data_5521 ####################### # 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 5521 _BMRB_flat_file_name bmr5521.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 2 heteronucl_NOE 10 T1_relaxation 10 T2_relaxation 10 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 50 "15N chemical shifts" 50 "T1 relaxation values" 247 "T2 relaxation values" 248 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-07-30 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 5518 'OMTKY3 at pH 6.0 and 298K' 5519 'OMIPF3 at pH 6.0 and 298K' 5520 'Reactive site hydrolyzed OMTKY3 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_OMIPF3 _Saveframe_category molecular_system _Mol_system_name 'Indian Peafowl Ovomucoid Third Domain' _Abbreviation_common OMIPF3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'OMIPF3, chain 1' $OMIPF3_chain_1 'OMIPF3, chain 2' $OMIPF3_chain_2 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 ; The inhibitor is reactive site hydrolyzed (the protein is composed of two chains since peptide bond between Leu18 and Glu19 is disrupted, the two chains are connected by disulfide bonds). ; save_ ######################## # Monomeric polymers # ######################## save_OMIPF3_chain_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Ovomucoid Third Domain from Indian Peafowl' _Abbreviation_common OMIPF3 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence ; LAAVSVDCSEYPKPACTL ; 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 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 4068 'turkey ovomucoid third domain' 100.00 56 100.00 100.00 1.43e-01 BMRB 42 'ovomucoid third domain' 100.00 56 100.00 100.00 1.43e-01 BMRB 44 'ovomucoid third domain' 100.00 18 100.00 100.00 1.99e-01 BMRB 4864 'Ovomucoid Third Domain from Turkey' 100.00 56 100.00 100.00 1.43e-01 BMRB 4865 'Ovomucoid Third Domain from Turkey' 100.00 56 100.00 100.00 1.43e-01 BMRB 507 'ovomucoid third domain' 100.00 56 100.00 100.00 1.43e-01 BMRB 508 'ovomucoid third domain' 100.00 18 100.00 100.00 1.99e-01 BMRB 5518 'Ovomucoid Third Domain from Turkey' 100.00 56 100.00 100.00 1.43e-01 BMRB 5519 'Ovomucoid Third Domain from Indian Peafowl' 100.00 56 100.00 100.00 1.35e-01 BMRB 5520 'Ovomucoid Third Domain from Turkey' 100.00 18 100.00 100.00 1.99e-01 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 1.43e-01 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 1.43e-01 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 1.43e-01 PDB 1OVO ; Crystallographic Refinement Of Japanese Quail Ovomucoid, A Kazal-Type Inhibitor, And Model Building Studies Of Complexes With Serine Proteases ; 88.89 56 100.00 100.00 1.80e+00 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 1.43e-01 PDB 1TUR 'Solution Structure Of Turkey Ovomucoid Third Domain As Determined From Nuclear Magnetic Resonance Data' 100.00 56 100.00 100.00 1.43e-01 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 1.43e-01 PDB 1YU6 'Crystal Structure Of The Subtilisin Carlsberg:omtky3 Complex' 100.00 185 100.00 100.00 1.20e-01 PDB 3OVO ; 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)) ; 88.89 56 100.00 100.00 1.80e+00 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 1.43e-01 SWISS-PROT P01003 Ovomucoid 88.89 186 100.00 100.00 1.30e+00 SWISS-PROT P05609 Ovomucoid 100.00 56 100.00 100.00 1.35e-01 SWISS-PROT P52245 Ovomucoid 100.00 56 100.00 100.00 1.43e-01 SWISS-PROT P52263 Ovomucoid 88.89 54 100.00 100.00 1.17e+00 SWISS-PROT P68390 Ovomucoid 100.00 185 100.00 100.00 1.20e-01 stop_ save_ save_OMIPF3_chain_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Ovomucoid Third Domain from Indian Peafowl' _Abbreviation_common OMIPF3 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . _Residue_count 38 _Mol_residue_sequence ; EHRPLCGSDNKTYGNKCNFC