data_16845 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Cementoin backbone chemical assignment and spin relaxation ; _BMRB_accession_number 16845 _BMRB_flat_file_name bmr16845.str _Entry_type original _Submission_date 2010-04-07 _Accession_date 2010-04-07 _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 Bellemare Audrey . . 2 Morin Sebastien . . 3 Gagne Stephane . . 4 Bourbonnais Yves . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 33 "13C chemical shifts" 93 "15N chemical shifts" 33 "T1 relaxation values" 34 "T2 relaxation values" 34 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-10-12 update BMRB 'update entry citation' 2010-09-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and antimicrobial properties of human pre-elafin/trappin-2 and derived peptides against Pseudomonas aeruginosa.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20932308 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bellemare Audrey . . 2 Vernoux Nathalie . . 3 Morin Sebastien . . 4 Gagne Stephane M. . 5 Bourbonnais Yves . . stop_ _Journal_abbreviation 'BMC Microbiol.' _Journal_name_full 'BMC microbiology' _Journal_volume 10 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 253 _Page_last 253 _Year 2010 _Details . loop_ _Keyword 'antimicrobial peptide' 'Human pre-elafin' 'Pseudomonas aeruginosa' trifluoroethanol 'Virulence factors' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name cementoin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cementoin $cementoin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cementoin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cementoin _Molecular_mass 3948.5 _Mol_thiol_state 'not present' loop_ _Biological_function 'Antimicrobial against Pseudomonas aeruginosa' 'Interraction with charged membrane' 'Transglutaminase substrate' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 38 _Mol_residue_sequence ; AVTGVPVKGQDTVKGRVPFN GQDPVKGQVSVKGQDKVK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 VAL 3 THR 4 GLY 5 VAL 6 PRO 7 VAL 8 LYS 9 GLY 10 GLN 11 ASP 12 THR 13 VAL 14 LYS 15 GLY 16 ARG 17 VAL 18 PRO 19 PHE 20 ASN 21 GLY 22 GLN 23 ASP 24 PRO 25 VAL 26 LYS 27 GLY 28 GLN 29 VAL 30 SER 31 VAL 32 LYS 33 GLY 34 GLN 35 ASP 36 LYS 37 VAL 38 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 DBJ BAA02441 "preproelafin [Homo sapiens]" 100.00 117 100.00 100.00 1.61e-15 DBJ BAJ20362 "peptidase inhibitor 3, skin-derived [synthetic construct]" 100.00 117 100.00 100.00 1.61e-15 EMBL CAA11183 "sTrappin-2 [Macaca mulatta]" 100.00 89 97.37 100.00 6.37e-15 EMBL CAA79223 "skin-derived antileukoproteinase [Homo sapiens]" 100.00 117 100.00 100.00 1.61e-15 EMBL CAG47030 "PI3 [Homo sapiens]" 100.00 117 100.00 100.00 1.61e-15 GB AAA36483 "elafin precursor [Homo sapiens]" 100.00 117 100.00 100.00 1.61e-15 GB