data_5519 ####################### # 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 5519 _BMRB_flat_file_name bmr5519.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" 152 "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 5518 'OMTKY3 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_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 $OMIPF3 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_OMIPF3 _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 56 _Mol_residue_sequence ; LAAVSVDCSEYPKPACTLEH 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 HIS 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 4068 'turkey ovomucoid third domain' 100.00 56 98.21 100.00 2.41e-24 BMRB 42 'ovomucoid third domain' 100.00 56 98.21 100.00 2.41e-24 BMRB 4864 'Ovomucoid Third Domain from Turkey' 100.00 56 98.21 100.00 2.41e-24 BMRB 4865 'Ovomucoid Third Domain from Turkey' 100.00 56 98.21 100.00 2.41e-24 BMRB 507 'ovomucoid third domain' 100.00 56 98.21 100.00 2.41e-24 BMRB 5411 'Turkey Ovomucoid Third Domain' 91.07 51 98.04 100.00 9.97e-22 BMRB 5413 "P2'-His Turkey Ovomucoid Third Domain" 91.07 51 100.00 100.00 2.60e-22 BMRB 5414 "P2'-Glu Turkey Ovomucoid Third Domain" 91.07 51 98.04 98.04 1.53e-21 BMRB 5415 "P2'-Asp Turkey Ovomucoid Third Domain" 91.07 51 98.04 98.04 1.98e-21 BMRB 5448 'Turkey Ovomucoid Third Domain' 91.07 51 98.04 100.00 9.97e-22 BMRB 5518 'Ovomucoid Third Domain from Turkey' 100.00 56 98.21 100.00 2.41e-24 BMRB 5521 'Ovomucoid Third Domain from Indian Peafowl' 67.86 38 100.00 100.00 3.00e-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 98.21 100.00 2.41e-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 98.21 100.00 2.41e-24 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 98.21 100.00 2.41e-24 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 98.21 100.00 2.41e-24 PDB 1R0R ; 1.1 Angstrom Resolution Structure Of The Complex Between The Protein Inhibitor, Omtky3, And The Serine Protease, Subtilisin Carlsberg ; 91.07 51 98.04 100.00 9.97e-22 PDB 1SGR 'Leu 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B' 91.07 51 98.04 100.00 9.97e-22 PDB 1TUR 'Solution Structure Of Turkey Ovomucoid Third Domain As Determined From Nuclear Magnetic Resonance Data' 100.00 56 98.21 100.00 2.41e-24 PDB 1TUS ; Solution Structure Of Reactive-Site Hydrolyzed Turkey Ovomucoid Third Domain By Nuclear Magnetic Resonance And Distance