data_5518 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Role of backbone dynamics and structure in controlling the hydrolysis constants of serine proteinase inhibitors ; _BMRB_accession_number 5518 _BMRB_flat_file_name bmr5518.str _Entry_type original _Submission_date 2002-09-11 _Accession_date 2002-09-12 _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 Song Jikui . . 2 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 3 T1_relaxation 3 T2_relaxation 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 52 "13C chemical shifts" 51 "15N chemical shifts" 52 "T1 relaxation values" 154 "T2 relaxation values" 153 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-07-30 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 5519 'OMIPF3 at pH 6.0 and 298K' 5520 'Reactive site hydrolyzed OMTKY3 at pH 6.0 and pH 3.9 and 298K' 5521 'Reactive site hydrolyzed OMIPF3 at pH 6.0 and pH 3.9 and 298K' stop_ _Original_release_date 2002-09-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Protein Inhibitors of Serine Proteinases: Role of Backbone Structure and Dynamics in Controlling the Hydrolysis Constant ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22617602 _PubMed_ID 12731859 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Song Jikui . . 2 Markley John L. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5186 _Page_last 5194 _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_system_OMTKY3 _Saveframe_category molecular_system _Mol_system_name 'Turkey Ovomucoid Third Domain' _Abbreviation_common OMTKY3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label OMTKY3 $OMTKY3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_OMTKY3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Ovomucoid Third Domain from Turkey' _Abbreviation_common OMTKY3 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; LAAVSVDCSEYPKPACTLEY RPLCGSDNKTYGNKCNFCNA VVESNGTLTLSHFGKC ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 ALA 3 ALA 4 VAL 5 SER 6 VAL 7 ASP 8 CYS 9 SER 10 GLU 11 TYR 12 PRO 13 LYS 14 PRO 15 ALA 16 CYS 17 THR 18 LEU 19 GLU 20 TYR 21 ARG 22 PRO 23 LEU 24 CYS 25 GLY 26 SER 27 ASP 28 ASN 29 LYS 30 THR 31 TYR 32 GLY 33 ASN 34 LYS 35 CYS 36 ASN 37 PHE 38 CYS 39 ASN 40 ALA 41 VAL 42 VAL 43 GLU 44 SER 45 ASN 46 GLY 47 THR 48 LEU 49 THR 50 LEU 51 SER 52 HIS 53 PHE 54 GLY 55 LYS 56 CYS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1374 'ovomucoid third domain' 67.86 38 100.00 100.00 3.52e-14 BMRB 1375 'ovomucoid third domain' 67.86 38 100.00 100.00 3.52e-14 BMRB 4068 'turkey ovomucoid third domain' 100.00 56 100.00 100.00 8.43e-25 BMRB 42 'ovomucoid third domain' 100.00 56 100.00 100.00 8.43e-25 BMRB 4864 'Ovomucoid Third Domain from Turkey' 100.00 56 100.00 100.00 8.43e-25 BMRB 4865 'Ovomucoid Third Domain from Turkey' 100.00 56 100.00 100.00 8.43e-25 BMRB 507 'ovomucoid third domain' 100.00 56 100.00 100.00 8.43e-25 BMRB 5411 'Turkey Ovomucoid Third Domain' 91.07 51 100.00 100.00 3.60e-22 BMRB 5413 "P2'-His Turkey Ovomucoid Third Domain" 91.07 51 98.04 100.00 9.72e-22 BMRB 5414 "P2'-Glu Turkey Ovomucoid Third Domain" 91.07 51 98.04 98.04 2.60e-21 BMRB 5415 "P2'-Asp Turkey Ovomucoid Third Domain" 91.07 51 98.04 98.04 3.37e-21 BMRB 5416 "P3'-Ala Turkey Ovomucoid Third Domain" 91.07 51 98.04 98.04 2.04e-21 BMRB 5417 "P3'-Asp Turkey Ovomucoid Third Domain" 91.07 51 98.04 98.04 2.35e-21 BMRB 5418 "P3'-Glu Turkey Ovomucoid Third Domain" 91.07 51 98.04 98.04 1.63e-21 BMRB 5419 "P3'-His Turkey Ovomucoid Third Domain" 91.07 51 98.04 98.04 1.60e-21 BMRB 5421 "P1'-Asp Turkey Ovomucoid Third Domain" 91.07 51 98.04 100.00 8.09e-22 BMRB 5422 "P1'-His Turkey Ovomucoid Third Domain" 