NAVVESNGTLTLSHFGKC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 19 GLU 2 20 HIS 3 21 ARG 4 22 PRO 5 23 LEU 6 24 CYS 7 25 GLY 8 26 SER 9 27 ASP 10 28 ASN 11 29 LYS 12 30 THR 13 31 TYR 14 32 GLY 15 33 ASN 16 34 LYS 17 35 CYS 18 36 ASN 19 37 PHE 20 38 CYS 21 39 ASN 22 40 ALA 23 41 VAL 24 42 VAL 25 43 GLU 26 44 SER 27 45 ASN 28 46 GLY 29 47 THR 30 48 LEU 31 49 THR 32 50 LEU 33 51 SER 34 52 HIS 35 53 PHE 36 54 GLY 37 55 LYS 38 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 5413 "P2'-His Turkey Ovomucoid Third Domain" 100.00 51 100.00 100.00 5.04e-14 BMRB 5519 'Ovomucoid Third Domain from Indian Peafowl' 100.00 56 100.00 100.00 3.06e-14 GenBank AAA48995 'ovomucoid protein' 63.16 24 100.00 100.00 5.54e-05 SWISS-PROT P05609 Ovomucoid 100.00 56 100.00 100.00 3.06e-14 SWISS-PROT P52263 Ovomucoid 100.00 54 100.00 100.00 3.70e-14 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $OMIPF3_chain_1 'Indian peafowl' 9049 Eukaryota Metazoa Pavo cristatus $OMIPF3_chain_2 'Indian peafowl' 9049 Eukaryota Metazoa Pavo cristatus 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 $OMIPF3_chain_1 'recombinant technology' . . . . . $OMIPF3_chain_2 '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 $OMIPF3_chain_1 2 mM '[U-13C; U-15N]' $OMIPF3_chain_2 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 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_OMIPF3_chain_1_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 'OMIPF3, chain 1' _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 8.668 0.05 1 2 . 2 ALA N N 128.251 0.1 1 3 . 3 ALA H H 8.446 0.05 1 4 . 3 ALA N N 125.698 0.1 1 5 . 4 VAL H H 8.185 0.05 1 6 . 4 VAL N N 120.073 0.1 1 7 . 5 SER H H 8.27 0.05 1 8 . 5 SER N N 119.485 0.1 1 9 . 6 VAL H H 8.318 0.05 1 10 . 6 VAL N N 121.788 0.1 1 11 . 7 ASP H H 8.649 0.05 1 12 . 7 ASP N N 126.245 0.1 1 13 . 8 CYS H H 8.959 0.05 1 14 . 8 CYS N N 126.98 0.1 1 15 . 9 SER H H 8.761 0.05 1 16 . 9 SER N N 120.557 0.1 1 17 . 10 GLU H H 8.818 0.05 1 18 . 10 GLU N N 120.982 0.1 1 19 . 11 TYR H H 7.638 0.05 1 20 . 11 TYR N N 120.386 0.1 1 21 . 13 LYS H H 9.049 0.05 1 22 . 13 LYS N N 122.24 0.1 1 23 . 15 ALA H H 7.695 0.05 1 24 . 15 ALA N N 119.565 0.1 1 25 . 16 CYS H H 8.543 0.05 1 26 . 16 CYS N N 118.989 0.1 1 27 . 17 THR H H 8.215 0.05 1 28 . 17 THR N N 117.206 0.1 1 29 . 18 LEU H H 8.042 0.05 1 30 . 18 LEU N N 130.916 0.1 1 stop_ save_ save_chemical_shifts_OMIPF3_chain_2_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 'OMIPF3, chain 2' _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 21 3 ARG H H 8.557 0.05 1 2 21 3 ARG N N 126.636 0.1 1 3 23 5 LEU H H 8.77 0.05 1 4 23 5 LEU N N 120.513 0.1 1 5 24 6 CYS H H 8.21 0.05 1 6 24 6 CYS N N 122.213 0.1 1 7 25 7 GLY H H 9.474 0.05 1 8 25 7 GLY N N 117.28 0.1 1 9 26 8 SER H H 9.412 0.05 1 10 26 8 SER N N 119.584 0.1 1 11 27 9 ASP H H 8.385 0.05 1 12 27 9 ASP N N 122.659 0.1 1 13 28 10 ASN H H 8.649 0.05 1 14 28 10 ASN N N 116.811 0.1 1 15 29 11 LYS H H 7.927 0.05 1 16 29 11 LYS N N 120.685 0.1 1 17 30 12 THR H H 8.213 0.05 1 18 30 12 THR N N 121.68 0.1 1 19 31 13 TYR H H 9.879 0.05 1 20 31 13 TYR N N 130.668 0.1 1 21 32 14 GLY H H 9.262 0.05 1 22 32 14 GLY N N 110.844 0.1 1 23 33 15 ASN H H 7.549 0.05 1 24 33 15 ASN N N 110.182 0.1 1 25 34 16 LYS H H 8.971 0.05 1 26 34 16 LYS N N 120.935 0.1 1 27 35 17 CYS H H 8.382 0.05 1 28 35 17 CYS N N 121.73 0.1 1 29 36 18 ASN H H 8.615 0.05 1 30 36 18 ASN N N 119.474 0.1 1 31 37 19 PHE H H 8.121 0.05 1 32 37 19 PHE N N 120.838 0.1 1 33 38 20 CYS H H 9.171 0.05 1 34 38 20 CYS N N 118.01 0.1 1 35 39 21 ASN H H 8.215 0.05 1 36 39 21 ASN N N 120.78 0.1 1 37 40 22 ALA H H 7.284 0.05 1 38 40 22 ALA N N 125.145 0.1 1 39 41 23 VAL H H 8.516 0.05 1 40 41 23 VAL N N 124.983 0.1 1 41 42 24 VAL H H 8.025 0.05 1 42 42 24 VAL N N 122.025 0.1 1 43 43 25 GLU H H 7.856 0.05 1 44 43 25 GLU N N 122.382 0.1 1 45 