Geometry Methods ; 100.00 56 98.21 100.00 2.41e-24 PDB 2GKR 'Crystal Structure Of The N-Terminally Truncated Omtky3- Del(1-5)' 91.07 51 98.04 100.00 9.97e-22 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 98.21 100.00 2.41e-24 SWISS-PROT P05609 Ovomucoid 100.00 56 100.00 100.00 6.45e-25 SWISS-PROT P52245 Ovomucoid 100.00 56 98.21 100.00 2.41e-24 SWISS-PROT P52263 Ovomucoid 96.43 54 100.00 100.00 7.26e-24 SWISS-PROT P68436 Ovomucoid 100.00 56 98.21 100.00 2.41e-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 $OMIPF3 '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 '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 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_OMIPF3_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 _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 8.653 0.05 1 2 . 2 ALA C C 176.91 0.1 1 3 . 2 ALA N N 128.226 0.1 1 4 . 3 ALA H H 8.432 0.05 1 5 . 3 ALA C C 177.62 0.1 1 6 . 3 ALA N N 125.708 0.1 1 7 . 4 VAL H H 8.169 0.05 1 8 . 4 VAL C C 175.18 0.1 1 9 . 4 VAL N N 120.104 0.1 1 10 . 5 SER H H 8.269 0.05 1 11 . 5 SER C C 173.33 0.1 1 12 . 5 SER N N 119.564 0.1 1 13 . 6 VAL H H 8.329 0.05 1 14 . 6 VAL C C 174.00 0.1 1 15 . 6 VAL N N 121.573 0.1 1 16 . 7 ASP H H 8.61 0.05 1 17 . 7 ASP C C 177.05 0.1 1 18 . 7 ASP N N 126.029 0.1 1 19 . 8 CYS H H 8.948 0.05 1 20 . 8 CYS C C 176.97 0.1 1 21 . 8 CYS N N 127.069 0.1 1 22 . 9 SER H H 8.751 0.05 1 23 . 9 SER C C 175.79 0.1 1 24 . 9 SER N N 120.664 0.1 1 25 . 10 GLU H H 8.847 0.05 1 26 . 10 GLU C C 174.13 0.1 1 27 . 10 GLU N N 120.816 0.1 1 28 . 11 TYR H H 7.525 0.05 1 29 . 11 TYR N N 120.072 0.1 1 30 . 12 PRO C C 175.84 0.1 1 31 . 13 LYS H H 9.315 0.05 1 32 . 13 LYS N N 121.984 0.1 1 33 . 14 PRO C C 175.69 0.1 1 34 . 15 ALA H H 7.487 0.05 1 35 . 15 ALA C C 176.01 0.1 1 36 . 15 ALA N N 119.796 0.1 1 37 . 16 CYS H H 8.635 0.05 1 38 . 16 CYS C C 175.65 0.1 1 39 . 16 CYS N N 119.445 0.1 1 40 . 17 THR H H 8.108 0.05 1 41 . 17 THR C C 174.85 0.1 1 42 . 17 THR N N 113.87 0.1 1 43 . 18 LEU H H 8.433 0.05 1 44 . 18 LEU C C 177.21 0.1 1 45 . 18 LEU N N 120.654 0.1 1 46 . 19 GLU H H 8.191 0.05 1 47 . 19 GLU C C 175.83 0.1 1 48 . 19 GLU N N 123.148 0.1 1 49 . 20 HIS H H 9.092 0.05 1 50 . 20 HIS C C 174.29 0.1 1 51 . 20 HIS N N 127.04 0.1 1 52 . 21 ARG H H 8.678 0.05 1 53 . 21 ARG N N 129.166 0.1 1 54 . 22 PRO C C 176.61 0.1 1 55 . 23 LEU H H 8.581 0.05 1 56 . 23 LEU C C 173.77 0.1 1 57 . 