91.07 51 98.04 98.04 1.18e-21 BMRB 5423 "P1'-Lys Turkey Ovomucoid Third Domain" 91.07 51 98.04 100.00 9.89e-22 BMRB 5424 'P1-Asp Turkey Ovomucoid Third Domain' 91.07 51 98.04 98.04 2.54e-21 BMRB 5425 'P1-Glu Turkey Ovomucoid Third Domain' 91.07 51 98.04 98.04 2.01e-21 BMRB 5426 'P1-Gly Turkey Ovomucoid Third Domain' 91.07 51 98.04 98.04 2.81e-21 BMRB 5427 'P1-Ala Turkey Ovomucoid Third Domain' 91.07 51 98.04 98.04 1.30e-21 BMRB 5428 'P1-His Turkey Ovomucoid Third Domain' 91.07 51 98.04 98.04 1.96e-21 BMRB 5429 'P1-Lys Turkey Ovomucoid Third Domain' 91.07 51 98.04 98.04 1.77e-21 BMRB 5434 'P2-Lys Turkey Ovomucoid Third Domain' 91.07 51 98.04 98.04 1.36e-21 BMRB 5438 'P4-Lys Turkey Ovomucoid Third Domain' 91.07 51 98.04 98.04 1.31e-21 BMRB 5439 'P4-Asp Turkey Ovomucoid Third Domain' 91.07 51 98.04 98.04 1.69e-21 BMRB 5448 'Turkey Ovomucoid Third Domain' 91.07 51 100.00 100.00 3.60e-22 BMRB 5449 'P5-His Turkey Ovomucoid Third Domain' 91.07 51 98.04 98.04 3.00e-21 BMRB 5469 'ovomucoid third domain from silver pheasant' 96.43 54 98.15 100.00 1.25e-23 BMRB 5472 'Ovomucoid Third Domain' 100.00 56 98.21 98.21 5.65e-24 BMRB 5473 'Ovomucoid Third Domain' 100.00 56 98.21 98.21 5.65e-24 BMRB 5519 'Ovomucoid Third Domain from Indian Peafowl' 100.00 56 98.21 100.00 2.41e-24 BMRB 5520 'Ovomucoid Third Domain from Turkey' 67.86 38 100.00 100.00 3.52e-14 PDB 1CHO ; Crystal And Molecular Structures Of The Complex Of Alpha- Chymotrypsin With Its Inhibitor Turkey Ovomucoid Third Domain At 1.8 Angstroms Resolution ; 100.00 56 100.00 100.00 8.43e-25 PDB 1CSO 'Crystal Structure Of The Omtky3 P1 Variant Omtky3-Ile18i In Complex With Sgpb' 91.07 51 98.04 100.00 5.65e-22 PDB 1CT0 'Crystal Structure Of The Omtky3 P1 Variant Omtky3-Ser18i In Complex With Sgpb' 91.07 51 98.04 98.04 1.74e-21 PDB 1CT2 'Crystal Structure Of The Omtky3 P1 Variant Omtky3-Thr18i In Complex With Sgpb' 91.07 51 98.04 98.04 1.35e-21 PDB 1CT4 'Crystal Structure Of The Omtky3 P1 Variant Omtky3-Val18i In Complex With Sgpb' 91.07 51 98.04 100.00 7.32e-22 PDB 1DS2 'Crystal Structure Of Sgpb:omtky3-Coo-Leu18i' 91.07 51 98.04 98.04 1.53e-21 PDB 1HJA 'Lys 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Alpha-Chymotrypsin' 91.07 51 98.04 98.04 1.77e-21 PDB 1IY5 'Solution Structure Of Wild Type Omsvp3' 96.43 54 98.15 100.00 1.25e-23 PDB 1M8B 'Solution Structure Of The C State Of Turkey Ovomucoid At Ph 2.5' 100.00 56 98.21 98.21 5.65e-24 PDB 1M8C 'Solution Structure Of The T State Of Turkey Ovomucoid At Ph 2.5' 100.00 56 98.21 98.21 5.65e-24 PDB 1OMT ; Solution Structure Of Ovomucoid (Third Domain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50 Structures) (Standard Noesy Analysis) ; 100.00 56 100.00 100.00 8.43e-25 PDB 1OMU ; Solution Structure Of Ovomucoid (Third Domain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50 Structures) (Refined Model Using Network Editing Analysis) ; 100.00 56 100.00 100.00 8.43e-25 PDB 1PPF ; X-Ray Crystal Structure Of The Complex Of Human Leukocyte Elastase (Pmn Elastase) And The Third Domain Of The Turkey Ovomucoid Inhibitor ; 100.00 56 100.00 100.00 8.43e-25 PDB 1R0R ; 1.1 Angstrom Resolution Structure Of The Complex Between The Protein Inhibitor, Omtky3, And The Serine Protease, Subtilisin Carlsberg ; 91.07 51 100.00 100.00 3.60e-22 PDB 1SGD 'Asp 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B At Ph 6.5' 91.07 51 98.04 98.04 2.54e-21 PDB 1SGE 'Glu 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B At Ph 6.5' 91.07 51 98.04 98.04 2.01e-21 PDB 1SGN 'Asn 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B' 91.07 51 98.04 98.04 2.74e-21 PDB 1SGP 'Ala 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B' 