 . . 45 63 VAL N 69.73 4.01 . . 46 64 GLU N 70.13 1.94 . . 47 65 GLU N 66.46 2.99 . . 48 66 LEU N 70.04 1.14 . . 49 67 LEU N 71.50 0.93 . . 50 68 ARG N 71.78 0.52 . . 51 69 GLY N 78.95 4.74 . . 52 70 GLU N 81.88 1.87 . . 53 72 SER N 84.68 10.44 . . 54 73 GLN N 72.38 4.55 . . 55 75 GLU N 79.91 4.33 . . 56 76 LEU N 79.62 0.51 . . 57 79 GLU N 82.74 0.64 . . 58 80 LEU N 76.04 0.98 . . 59 81 GLY N 75.90 5.70 . . 60 82 VAL N 82.94 0.07 . . 61 83 GLY N 83.90 0.87 . . 62 89 ARG N 72.30 0.33 . . 63 90 GLY N 66.97 8.09 . . 64 91 SER N 74.43 0.98 . . 65 94 LEU N 75.98 0.28 . . 66 95 LYS N 73.92 0.74 . . 67 96 ALA N 76.80 1.20 . . 68 97 ALA N 75.07 3.30 . . 69 99 VAL N 79.59 1.13 . . 70 100 GLU N 70.98 0.23 . . 71 101 LEU N 75.12 1.98 . . 72 102 ARG N 79.44 1.91 . . 73 103 GLN N 68.95 1.48 . . 74 104 TRP N 73.18 1.43 . . 75 105 LEU N 71.47 0.01 . . 76 106 GLU N 72.62 0.18 . . 77 107 GLU N 74.55 0.33 . . 78 108 VAL N 74.02 1.46 . . 79 109 LEU N 75.74 1.73 . . 80 110 LEU N 79.07 1.57 . . 81 111 LYS N 146.00 4.24 . . 82 113 ASP N 876.75 3.18 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 15N {1H} nOe' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name subunit _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 20000 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 12 TYR -0.22 0.01 13 SER 0.04 0.06 14 ALA 0.25 0.06 15 ALA 0.25 0.03 16 MET 0.29 0.02 17 ALA 0.43 0.03 18 GLU 0.47 0.03 19 GLN 0.52 0.02 20 ARG 0.75 0.06 21 HIS 0.76 0.01 23 GLU 0.74 0.02 24 TRP 0.71 0.02 26 ARG 0.83 0.02 27 PHE 0.83 0.04 28 VAL 0.84 0.01 29 ASP 0.75 0.05 30 LEU 0.83 0.05 31 LEU 0.67 0.19 32 LYS 0.75 0.02 33 ASN 0.63 0.01 34 ALA 0.77 0.02 35 TYR 0.84 0.02 36 GLN 0.77 0.01 37 ASN 0.79 0.01 38 ASP 0.83 0.02 39 LEU 0.76 0.01 40 HIS 0.83 0.03 41 LEU 0.84 0.03 43 LEU 0.81 0.03 44 LEU 0.78 0.01 45 ASN 0.84 0.03 46 LEU 0.75 0.06 47 MET 0.79 0.06 48 LEU 0.80 0.02 51 ASP 0.83 0.01 52 GLU 0.90 0.10 53 ARG 0.74 0.01 54 GLU 0.85 0.04 55 ALA 0.81 0.01 56 LEU 0.81 0.04 57 GLY 0.92 0.17 59 ARG 0.83 0.08 60 VAL 0.82 0.10 61 ARG 0.79 0.05 63 VAL 0.81 0.02 64 GLU 0.78 0.05 65 GLU 0.76 0.07 66 LEU 0.80 0.01 67 LEU 0.75 0.07 68 ARG 0.82 0.03 69 GLY 0.87 0.28 70 GLU 0.75 0.01 72 SER 0.67 0.02 73 GLN 0.70 0.12 75 GLU 0.70 0.05 76 LEU 0.66 0.01 79 GLU 0.77 0.01 80 LEU 0.72 0.08 81 GLY 0.74 0.03 82 VAL 0.67 0.01 83 GLY 0.61 0.04 89 ARG 0.81 0.02 90 GLY 0.82 0.04 91 SER 0.71 0.08 94 LEU 0.81 0.04 95 LYS 0.84 0.01 96 ALA 0.73 0.05 97 ALA 0.81 0.03 99 VAL 0.77 0.05 100 