23 LEU N N 121.261 0.1 1 58 . 24 CYS H H 8.148 0.05 1 59 . 24 CYS C C 175.64 0.1 1 60 . 24 CYS N N 121.642 0.1 1 61 . 25 GLY H H 9.419 0.05 1 62 . 25 GLY C C 174.88 0.1 1 63 . 25 GLY N N 117.033 0.1 1 64 . 26 SER H H 9.382 0.05 1 65 . 26 SER C C 173.88 0.1 1 66 . 26 SER N N 119.41 0.1 1 67 . 27 ASP H H 8.43 0.05 1 68 . 27 ASP C C 176.27 0.1 1 69 . 27 ASP N N 122.632 0.1 1 70 . 28 ASN H H 8.637 0.05 1 71 . 28 ASN C C 173.93 0.1 1 72 . 28 ASN N N 116.801 0.1 1 73 . 29 LYS H H 7.865 0.05 1 74 . 29 LYS C C 174.71 0.1 1 75 . 29 LYS N N 120.35 0.1 1 76 . 30 THR H H 8.236 0.05 1 77 . 30 THR C C 174.80 0.1 1 78 . 30 THR N N 121.918 0.1 1 79 . 31 TYR H H 9.704 0.05 1 80 . 31 TYR C C 177.11 0.1 1 81 . 31 TYR N N 130.761 0.1 1 82 . 32 GLY H H 9.156 0.05 1 83 . 32 GLY C C 172.55 0.1 1 84 . 32 GLY N N 110.807 0.1 1 85 . 33 ASN H H 7.513 0.05 1 86 . 33 ASN C C 175.76 0.1 1 87 . 33 ASN N N 109.186 0.1 1 88 . 34 LYS H H 8.971 0.05 1 89 . 34 LYS C C 176.01 0.1 1 90 . 34 LYS N N 119.953 0.1 1 91 . 35 CYS H H 8.292 0.05 1 92 . 35 CYS C C 175.83 0.1 1 93 . 35 CYS N N 122.478 0.1 1 94 . 36 ASN H H 8.329 0.05 1 95 . 36 ASN C C 178.51 0.1 1 96 . 36 ASN N N 119.474 0.1 1 97 . 37 PHE H H 8.312 0.05 1 98 . 37 PHE C C 175.66 0.1 1 99 . 37 PHE N N 120.768 0.1 1 100 . 38 CYS H H 9.211 0.05 1 101 . 38 CYS C C 177.58 0.1 1 102 . 38 CYS N N 118.428 0.1 1 103 . 39 ASN H H 8.152 0.05 1 104 . 39 ASN C C 177.97 0.1 1 105 . 39 ASN N N 120.771 0.1 1 106 . 40 ALA H H 7.245 0.05 1 107 . 40 ALA C C 181.08 0.1 1 108 . 40 ALA N N 125.123 0.1 1 109 . 41 VAL H H 8.555 0.05 1 110 . 41 VAL C C 181.40 0.1 1 111 . 41 VAL N N 125.076 0.1 1 112 . 42 VAL H H 8.016 0.05 1 113 . 42 VAL C C 179.38 0.1 1 114 . 42 VAL N N 121.387 0.1 1 115 . 43 GLU H H 7.717 0.05 1 116 . 43 GLU C C 177.04 0.1 1 117 . 43 GLU N N 122.16 0.1 1 118 . 44 SER H H 7.838 0.05 1 119 . 44 SER C C 175.59 0.1 1 120 . 44 SER N N 114.585 0.1 1 121 . 45 ASN H H 8.478 0.05 1 122 . 45 ASN C C 175.59 0.1 1 123 . 45 ASN N N 121.981 0.1 1 124 . 46 GLY H H 8.085 0.05 1 125 . 46 GLY C C 175.00 0.1 1 126 . 46 GLY N N 104.565 0.1 1 127 . 47 THR H H 7.601 0.05 1 128 . 47 THR C C 174.64 0.1 1 129 . 47 THR N N 112.175 0.1 1 130 . 48 LEU H H 7.681 0.05 1 131 . 48 LEU C C 174.58 0.1 1 132 . 48 LEU N N 126.258 0.1 1 133 . 49 THR H H 8.56 0.05 1 134 . 49 THR C C 173.34 0.1 1 135 . 49 THR N N 117.157 0.1 1 136 . 50 LEU H H 8.773 0.05 1 137 . 50 LEU C C 176.54 0.1 1 138 . 