91.07 51 98.04 98.04 1.30e-21 PDB 1SGQ 'Gly 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B' 91.07 51 98.04 98.04 2.81e-21 PDB 1SGR 'Leu 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B' 91.07 51 100.00 100.00 3.60e-22 PDB 1SGY 'Tyr 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B At Ph 6.5' 91.07 51 98.04 98.04 1.51e-21 PDB 1TUR 'Solution Structure Of Turkey Ovomucoid Third Domain As Determined From Nuclear Magnetic Resonance Data' 100.00 56 100.00 100.00 8.43e-25 PDB 1TUS ; Solution Structure Of Reactive-Site Hydrolyzed Turkey Ovomucoid Third Domain By Nuclear Magnetic Resonance And Distance Geometry Methods ; 100.00 56 100.00 100.00 8.43e-25 PDB 2GKR 'Crystal Structure Of The N-Terminally Truncated Omtky3- Del(1-5)' 91.07 51 100.00 100.00 3.60e-22 PDB 2GKT "Crystal Structure Of The P14'-Ala32 Variant Of The N- Terminally Truncated Omtky3-Del(1-5)" 91.07 51 98.04 98.04 1.05e-21 PDB 2GKV "Crystal Structure Of The Sgpb:p14'-Ala32 Omtky3-Del(1-5) Complex" 91.07 51 98.04 98.04 1.05e-21 PDB 2NU0 'Molecular Structures Of The Complexes Of Sgpb With Omtky3 Aromatic P1 Variants Trp18i, His18i, Phe18i, And Tyr18i' 91.07 51 98.04 98.04 1.04e-21 PDB 2NU1 'Molecular Structures Of The Complexes Of Sgpb With Omtky3 Aromatic P1 Variants Trp18i, His18i, Phe18i And Tyr18i' 91.07 51 98.04 98.04 1.96e-21 PDB 2NU2 ; Accommodation Of Positively-Charged Residues In A Hydrophobic Specificity Pocket: Crystal Structures Of Sgpb In Complex With Omtky3 Variants Lys18i And Arg18i ; 91.07 51 98.04 98.04 1.45e-21 PDB 2NU3 ; Accommodation Of Positively-Charged Residues In A Hydrophobic Specificity Pocket: Crystal Structures Of Sgpb In Complex With Omtky3 Variants Lys18i And Arg18i ; 91.07 51 98.04 98.04 1.77e-21 PDB 2NU4 ; Accommodation Of Positively-Charged Residues In A Hydrophobic Specificity Pocket: Crystal Structures Of Sgpb In Complex With Omtky3 Variants Lys18i And Arg18i ; 91.07 51 98.04 98.04 1.77e-21 PDB 2OVO 'The Crystal And Molecular Structure Of The Third Domain Of Silver Pheasant Ovomucoid (Omsvp3)' 100.00 56 98.21 100.00 1.08e-24 PDB 2SGD 'Asp 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B At Ph 10.7' 91.07 51 98.04 98.04 2.54e-21 PDB 2SGE 'Glu 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B At Ph 10.7' 91.07 51 98.04 98.04 2.01e-21 PDB 2SGF 'Phe 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B' 91.07 51 98.04 98.04 9.17e-22 PDB 2SGP 'Pro 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B At Ph 6.5' 91.07 51 98.04 98.04 2.43e-21 PDB 2SGQ 'Gln 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B At Ph 6.5' 91.07 51 98.04 98.04 1.28e-21 PDB 3SGB ; Structure Of The Complex Of Streptomyces Griseus Protease B And The Third Domain Of The Turkey Ovomucoid Inhibitor At 1.8 Angstroms Resolution ; 100.00 56 100.00 100.00 8.43e-25 PDB 3SGQ 'Gln 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B At Ph 10.7' 91.07 51 98.04 98.04 1.28e-21 PDB 4OVO ; Refined X-Ray Crystal Structures Of The Reactive Site Modified Ovomucoid Inhibitor Third Domains From Silver Pheasant (Omsvp3(Asterisk)) And From Japanese Quail (Omjpq3(Asterisk)) ; 98.21 56 98.18 100.00 3.69e-24 PIR A31445 'ovomucoid, third domain - ruffed grouse (fragment)' 100.00 56 98.21 100.00 1.08e-24 PIR B61588 'ovomucoid (PSTI-type proteinase inhibitor), third domain - white-tailed ptarmigan' 100.00 56 98.21 100.00 1.08e-24 PIR C31438 'ovomucoid, third domain - cheer pheasant (fragment)' 100.00 56 98.21 100.00 1.08e-24 PIR E31437 'ovomucoid, third domain - silver pheasant (fragment)' 100.00 56 98.21 100.00 1.08e-24 PIR E31442 'ovomucoid, third domain - koklass pheasant (fragment)' 100.00 56 98.21 100.00 1.08e-24 SWISS-PROT P05609 Ovomucoid 100.00 56 98.21 100.00 2.41e-24 SWISS-PROT P52245 Ovomucoid 100.00 56 100.00 100.00 8.43e-25 SWISS-PROT P52263 Ovomucoid 96.43 54 98.15 100.00 2.58e-23 SWISS-PROT P67944 Ovomucoid 100.00 56 98.21 100.00 1.08e-24 SWISS-PROT P67945 Ovomucoid 100.00 56 98.21 100.00 1.08e-24 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $OMTKY3 Turkey 9103 Eukaryota Metazoa Meleagris gallopavo 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 $OMTKY3 'recombinant technology' . . . . . 