GLU 0.78 0.02 101 LEU 0.88 0.01 102 ARG 0.65 0.04 103 GLN 0.77 0.02 104 TRP 0.72 0.08 105 LEU 0.77 0.02 106 GLU 0.70 0.08 107 GLU 0.73 0.04 108 VAL 0.81 0.03 109 LEU 0.80 0.04 110 LEU 0.70 0.02 111 LYS 0.30 0.01 113 ASP -1.26 0.02 stop_ save_ save_order_parameter_list_1 _Saveframe_category S2_parameters _Details . loop_ _Sample_label $sample_relax $sample_relax $sample_relax stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name subunit _Tau_e_value_units ps _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 12 TYR N 5 0.21 0.01 838.00 5.64 0.79 0.01 0.26 0.01 . . . . . . 13 SER N 5 0.24 0.06 1000.00 77.40 0.75 0.04 0.32 0.07 . . . . . . 14 ALA N 5 0.33 0.08 1000.00 180.00 0.61 0.06 0.54 0.11 . . . . . . 15 ALA N 5 0.44 0.01 986.00 43.50 0.80 0.01 0.55 0.01 . . . . . . 16 MET N 5 0.44 0.02 1060.00 65.00 0.83 0.03 0.54 0.03 . . . . . . 17 ALA N 5 0.55 0.01 1060.00 60.50 0.81 0.02 0.69 0.02 . . . . . . 18 GLU N 5 0.59 0.03 1120.00 136.00 0.84 0.04 0.70 0.05 . . . . . . 19 GLN N 5 0.70 0.04 1030.00 97.00 0.91 0.02 0.77 0.02 . . . . . . 20 ARG N 1 0.85 0.02 . . . . 0.85 0.02 . . . . . . 21 HIS N 4 0.78 0.00 11.50 1.84 . . 0.78 0.00 . . . . . . 23 GLU N 2 0.88 0.02 32.30 270.00 . . 0.88 0.02 . . . . . . 24 TRP N 2 0.87 0.01 41.20 7.77 . . 0.87 0.01 . . . . . . 26 ARG N 1 0.92 0.01 . . . . 0.92 0.01 . . . . . . 27 PHE N 3 0.89 0.01 . . . . 0.89 0.01 . . . . . . 29 ASP N 1 0.98 0.02 . . . . 0.98 0.02 . . . . . . 30 LEU N 1 0.89 0.00 . . . . 0.89 0.00 . . . . . . 31 LEU N 3 0.83 0.03 . . . . 0.83 0.03 . . . . . . 32 LYS N 4 0.82 0.01 19.80 5.65 . . 0.82 0.01 . . . . . . 33 ASN N 4 0.85 0.00 59.50 3.20 . . 0.85 0.00 . . . . . . 34 ALA N 2 0.94 0.02 48.10 369.00 . . 0.94 0.02 . . . . . . 35 TYR N 3 0.81 0.02 . . . . 0.81 0.02 . . . . . . 36 GLN N 2 0.87 0.00 21.90 0.94 . . 0.87 0.00 . . . . . . 37 ASN N 2 0.81 0.01 8.63 2.94 . . 0.81 0.01 . . . . . . 38 ASP N 3 0.82 0.03 . . . . 0.82 0.03 . . . . . . 39 LEU N 2 0.92 0.01 39.80 4.60 . . 0.92 0.01 . . . . . . 40 HIS N 1 0.91 0.00 . . . . 0.91 0.01 . . . . . . 41 LEU N 1 0.91 0.02 . . . . 0.91 0.02 . . . . . . 43 LEU N 3 0.85 0.00 . . . . 0.85 0.00 . . . . . . 44 LEU N 2 0.86 0.00 16.90 3.35 . . 0.86 0.00 . . . . . . 45 ASN N 1 0.90 0.01 . . . . 0.90 0.01 . . . . . . 46 LEU N 1 0.91 0.01 . . . . 0.91 0.01 . . . . . . 47 MET N 1 0.92 0.04 . . . . 0.92 0.04 . . . . . . 48 LEU N 1 0.83 0.01 . . . . 0.83 0.01 . . . . . . 51 ASP N 1 0.89 0.01 . . . . 0.89 0.01 . . . . . . 