50 LEU N N 123.383 0.1 1 139 . 51 SER H H 8.907 0.05 1 140 . 51 SER C C 175.14 0.1 1 141 . 51 SER N N 124.111 0.1 1 142 . 52 HIS H H 7.274 0.05 1 143 . 52 HIS C C 173.13 0.1 1 144 . 52 HIS N N 109.137 0.1 1 145 . 53 PHE H H 9.123 0.05 1 146 . 53 PHE C C 178.11 0.1 1 147 . 53 PHE N N 121.204 0.1 1 148 . 54 GLY H H 8.276 0.05 1 149 . 54 GLY C C 170.56 0.1 1 150 . 54 GLY N N 115.508 0.1 1 151 . 55 LYS H H 7.98 0.05 1 152 . 55 LYS C C 177.65 0.1 1 153 . 55 LYS N N 114.461 0.1 1 154 . 56 CYS H H 8.267 0.05 1 155 . 56 CYS N N 125.67 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 OMIPF3 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 ALA N 0.909 0.063 2 4 VAL N 0.671 0.049 3 5 SER N 0.510 0.046 4 6 VAL N 0.446 0.031 5 8 CYS N 0.408 0.028 6 9 SER N 0.361 0.026 7 10 GLU N 0.353 0.024 8 11 TYR N 0.425 0.029 9 13 LYS N 0.392 0.027 10 15 ALA N 0.446 0.031 11 16 CYS N 0.425 0.029 12 17 THR N 0.363 0.025 13 18 LEU N 0.4 0.028 14 19 GLU N 0.416 0.029 15 20 HIS N 0.406 0.029 16 21 ARG N 0.381 0.027 17 23 LEU N 0.364 0.025 18 24 CYS N 0.384 0.026 19 25 GLY N 0.337 0.023 20 26 SER N 0.357 0.025 21 27 ASP N 0.338 0.023 22 28 ASN N 0.347 0.027 23 29 LYS N 0.359 0.025 24 30 THR N 0.373 0.026 25 31 TYR N 0.374 0.026 26 32 GLY N 0.355 0.024 27 33 ASN N 0.352 0.034 28 34 LYS N 0.320 0.024 29 35 CYS N 0.352 0.024 30 36 ASN N 0.330 0.023 31 37 PHE N 0.369 0.025 32 38 CYS N 0.354 0.024 33 39 ASN N 0.367 0.025 34 40 ALA N 0.344 0.024 35 41 VAL N 0.321 0.030 36 42 VAL N 0.333 0.029 37 43 GLU N 0.367 0.025 38 44 SER N 0.409 0.028 39 45 ASN N 0.357 0.025 40 46 GLY N 0.396 0.044 41 47 THR N 0.403 0.028 42 48 LEU N 0.398 0.027 43 49 THR N 0.366 0.025 44 50 LEU N 0.383 0.026 45 51 SER N 0.355 0.024 46 52 HIS N 0.370 0.025 47 53 PHE N 0.359 0.027 48 54 GLY N 0.354 0.024 49 55 LYS N 0.403 0.030 50 56 CYS N 0.344 0.024 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 OMIPF3 _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 0.064 2 4 VAL N 0.763 0.053 3 5 SER N 0.574 0.050 4 6 VAL N 0.537 0.052 5 7 ASP N 0.476 0.033 6 8 CYS N 0.454 0.031 7 9 SER N 0.444 0.031 8 10 GLU N 0.446 0.031 9 11 TYR N 0.495 0.034 10 13 LYS N 0.450 0.031 11 15 ALA N 0.518 0.036 12 16 CYS N 0.512 0.035 13 17 THR N 0.458 0.031 14 18 LEU N 0.444 0.031 15 19 GLU N 0.469 0.032 16 20 HIS N 0.456 0.031 17 21 ARG N 0.462 0.032 18 23 LEU N 0.444 0.031 19 24 CYS N 0.458 0.032 20 25 GLY N 0.423 0.029 21 26 SER N 0.421 