data_5519 #Corrected using PDB structure: 1PPFI # #N.B. (Observed* = Observed shift + Offset correction) # #The average CS difference between predicted and observed: #HA CA CB CO N HN #N/A N/A N/A -0.36 -2.36 -0.12 # #bmr5519.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5519.str file): #HA CA CB CO N HN #N/A N/A N/A -0.36 -2.36 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN # N/A N/A N/A +/-0.19 +/-0.61 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #N/A N/A N/A 0.786 0.821 0.790 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #N/A N/A N/A 0.686 2.177 0.250 # ####################### # 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 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Song Jikui . . 2 Markley John L. . stop_ _BMRB_accession_number 5519 _BMRB_flat_file_name bmr5519.str _Entry_type new _Submission_date 2002-09-11 _Accession_date 2002-09-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 T1_relaxation 3 T2_relaxation 3 heteronuclear_NOE 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' 152 'heteronuclear NOE values' 153 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_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Protein Inhibitors of Serine Proteinases: Role of Backbone Structure and Dynamics in Controlling the Hydrolysis Constant ; _Citation_status published _Citation_type journal _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 _Page_first 5186 _Page_last 5194 _Year 2003 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_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "all disulfide bound" save_ ######################## # Monomeric polymers # ######################## save_OMIPF3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Ovomucoid Third Domain from Indian Peafowl" _Name_variant . _Abbreviation_common OMIPF3 _Mol_thiol_state "all disulfide bound" ############################## # 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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-04-29 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 PDB 1R0R "I Chain I, 1.1 Angstrom Resolution StructureOf The Complex Between The Protein Inhibitor, Omtky3,And The Serine Protease, Subtilisin Carlsberg" 109.80 51 98 100 2e-25 PDB 1SGR "I Chain I, Leu 18 Variant Of Turkey OvomucoidInhibitor Third Domain Complexed With StreptomycesGriseus Proteinase B" 109.80 51 98 100 2e-25 PDB 1CHO "I Chain I, Alpha-Chymotrypsin (E.C.3.4.21.1)Complex With Turkey Ovomucoid Third Domain (OMTKY3)" 100.00 56 98 100 8e-28 PDB 1OMT "Solution Structure Of Ovomucoid (ThirdDomain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50Structures) (Standard Noesy Analysis)" 100.00 56 98 100 8e-28 PDB 1OMU "Solution Structure Of Ovomucoid (ThirdDomain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50Structures) (Refined