52 GLU N 1 0.92 0.03 . . . . 0.92 0.03 . . . . . . 53 ARG N 4 0.86 0.01 25.20 2.39 . . 0.86 0.01 . . . . . . 54 GLU N 1 0.88 0.03 . . . . 0.88 0.03 . . . . . . 55 ALA N 1 0.87 0.01 . . . . 0.87 0.01 . . . . . . 56 LEU N 3 0.80 0.02 . . . . 0.80 0.02 . . . . . . 57 GLY N 1 0.87 0.02 . . . . 0.87 0.02 . . . . . . 59 ARG N 1 0.91 0.01 . . . . 0.91 0.01 . . . . . . 60 VAL N 1 0.93 0.01 . . . . 0.93 0.01 . . . . . . 61 ARG N 1 0.92 0.02 . . . . 0.92 0.02 . . . . . . 63 VAL N 1 0.91 0.04 . . . . 0.91 0.04 . . . . . . 64 GLU N 1 0.89 0.01 . . . . 0.89 0.01 . . . . . . 65 GLU N 1 0.95 0.00 . . . . 0.95 0.00 . . . . . . 66 LEU N 1 0.91 0.01 . . . . 0.91 0.01 . . . . . . 67 LEU N 1 0.89 0.01 . . . . 0.89 0.01 . . . . . . 68 ARG N 1 0.88 0.01 . . . . 0.88 0.01 . . . . . . 69 GLY N 1 0.83 0.00 . . . . 0.83 0.00 . . . . . . 70 GLU N 2 0.82 0.02 17.00 2.93 . . 0.82 0.02 . . . . . . 72 SER N 2 0.79 0.00 31.90 3.05 . . 0.79 0.00 . . . . . . 73 GLN N 1 0.87 0.04 . . . . 0.87 0.04 . . . . . . 75 GLU N 2 0.87 0.03 48.60 27.10 . . 0.87 0.03 . . . . . . 76 LEU N 5 0.83 0.01 720.00 99.70 0.90 0.01 0.92 0.01 . . . . . . 79 GLU N 5 0.78 0.01 1270.00 325.00 0.81 0.01 0.95 0.01 . . . . . . 80 LEU N 1 0.90 0.01 . . . . 0.90 0.01 . . . . . . 81 GLY N 2 0.87 0.05 33.40 442.00 . . 0.87 0.05 . . . . . . 82 VAL N 4 0.64 0.03 14.50 2.29 . . 0.64 0.03 . . . . . . 83 GLY N 4 0.75 0.01 37.60 5.90 . . 0.75 0.01 . . . . . . 89 ARG N 1 0.90 0.00 . . . . 0.90 0.00 . . . . . . 90 GLY N 1 0.91 0.05 . . . . 0.91 0.05 . . . . . . 91 SER N 1 0.89 0.01 . . . . 0.89 0.01 . . . . . . 94 LEU N 1 0.90 0.00 . . . . 0.90 0.00 . . . . . . 96 ALA N 1 0.83 0.01 . . . . 0.83 0.01 . . . . . . 97 ALA N 1 0.84 0.03 . . . . 0.84 0.03 . . . . . . 99 VAL N 1 0.86 0.01 . . . . 0.86 0.01 . . . . . . 101 LEU N 1 0.90 0.02 . . . . 0.90 0.02 . . . . . . 102 ARG N 2 0.85 0.02 56.80 121.00 . . 0.85 0.02 . . . . . . 103 GLN N 4 0.82 0.03 12.20 4.11 . . 0.82 0.03 . . . . . . 104 TRP N 1 0.92 0.02 . . . . 0.92 0.02 . . . . . . 105 LEU N 4 0.84 0.03 14.30 4.54 . . 0.84 0.03 . . . . . . 106 GLU N 1 0.93 0.00 . . . . 0.93 0.00 . . . . . . 107 GLU N 1 0.89 0.00 . . . . 0.89 0.00 . . . . . . 108 VAL N 1 0.91 0.02 . . . . 0.91 0.02 . . . . . . 109 LEU N 1 0.90 0.02 . . . . 0.90 0.02 . . . . . . 110 LEU N 2 0.83 0.01 32.20 5.97 . . 0.83 0.01 . . . . . . 111 LYS N 5 0.40 0.02 1080.00 83.80 0.75 0.05 0.54 0.05 . . . . . . 113 ASP N 5 0.02 0.00 546.00 5.89 0.53 0.03 0.04 0.01 . . . . . . stop_ _Tau_s_value_units ps save_