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 $OMTKY3 2 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_T1_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T1' _Sample_label . save_ save_15N_T2_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T2' _Sample_label . save_ save_1H,15N_NOE_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H,15N NOE' _Sample_label . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.2 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shifts_OMTKY3_pH6 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '15N T1' '15N T2' '1H,15N NOE' stop_ loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name OMTKY3 _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 ALA H H 8.67 0.05 1 2 . 2 ALA N N 128.386 0.1 1 3 . 2 ALA C C 176.90 0.1 1 4 . 3 ALA H H 8.438 0.05 1 5 . 3 ALA N N 125.795 0.1 1 6 . 3 ALA C C 177.56 0.1 1 7 . 4 VAL H H 8.187 0.05 1 8 . 4 VAL N N 120.143 0.1 1 9 . 4 VAL C C 175.17 0.1 1 10 . 5 SER H H 8.266 0.05 1 11 . 5 SER N N 119.474 0.1 1 12 . 5 SER C C 173.27 0.1 1 13 . 6 VAL H H 8.338 0.05 1 14 . 6 VAL N N 121.372 0.1 1 15 . 6 VAL C C 174.04 0.1 1 16 . 7 ASP H H 8.627 0.05 1 17 . 7 ASP N N 126.06 0.1 1 18 . 7 ASP C C 177.04 0.1 1 19 . 8 CYS H H 8.951 0.05 1 20 . 8 CYS N N 126.997 0.1 1 21 . 8 CYS C C 176.94 0.1 1 22 . 9 SER H H 8.775 0.05 1 23 . 9 SER N N 120.839 0.1 1 24 . 9 SER C C 175.79 0.1 1 25 . 10 GLU H H 8.889 0.05 1 26 . 10 GLU N N 120.899 0.1 1 27 . 10 GLU C C 174.04 0.1 1 28 . 11 TYR H H 7.513 0.05 1 29 . 11 TYR N N 120.075 0.1 1 30 . 12 PRO C C 175.82 0.1 1 31 . 13 LYS H H 9.35 0.05 1 32 . 13 LYS N N 122.176 0.1 1 33 . 14 PRO C C 175.63 0.1 1 34 . 15 ALA H H 7.486 0.05 1 35 . 15 ALA N N 119.79 0.1 1 36 . 15 ALA C C 175.86 0.1 1 37 . 16 CYS H H 8.627 0.05 1 38 . 16 CYS N N 119.469 0.1 1 39 . 16 CYS C C 175.62 0.1 1 40 . 17 THR H H 8.17 0.05 1 41 . 17 THR N N 113.869 0.1 1 42 . 17 THR C C 174.79 0.1 1 43 . 18 LEU H H 8.437 0.05 1 44 . 18 LEU N N 120.467 0.1 1 45 . 18 LEU C C 177.30 0.1 1 46 . 19 GLU H H 8.298 0.05 1 47 . 19 GLU N N 123.629 0.1 1 48 . 19 GLU C C 175.43 0.1 1 49 . 20 TYR H H 8.983 0.05 1 50 . 20 TYR N N 128.704 0.1 1 51 . 20 TYR C C 174.89 0.1 1 52 . 21 ARG H H 8.908 0.05 1 53 . 21 ARG N N 131.066 0.1 1 54 . 22 PRO C C 176.67 0.1 1 55 . 23 LEU H H 8.506 0.05 1 56 . 23 LEU N N 120.571 0.1 1 57 . 23 LEU C C 173.77 0.1 1 58 . 24 CYS H H 8.189 0.05 1 59 . 24 CYS N N 121.672 0.1 1 60 . 24 CYS C C 175.63 0.1 1 61 . 25 GLY H H 9.411 0.05 1 62 . 25 GLY N N 117.075 0.1 1 63 . 25 GLY C C 174.86 0.1 1 64 . 26 SER H H 9.382 0.05 1 65 . 26 SER N N 119.41 0.1 1 66 . 26 SER C C 173.84 0.1 1 67 . 27 ASP H H 8.446 0.05 1 68 . 27 ASP N N 122.723 0.1 1 69 . 27 ASP C C 176.24 0.1 1 70 . 28 ASN H H 8.653 0.05 1 71 . 28 ASN N N 116.917 0.1 1 72 . 28 ASN C C 173.85 0.1 1 73 . 29 LYS H H 7.862 0.05 1 74 . 29 LYS N N 120.393 0.1 1 75 . 29 LYS C C 174.77 0.1 1 76 . 30 THR H H 8.287 0.05 1 77 . 30 THR N N 122.084 0.1 1 78 . 30 THR C C 174.80 0.1 1 79 . 31 TYR H H 9.72 0.05 1 80 . 31 TYR N N 131.094 0.1 1 81 . 31 TYR C C 177.05 0.1 1 82 . 32 GLY H H 9.216 0.05 1 83 . 32 GLY N N 111.117 0.1 1 84 . 32 GLY C C 171.90 0.1 1 85 . 