Model Using Network EditingAnalysis)" 100.00 56 98 100 8e-28 PDB 1PPF "I Chain I, Human Leukocyte Elastase (Hle)(Neutrophil Elastase (Hne)) (E.C.3.4.21.37) ComplexWith The Third Domain Of Turkey Ovomucoid Inhibitor(Omtky3)" 100.00 56 98 100 8e-28 PDB 1TUR "Ovomucoid (Third Domain) (Nmr, 12Structures)" 100.00 56 98 100 8e-28 PDB 1TUS "Ovomucoid (Reactive-Site Hydrolyzed ThirdDomain) (Nmr, 12 Structures)" 100.00 56 98 100 8e-28 PDB 3SGB "I Chain I, Proteinase B From StreptomycesGriseus (SGPB) (E.C. Number Not Assigned) Complex WithThird Domain Of The Turkey Ovomucoid Inhibitor (OMTKY3)" 100.00 56 98 100 8e-28 PIR A61494 "ovomucoid (PSTI-type proteinase inhibitor),third domain - green peafowl (fragment)" 103.70 54 100 100 1e-27 PIR G31440 "ovomucoid, third domain - Indian peafowl(fragment)" 100.00 56 100 100 2e-28 PIR C31444 "ovomucoid, third domain - ocellated turkey(fragment)" 100.00 56 98 100 8e-28 PIR H61589 "ovomucoid (PSTI-type proteinase inhibitor),third domain - white-eared pheasant" 100.00 56 98 100 8e-28 PIR TITKM "ovomucoid - turkey (tentative sequence)" 30.27 185 98 100 8e-28 SWISS-PROT P52263 "IOVO_PAVMU Ovomucoid" 103.70 54 100 100 1e-27 SWISS-PROT P05609 "IOVO_PAVCR Ovomucoid" 100.00 56 100 100 2e-28 SWISS-PROT P52245 "IOVO_CROCS Ovomucoid" 100.00 56 98 100 8e-28 SWISS-PROT P01004 "IOVO_MELGA Ovomucoid" 30.27 185 98 100 8e-28 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide OMIPF3 8 CYS SG OMIPF3 38 CYS SG single disulfide OMIPF3 16 CYS SG OMIPF3 35 CYS SG single disulfide OMIPF3 24 CYS SG OMIPF3 56 CYS SG 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 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 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 15N T1 15N T2 1H,15N NOE ; save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions 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 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 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shifts_OMIPF3_pH6 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name OMIPF3 loop_ _Atom_shift_assign_ID _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 8.65 0.05 1 2 2 ALA C C 176.55 0.1 1 3 2 ALA N N 125.87 0.1 1 4 3 ALA H H 8.43 0.05 1 5 3 ALA C C 177.26 0.1 1 6 3 ALA N N 123.35 0.1 1 7 4 VAL H H 8.17 0.05 1 8 4 VAL C C 174.82 0.1 1 9 4 VAL N N 117.75 0.1 1 10 5 SER H H 8.27 0.05 1 11 5 SER C C 172.97 0.1 1 12 5 SER N N 117.21 0.1 1 13 6 VAL H H 8.33 0.05 1 14 6 VAL C C 173.64 0.1 1 15 6 VAL N N 119.21 0.1 1 16 7 ASP H H 8.61 0.05 1 17 7 ASP C C 176.69 0.1 1 18 7 ASP N N 123.67 0.1 1 19 8 CYS H H 8.95 0.05 1 20 8 CYS C C 176.61 0.1 1 21 8 CYS N N 124.71 0.1 1 22 9 SER H H 8.75 0.05 1 23 9 SER C C 175.43 0.1 1 24 9 SER N N 118.31 0.1 1 25 10 GLU H H 8.85 0.05 1 27 10 GLU N N 118.46 0.1 1 28 11 TYR H H 7.53 0.05 1 31 13 LYS H H 