0.029 22 27 ASP N 0.404 0.028 23 28 ASN N 0.416 0.029 24 29 LYS N 0.432 0.030 25 30 THR N 0.462 0.032 26 31 TYR N 0.450 0.031 27 32 GLY N 0.411 0.028 28 33 ASN N 0.432 0.030 29 34 LYS N 0.414 0.028 30 35 CYS N 0.431 0.030 31 36 ASN N 0.414 0.028 32 37 PHE N 0.393 0.027 33 38 CYS N 0.454 0.039 34 39 ASN N 0.425 0.029 35 40 ALA N 0.429 0.030 36 41 VAL N 0.432 0.030 37 42 VAL N 0.427 0.029 38 43 GLU N 0.442 0.030 39 44 SER N 0.462 0.032 40 45 ASN N 0.408 0.028 41 46 GLY N 0.483 0.033 42 47 THR N 0.476 0.033 43 48 LEU N 0.478 0.033 44 49 THR N 0.409 0.028 45 50 LEU N 0.450 0.031 46 51 SER N 0.458 0.031 47 52 HIS N 0.446 0.031 48 53 PHE N 0.413 0.028 49 54 GLY N 0.429 0.030 50 55 LYS N 0.456 0.031 51 56 CYS N 0.425 0.029 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 OMIPF3 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 ALA N 0.869 0.069 2 4 VAL N 0.781 0.054 3 5 SER N 0.595 0.041 4 6 VAL N 0.609 0.060 5 7 ASP N 0.523 0.048 6 8 CYS N 0.549 0.038 7 9 SER N 0.483 0.033 8 10 GLU N 0.526 0.036 9 11 TYR N 0.578 0.040 10 13 LYS N 0.564 0.039 11 15 ALA N 0.606 0.042 12 16 CYS N 0.571 0.039 13 17 THR N 0.510 0.035 14 18 LEU N 0.552 0.050 15 19 GLU N 0.558 0.048 16 20 HIS N 0.495 0.097 17 21 ARG N 0.549 0.109 18 23 LEU N 0.546 0.038 19 24 CYS N 0.531 0.037 20 25 GLY N 0.512 0.036 21 26 SER N 0.518 0.036 22 27 ASP N 0.462 0.032 23 28 ASN N 0.505 0.035 24 29 LYS N 0.537 0.037 25 30 THR N 0.561 0.039 26 31 TYR N 0.552 0.038 27 32 GLY N 0.518 0.036 28 33 ASN N 0.487 0.071 29 34 LYS N 0.471 0.036 30 35 CYS N 0.505 0.035 31 36 ASN N 0.490 0.034 32 37 PHE N 0.507 0.040 33 38 CYS N 0.523 0.036 34 39 ASN N 0.492 0.034 35 40 ALA N 0.490 0.048 36 41 VAL N 0.510 0.035 37 42 VAL N 0.505 0.035 38 43 GLU N 0.529 0.036 39 44 SER N 0.549 0.038 40 45 ASN N 0.485 0.033 41 46 GLY N 0.578 0.040 42 47 THR N 0.564 0.039 43 48 LEU N 0.561 0.039 44 49 THR N 0.510 0.035 45 50 LEU N 0.549 0.038 46 51 SER N 0.543 0.038 47 52 HIS N 0.537 0.043 48 53 PHE N 0.495 0.058 49 54 GLY N 0.531 0.037 50 55 LYS N 0.564 0.039 51 56 CYS N 0.518 0.036 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 OMIPF3 _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 0.311 0.021 . . 2 4 VAL N 0.364 0.038 . . 3 5 SER N 0.25 0.036 . . 4 6 VAL N 0.238 0.028 . . 5 7 ASP N 0.176 0.022 . . 6 8 CYS N 0.158 0.011 . . 7 9 SER N 0.174 0.012 . . 8 10 GLU N 0.128 0.009 . . 9 11 TYR N 0.210 0.014 . . 10 13 LYS N 0.210 0.014 . . 