AAB26371 "pre-elafin [Homo sapiens]" 100.00 117 100.00 100.00 1.61e-15 GB AAH10952 "Peptidase inhibitor 3, skin-derived [Homo sapiens]" 100.00 117 100.00 100.00 1.61e-15 GB AAX36425 "protease inhibitor 3 [synthetic construct]" 100.00 117 100.00 100.00 1.61e-15 GB AAX36873 "protease inhibitor 3 [synthetic construct]" 100.00 118 100.00 100.00 1.99e-15 REF NP_001103981 "elafin precursor [Macaca mulatta]" 100.00 117 97.37 100.00 4.37e-15 REF NP_001129323 "elafin precursor [Pan troglodytes]" 100.00 117 100.00 100.00 1.61e-15 REF NP_001162039 "elafin precursor [Pongo abelii]" 100.00 117 97.37 100.00 6.00e-15 REF NP_002629 "elafin preproprotein [Homo sapiens]" 100.00 117 100.00 100.00 1.61e-15 REF XP_003825998 "PREDICTED: elafin [Pan paniscus]" 100.00 117 100.00 100.00 1.61e-15 SP P19957 "RecName: Full=Elafin; AltName: Full=Elastase-specific inhibitor; Short=ESI; AltName: Full=Peptidase inhibitor 3; Short=PI-3; Al" 100.00 117 100.00 100.00 1.61e-15 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cementoin Human 9606 Eukaryota metazoa Homo sapiens 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 $cementoin 'recombinant technology' . Escherichia coli BL21(DE3) pET32 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50% trifluoroethanol' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cementoin 0.5 mM '[U-98% 13C; U-98% 15N]' DSS 60 uM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' TFE 50 % [U-2H] H2O 50 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2 loop_ _Vendor _Address _Electronic_address 'One Moon Scientific Inc.' . "One Moon Scientific Inc.' . http://www.onemoonscientific.com/" stop_ loop_ _Task 'peak picking' stop_ _Details 'NMRView is a program for the visualization and analysis of NMR datasets' save_ save_NMRpipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Vendor _Address _Electronic_address 'The Ad Bax Group' . "The Ad Bax Group' . http://spin.niddk.nih.gov/bax/" stop_ loop_ _Task processing stop_ _Details ; NMRPipe provides comprehensive facilities for Fourier processing of spectra in one to four dimensions, as well as a variety of facilities for spectral display and analysis. ; save_ save_SmartNoteBook _Saveframe_category software _Name Smartnotebook _Version 5.0.5 loop_ _Vendor _Address _Electronic_address PENCE . "PENCE (The Canadian Protein Engineering Network)' . http://www.pence.ca/pence/en/" stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'Smartnotebook is a program to help sequential spectral assignment.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '50% trifluoroethanol (TFE)' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.4 . pH temperature 275.