9.31 0.05 1 33 14 PRO C C 175.33 0.1 1 34 15 ALA H H 7.49 0.05 1 35 15 ALA C C 175.65 0.1 1 36 15 ALA N N 117.44 0.1 1 37 16 CYS H H 8.63 0.05 1 38 16 CYS C C 175.29 0.1 1 39 16 CYS N N 117.09 0.1 1 40 17 THR H H 8.11 0.05 1 41 17 THR C C 174.49 0.1 1 42 17 THR N N 111.51 0.1 1 43 18 LEU H H 8.43 0.05 1 44 18 LEU C C 176.85 0.1 1 45 18 LEU N N 118.30 0.1 1 46 19 GLU H H 8.19 0.05 1 47 19 GLU C C 175.47 0.1 1 48 19 GLU N N 120.79 0.1 1 49 20 HIS H H 9.09 0.05 1 51 20 HIS N N 124.68 0.1 1 52 21 ARG H H 8.68 0.05 1 54 22 PRO C C 176.25 0.1 1 55 23 LEU H H 8.58 0.05 1 56 23 LEU C C 173.41 0.1 1 57 23 LEU N N 118.90 0.1 1 58 24 CYS H H 8.15 0.05 1 59 24 CYS C C 175.28 0.1 1 60 24 CYS N N 119.28 0.1 1 61 25 GLY H H 9.42 0.05 1 62 25 GLY C C 174.52 0.1 1 63 25 GLY N N 114.67 0.1 1 64 26 SER H H 9.38 0.05 1 65 26 SER C C 173.52 0.1 1 66 26 SER N N 117.05 0.1 1 67 27 ASP H H 8.43 0.05 1 68 27 ASP C C 175.91 0.1 1 69 27 ASP N N 120.27 0.1 1 70 28 ASN H H 8.64 0.05 1 71 28 ASN C C 173.57 0.1 1 72 28 ASN N N 114.44 0.1 1 73 29 LYS H H 7.87 0.05 1 74 29 LYS C C 174.35 0.1 1 75 29 LYS N N 117.99 0.1 1 76 30 THR H H 8.24 0.05 1 77 30 THR C C 174.44 0.1 1 78 30 THR N N 119.56 0.1 1 79 31 TYR H H 9.70 0.05 1 80 31 TYR C C 176.75 0.1 1 81 31 TYR N N 128.40 0.1 1 82 32 GLY H H 9.16 0.05 1 83 32 GLY C C 172.19 0.1 1 84 32 GLY N N 108.45 0.1 1 85 33 ASN H H 7.51 0.05 1 86 33 ASN C C 175.40 0.1 1 87 33 ASN N N 106.83 0.1 1 88 34 LYS H H 8.97 0.05 1 89 34 LYS C C 175.65 0.1 1 90 34 LYS N N 117.59 0.1 1 91 35 CYS H H 8.29 0.05 1 92 35 CYS C C 175.47 0.1 1 93 35 CYS N N 120.12 0.1 1 94 36 ASN H H 8.33 0.05 1 95 36 ASN C C 178.15 0.1 1 96 36 ASN N N 117.12 0.1 1 97 37 PHE H H 8.31 0.05 1 98 37 PHE C C 175.30 0.1 1 99 37 PHE N N 118.41 0.1 1 100 38 CYS H H 9.21 0.05 1 101 38 CYS C C 177.22 0.1 1 102 38 CYS N N 116.07 0.1 1 103 39 ASN H H 8.15 0.05 1 104 39 ASN C C 177.61 0.1 1 105 39 ASN N N 118.41 0.1 1 106 40 ALA H H 7.25 0.05 1 107 40 ALA C C 180.72 0.1 1 108 40 ALA N N 122.76 0.1 1 109 41 VAL H H 8.55 0.05 1 110 41 VAL C C 181.04 0.1 1 111 41 VAL N N 122.72 0.1 1 112 42 VAL H H 8.02 0.05 1 113 42 VAL C C 179.02 0.1 1 114 42 VAL N N 119.03 0.1 1 115 43 GLU H H 7.72 0.05 1 116 43 GLU C C 176.68 0.1 1 117 43 GLU N N 119.80 0.1 1 118 44 SER H H 7.84 0.05 1 119 44 SER C C 175.23 0.1 1 120 44 SER N N 112.23 0.1 1 121 45 ASN H H 8.48 0.05 1 122 45 ASN C C 175.23 0.1 1 123 45 ASN N N 119.62 0.1 1 124 46 GLY H H 8.09 0.05 1 125 46 GLY C C 174.64 0.1 1 126 46 GLY N N 102.21 0.1 1 127 47 THR H H 7.60 0.05 1 128 47 THR C C 174.28 0.1 1 129 47 THR N N 109.82 0.1 1 130 48 LEU H H 7.68 0.05 1 131 48 LEU C C 174.22 0.1 1 132 48 LEU N N 123.90 0.1 1 133 49 THR H H 8.56 0.05 1 134 49 THR C C 172.98 0.1 1 135 49 THR N N 114.80 0.1 1 136 50 LEU H H 8.77 0.05 1 137 50 LEU C C 176.18 0.1 1 138 50 LEU N N 121.02 0.1 