44 26 SER H H 7.835 0.05 1 46 44 26 SER N N 114.436 0.1 1 47 45 27 ASN H H 8.464 0.05 1 48 45 27 ASN N N 121.881 0.1 1 49 46 28 GLY H H 8.088 0.05 1 50 46 28 GLY N N 104.548 0.1 1 51 47 29 THR H H 7.615 0.05 1 52 47 29 THR N N 112.32 0.1 1 53 48 30 LEU H H 7.741 0.05 1 54 48 30 LEU N N 126.255 0.1 1 55 49 31 THR H H 8.588 0.05 1 56 49 31 THR N N 117.134 0.1 1 57 50 32 LEU H H 8.761 0.05 1 58 50 32 LEU N N 123.285 0.1 1 59 51 33 SER H H 8.983 0.05 1 60 51 33 SER N N 124.789 0.1 1 61 52 34 HIS H H 7.283 0.05 1 62 52 34 HIS N N 109.205 0.1 1 63 53 35 PHE H H 9.131 0.05 1 64 53 35 PHE N N 120.737 0.1 1 65 54 36 GLY H H 8.776 0.05 1 66 54 36 GLY N N 115.917 0.1 1 67 55 37 LYS H H 8.025 0.05 1 68 55 37 LYS N N 115.07 0.1 1 69 56 38 CYS H H 8.215 0.05 1 70 56 38 CYS N N 125.84 0.1 1 stop_ save_ save_T1_relaxation_chain_1_500_pH6 _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 'OMIPF3, chain 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 ALA N 0.925 0.065 2 4 VAL N 0.699 0.048 3 5 SER N 0.540 0.052 4 6 VAL N 0.495 0.046 5 7 ASP N 0.438 0.030 6 8 CYS N 0.406 0.028 7 9 SER N 0.362 0.025 8 10 GLU N 0.387 0.027 9 11 TYR N 0.409 0.028 10 13 LYS N 0.390 0.027 11 15 ALA N 0.438 0.063 12 16 CYS N 0.458 0.040 13 17 THR N 0.543 0.082 14 18 LEU N 0.662 0.072 stop_ save_ save_T1_relaxation_chain_2_500_pH6 _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 'OMIPF3, chain 2' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 ARG N 0.520 0.077 2 5 LEU N 0.386 0.026 3 6 CYS N 0.389 0.027 4 7 GLY N 0.355 0.024 5 8 SER N 0.357 0.025 6 9 ASP N 0.352 0.024 7 10 ASN N 0.350 0.024 8 11 LYS N 0.381 0.026 9 12 THR N 0.384 0.026 10 13 TYR N 0.380 0.026 11 14 GLY N 0.374 0.026 12 15 ASN N 0.373 0.026 13 16 LYS N 0.369 0.025 14 17 CYS N 0.374 0.026 15 18 ASN N 0.355 0.024 16 19 PHE N 0.348 0.024 17 20 CYS N 0.364 0.025 18 21 ASN N 0.383 0.026 19 22 ALA N 0.370 0.025 20 23 VAL N 0.362 0.025 21 24 VAL N 0.378 0.026 22 25 GLU N 0.381 0.026 23 26 SER N 0.4 0.028 24 27 ASN N 0.373 0.026 25 28 GLY N 0.413 0.028 26 29 THR N 0.427 0.029 27 30 LEU N 0.406 0.028 28 31 THR N 0.369 0.025 29 32 LEU N 0.387 0.027 30 33 SER N 0.363 0.025 31 34 HIS N 0.380 0.026 32 35 PHE N 0.375 0.026 33 36 GLY N 0.362 0.025 34 37 LYS N 0.421 0.029 35 38 CYS N 0.370 0.025 stop_ save_ save_T1_relaxation_chain_1_600_pH6 _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 'OMIPF3, chain 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 ALA N 1.0 0.069 2 4 VAL N 0.763 0.053 3 5 SER N 0.581 0.040 4 6 VAL N 0.549 0.053 5 7 ASP N 0.558 0.043 6 8 CYS N 0.476 0.033 7 9 SER N 0.390 0.027 8 10 GLU N 0.427 0.029 9 11 TYR N 0.497 0.034 10 13 LYS N 0.483 0.033 11 15 ALA N 0.510 0.066 12 16 CYS N 0.564 0.039 13 17 THR N 0.671 0.136 14 18 LEU N 0.793 0.088 stop_ save_ save_T1_relaxation_chain_2_600_pH6 _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 'OMIPF3, chain 2' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 ARG N 0.561 0.054 2 5 LEU N 0.462 0.032 3 6 CYS N 0.476 0.033 4 7 GLY N 0.427 0.029 5 8 SER N 0.440 0.030 6 9 ASP N 0.425 0.029 7 10 ASN N 0.429 0.030 8 11 LYS N 0.465 0.032 9 12 THR N 0.473 0.033 10 13 TYR N 0.456 0.031 11 14 GLY N 0.456 0.031 12 15 ASN N 0.434 0.030 13 16 LYS N 0.418 0.029 14 17 CYS N 0.434 0.030 15 18 ASN N 0.384 0.026 16 19 PHE N 0.460 0.032 17 20 CYS N 0.448 0.031 18 21 ASN N 0.448 0.031 19 22 ALA N 0.456 0.031 20 23 VAL N 0.471 0.032 21 24 VAL N 0.393 0.027 22 25 GLU N 0.450 0.031 23 26 SER N 0.473 0.033 24 27 ASN N 0.431 0.030 25 28 GLY N 0.497 0.034 26 29 THR N 0.495 0.034 27 30 LEU N 0.512 0.035 28 31 THR N 0.450 0.031 29 32 LEU N 0.454 0.031 30 33 SER N 0.454 0.031 31 34 HIS N 0.343 0.035 32 35 PHE N 0.440 0.030 33 36 GLY N 0.452 0.031 34 37 LYS N 0.5 0.035 35 38 CYS N 0.460 0.032 stop_ save_ save_T1_relaxation_chain_1_600_pH39 _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 