11 15 ALA N 0.213 0.019 . . 12 16 CYS N 0.207 0.015 . . 13 17 THR N 0.16 0.011 . . 14 18 LEU N 0.173 0.012 . . 15 19 GLU N 0.217 0.015 . . 16 20 HIS N 0.143 0.010 . . 17 21 ARG N 0.195 0.018 . . 18 23 LEU N 0.198 0.013 . . 19 24 CYS N 0.206 0.014 . . 20 25 GLY N 0.190 0.013 . . 21 26 SER N 0.193 0.013 . . 22 27 ASP N 0.190 0.013 . . 23 28 ASN N 0.207 0.014 . . 24 29 LYS N 0.199 0.013 . . 25 30 THR N 0.210 0.014 . . 26 31 TYR N 0.201 0.014 . . 27 32 GLY N 0.183 0.012 . . 28 33 ASN N 0.216 0.015 . . 29 34 LYS N 0.156 0.010 . . 30 35 CYS N 0.202 0.014 . . 31 36 ASN N 0.201 0.014 . . 32 37 PHE N 0.191 0.013 . . 33 38 CYS N 0.202 0.014 . . 34 39 ASN N 0.207 0.014 . . 35 40 ALA N 0.207 0.014 . . 36 41 VAL N 0.204 0.014 . . 37 42 VAL N 0.200 0.014 . . 38 43 GLU N 0.218 0.015 . . 39 44 SER N 0.220 0.015 . . 40 45 ASN N 0.174 0.012 . . 41 46 GLY N 0.221 0.015 . . 42 47 THR N 0.214 0.014 . . 43 48 LEU N 0.214 0.014 . . 44 49 THR N 0.192 0.013 . . 45 50 LEU N 0.201 0.014 . . 46 51 SER N 0.195 0.013 . . 47 52 HIS N 0.187 0.013 . . 48 53 PHE N 0.171 0.012 . . 49 54 GLY N 0.181 0.012 . . 50 55 LYS N 0.221 0.015 . . 51 56 CYS N 0.193 0.013 . . 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 OMIPF3 _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 0.364 0.025 . . 2 4 VAL N 0.390 0.042 . . 3 5 SER N 0.291 0.028 . . 4 6 VAL N 0.263 0.025 . . 5 7 ASP N 0.173 0.012 . . 6 8 CYS N 0.187 0.013 . . 7 9 SER N 0.178 0.012 . . 8 10 GLU N 0.126 0.008 . . 9 11 TYR N 0.194 0.013 . . 10 13 LYS N 0.198 0.013 . . 11 15 ALA N 0.204 0.018 . . 12 16 CYS N 0.209 0.013 . . 13 17 THR N 0.173 0.011 . . 14 18 LEU N 0.177 0.012 . . 15 19 GLU N 0.206 0.014 . . 16 20 HIS N 0.146 0.009 . . 17 21 ARG N 0.199 0.017 . . 18 23 LEU N 0.203 0.014 . . 19 24 CYS N 0.219 0.015 . . 20 25 GLY N 0.178 0.012 . . 21 26 SER N 0.181 0.012 . . 22 27 ASP N 0.174 0.012 . . 23 28 ASN N 0.183 0.012 . . 24 29 LYS N 0.213 0.014 . . 25 30 THR N 0.215 0.015 . . 26 31 TYR N 0.217 0.015 . . 27 32 GLY N 0.190 0.013 . . 28 33 ASN N 0.166 0.013 . . 29 34 LYS N 0.167 0.011 . . 30 35 CYS N 0.161 0.011 . . 31 36 ASN N 0.193 0.013 . . 32 37 PHE N 0.169 0.011 . . 33 38 CYS N 0.190 0.010 . . 34 39 ASN N 0.156 0.010 . . 35 40 ALA N 0.168 0.012 . . 36 41 VAL N 0.180 0.012 . . 37 42 VAL N 0.176 0.012 . . 38 43 GLU N 0.158 0.011 . . 39 44 SER N 0.189 0.014 . . 40 45 ASN N 0.180 0.012 . . 41 46 GLY N 0.204 0.014 . . 42 47 THR N 0.214 0.014 . . 