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name cementoin _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 1 1 ALA C C 173.96 0.3 1 2 2 2 VAL H H 8.59 0.03 1 3 2 2 VAL C C 175.97 0.3 1 4 2 2 VAL CA C 62.66 0.3 1 5 2 2 VAL CB C 32.70 0.3 1 6 2 2 VAL N N 119.55 0.3 1 7 3 3 THR H H 8.23 0.03 1 8 3 3 THR C C 174.62 0.3 1 9 3 3 THR CA C 61.75 0.3 1 10 3 3 THR CB C 70.00 0.3 1 11 3 3 THR N N 117.18 0.3 1 12 4 4 GLY H H 8.32 0.03 1 13 4 4 GLY C C 173.25 0.3 1 14 4 4 GLY CA C 44.93 0.3 1 15 4 4 GLY N N 110.30 0.3 1 16 5 5 VAL H H 7.87 0.03 1 17 5 5 VAL CA C 59.80 0.3 1 18 5 5 VAL CB C 32.88 0.3 1 19 5 5 VAL N N 119.64 0.3 1 20 6 6 PRO C C 176.23 0.3 1 21 7 7 VAL H H 8.00 0.03 1 22 7 7 VAL C C 176.02 0.3 1 23 7 7 VAL CA C 62.12 0.3 1 24 7 7 VAL CB C 33.29 0.3 1 25 7 7 VAL N N 119.54 0.3 1 26 8 8 LYS H H 8.38 0.03 1 27 8 8 LYS C C 177.04 0.3 1 28 8 8 LYS CA C 56.69 0.3 1 29 8 8 LYS CB C 33.03 0.3 1 30 8 8 LYS N N 124.44 0.3 1 31 9 9 GLY H H 8.60 0.03 1 32 9 9 GLY C C 174.65 0.3 1 33 9 9 GLY CA C 45.46 0.3 1 34 9 9 GLY N N 110.25 0.3 1 35 10 10 GLN H H 8.45 0.03 1 36 10 10 GLN C C 175.97 0.3 1 37 10 10 GLN CA C 56.64 0.3 1 38 10 10 GLN CB C 29.23 0.3 1 39 10 10 GLN N N 119.64 0.3 1 40 11 11 ASP H H 8.57 0.03 1 41 11 11 ASP C C 176.60 0.3 1 42 11 11 ASP CA C 54.85 0.3 1 43 11 11 ASP CB C 40.73 0.3 1 44 11 11 ASP N N 120.18 0.3 1 45 12 12 THR H H 8.06 0.03 1 46 12 12 THR C C 174.92 0.3 1 47 12 12 THR CA C 62.50 0.3 1 48 12 12 THR CB C 69.93 0.3 1 49 12 12 THR N N 113.30 0.3 1 50 13 13 VAL H H 8.00 0.03 1 51 13 13 VAL C C 176.51 0.3 1 52 13 13 VAL CA C 63.41 0.3 1 53 13 13 VAL CB C 32.46 0.3 1 54 13 13 VAL N N 120.72 0.3 1 55 14 14 LYS H H 8.23 0.03 1 56 14 14 LYS C C 177.08 0.3 1 57 14 14 LYS CA C 57.13 0.3 1 58 14 14 LYS CB C 32.71 0.3 1 59 14 14 LYS N N 122.67 0.3 1 60 15 15 GLY H H 8.29 0.03 1 61 15 15 GLY C C 173.85 0.3 1 62 15 15 GLY CA C 45.19 0.3 1 63 15 15 GLY N N 108.31 0.3 1 64 16 16 ARG H H 8.00 0.03 1 65 16 16 ARG CA C 55.86 0.3 1 66 16 16 ARG CB C 31.40 0.3 1 67 16 16 ARG N N 119.37 0.3 1 68 18 18 PRO C C 176.49 0.3 1 69 19 19 PHE H H 8.00 0.03 1 70 19 19 PHE C C 175.49 0.3 1 71 19 19 PHE CA C 58.07 0.3 1 72 19 19 PHE CB C 38.75 0.3 1 73 19 19 PHE N N 118.38 0.3 1 74 20 20 ASN H H 8.42 0.03 1 75 20 20 ASN C C 175.43 0.3 1 76 20 20 ASN CA C 53.26 0.3 1 77 20 20 ASN CB C 38.56 0.3 1 78 20 20 ASN N N 118.81 0.3 1 79 21 21 GLY H H 7.80 0.03 1 80 21 21 GLY C C 173.88 0.3 1 81 21 21 GLY CA C 45.53 0.3 1 82 21 21 GLY N N 106.82 0.3 1 83 22 22 GLN H H 7.99 0.03 1 84 22 22 GLN C C 174.82 0.3 1 85 22 22 GLN CA C 55.15 0.3 1 86 22 22 GLN CB C 29.71 0.3 1 87 22 22 GLN N N 118.77 0.3 1 88 23 23 ASP H H 8.32 0.03 1 89 23 23 ASP CA C 51.96 0.3 1 90 23 23 ASP CB C 41.68 0.3 1 91 23 23 ASP N N 121.57 0.3 1 92 24 24 PRO C C 177.66 0.3 1 93 25 25 VAL H H 8.07 0.03 1 94 25 25 VAL C C 177.25 0.3 1 95 25 25 VAL CA C 64.42 0.3 1 96 25 25 VAL CB C 32.00 0.3 1 97 25 25 VAL N N 118.79 0.3 1 98 26 26 LYS H H 7.95 0.03 1 99 26 26 