1 139 51 SER H H 8.91 0.05 1 140 51 SER C C 174.78 0.1 1 141 51 SER N N 121.75 0.1 1 142 52 HIS H H 7.27 0.05 1 143 52 HIS C C 172.77 0.1 1 144 52 HIS N N 106.78 0.1 1 145 53 PHE H H 9.12 0.05 1 146 53 PHE C C 177.75 0.1 1 147 53 PHE N N 118.85 0.1 1 148 54 GLY H H 8.28 0.05 1 149 54 GLY C C 170.20 0.1 1 150 54 GLY N N 113.15 0.1 1 151 55 LYS H H 7.98 0.05 1 153 55 LYS N N 112.10 0.1 1 154 56 CYS H H 8.27 0.05 1 stop_ save_ save_heteronuclear_NOE_500 _Saveframe_category heteronuclear_NOE 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 . 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 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 . 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 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 . 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_ save_T1_relaxation_500 _Saveframe_category T1_relaxation 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 loop_ _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 3 ALA N 0.909 0.063 4 VAL N 0.671 0.049 5 SER N 0.510 0.046 6 VAL N 0.446 0.031 8 CYS N 0.408 0.028 9 SER N 0.361 0.026 10 GLU N 0.353 0.024 11 TYR N 0.425 0.029 13 LYS N 0.392 0.027 15 ALA N 0.446 0.031 16 CYS N 0.425 0.029 17 THR N 0.363 0.025 18 LEU N 0.4 0.028 19 GLU N 0.416 0.029 20 HIS N 0.406 0.029 21 ARG N 0.381 0.027 23 LEU N 0.364 0.025 24 CYS N 0.384 0.026 25 GLY N 0.337 0.023 26 SER N 0.357 0.025 27 ASP N 0.338 0.023 28 ASN N 0.347 0.027 29 LYS N 0.359 0.025 30 THR N 0.373 0.026 31 TYR N 0.374 0.026 32 GLY N 0.355 0.024 33 ASN N 0.352 0.034 34 LYS N 0.320 0.024 35 CYS N 0.352 0.024 36 ASN N 0.330 0.023 37 PHE N 0.369 0.025 38 CYS N 0.354 0.024 39 ASN N 0.367 0.025 40 ALA N 0.344 0.024 41 VAL N 0.321 0.030 42 VAL N 0.333 0.029 43 GLU N 0.367 0.025 44 SER N 0.409 0.028 45 ASN N 0.357 0.025 46 GLY N 0.396 0.044 47 THR N 0.403 0.028 48 LEU N 0.398 0.027 49 THR N 0.366 0.025 50 LEU N 0.383 0.026 51 SER N 0.355 0.024 52 HIS N 0.370 0.025 53 PHE N 0.359 0.027 54 GLY N 0.354 0.024 55 LYS N 0.403 0.030 56 CYS N 0.344 0.024 stop_ save_ save_T1_relaxation_600 _Saveframe_category T1_relaxation 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 loop_ _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 3 ALA N 0.925 0.064 4 VAL N 0.763 0.053 5 SER N 0.574 0.050 6 VAL N 0.537 0.052 7 ASP N 0.476 0.033 8 CYS N 0.454 0.031 9 SER N 0.444 0.031 10 GLU N 0.446 0.031 11 TYR N 0.495 0.034 13 LYS N 0.450 0.031 15 ALA N 0.518 0.036 16 CYS N 0.512 0.035 17 THR N 0.458 0.031 18 LEU N 0.444 0.031 19 GLU N 0.469 0.032 20 HIS N 0.456 0.031 21 ARG N 0.462 0.032 23 LEU N 0.444 0.031 24 CYS N 0.458 0.032 25 GLY N 0.423 0.029 26 SER N 0.421 0.029 27 ASP N 0.404 0.028 28 ASN N 0.416 0.029 29 LYS N 0.432 0.030 30 THR N 0.462 0.032 31 TYR N 0.450 0.031 32 GLY N 0.411 0.028 33 ASN N 0.432 0.030 34 LYS N 0.414 0.028 