43 48 LEU N 0.198 0.013 . . 44 49 THR N 0.207 0.014 . . 45 50 LEU N 0.195 0.013 . . 46 51 SER N 0.196 0.013 . . 47 52 HIS N 0.163 0.011 . . 48 53 PHE N 0.174 0.014 . . 49 54 GLY N 0.180 0.012 . . 50 55 LYS N 0.221 0.015 . . 51 56 CYS N 0.196 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 OMIPF3 _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 0.209 0.014 . . 2 4 VAL N 0.246 0.023 . . 3 5 SER N 0.166 0.011 . . 4 6 VAL N 0.170 0.014 . . 5 7 ASP N 0.107 0.007 . . 6 8 CYS N 0.119 0.008 . . 7 9 SER N 0.116 0.008 . . 8 10 GLU N 0.086 0.006 . . 9 11 TYR N 0.148 0.010 . . 10 13 LYS N 0.181 0.012 . . 11 15 ALA N 0.146 0.014 . . 12 16 CYS N 0.135 0.009 . . 13 17 THR N 0.118 0.008 . . 14 18 LEU N 0.144 0.011 . . 15 19 GLU N 0.16 0.011 . . 16 20 HIS N 0.105 0.007 . . 17 21 ARG N 0.134 0.013 . . 18 23 LEU N 0.163 0.011 . . 19 24 CYS N 0.163 0.011 . . 20 25 GLY N 0.158 0.011 . . 21 26 SER N 0.156 0.010 . . 22 27 ASP N 0.152 0.010 . . 23 28 ASN N 0.166 0.011 . . 24 29 LYS N 0.163 0.011 . . 25 30 THR N 0.170 0.011 . . 26 31 TYR N 0.16 0.011 . . 27 32 GLY N 0.136 0.009 . . 28 33 ASN N 0.141 0.009 . . 29 34 LYS N 0.114 0.007 . . 30 35 CYS N 0.156 0.010 . . 31 36 ASN N 0.155 0.010 . . 32 37 PHE N 0.162 0.011 . . 33 38 CYS N 0.162 0.011 . . 34 39 ASN N 0.160 0.011 . . 35 40 ALA N 0.164 0.011 . . 36 41 VAL N 0.170 0.011 . . 37 42 VAL N 0.154 0.010 . . 38 43 GLU N 0.172 0.012 . . 39 44 SER N 0.165 0.011 . . 40 45 ASN N 0.131 0.009 . . 41 46 GLY N 0.160 0.011 . . 42 47 THR N 0.161 0.011 . . 43 48 LEU N 0.168 0.011 . . 44 49 THR N 0.149 0.010 . . 45 50 LEU N 0.169 0.011 . . 46 51 SER N 0.162 0.011 . . 47 52 HIS N 0.131 0.009 . . 48 53 PHE N 0.118 0.008 . . 49 54 GLY N 0.149 0.010 . . 50 55 LYS N 0.196 0.013 . . 51 56 CYS N 0.155 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 OMIPF3 _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 -1.8 0.05 4 VAL -0.3 0.11 5 SER -0.0 0.15 6 VAL 0.25 0.07 7 ASP 0.69 0.048 8 CYS 0.62 0.044 9 SER 0.61 0.042 10 GLU 0.65 0.046 11 TYR 0.53 0.037 13 LYS 0.60 0.042 15 ALA 0.47 0.133 16 CYS 0.56 0.059 17 THR 0.64 0.065 18 LEU 0.52 0.036 19 GLU 0.52 0.036 20 HIS 0.58 0.040 21 ARG 0.53 0.057 23 LEU 0.69 0.048 24 CYS 0.56 0.039 25 GLY 0.66 0.046 26 SER 0.64 0.045 27 ASP 0.67 0.047 28 ASN 0.54 0.034 29 LYS 0.60 0.042 30 THR 0.53 0.037 31 TYR 0.65 0.046 32 GLY 0.65 0.045 33 ASN 0.50 0.035 34 LYS 0.69 0.048 35 CYS 0.55 0.038 36 ASN 0.59 0.041 