LYS C C 178.26 0.3 1 100 26 26 LYS CA C 58.01 0.3 1 101 26 26 LYS CB C 32.65 0.3 1 102 26 26 LYS N N 120.66 0.3 1 103 27 27 GLY H H 8.29 0.03 1 104 27 27 GLY C C 174.51 0.3 1 105 27 27 GLY CA C 46.00 0.3 1 106 27 27 GLY N N 107.05 0.3 1 107 28 28 GLN H H 7.97 0.03 1 108 28 28 GLN C C 176.73 0.3 1 109 28 28 GLN CA C 56.85 0.3 1 110 28 28 GLN CB C 29.41 0.3 1 111 28 28 GLN N N 119.25 0.3 1 112 29 29 VAL H H 8.14 0.03 1 113 29 29 VAL C C 176.68 0.3 1 114 29 29 VAL CA C 63.54 0.3 1 115 29 29 VAL CB C 32.58 0.3 1 116 29 29 VAL N N 119.34 0.3 1 117 30 30 SER H H 8.24 0.03 1 118 30 30 SER C C 174.88 0.3 1 119 30 30 SER CA C 58.97 0.3 1 120 30 30 SER CB C 63.70 0.3 1 121 30 30 SER N N 117.40 0.3 1 122 31 31 VAL H H 8.05 0.03 1 123 31 31 VAL C C 176.59 0.3 1 124 31 31 VAL CA C 63.01 0.3 1 125 31 31 VAL CB C 32.58 0.3 1 126 31 31 VAL N N 120.93 0.3 1 127 32 32 LYS H H 8.27 0.03 1 128 32 32 LYS C C 177.36 0.3 1 129 32 32 LYS CA C 56.98 0.3 1 130 32 32 LYS CB C 32.76 0.3 1 131 32 32 LYS N N 123.18 0.3 1 132 33 33 GLY H H 8.49 0.03 1 133 33 33 GLY C C 174.28 0.3 1 134 33 33 GLY CA C 45.38 0.3 1 135 33 33 GLY N N 109.29 0.3 1 136 34 34 GLN H H 8.22 0.03 1 137 34 34 GLN C C 175.62 0.3 1 138 34 34 GLN CA C 55.93 0.3 1 139 34 34 GLN CB C 29.49 0.3 1 140 34 34 GLN N N 119.06 0.3 1 141 35 35 ASP H H 8.54 0.03 1 142 35 35 ASP C C 174.99 0.3 1 143 35 35 ASP CA C 54.41 0.3 1 144 35 35 ASP CB C 40.88 0.3 1 145 35 35 ASP N N 121.17 0.3 1 146 36 36 LYS H H 7.86 0.03 1 147 36 36 LYS C C 176.35 0.3 1 148 36 36 LYS CA C 57.47 0.3 1 149 36 36 LYS CB C 33.77 0.3 1 150 36 36 LYS N N 125.62 0.3 1 151 37 37 VAL H H 8.07 0.03 1 152 37 37 VAL C C 175.06 0.3 1 153 37 37 VAL CA C 62.65 0.3 1 154 37 37 VAL CB C 32.77 0.3 1 155 37 37 VAL N N 120.29 0.3 1 156 38 38 LYS H H 7.86 0.03 1 157 38 38 LYS CA C 57.57 0.3 1 158 38 38 LYS CB C 33.89 0.3 1 159 38 38 LYS N N 128.84 0.3 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s-1 _Mol_system_component_name cementoin _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 VAL N 1.5256 0.0220 2 3 THR N 1.6973 0.0188 3 4 GLY N 1.8127 0.0303 4 5 VAL N 1.7181 0.0333 5 7 VAL N 1.5419 0.0203 6 8 LYS N 1.6140 0.0309 7 9 GLY N 1.6131 0.0312 8 10 GLN N 1.5423 0.0131 9 11 ASP N 1.5682 0.0262 10 12 THR N 1.5715 0.0437 11 13 VAL N 1.5307 0.0206 12 14 LYS N 1.5257 0.0311 13 15 GLY N 1.5907 0.0262 14 16 ARG N 1.3930 0.0676 15 17 VAL N 1.5016 0.0415 16 19 PHE N 1.3799 0.1186 17 20 ASN N 1.3634 0.0692 18 21 GLY N 1.5206 0.0483 19 22 GLN N 1.4147 0.0242 20 23 ASP N 1.4644 0.0415 21 25 VAL N 1.5103 0.0361 22 26 LYS N 1.4246 0.0199 23 27 GLY N 1.4961 0.0181 24 28 GLN N 1.5015 0.0182 25 29 VAL N 1.3943 0.0189 26 30 SER N 2.2111 0.1192 27 31 VAL N 1.5404 0.0249 28 32 LYS N 1.5893 0.0775 29 33 GLY N 1.7108 0.0404 30 34 GLN N 1.7991 0.0235 31 35 ASP N 1.8289 0.0631 32 36 LYS N 1.8198 0.0223 33 37 VAL N 1.9719 0.0393 34 38 LYS N 1.7840 0.0764 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nx _T2_value_units s-1 _Mol_system_component_name cementoin _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 VAL N 3.4581 0.1021 . . 