'OMIPF3, chain 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 ALA N 1.111 0.318 2 3 ALA N 1.041 0.072 3 4 VAL N 0.854 0.059 4 5 SER N 0.649 0.045 5 6 VAL N 0.602 0.042 6 7 ASP N 0.487 0.034 7 8 CYS N 0.526 0.036 8 9 SER N 0.507 0.035 9 10 GLU N 0.344 0.046 10 11 TYR N 0.515 0.035 11 13 LYS N 0.467 0.032 12 15 ALA N 0.485 0.043 13 16 CYS N 0.574 0.040 14 17 THR N 0.649 0.045 15 18 LEU N 0.775 0.064 stop_ save_ save_T1_relaxation_chain_2_600_pH39 _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 'OMIPF3, chain 2' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 HIS N 0.892 0.146 2 3 ARG N 0.602 0.042 3 5 LEU N 0.460 0.032 4 6 CYS N 0.452 0.031 5 7 GLY N 0.392 0.027 6 8 SER N 0.378 0.026 7 9 ASP N 0.418 0.029 8 10 ASN N 0.421 0.029 9 11 LYS N 0.473 0.033 10 12 THR N 0.450 0.031 11 13 TYR N 0.483 0.033 12 14 GLY N 0.406 0.028 13 15 ASN N 0.462 0.032 14 16 LYS N 0.324 0.034 15 17 CYS N 0.429 0.030 16 18 ASN N 0.487 0.034 17 19 PHE N 0.354 0.031 18 20 CYS N 0.411 0.029 19 21 ASN N 0.321 0.027 20 22 ALA N 0.414 0.029 21 23 VAL N 0.429 0.030 22 24 VAL N 0.390 0.027 23 25 GLU N 0.350 0.042 24 26 SER N 0.416 0.029 25 27 ASN N 0.423 0.029 26 28 GLY N 0.483 0.033 27 29 THR N 0.510 0.035 28 30 LEU N 0.502 0.035 29 31 THR N 0.460 0.032 30 32 LEU N 0.438 0.030 31 33 SER N 0.460 0.032 32 34 HIS N 0.359 0.032 33 35 PHE N 0.448 0.031 34 36 GLY N 0.436 0.030 35 37 LYS N 0.418 0.036 36 38 CYS N 0.392 0.027 stop_ save_ save_T1_relaxation_chain_1_750_pH6 _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 'OMIPF3, chain 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 ALA N 0.934 0.064 2 4 VAL N 0.847 0.080 3 5 SER N 0.649 0.071 4 6 VAL N 0.571 0.039 5 7 ASP N 0.568 0.048 6 8 CYS N 0.558 0.042 7 10 GLU N 0.540 0.037 8 11 TYR N 0.581 0.040 9 13 LYS N 0.549 0.038 10 15 ALA N 0.571 0.072 11 16 CYS N 0.564 0.207 12 17 THR N 0.602 0.068 13 18 LEU N 0.847 0.084 stop_ save_ save_T1_relaxation_chain_2_750_pH6 _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 'OMIPF3, chain 2' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 ARG N 0.571 0.126 2 6 CYS N 0.531 0.037 3 7 GLY N 0.495 0.034 4 8 SER N 0.531 0.041 5 9 ASP N 0.467 0.032 6 10 ASN N 0.510 0.035 7 11 LYS N 0.520 0.036 8 12 THR N 0.568 0.039 9 13 TYR N 0.574 0.039 10 14 GLY N 0.518 0.039 11 15 ASN N 0.540 0.040 12 16 LYS N 0.462 0.036 13 17 CYS N 0.546 0.040 14 18 ASN N 0.502 0.035 15 19 PHE N 0.471 0.032 16 20 CYS N 0.487 0.034 17 21 ASN N 0.5 0.035 18 22 ALA N 0.476 0.033 19 23 VAL N 0.487 0.034 20 24 VAL N 0.497 0.038 21 25 GLU N 0.520 0.036 22 26 SER N 0.531 0.037 23 27 ASN N 0.505 0.038 24 28 GLY N 0.543 0.037 25 29 THR N 0.540 0.037 26 30 LEU N 0.564 0.039 27 31 THR N 0.510 0.036 28 32 LEU N 0.512 0.035 29 33 SER N 0.526 0.039 30 34 HIS N 0.534 0.037 31 35 PHE N 0.549 0.045 32 36 GLY N 0.510 0.035 33 37 LYS N 0.564 0.039 34 38 CYS N 0.507 0.035 stop_ save_ save_T1_relaxation_chain_1_750_pH39 _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 'OMIPF3, chain 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 ALA N 1.25 0.087 2 3 ALA N 1.086 0.075 3 4 VAL N 0.833 0.058 4 5 SER N 0.666 0.046 5 6 VAL N 0.671 0.046 6 7 ASP N 0.602 0.042 7 8 CYS N 0.636 0.044 8 9 SER N 0.657 0.045 9 10 GLU N 0.555 0.038 10 11 TYR N 0.621 0.043 11 13 LYS N 0.558 0.039 12 15 ALA N 0.632 0.060 13 16 CYS N 0.684 0.047 14 17 THR N 0.709 0.049 15 18 LEU N 0.833 0.058 stop_ save_ save_T1_relaxation_chain_2_750_pH39 _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 'OMIPF3, chain 2' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 HIS N 0.806 0.091 2 3 ARG N 0.628 0.043 3 5 LEU N 0.552 0.038 4 6 CYS N 0.588 0.041 5 7 GLY N 0.571 0.039 6 8 SER N 0.526 0.036 7 9 ASP N 0.512 0.035 8 10 ASN N 0.523 0.036 9 11 LYS N 0.546 0.038 10 12 THR N 0.549 0.038 11 13 TYR N 0.595 0.041 12 14 