33 ASN H H 7.453 0.05 1 86 . 33 ASN N N 108.174 0.1 1 87 . 33 ASN C C 175.95 0.1 1 88 . 34 LYS H H 8.937 0.05 1 89 . 34 LYS N N 120.199 0.1 1 90 . 34 LYS C C 175.94 0.1 1 91 . 35 CYS H H 8.298 0.05 1 92 . 35 CYS N N 122.733 0.1 1 93 . 35 CYS C C 175.80 0.1 1 94 . 36 ASN H H 8.37 0.05 1 95 . 36 ASN N N 119.796 0.1 1 96 . 36 ASN C C 178.56 0.1 1 97 . 37 PHE H H 8.39 0.05 1 98 . 37 PHE N N 120.963 0.1 1 99 . 37 PHE C C 175.67 0.1 1 100 . 38 CYS H H 9.217 0.05 1 101 . 38 CYS N N 118.499 0.1 1 102 . 38 CYS C C 177.64 0.1 1 103 . 39 ASN H H 8.179 0.05 1 104 . 39 ASN N N 120.836 0.1 1 105 . 39 ASN C C 178.00 0.1 1 106 . 40 ALA H H 7.278 0.05 1 107 . 40 ALA N N 125.218 0.1 1 108 . 40 ALA C C 181.07 0.1 1 109 . 41 VAL H H 8.583 0.05 1 110 . 41 VAL N N 125.16 0.1 1 111 . 41 VAL C C 181.37 0.1 1 112 . 42 VAL H H 8.034 0.05 1 113 . 42 VAL N N 121.343 0.1 1 114 . 42 VAL C C 179.37 0.1 1 115 . 43 GLU H H 7.733 0.05 1 116 . 43 GLU N N 122.251 0.1 1 117 . 43 GLU C C 177.03 0.1 1 118 . 44 SER H H 7.852 0.05 1 119 . 44 SER N N 114.641 0.1 1 120 . 44 SER C C 175.55 0.1 1 121 . 45 ASN H H 8.485 0.05 1 122 . 45 ASN N N 122.02 0.1 1 123 . 45 ASN C C 175.58 0.1 1 124 . 46 GLY H H 8.102 0.05 1 125 . 46 GLY N N 104.649 0.1 1 126 . 46 GLY C C 174.90 0.1 1 127 . 47 THR H H 7.618 0.05 1 128 . 47 THR N N 112.169 0.1 1 129 . 47 THR C C 174.62 0.1 1 130 . 48 LEU H H 7.692 0.05 1 131 . 48 LEU N N 126.307 0.1 1 132 . 48 LEU C C 174.56 0.1 1 133 . 49 THR H H 8.569 0.05 1 134 . 49 THR N N 117.223 0.1 1 135 . 49 THR C C 173.33 0.1 1 136 . 50 LEU H H 8.772 0.05 1 137 . 50 LEU N N 123.394 0.1 1 138 . 50 LEU C C 176.49 0.1 1 139 . 51 SER H H 8.89 0.05 1 140 . 51 SER N N 124.188 0.1 1 141 . 51 SER C C 175.14 0.1 1 142 . 52 HIS H H 7.277 0.05 1 143 . 52 HIS N N 109.145 0.1 1 144 . 52 HIS C C 173.15 0.1 1 145 . 53 PHE H H 9.151 0.05 1 146 . 53 PHE N N 121.388 0.1 1 147 . 53 PHE C C 178.00 0.1 1 148 . 54 GLY H H 8.275 0.05 1 149 . 54 GLY N N 115.611 0.1 1 150 . 54 GLY C C 170.55 0.1 1 151 . 55 LYS H H 7.996 0.05 1 152 . 55 LYS N N 114.766 0.1 1 153 . 55 LYS C C 177.69 0.1 1 154 . 56 CYS H H 8.316 0.05 1 155 . 56 CYS N N 125.901 0.1 1 stop_ save_ save_T1_relaxation_500 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 500 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name OMTKY3 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 ALA N 0.826 0.058 2 4 VAL N 0.649 0.045 3 5 SER N 0.520 0.036 4 6 VAL N 0.450 0.031 5 7 ASP N 0.395 0.029 6 8 CYS N 0.406 0.028 7 9 SER N 0.375 0.026 8 10 GLU N 0.377 0.026 9 11 TYR N 0.432 0.030 10 13 LYS N 0.403 0.028 11 15 ALA N 0.462 0.032 12 16 CYS N 0.432 0.030 13 17 THR N 0.375 0.026 14 18 LEU N 0.392 0.027 15 19 GLU N 0.395 0.027 16 20 TYR N 0.408 0.028 17 21 ARG N 0.383 0.026 18 23 LEU N 0.396 0.027 19 24 CYS N 0.403 0.028 20 25 GLY N 0.370 0.025 21 26 SER N 0.363 0.025 22 27 ASP N 0.359 0.025 23 28 ASN N 0.361 0.025 24 29 LYS N 0.378 0.026 25 30 THR N 0.386 0.026 26 31 TYR N 0.371 0.025 27 32 GLY N 0.380 0.026 28 33 ASN N 0.369 0.025 29 34 LYS N 0.337 0.023 30 35 CYS N 0.380 0.026 31 36 ASN N 0.371 0.025 32 37 PHE N 0.370 0.025 33 38 CYS N 0.369 0.025 34 39 ASN N 0.355 0.024 35 40 ALA N 0.377 0.026 36 41 VAL N 0.359 0.025 37 42 VAL N 0.378 0.026 38 43 GLU N 0.381 0.026 39 44 SER N 0.406 0.028 40 45 ASN N 0.359 0.025 41 46 GLY N 0.416 0.029 42 47 THR N 0.406 0.028 43 48 LEU N 0.413 0.028 44 49 THR N 0.378 0.026 45 50 LEU N 0.390 0.027 46 51 SER N 0.380 0.026 47 52 HIS N 0.375 0.026 48 53 PHE N 0.369 0.025 49 54 GLY N 0.378 0.026 50 55 LYS N 0.387 0.027 51 56 CYS N 0.375 0.026 stop_ save_ save_T1_relaxation_600 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name OMTKY3 