35 CYS N 0.431 0.030 36 ASN N 0.414 0.028 37 PHE N 0.393 0.027 38 CYS N 0.454 0.039 39 ASN N 0.425 0.029 40 ALA N 0.429 0.030 41 VAL N 0.432 0.030 42 VAL N 0.427 0.029 43 GLU N 0.442 0.030 44 SER N 0.462 0.032 45 ASN N 0.408 0.028 46 GLY N 0.483 0.033 47 THR N 0.476 0.033 48 LEU N 0.478 0.033 49 THR N 0.409 0.028 50 LEU N 0.450 0.031 51 SER N 0.458 0.031 52 HIS N 0.446 0.031 53 PHE N 0.413 0.028 54 GLY N 0.429 0.030 55 LYS N 0.456 0.031 56 CYS N 0.425 0.029 stop_ save_ save_T1_relaxation_750 _Saveframe_category T1_relaxation 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 loop_ _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 3 ALA N 0.869 0.069 4 VAL N 0.781 0.054 5 SER N 0.595 0.041 6 VAL N 0.609 0.060 7 ASP N 0.523 0.048 8 CYS N 0.549 0.038 9 SER N 0.483 0.033 10 GLU N 0.526 0.036 11 TYR N 0.578 0.040 13 LYS N 0.564 0.039 15 ALA N 0.606 0.042 16 CYS N 0.571 0.039 17 THR N 0.510 0.035 18 LEU N 0.552 0.050 19 GLU N 0.558 0.048 20 HIS N 0.495 0.097 21 ARG N 0.549 0.109 23 LEU N 0.546 0.038 24 CYS N 0.531 0.037 25 GLY N 0.512 0.036 26 SER N 0.518 0.036 27 ASP N 0.462 0.032 28 ASN N 0.505 0.035 29 LYS N 0.537 0.037 30 THR N 0.561 0.039 31 TYR N 0.552 0.038 32 GLY N 0.518 0.036 33 ASN N 0.487 0.071 34 LYS N 0.471 0.036 35 CYS N 0.505 0.035 36 ASN N 0.490 0.034 37 PHE N 0.507 0.040 38 CYS N 0.523 0.036 39 ASN N 0.492 0.034 40 ALA N 0.490 0.048 41 VAL N 0.510 0.035 42 VAL N 0.505 0.035 43 GLU N 0.529 0.036 44 SER N 0.549 0.038 45 ASN N 0.485 0.033 46 GLY N 0.578 0.040 47 THR N 0.564 0.039 48 LEU N 0.561 0.039 49 THR N 0.510 0.035 50 LEU N 0.549 0.038 51 SER N 0.543 0.038 52 HIS N 0.537 0.043 53 PHE N 0.495 0.058 54 GLY N 0.531 0.037 55 LYS N 0.564 0.039 56 CYS N 0.518 0.036 stop_ save_ save_15N_T2_500 _Saveframe_category T2_relaxation loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name OMIPF3 _T2_coherence_type Nx _T2_value_units s loop_ _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error 3 ALA N 0.311 0.021 4 VAL N 0.364 0.038 5 SER N 0.25 0.036 6 VAL N 0.238 0.028 7 ASP N 0.176 0.022 8 CYS N 0.158 0.011 9 SER N 0.174 0.012 10 GLU N 0.128 0.009 11 TYR N 0.210 0.014 13 LYS N 0.210 0.014 15 ALA N 0.213 0.019 16 CYS N 0.207 0.015 17 THR N 0.16 0.011 18 LEU N 0.173 0.012 19 GLU N 0.217 0.015 20 HIS N 0.143 0.010 21 ARG N 0.195 0.018 23 LEU N 0.198 0.013 24 CYS N 0.206 0.014 25 GLY N 0.190 0.013 26 SER N 0.193 0.013 27 ASP N 0.190 0.013 28 ASN N 0.207 0.014 29 LYS N 0.199 0.013 30 THR N 0.210 0.014 31 TYR N 0.201 0.014 32 GLY N 0.183 0.012 33 ASN N 0.216 0.015 34 LYS N 0.156 0.010 35 CYS N 0.202 0.014 36 ASN N 0.201 0.014 37 PHE N 0.191 0.013 38 CYS N 0.202 0.014 39 ASN N 0.207 0.014 40 ALA N 0.207 0.014 41 VAL N 0.204 0.014 42 VAL N 0.200 0.014 43 GLU N 0.218 0.015 44 SER N 0.220 0.015 45 ASN N 0.174 0.012 46 GLY N 0.221 0.015 47 THR N 0.214 0.014 