GLY N 0.595 0.041 13 15 ASN N 0.574 0.039 14 16 LYS N 0.606 0.043 15 17 CYS N 0.578 0.040 16 18 ASN N 0.529 0.036 17 19 PHE N 0.568 0.039 18 20 CYS N 0.584 0.041 19 21 ASN N 0.568 0.039 20 22 ALA N 0.578 0.040 21 23 VAL N 0.515 0.036 22 24 VAL N 0.543 0.038 23 25 GLU N 0.537 0.037 24 26 SER N 0.574 0.040 25 27 ASN N 0.529 0.036 26 28 GLY N 0.613 0.042 27 29 THR N 0.609 0.042 28 30 LEU N 0.598 0.041 29 31 THR N 0.523 0.036 30 32 LEU N 0.561 0.039 31 33 SER N 0.555 0.038 32 34 HIS N 0.588 0.041 33 35 PHE N 0.574 0.039 34 36 GLY N 0.546 0.038 35 37 LYS N 0.581 0.040 36 38 CYS N 0.540 0.037 stop_ save_ save_15N_T2_chain_1_500_pH6 _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 'OMIPF3, chain 1' _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 0.473 0.037 . . 2 4 VAL N 0.456 0.044 . . 3 5 SER N 0.316 0.031 . . 4 6 VAL N 0.288 0.023 . . 5 7 ASP N 0.190 0.013 . . 6 8 CYS N 0.188 0.013 . . 7 9 SER N 0.210 0.014 . . 8 10 GLU N 0.146 0.010 . . 9 11 TYR N 0.197 0.013 . . 10 13 LYS N 0.217 0.015 . . 11 15 ALA N 0.165 0.022 . . 12 16 CYS N 0.222 0.021 . . 13 17 THR N 0.285 0.032 . . 14 18 LEU N 0.512 0.066 . . stop_ save_ save_15N_T2_chain_2_500_pH6 _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 'OMIPF3, chain 2' _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 ARG N 0.257 0.031 . . 2 5 LEU N 0.180 0.012 . . 3 6 CYS N 0.209 0.014 . . 4 7 GLY N 0.188 0.013 . . 5 8 SER N 0.183 0.012 . . 6 9 ASP N 0.189 0.013 . . 7 10 ASN N 0.201 0.014 . . 8 11 LYS N 0.204 0.014 . . 9 12 THR N 0.215 0.015 . . 10 13 TYR N 0.213 0.014 . . 11 14 GLY N 0.189 0.015 . . 12 15 ASN N 0.196 0.013 . . 13 16 LYS N 0.170 0.011 . . 14 17 CYS N 0.194 0.013 . . 15 18 ASN N 0.189 0.013 . . 16 19 PHE N 0.187 0.013 . . 17 20 CYS N 0.188 0.013 . . 18 21 ASN N 0.194 0.013 . . 19 22 ALA N 0.196 0.013 . . 20 23 VAL N 0.186 0.017 . . 21 24 VAL N 0.176 0.018 . . 22 25 GLU N 0.195 0.013 . . 23 26 SER N 0.210 0.014 . . 24 27 ASN N 0.197 0.013 . . 25 28 GLY N 0.226 0.015 . . 26 29 THR N 0.219 0.015 . . 27 30 LEU N 0.205 0.014 . . 28 31 THR N 0.196 0.013 . . 29 32 LEU N 0.211 0.014 . . 30 33 SER N 0.192 0.013 . . 31 34 HIS N 0.188 0.013 . . 32 35 PHE N 0.193 0.013 . . 33 36 GLY N 0.188 0.013 . . 34 37 LYS N 0.207 0.014 . . 35 38 CYS N 0.193 0.013 . . stop_ save_ save_15N_T2_chain_1_600_pH6 _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 'OMIPF3, chain 1' _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 0.460 0.032 . . 2 4 VAL N 0.390 0.039 . . 3 5 SER N 0.287 0.028 . . 4 6 VAL N 0.251 0.024 . . 5 7 ASP N 0.168 0.016 . . 6 8 CYS N 0.174 0.012 . . 7 9 SER N 0.248 0.017 . . 8 10 GLU N 0.132 0.009 . . 9 11 TYR N 0.189 0.013 . . 10 13 LYS N 0.204 0.014 . . 11 15 ALA N 0.144 0.018 . . 12 16 CYS N 0.206 0.020 . . 13 17 THR N 0.247 0.029 . . 14 18 LEU N 0.497 0.068 . . stop_ save_ save_15N_T2_chain_2_600_pH6 _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 'OMIPF3, chain 2' _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 ARG N 0.219 0.025 . . 2 5 LEU N 0.194 0.013 . . 3 6 CYS N 0.209 0.014 . . 4 7 GLY N 0.180 0.012 . . 5 8 SER N 0.177 0.012 . . 6 9 ASP N 0.183 0.012 . . 7 10 ASN N 0.184 0.012 . . 8 11 LYS N 0.205 0.014 . . 9 12 THR N 0.205 0.014 . . 10 13 TYR N 0.193 0.013 . . 11 14 GLY N 0.177 0.012 . . 12 15 ASN N 0.172 0.012 . . 13 16 LYS N 0.170 0.011 . . 14 17 CYS N 0.180 0.012 . . 15 18 ASN N 0.193 0.013 . . 16 19 PHE N 0.176 0.012 . . 17 20 CYS N 0.178 0.012 . . 18 21 ASN N 0.162 0.011 . . 19 22 ALA N 0.174 0.012 . . 20 23 VAL N 0.168 0.011 . . 21 24 VAL N 0.187 0.013 . . 22 25 GLU N 0.176 0.012 . . 23 26 SER N 0.186 0.013 . . 24 27 ASN N 0.185 0.012 . . 25 28 GLY N 0.194 0.013 . . 26 29 THR N 0.217 0.015 . . 27 30 LEU N 0.195 0.013 . . 28 31 THR N 0.198 0.013 . . 29 32 LEU N 0.202 0.014 . . 30 33 SER N 0.177 0.012 . . 31 34 HIS N 0.175 0.012 . . 