2 3 THR N 5.1712 0.0885 . . 3 4 GLY N 4.1898 0.0421 . . 4 5 VAL N 5.7142 0.0676 . . 5 7 VAL N 7.5548 0.0358 . . 6 8 LYS N 8.4840 0.1209 . . 7 9 GLY N 7.9976 0.1579 . . 8 10 GLN N 9.6275 0.1052 . . 9 11 ASP N 10.1696 0.1379 . . 10 12 THR N 9.4897 0.1040 . . 11 13 VAL N 11.0514 0.0469 . . 12 14 LYS N 12.7368 0.3759 . . 13 15 GLY N 11.6996 0.1950 . . 14 16 ARG N 10.3582 0.3685 . . 15 17 VAL N 11.1776 0.1641 . . 16 19 PHE N 11.5408 0.2277 . . 17 20 ASN N 16.8150 0.5662 . . 18 21 GLY N 12.3982 0.3911 . . 19 22 GLN N 11.6132 0.2166 . . 20 23 ASP N 10.0189 0.0802 . . 21 25 VAL N 13.2380 0.5549 . . 22 26 LYS N 13.8267 0.1998 . . 23 27 GLY N 12.3259 0.0965 . . 24 28 GLN N 11.3537 0.1542 . . 25 29 VAL N 11.2764 0.1097 . . 26 30 SER N 9.3229 0.2943 . . 27 31 VAL N 9.5006 0.1261 . . 28 32 LYS N 11.1192 0.4334 . . 29 33 GLY N 8.0276 0.1288 . . 30 34 GLN N 7.2757 0.0994 . . 31 35 ASP N 5.0351 0.0592 . . 32 36 LYS N 3.6638 0.0273 . . 33 37 VAL N 6.2074 0.1444 . . 34 38 LYS N 4.5488 0.1197 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name cementoin _Atom_one_atom_name H _Atom_two_atom_name N _Heteronuclear_NOE_value_type 'peak integral' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 VAL -0.154010359441 0.000125568984461 3 THR 0.189424733611 0.0000669108914204 4 GLY 0.145136843929 0.0000866100814135 5 VAL 0.391191175713 0.000103087469718 7 VAL 0.379093198992 0.000132573246719 8 LYS 0.494786982446 0.000133240065288 9 GLY 0.43278028547 0.000121995852141 10 GLN 0.51907587961 0.000121116695937 11 ASP 0.488497124281 0.000125031257814 12 THR 0.463844570252 0.000128667009779 13 VAL 0.513462030535 0.000113723594803 14 LYS 0.56193870278 0.000285103349964 15 GLY 0.38588989845 0.000237543797138 16 ARG 0.445430615551 0.000134989200864 17 VAL 0.441196811415 0.000145597495723 19 PHE 0.399326788219 0.000224403927069 20 ASN 0.532759946857 0.000279700720229 21 GLY 0.461018338285 0.000409794078476 22 GLN 0.46292355541 0.000130954329678 23 ASP 0.424801891881 0.000165954445505 25 VAL 0.531125359721 0.000201948805978 26 LYS 0.528298306371 0.000189762322691 27 GLY 0.465518581869 0.000155496812315 28 GLN 0.50921254957 0.000107906876366 29 VAL 0.500455660708 0.000140203294777 30 SER 0.502333969871 0.000424358158286 31 VAL 0.497481041523 0.000212122819112 32 LYS 0.479586503281 0.000232301527383 33 GLY 0.481105160418 0.000200210220732 34 GLN 0.467936470026 0.00011941724385 35 ASP 0.341743119266 0.000139004726161 36 LYS 0.304590275417 0.00013600816049 37 VAL 0.412022065817 0.000380445120791 38 LYS 0.441935160092 0.000401485496336 stop_ save_