37 PHE 0.50 0.035 38 CYS 0.56 0.039 39 ASN 0.56 0.039 40 ALA 0.62 0.044 41 VAL 0.58 0.040 42 VAL 0.67 0.047 43 GLU 0.62 0.043 44 SER 0.54 0.031 45 ASN 0.60 0.042 46 GLY 0.63 0.044 47 THR 0.58 0.041 48 LEU 0.63 0.044 49 THR 0.59 0.041 50 LEU 0.56 0.039 51 SER 0.70 0.049 52 HIS 0.62 0.043 53 PHE 0.60 0.042 54 GLY 0.60 0.042 55 LYS 0.56 0.039 56 CYS 0.52 0.036 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 OMIPF3 _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 -10.0 0.30 3 ALA -1.3 0.03 4 VAL -0.1 0.15 5 SER 0.19 0.23 6 VAL 0.42 0.090 7 ASP 0.72 0.050 8 CYS 0.72 0.050 9 SER 0.72 0.050 10 GLU 0.74 0.052 11 TYR 0.73 0.051 13 LYS 0.62 0.043 15 ALA 0.65 0.152 16 CYS 0.71 0.070 17 THR 0.69 0.068 18 LEU 0.65 0.045 19 GLU 0.68 0.047 20 HIS 0.69 0.048 21 ARG 0.56 0.052 23 LEU 0.71 0.049 24 CYS 0.82 0.057 25 GLY 0.81 0.057 26 SER 0.81 0.056 27 ASP 0.73 0.051 28 ASN 0.68 0.054 29 LYS 0.80 0.056 30 THR 0.74 0.051 31 TYR 0.71 0.049 32 GLY 0.70 0.049 33 ASN 0.81 0.057 34 LYS 0.75 0.052 35 CYS 0.77 0.054 36 ASN 0.73 0.051 37 PHE 0.75 0.052 38 CYS 0.76 0.053 39 ASN 0.69 0.048 40 ALA 0.77 0.054 41 VAL 0.79 0.055 42 VAL 0.62 0.044 43 GLU 0.84 0.059 44 SER 0.70 0.062 45 ASN 0.72 0.060 46 GLY 0.64 0.045 47 THR 0.68 0.047 48 LEU 0.64 0.045 49 THR 0.71 0.049 50 LEU 0.72 0.050 51 SER 0.73 0.051 52 HIS 0.70 0.058 53 PHE 0.80 0.057 54 GLY 0.78 0.054 55 LYS 0.65 0.045 56 CYS 0.79 0.055 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 OMIPF3 _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 0.0 0.15 5 SER 0.53 0.237 6 VAL 0.63 0.094 7 ASP 0.80 0.057 8 CYS 0.75 0.052 9 SER 0.78 0.055 10 GLU 0.80 0.056 11 TYR 0.75 0.052 13 LYS 0.82 0.057 15 ALA 0.78 0.154 16 CYS 0.77 0.074 17 THR 0.76 0.073 18 LEU 0.74 0.052 19 GLU 0.70 0.049 20 HIS 0.78 0.055 21 ARG 0.75 0.072 23 LEU 0.84 0.059 24 CYS 0.79 0.055 25 GLY 0.78 0.055 26 SER 0.84 0.059 27 ASP 0.81 0.057 28 ASN 0.76 0.052 29 LYS 0.79 0.055 30 THR 0.80 0.056 31 TYR 0.79 0.055 32 GLY 0.77 0.054 33 ASN 0.79 0.055 34 LYS 0.80 0.056 35 CYS 0.78 0.054 36 ASN 0.86 0.060 37 PHE 0.83 0.058 38 CYS 0.86 0.060 39 ASN 0.81 0.057 40 ALA 0.79 0.055 41 VAL 0.81 0.057 42 VAL 0.90 0.063 43 GLU 0.88 0.062 44 SER 0.76 0.053 45 ASN 0.83 0.058 46 GLY 0.71 0.050 47 THR 0.73 0.051 48 LEU 0.77 0.054 49 THR 0.80 0.056 50 LEU 0.79 0.055 51 SER 0.72 0.050 52 HIS 0.73 0.051 53 PHE 0.82 0.057 54 GLY 0.85 0.059 55 LYS 0.79 0.055 56 CYS 0.83 0.058 stop_ save_