32 35 PHE N 0.183 0.012 . . 33 36 GLY N 0.172 0.012 . . 34 37 LYS N 0.217 0.015 . . 35 38 CYS N 0.182 0.012 . . stop_ save_ save_15N_T2_chain_1_600_pH39 _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 'OMIPF3, chain 1' _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 2 ALA N 0.440 0.030 . . 2 3 ALA N 0.645 0.045 . . 3 4 VAL N 0.469 0.032 . . 4 5 SER N 0.314 0.022 . . 5 6 VAL N 0.265 0.018 . . 6 7 ASP N 0.229 0.016 . . 7 8 CYS N 0.192 0.013 . . 8 9 SER N 0.121 0.008 . . 9 10 GLU N 0.198 0.013 . . 10 11 TYR N 0.177 0.012 . . 11 13 LYS N 0.204 0.014 . . 12 15 ALA N 0.124 0.013 . . 13 16 CYS N 0.235 0.016 . . 14 17 THR N 0.354 0.024 . . 15 18 LEU N 0.460 0.033 . . stop_ save_ save_15N_T2_chain_2_600_pH39 _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 'OMIPF3, chain 2' _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 2 HIS N 0.280 0.028 . . 2 3 ARG N 0.331 0.016 . . 3 5 LEU N 0.194 0.013 . . 4 6 CYS N 0.199 0.013 . . 5 7 GLY N 0.183 0.012 . . 6 8 SER N 0.182 0.012 . . 7 9 ASP N 0.167 0.011 . . 8 10 ASN N 0.165 0.011 . . 9 11 LYS N 0.177 0.012 . . 10 12 THR N 0.208 0.014 . . 11 13 TYR N 0.190 0.013 . . 12 14 GLY N 0.224 0.015 . . 13 15 ASN N 0.150 0.010 . . 14 16 LYS N 0.210 0.014 . . 15 17 CYS N 0.168 0.011 . . 16 18 ASN N 0.214 0.014 . . 17 19 PHE N 0.198 0.013 . . 18 20 CYS N 0.167 0.011 . . 19 21 ASN N 0.187 0.013 . . 20 22 ALA N 0.164 0.011 . . 21 23 VAL N 0.154 0.010 . . 22 24 VAL N 0.149 0.010 . . 23 25 GLU N 0.147 0.010 . . 24 26 SER N 0.201 0.014 . . 25 27 ASN N 0.199 0.013 . . 26 28 GLY N 0.187 0.013 . . 27 29 THR N 0.206 0.014 . . 28 30 LEU N 0.191 0.013 . . 29 31 THR N 0.192 0.013 . . 30 32 LEU N 0.207 0.014 . . 31 33 SER N 0.164 0.011 . . 32 34 HIS N 0.169 0.011 . . 33 35 PHE N 0.193 0.013 . . 34 36 GLY N 0.181 0.012 . . 35 37 LYS N 0.207 0.014 . . 36 38 CYS N 0.193 0.013 . . stop_ save_ save_15N_T2_chain_1_750_pH6 _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 'OMIPF3, chain 1' _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 0.25 0.018 . . 2 4 VAL N 0.290 0.029 . . 3 5 SER N 0.186 0.019 . . 4 6 VAL N 0.183 0.016 . . 5 7 ASP N 0.125 0.008 . . 6 8 CYS N 0.129 0.009 . . 7 9 SER N 0.156 0.010 . . 8 10 GLU N 0.095 0.006 . . 9 11 TYR N 0.140 0.009 . . 10 13 LYS N 0.170 0.012 . . 11 15 ALA N 0.102 0.013 . . 12 16 CYS N 0.133 0.012 . . 13 17 THR N 0.154 0.015 . . 14 18 LEU N 0.322 0.039 . . stop_ save_ save_15N_T2_chain_2_750_pH6 _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 'OMIPF3, chain 2' _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 ARG N 0.153 0.017 . . 2 5 LEU N 0.126 0.008 . . 3 6 CYS N 0.170 0.011 . . 4 7 GLY N 0.147 0.010 . . 5 8 SER N 0.144 0.010 . . 6 9 ASP N 0.152 0.010 . . 7 10 ASN N 0.166 0.011 . . 8 11 LYS N 0.157 0.011 . . 9 12 THR N 0.163 0.011 . . 10 13 TYR N 0.148 0.010 . . 11 14 GLY N 0.136 0.009 . . 12 15 ASN N 0.143 0.010 . . 13 16 LYS N 0.120 0.008 . . 14 17 CYS N 0.145 0.010 . . 15 18 ASN N 0.148 0.010 . . 16 19 PHE N 0.146 0.010 . . 17 20 CYS N 0.153 0.010 . . 18 21 ASN N 0.151 0.010 . . 19 22 ALA N 0.160 0.011 . . 20 23 VAL N 0.165 0.011 . . 21 24 VAL N 0.156 0.010 . . 22 25 GLU N 0.170 0.011 . . 23 26 SER N 0.161 0.011 . . 24 27 ASN N 0.141 0.009 . . 25 28 GLY N 0.164 0.011 . . 26 29 THR N 0.167 0.011 . . 27 30 LEU N 0.161 0.011 . . 28 31 THR N 0.151 0.010 . . 29 32 LEU N 0.166 0.011 . . 30 33 SER N 0.149 0.010 . . 31 34 HIS N 0.124 0.008 . . 32 35 PHE N 0.133 0.009 . . 33 36 GLY N 0.153 0.010 . . 34 37 LYS N 0.177 0.012 . . 35 38 CYS N 0.153 0.010 . . stop_ save_ save_15N_T2_chain_1_750_pH39 _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 'OMIPF3, chain 1' _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 2 ALA N 0.490 0.034 . . 2 3 ALA N 0.507 0.095 . . 3 4 VAL N 0.392 0.034 . . 4 5 SER N 0.287 0.020 . . 5 6 VAL N 0.215 0.015 . . 6 7 ASP N 0.176 0.012 . . 