48 LEU N 0.214 0.014 49 THR N 0.192 0.013 50 LEU N 0.201 0.014 51 SER N 0.195 0.013 52 HIS N 0.187 0.013 53 PHE N 0.171 0.012 54 GLY N 0.181 0.012 55 LYS N 0.221 0.015 56 CYS N 0.193 0.013 stop_ save_ save_15N_T2_600 _Saveframe_category T2_relaxation loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name OMIPF3 _T2_coherence_type Nx _T2_value_units s loop_ _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error 3 ALA N 0.364 0.025 4 VAL N 0.390 0.042 5 SER N 0.291 0.028 6 VAL N 0.263 0.025 7 ASP N 0.173 0.012 8 CYS N 0.187 0.013 9 SER N 0.178 0.012 10 GLU N 0.126 0.008 11 TYR N 0.194 0.013 13 LYS N 0.198 0.013 15 ALA N 0.204 0.018 16 CYS N 0.209 0.013 17 THR N 0.173 0.011 18 LEU N 0.177 0.012 19 GLU N 0.206 0.014 20 HIS N 0.146 0.009 21 ARG N 0.199 0.017 23 LEU N 0.203 0.014 24 CYS N 0.219 0.015 25 GLY N 0.178 0.012 26 SER N 0.181 0.012 27 ASP N 0.174 0.012 28 ASN N 0.183 0.012 29 LYS N 0.213 0.014 30 THR N 0.215 0.015 31 TYR N 0.217 0.015 32 GLY N 0.190 0.013 33 ASN N 0.166 0.013 34 LYS N 0.167 0.011 35 CYS N 0.161 0.011 36 ASN N 0.193 0.013 37 PHE N 0.169 0.011 38 CYS N 0.190 0.010 39 ASN N 0.156 0.010 40 ALA N 0.168 0.012 41 VAL N 0.180 0.012 42 VAL N 0.176 0.012 43 GLU N 0.158 0.011 44 SER N 0.189 0.014 45 ASN N 0.180 0.012 46 GLY N 0.204 0.014 47 THR N 0.214 0.014 48 LEU N 0.198 0.013 49 THR N 0.207 0.014 50 LEU N 0.195 0.013 51 SER N 0.196 0.013 52 HIS N 0.163 0.011 53 PHE N 0.174 0.014 54 GLY N 0.180 0.012 55 LYS N 0.221 0.015 56 CYS N 0.196 0.012 stop_ save_ save_15N_T2_750 _Saveframe_category T2_relaxation loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 750 _Mol_system_component_name OMIPF3 _T2_coherence_type Nx _T2_value_units s loop_ _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error 3 ALA N 0.209 0.014 4 VAL N 0.246 0.023 5 SER N 0.166 0.011 6 VAL N 0.170 0.014 7 ASP N 0.107 0.007 8 CYS N 0.119 0.008 9 SER N 0.116 0.008 10 GLU N 0.086 0.006 11 TYR N 0.148 0.010 13 LYS N 0.181 0.012 15 ALA N 0.146 0.014 16 CYS N 0.135 0.009 17 THR N 0.118 0.008 18 LEU N 0.144 0.011 19 GLU N 0.16 0.011 20 HIS N 0.105 0.007 21 ARG N 0.134 0.013 23 LEU N 0.163 0.011 24 CYS N 0.163 0.011 25 GLY N 0.158 0.011 26 SER N 0.156 0.010 27 ASP N 0.152 0.010 28 ASN N 0.166 0.011 29 LYS N 0.163 0.011 30 THR N 0.170 0.011 31 TYR N 0.16 0.011 32 GLY N 0.136 0.009 33 ASN N 0.141 0.009 34 LYS N 0.114 0.007 35 CYS N 0.156 0.010 36 ASN N 0.155 0.010 37 PHE N 0.162 0.011 38 CYS N 0.162 0.011 39 ASN N 0.160 0.011 40 ALA N 0.164 0.011 41 VAL N 0.170 0.011 42 VAL N 0.154 0.010 43 GLU N 0.172 0.012 44 SER N 0.165 0.011 45 ASN N 0.131 0.009 46 GLY N 0.160 0.011 47 THR N 0.161 0.011 48 LEU N 0.168 0.011 49 THR N 0.149 0.010 50 LEU N 0.169 0.011 51 SER N 0.162 0.011 52 HIS N 0.131 0.009 53 PHE N 0.118 0.008 54 GLY N 0.149 0.010 55 LYS N 0.196 0.013 56 CYS N 0.155 0.010 stop_ save_