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 ALA N 0.806 0.055 2 4 VAL N 0.763 0.053 3 5 SER N 0.518 0.036 4 6 VAL N 0.529 0.036 5 7 ASP N 0.390 0.028 6 8 CYS N 0.446 0.031 7 9 SER N 0.367 0.043 8 10 GLU N 0.393 0.032 9 11 TYR N 0.495 0.034 10 13 LYS N 0.467 0.040 11 15 ALA N 0.505 0.035 12 16 CYS N 0.476 0.033 13 17 THR N 0.320 0.061 14 18 LEU N 0.462 0.032 15 19 GLU N 0.471 0.033 16 20 TYR N 0.454 0.031 17 21 ARG N 0.413 0.029 18 23 LEU N 0.471 0.036 19 24 CYS N 0.446 0.031 20 25 GLY N 0.398 0.028 21 26 SER N 0.395 0.027 22 27 ASP N 0.411 0.028 23 28 ASN N 0.423 0.029 24 29 LYS N 0.411 0.028 25 30 THR N 0.438 0.047 26 31 TYR N 0.432 0.030 27 32 GLY N 0.413 0.034 28 33 ASN N 0.429 0.030 29 34 LYS N 0.330 0.043 30 35 CYS N 0.384 0.028 31 36 ASN N 0.364 0.066 32 37 PHE N 0.425 0.031 33 38 CYS N 0.392 0.027 34 39 ASN N 0.363 0.051 35 40 ALA N 0.4 0.028 36 41 VAL N 0.421 0.029 37 42 VAL N 0.389 0.027 38 43 GLU N 0.416 0.041 39 44 SER N 0.440 0.030 40 45 ASN N 0.395 0.027 41 46 GLY N 0.436 0.030 42 47 THR N 0.462 0.040 43 48 LEU N 0.476 0.033 44 49 THR N 0.418 0.029 45 50 LEU N 0.418 0.054 46 51 SER N 0.396 0.033 47 52 HIS N 0.438 0.041 48 53 PHE N 0.384 0.045 49 54 GLY N 0.418 0.029 50 55 LYS N 0.438 0.033 51 56 CYS N 0.440 0.040 stop_ save_ save_T1_relaxation_750 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 750 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name OMTKY3 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 ALA N 1.162 0.081 2 3 ALA N 0.892 0.098 3 4 VAL N 0.8 0.055 4 5 SER N 0.588 0.041 5 6 VAL N 0.581 0.041 6 7 ASP N 0.512 0.035 7 8 CYS N 0.520 0.036 8 9 SER N 0.483 0.033 9 10 GLU N 0.512 0.035 10 11 TYR N 0.584 0.041 11 13 LYS N 0.546 0.038 12 15 ALA N 0.606 0.042 13 16 CYS N 0.555 0.048 14 17 THR N 0.492 0.034 15 18 LEU N 0.523 0.036 16 19 GLU N 0.555 0.038 17 20 TYR N 0.534 0.037 18 21 ARG N 0.552 0.038 19 23 LEU N 0.546 0.038 20 24 CYS N 0.552 0.045 21 25 GLY N 0.507 0.035 22 26 SER N 0.497 0.034 23 27 ASP N 0.480 0.033 24 28 ASN N 0.485 0.038 25 29 LYS N 0.518 0.036 26 30 THR N 0.546 0.038 27 31 TYR N 0.534 0.037 28 32 GLY N 0.518 0.036 29 33 ASN N 0.540 0.037 30 34 LYS N 0.483 0.040 31 35 CYS N 0.478 0.033 32 36 ASN N 0.495 0.034 33 37 PHE N 0.505 0.041 34 38 CYS N 0.510 0.035 35 39 ASN N 0.5 0.038 36 40 ALA N 0.510 0.035 37 41 VAL N 0.502 0.035 38 42 VAL N 0.485 0.033 39 43 GLU N 0.507 0.035 40 44 SER N 0.523 0.052 41 45 ASN N 0.476 0.033 42 46 GLY N 0.645 0.044 43 47 THR N 0.540 0.037 44 48 LEU N 0.555 0.038 45 49 THR N 0.507 0.035 46 50 LEU N 0.523 0.036 47 51 SER N 0.520 0.036 48 52 HIS N 0.552 0.057 49 53 PHE N 0.495 0.039 50 54 GLY N 0.515 0.036 51 55 LYS N 0.555 0.038 52 56 CYS N 0.512 0.035 stop_ save_ save_15N_T2_500 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 500 _T2_coherence_type Nx _T2_value_units s _Mol_system_component_name OMTKY3 _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 3 ALA N 0.434 0.030 . . 2 4 VAL N 0.431 0.030 . . 3 5 SER N 0.291 0.020 . . 4 6 VAL N 0.259 0.018 . . 5 7 ASP N 0.174 0.012 . . 6 8 CYS N 0.176 0.012 . . 7 9 SER N 0.187 0.013 . . 8 10 GLU N 0.134 0.009 . . 9 11 TYR N 0.219 0.015 . . 10 13 LYS N 0.199 0.013 . . 11 15 ALA N 0.212 0.014 . . 12 16 CYS N 0.214 0.014 . . 13 17 THR N 0.186 0.013 . . 14 18 LEU N 0.191 0.013 . . 15 19 GLU N 0.215 0.015 . . 16 20 TYR N 0.201 0.014 . . 17 21 ARG N 0.200 0.014 . . 18 23 LEU N 0.197 0.013 . . 19 24 CYS N 0.199 0.013 . . 20 25 GLY N 0.186 0.013 . . 21 26 SER N 0.180 0.012 . . 22 27 ASP N 0.178 0.012 . . 23 28 ASN N 0.184 0.012 . . 24 29 LYS N 0.184 0.012 . . 25 30 THR N 0.203 0.014 . . 26 31 TYR N 0.198 0.013 . . 27 32 GLY N 0.191 0.013 . . 28 33 ASN N 0.219 0.015 . . 