7 8 CYS N 0.153 0.010 . . 8 9 SER N 0.104 0.007 . . 9 10 GLU N 0.113 0.007 . . 10 11 TYR N 0.143 0.010 . . 11 13 LYS N 0.163 0.011 . . 12 15 ALA N 0.086 0.009 . . 13 16 CYS N 0.204 0.014 . . 14 17 THR N 0.261 0.018 . . 15 18 LEU N 0.357 0.028 . . stop_ save_ save_15N_T2_chain_2_750_pH39 _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 'OMIPF3, chain 2' _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 ARG N 0.265 0.003 . . 2 5 LEU N 0.161 0.011 . . 3 6 CYS N 0.163 0.011 . . 4 7 GLY N 0.150 0.010 . . 5 8 SER N 0.132 0.009 . . 6 9 ASP N 0.144 0.010 . . 7 10 ASN N 0.155 0.010 . . 8 11 LYS N 0.157 0.011 . . 9 12 THR N 0.166 0.011 . . 10 13 TYR N 0.152 0.010 . . 11 14 GLY N 0.174 0.012 . . 12 15 ASN N 0.160 0.011 . . 13 16 LYS N 0.169 0.011 . . 14 17 CYS N 0.151 0.010 . . 15 18 ASN N 0.164 0.011 . . 16 19 PHE N 0.148 0.010 . . 17 20 CYS N 0.156 0.010 . . 18 21 ASN N 0.157 0.011 . . 19 22 ALA N 0.166 0.011 . . 20 23 VAL N 0.152 0.010 . . 21 24 VAL N 0.125 0.008 . . 22 25 GLU N 0.155 0.010 . . 23 26 SER N 0.148 0.010 . . 24 27 ASN N 0.157 0.011 . . 25 28 GLY N 0.159 0.011 . . 26 29 THR N 0.152 0.010 . . 27 30 LEU N 0.151 0.010 . . 28 31 THR N 0.142 0.009 . . 29 32 LEU N 0.162 0.011 . . 30 33 SER N 0.153 0.010 . . 31 34 HIS N 0.145 0.010 . . 32 35 PHE N 0.159 0.011 . . 33 36 GLY N 0.153 0.010 . . 34 37 LYS N 0.165 0.011 . . 35 38 CYS N 0.138 0.009 . . stop_ save_ save_heteronuclear_NOE_chain_1_500_pH6 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'OMIPF3, chain 1' _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 -1.3 0.04 4 VAL -0.4 0.10 5 SER 0.00 0.270 6 VAL 0.26 0.10 7 ASP 0.63 0.044 8 CYS 0.68 0.048 9 SER 0.72 0.050 10 GLU 0.62 0.043 11 TYR 0.64 0.045 13 LYS 0.55 0.038 15 ALA 0.54 0.107 16 CYS 0.51 0.135 17 THR 0.0 0.174 18 LEU -0.36 0.15 stop_ save_ save_heteronuclear_NOE_chain_2_500_pH6 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'OMIPF3, chain 2' _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 ARG 0.17 0.141 5 LEU 0.58 0.041 6 CYS 0.76 0.053 7 GLY 0.62 0.043 8 SER 0.66 0.046 9 ASP 0.65 0.046 10 ASN 0.59 0.041 11 LYS 0.66 0.046 12 THR 0.62 0.043 13 TYR 0.58 0.041 14 GLY 0.66 0.046 15 ASN 0.59 0.041 16 LYS 0.65 0.045 17 CYS 0.59 0.041 18 ASN 0.57 0.040 19 PHE 0.67 0.047 20 CYS 0.69 0.048 21 ASN 0.69 0.048 22 ALA 0.63 0.044 23 VAL 0.66 0.046 24 VAL 0.68 0.047 25 GLU 0.51 0.035 26 SER 0.62 0.039 27 ASN 0.72 0.050 28 GLY 0.57 0.040 29 THR 0.61 0.042 30 LEU 0.68 0.048 31 THR 0.64 0.045 32 LEU 0.68 0.047 33 SER 0.77 0.054 34 HIS 0.66 0.046 35 PHE 0.65 0.046 36 GLY 0.61 0.042 37 LYS 0.65 0.045 38 CYS 0.63 0.044 stop_ save_ save_heteronuclear_NOE_chain_1_600_pH6 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'OMIPF3, chain 1' _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 -1.26 0.03 4 VAL -0.11 0.15 5 SER 0.22 0.19 6 VAL 0.44 0.131 7 ASP 0.65 0.046 8 CYS 0.73 0.051 9 SER 0.70 0.049 10 GLU 0.70 0.049 11 TYR 0.73 0.051 13 LYS 0.67 0.049 15 ALA 0.52 0.106 16 CYS 0.60 0.145 17 THR 0.30 0.123 18 LEU -0.46 0.21 stop_ save_ save_heteronuclear_NOE_chain_2_600_pH6 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'OMIPF3, chain 2' _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 ARG 0.37 0.125 5 LEU 0.75 0.052 6 CYS 0.79 0.055 7 GLY 0.72 0.051 8 SER 0.70 0.049 9 ASP 0.65 0.046 10 ASN 0.73 0.051 11 LYS 0.78 0.055 12 THR 0.74 0.052 13 TYR 0.74 0.052 14 GLY 0.75 0.052 15 ASN 0.71 0.050 16 LYS 0.71 0.049 17 CYS 0.70 0.049 18 ASN 0.81 0.056 19 PHE 0.76 0.053 20 CYS 0.84 0.058 21 ASN 0.78 0.055 22 ALA 0.77 0.054 23 VAL 0.71 0.050 24 VAL 0.71 0.050 25 GLU 0.75 0.052 26 SER 0.80 0.056 27 ASN 0.78 0.054 28 GLY 0.69 0.048 29 THR 0.67 0.047 30 LEU 0.71 0.049 31 THR 0.78 0.054 32 LEU 0.7 0.049 33 SER 0.68 0.047 34 HIS 0.80 0.056 35 PHE 0.72 0.050 36 GLY 0.72 0.050 37 LYS 0.58 0.041 38 CYS 0.80 0.056 stop_ save_ save_heteronuclear_NOE_chain_1_600_pH39 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'OMIPF3, chain 1' _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 -1.5 0.04 3 ALA -0.8 0.02 4 VAL -0.0 0.05 5 SER 0.08 0.005 6 VAL 0.38 0.027 7 ASP 0.61 0.042 8 CYS 0.66 0.046 9 SER 0.62 0.043 10 GLU 0.67 0.047 11 TYR 0.66 0.046 13 LYS 0.63 0.044 15 ALA 0.51 0.075 16 CYS 0.60 0.042 17 THR 0.34 0.024 18 LEU -0.2 0.15 stop_ save_ save_heteronuclear_NOE_chain_2_600_pH39 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'OMIPF3, chain 2' _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 HIS -0.1 0.05 3 ARG 0.36 0.024 5 LEU 0.70 0.049 6 CYS 0.55 0.038 7 GLY 0.71 0.049 8 SER 0.71 0.049 9 ASP 0.68 0.047 10 ASN 0.64 0.045 11 LYS 0.77 0.054 12 THR 0.73 0.051 13 TYR 0.75 0.052 14 GLY 0.69 0.048 15 ASN 0.69 0.048 16 LYS 0.64 0.045 17 CYS 0.59 0.041 18 ASN 0.72 0.050 19 PHE 0.72 0.050 20 CYS 0.74 0.052 21 ASN 0.78 0.054 22 ALA 0.69 0.048 23 VAL 0.78 0.055 24 VAL 0.68 0.047 25 GLU 0.65 0.045 26 SER 0.73 0.051 27 ASN 0.70 0.049 28 GLY 0.61 0.042 29 THR 0.66 0.046 30 LEU 0.67 0.047 31 THR 0.74 0.052 32 LEU 0.68 0.047 33 SER 0.65 0.046 34 HIS 0.72 0.050 35 PHE 0.72 0.050 36 GLY 0.71 0.050 37 LYS 0.61 0.038 38 CYS 0.78 0.054 stop_ save_ save_heteronuclear_NOE_chain_1_750_pH6 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 750 _Mol_system_component_name 'OMIPF3, chain 1' _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 -0.5 -0.01 4 VAL -0.02 0.15 5 SER 0.53 0.237 6 VAL 0.68 0.149 7 ASP 0.72 0.050 8 CYS 0.76 0.053 9 SER 0.85 0.059 10 GLU 0.83 0.058 11 TYR 0.79 0.055 13 LYS 0.80 0.056 15 ALA 0.71 0.112 16 CYS 0.72 0.100 17 THR 0.47 0.234 18 LEU 0.23 0.10 stop_ save_ save_heteronuclear_NOE_chain_2_750_pH6 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 750 _Mol_system_component_name 'OMIPF3, chain 2' _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 ARG 0.56 0.140 5 LEU 0.85 0.059 6 CYS 0.80 0.056 7 GLY 0.79 0.055 8 SER 0.80 0.056 9 ASP 0.82 0.057 10 ASN 0.78 0.055 11 LYS 0.81 0.056 12 THR 0.81 0.056 13 TYR 0.84 0.059 14 GLY 0.78 0.054 15 ASN 0.87 0.061 16 LYS 0.81 0.057 17 CYS 0.74 0.052 18 ASN 0.85 0.059 19 PHE 0.82 0.057 20 CYS 0.77 0.054 21 ASN 0.85 0.059 22 ALA 0.80 0.056 23 VAL 0.87 0.061 24 VAL 0.81 0.057 25 GLU 0.83 0.058 26 SER 0.79 0.055 27 ASN 0.75 0.052 28 GLY 0.74 0.052 29 THR 0.76 0.053 30 LEU 0.79 0.055 31 THR 0.82 0.057 32 LEU 0.82 0.057 33 SER 0.77 0.053 34 HIS 0.78 0.055 35 PHE 0.86 0.060 36 GLY 0.85 0.059 37 LYS 0.85 0.059 38 CYS 0.78 0.055 stop_ save_ save_heteronuclear_NOE_chain_1_750_pH39 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 750 _Mol_system_component_name 'OMIPF3, chain 1' _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 -0.9 -0.02 3 ALA -0.5 -0.01 4 VAL -0.0 -0.05 5 SER 0.48 0.034 6 VAL 0.64 0.045 7 ASP 0.68 0.048 8 CYS 0.71 0.050 9 SER 0.64 0.045 10 GLU 0.70 0.049 11 TYR 0.73 0.051 13 LYS 0.82 0.057 15 ALA 0.69 0.078 16 CYS 0.76 0.053 17 THR 0.46 0.032 18 LEU 0.06 0.04 stop_ save_ save_heteronuclear_NOE_chain_2_750_pH39 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 750 _Mol_system_component_name 'OMIPF3, chain 2' _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 HIS 0.09 0.08 3 ARG 0.53 0.036 5 LEU 0.79 0.055 6 CYS 0.73 0.051 7 GLY 0.76 0.053 8 SER 0.80 0.056 9 ASP 0.81 0.056 10 ASN 0.73 0.051 11 LYS 0.79 0.055 12 THR 0.75 0.053 13 TYR 0.81 0.057 14 GLY 0.77 0.054 15 ASN 0.64 0.044 16 LYS 0.75 0.053 17 CYS 0.65 0.045 18 ASN 0.77 0.054 19 PHE 0.83 0.058 20 CYS 0.82 0.057 21 ASN 0.85 0.059 22 ALA 0.81 0.057 23 VAL 0.79 0.055 24 VAL 0.71 0.049 25 GLU 0.73 0.051 26 SER 0.79 0.055 27 ASN 0.73 0.051 28 GLY 0.59 0.041 29 THR 0.70 0.049 30 LEU 0.74 0.052 31 THR 0.83 0.058 32 LEU 0.80 0.056 33 SER 0.71 0.050 34 HIS 0.81 0.057 35 PHE 0.74 0.051 36 GLY 0.77 0.054 37 LYS 0.84 0.059 38 CYS 0.78 0.054 stop_ save_