29 34 LYS N 0.178 0.012 . . 30 35 CYS N 0.188 0.013 . . 31 36 ASN N 0.196 0.013 . . 32 37 PHE N 0.178 0.012 . . 33 38 CYS N 0.189 0.013 . . 34 39 ASN N 0.188 0.013 . . 35 40 ALA N 0.190 0.013 . . 36 41 VAL N 0.191 0.013 . . 37 42 VAL N 0.191 0.013 . . 38 43 GLU N 0.199 0.013 . . 39 44 SER N 0.208 0.014 . . 40 45 ASN N 0.183 0.012 . . 41 46 GLY N 0.212 0.014 . . 42 47 THR N 0.216 0.015 . . 43 48 LEU N 0.209 0.014 . . 44 49 THR N 0.186 0.013 . . 45 50 LEU N 0.196 0.013 . . 46 51 SER N 0.181 0.012 . . 47 52 HIS N 0.191 0.013 . . 48 53 PHE N 0.177 0.012 . . 49 54 GLY N 0.182 0.012 . . 50 55 LYS N 0.207 0.014 . . 51 56 CYS N 0.185 0.012 . . stop_ save_ save_15N_T2_600 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nx _T2_value_units s _Mol_system_component_name OMTKY3 _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 3 ALA N 0.406 0.028 . . 2 4 VAL N 0.389 0.027 . . 3 5 SER N 0.277 0.019 . . 4 6 VAL N 0.246 0.017 . . 5 7 ASP N 0.161 0.011 . . 6 8 CYS N 0.171 0.012 . . 7 9 SER N 0.173 0.012 . . 8 10 GLU N 0.128 0.008 . . 9 11 TYR N 0.205 0.014 . . 10 13 LYS N 0.211 0.014 . . 11 15 ALA N 0.204 0.014 . . 12 16 CYS N 0.215 0.015 . . 13 17 THR N 0.180 0.012 . . 14 18 LEU N 0.179 0.012 . . 15 19 GLU N 0.210 0.014 . . 16 20 TYR N 0.202 0.014 . . 17 21 ARG N 0.198 0.013 . . 18 23 LEU N 0.194 0.013 . . 19 24 CYS N 0.188 0.013 . . 20 25 GLY N 0.157 0.011 . . 21 26 SER N 0.185 0.012 . . 22 27 ASP N 0.146 0.010 . . 23 28 ASN N 0.169 0.011 . . 24 29 LYS N 0.201 0.014 . . 25 30 THR N 0.201 0.014 . . 26 31 TYR N 0.202 0.014 . . 27 32 GLY N 0.174 0.012 . . 28 33 ASN N 0.177 0.013 . . 29 34 LYS N 0.151 0.010 . . 30 35 CYS N 0.160 0.011 . . 31 36 ASN N 0.137 0.009 . . 32 37 PHE N 0.143 0.010 . . 33 38 CYS N 0.178 0.012 . . 34 39 ASN N 0.142 0.009 . . 35 40 ALA N 0.141 0.009 . . 36 41 VAL N 0.156 0.010 . . 37 42 VAL N 0.159 0.011 . . 38 43 GLU N 0.170 0.011 . . 39 44 SER N 0.153 0.010 . . 40 45 ASN N 0.180 0.012 . . 41 46 GLY N 0.179 0.013 . . 42 47 THR N 0.179 0.012 . . 43 48 LEU N 0.206 0.014 . . 44 49 THR N 0.189 0.013 . . 45 50 LEU N 0.191 0.013 . . 46 51 SER N 0.182 0.012 . . 47 52 HIS N 0.150 0.014 . . 48 53 PHE N 0.176 0.012 . . 49 54 GLY N 0.165 0.011 . . 50 55 LYS N 0.208 0.014 . . 51 56 CYS N 0.175 0.012 . . stop_ save_ save_15N_T2_750 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 750 _T2_coherence_type Nx _T2_value_units s _Mol_system_component_name OMTKY3 _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 3 ALA N 0.353 0.024 . . 2 4 VAL N 0.323 0.022 . . 3 5 SER N 0.212 0.014 . . 4 6 VAL N 0.193 0.013 . . 5 7 ASP N 0.149 0.010 . . 6 8 CYS N 0.152 0.010 . . 7 9 SER N 0.138 0.009 . . 8 10 GLU N 0.090 0.006 . . 9 11 TYR N 0.146 0.010 . . 10 13 LYS N 0.165 0.011 . . 11 15 ALA N 0.157 0.011 . . 12 16 CYS N 0.173 0.012 . . 13 17 THR N 0.151 0.010 . . 14 18 LEU N 0.155 0.010 . . 15 19 GLU N 0.177 0.012 . . 16 20 TYR N 0.159 0.011 . . 17 21 ARG N 0.149 0.010 . . 18 23 LEU N 0.147 0.010 . . 19 24 CYS N 0.163 0.011 . . 20 25 GLY N 0.147 0.010 . . 21 26 SER N 0.139 0.009 . . 22 27 ASP N 0.146 0.010 . . 23 28 ASN N 0.160 0.011 . . 24 29 LYS N 0.145 0.010 . . 25 30 THR N 0.170 0.011 . . 26 31 TYR N 0.138 0.009 . . 27 32 GLY N 0.165 0.011 . . 28 33 ASN N 0.146 0.010 . . 29 34 LYS N 0.136 0.009 . . 30 35 CYS N 0.154 0.010 . . 31 36 ASN N 0.137 0.009 . . 32 37 PHE N 0.143 0.010 . . 33 38 CYS N 0.147 0.010 . . 34 39 ASN N 0.145 0.010 . . 35 40 ALA N 0.147 0.010 . . 36 41 VAL N 0.158 0.011 . . 37 42 VAL N 0.151 0.010 . . 38 43 GLU N 0.170 0.011 . . 39 44 SER N 0.173 0.012 . . 40 45 ASN N 0.149 0.010 . . 41 46 GLY N 0.157 0.011 . . 42 47 THR N 0.169 0.011 . . 43 48 LEU N 0.157 0.011 . . 44 49 THR N 0.151 0.010 . . 45 50 LEU N 0.159 0.011 . . 46 51 SER N 0.153 0.010 . . 47 52 HIS N 0.129 0.010 . . 48 53 PHE N 0.143 0.010 . . 49 54 GLY N 0.156 0.010 . . 50 55 LYS N 0.171 0.011 . . 51 56 CYS N 0.156 0.010 . . stop_ save_ save_heteronuclear_NOE_500 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name OMTKY3 _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value . _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 ALA -1.2 0.03 4 VAL -0.3 0.01 5 SER -0.0 0.05 6 VAL 0.32 0.022 7 ASP 0.54 0.038 8 CYS 0.66 0.046 9 SER 0.57 0.040 10 GLU 0.71 0.050 11 TYR 0.59 0.041 13 LYS 0.67 0.047 15 ALA 0.58 0.040 16 CYS 0.60 0.042 17 THR 0.59 0.041 18 LEU 0.66 0.046 19 GLU 0.49 0.034 20 TYR 0.63 0.044 21 ARG 0.65 0.046 23 LEU 0.70 0.049 24 CYS 0.69 0.048 25 GLY 0.56 0.039 26 SER 0.64 0.044 27 ASP 0.69 0.048 28 ASN 0.55 0.039 29 LYS 0.65 0.045 30 THR 0.58 0.041 31 TYR 0.71 0.050 32 GLY 0.63 0.044 33 ASN 0.47 0.033 34 LYS 0.66 0.046 35 CYS 0.54 0.038 36 ASN 0.61 0.043 37 PHE 0.62 0.043 38 CYS 0.67 0.047 39 ASN 0.57 0.040 40 ALA 0.66 0.046 41 VAL 0.62 0.043 42 VAL 0.58 0.041 43 GLU 0.64 0.045 44 SER 0.55 0.038 45 ASN 0.68 0.048 46 GLY 0.49 0.034 47 THR 0.73 0.051 48 LEU 0.67 0.047 49 THR 0.68 0.047 50 LEU 0.63 0.044 51 SER 0.71 0.050 52 HIS 0.62 0.046 53 PHE 0.63 0.044 54 GLY 0.63 0.044 55 LYS 0.61 0.043 56 CYS 0.57 0.040 stop_ save_ save_heteronuclear_NOE_600 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name OMTKY3 _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value . _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 ALA -2.4 0.07 3 ALA -1.0 0.03 4 VAL -0.1 0.05 5 SER 0.20 0.014 6 VAL 0.47 0.033 7 ASP 0.63 0.044 8 CYS 0.68 0.047 9 SER 0.73 0.051 10 GLU 0.74 0.052 11 TYR 0.76 0.053 13 LYS 0.73 0.051 15 ALA 0.72 0.051 16 CYS 0.69 0.048 17 THR 0.70 0.049 18 LEU 0.66 0.046 19 GLU 0.66 0.046 20 TYR 0.65 0.045 21 ARG 0.69 0.048 23 LEU 0.69 0.048 24 CYS 0.76 0.053 25 GLY 0.72 0.050 26 SER 0.72 0.050 27 ASP 0.71 0.050 28 ASN 0.70 0.049 29 LYS 0.78 0.055 30 THR 0.69 0.048 31 TYR 0.69 0.048 32 GLY 0.74 0.051 33 ASN 0.75 0.052 34 LYS 0.70 0.049 35 CYS 0.73 0.051 36 ASN 0.69 0.048 37 PHE 0.63 0.044 38 CYS 0.70 0.049 39 ASN 0.75 0.053 40 ALA 0.71 0.050 41 VAL 0.67 0.047 42 VAL 0.68 0.048 43 GLU 0.62 0.043 44 SER 0.72 0.050 45 ASN 0.75 0.052 46 GLY 0.63 0.044 47 THR 0.70 0.049 48 LEU 0.66 0.046 49 THR 0.73 0.051 50 LEU 0.71 0.049 51 SER 0.69 0.048 52 HIS 0.75 0.062 53 PHE 0.74 0.052 54 GLY 0.73 0.051 55 LYS 0.58 0.041 56 CYS 0.64 0.045 stop_ save_ save_heteronuclear_NOE_750 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 750 _Mol_system_component_name OMTKY3 _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value . _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 ALA -1.3 0.04 3 ALA -0.6 0.02 4 VAL -0.1 0.05 5 SER 0.46 0.032 6 VAL 0.61 0.043 7 ASP 0.70 0.049 8 CYS 0.75 0.052 9 SER 0.80 0.056 10 GLU 0.76 0.053 11 TYR 0.81 0.057 13 LYS 0.81 0.056 15 ALA 0.83 0.058 16 CYS 0.75 0.052 17 THR 0.82 0.057 18 LEU 0.78 0.055 19 GLU 0.80 0.056 20 TYR 0.71 0.050 21 ARG 0.75 0.052 23 LEU 0.78 0.055 24 CYS 0.77 0.054 25 GLY 0.80 0.056 26 SER 0.85 0.059 27 ASP 0.80 0.056 28 ASN 0.77 0.054 29 LYS 0.81 0.057 30 THR 0.80 0.056 31 TYR 0.78 0.055 32 GLY 0.71 0.050 33 ASN 0.82 0.057 34 LYS 0.66 0.046 35 CYS 0.84 0.058 36 ASN 0.79 0.055 37 PHE 0.74 0.052 38 CYS 0.72 0.050 39 ASN 0.74 0.052 40 ALA 0.82 0.058 41 VAL 0.75 0.053 42 VAL 0.83 0.058 43 GLU 0.82 0.057 44 SER 0.71 0.049 45 ASN 0.75 0.052 46 GLY 0.70 0.049 47 THR 0.74 0.051 48 LEU 0.75 0.052 49 THR 0.80 0.056 50 LEU 0.75 0.052 51 SER 0.75 0.052 52 HIS 0.77 0.064 53 PHE 0.74 0.052 54 GLY 0.80 0.056 55 LYS 0.85 0.059 56 CYS 0.78 0.054 stop_ save_