data_25771 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H assignment at 288K of Cementoin ; _BMRB_accession_number 25771 _BMRB_flat_file_name bmr25771.str _Entry_type original _Submission_date 2015-08-26 _Accession_date 2015-08-26 _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 Loth Karine . . 2 'Abou Ibrahim Alami' Soha . . 3 Habes Chahrazed . . 4 Zani Marie-Louise . . 5 Delmas Agnes . . 6 Moreau Thierry . . 7 Landon Celine . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 224 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-04 update BMRB 'update entry citation' 2016-03-03 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25772 Elafin 25773 Trappin-2 stop_ _Original_release_date 2016-03-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Complete assignment of 15N, 13C Trappin-2 and 1H assignment of its two domains, Elafin and Cementoin. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26878852 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Loth Karine . . 2 'Abou Ibrahim Alami' Soha . . 3 Habes Chahrazed . . 4 Zani Marie-Louise . . 5 Delmas Agnes . . 6 Moreau Thierry . . 7 Landon Celine . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 10 _Journal_issue 1 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 223 _Page_last 226 _Year 2016 _Details . loop_ _Keyword Cementoin Elafin 'Inflammatory lung diseases' 'Protease inhibitor' 'Serine proteases' Trappin-2 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 . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 38 _Mol_residue_sequence ; AVTGVPVKGQDTVKGRVPFN GQDPVKGQVSVKGQDKVK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 VAL 3 3 THR 4 4 GLY 5 5 VAL 6 6 PRO 7 7 VAL 8 8 LYS 9 9 GLY 10 10 GLN 11 11 ASP 12 12 THR 13 13 VAL 14 14 LYS 15 15 GLY 16 16 ARG 17 17 VAL 18 18 PRO 19 19 PHE 20 20 ASN 21 21 GLY 22 22 GLN 23 23 ASP 24 24 PRO 25 25 VAL 26 26 LYS 27 27 GLY 28 28 GLN 29 29 VAL 30 30 SER 31 31 VAL 32 32 LYS 33 33 GLY 34 34 GLN 35 35 ASP 36 36 LYS 37 37 VAL 38 38 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 'chemical synthesis' . . . . . 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 $Cementoin 1.2 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_Ccpnmr _Saveframe_category software _Name Ccpnmr _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 300 . mM pH 6.1 . pH pressure 1 . atm temperature 288 . 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 water H 1 protons ppm 4.868 internal direct . . . 1.000000000 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-1H TOCSY' '2D 1H-1H NOESY' 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 HA H 4.060 0.01 1 2 1 1 ALA HB H 1.435 0.01 1 3 2 2 VAL H H 8.565 0.01 1 4 2 2 VAL HA H 4.164 0.01 1 5 2 2 VAL HB H 2.014 0.01 1 6 2 2 VAL HG1 H 0.870 0.01 1 7 2 2 VAL HG2 H 0.870 0.01 1 8 3 3 THR H H 8.338 0.01 1 9 3 3 THR HA H 4.290 0.01 1 10 3 3 THR HB H 4.120 0.01 1 11 3 3 THR HG2 H 1.139 0.01 1 12 4 4 GLY H H 8.434 0.01 1 13 4 4 GLY HA2 H 3.886 0.01 1 14 4 4 GLY HA3 H 3.886 0.01 1 15 5 5 VAL H H 7.996 0.01 1 16 5 5 VAL HA H 4.348 0.01 1 17 5 5 VAL HB H 1.986 0.01 1 18 5 5 VAL HG1 H 0.858 0.01 1 19 5 5 VAL HG2 H 0.897 0.01 1 20 6 6 PRO HA H 4.349 0.01 1 21 6 6 PRO HB2 H 1.758 0.01 1 22 6 6 PRO HB3 H 2.183 0.01 1 23 6 6 PRO HG2 H 1.904 0.01 1 24 6 6 PRO HG3 H 1.904 0.01 1 25 6 6 PRO HD2 H 3.805 0.01 1 26 6 6 PRO HD3 H 3.599 0.01 1 27 7 7 VAL H H 8.270 0.01 1 28 7 7 VAL HA H 3.971 0.01 1 29 7 7 VAL HB H 1.948 0.01 1 30 7 7 VAL HG1 H 0.862 0.01 1 31 7 7 VAL HG2 H 0.877 0.01 1 32 8 8 LYS H H 8.449 0.01 1 33 8 8 LYS HA H 4.217 0.01 1 34 8 8 LYS HB2 H 1.690 0.01 1 35 8 8 LYS HB3 H 1.755 0.01 1 36 8 8 LYS HG2 H 1.383 0.01 1 37 8 8 LYS HG3 H 1.348 0.01 1 38 8 8 LYS HD2 H 1.600 0.01 1 39 8 8 LYS HD3 H 1.600 0.01 1 40 8 8 LYS HE2 H 2.915 0.01 1 41 8 8 LYS HE3 H 2.915 0.01 1 42 9 9 GLY H H 8.539 0.01 1 43 9 9 GLY HA2 H 3.885 0.01 1 44 9 9 GLY HA3 H 3.885 0.01 1 45 10 10 GLN H H 8.293 0.01 1 46 10 10 GLN HA H 4.276 0.01 1 47 10 10 GLN HB2 H 1.898 0.01 1 48 10 10 GLN HB3 H 2.041 0.01 1 49 10 10 GLN HG2 H 2.264 0.01 1 50 10 10 GLN HG3 H 2.265 0.01 1 51 10 10 GLN HE21 H 6.846 0.01 1 52 10 10 GLN HE22 H 7.536 0.01 1 53 11 11 ASP H H 8.513 0.01 1 54 11 11 ASP HA H 4.580 0.01 1 55 11 11 ASP HB2 H 2.551 0.01 1 56 11 11 ASP HB3 H 2.631 0.01 1 57 12 12 THR H H 8.112 0.01 1 58 12 12 THR HA H 4.235 0.01 1 59 12 12 THR HB H 4.149 0.01 1 60 12 12 THR HG2 H 1.117 0.01 1 61 13 13 VAL H H 8.139 0.01 1 62 13 13 VAL HA H 3.973 0.01 1 63 13 13 VAL HB H 1.997 0.01 1 64 13 13 VAL HG1 H 0.861 0.01 1 65 13 13 VAL HG2 H 0.861 0.01 1 66 14 14 LYS H H 8.422 0.01 1 67 14 14 LYS HA H 4.213 0.01 1 68 14 14 LYS HB2 H 1.691 0.01 1 69 14 14 LYS HB3 H 1.755 0.01 1 70 14 14 LYS HG2 H 1.345 0.01 1 71 14 14 LYS HG3 H 1.388 0.01 1 72 14 14 LYS HD2 H 1.598 0.01 1 73 14 14 LYS HD3 H 1.598 0.01 1 74 14 14 LYS HE2 H 2.913 0.01 1 75 14 14 LYS HE3 H 2.913 0.01 1 76 15 15 GLY H H 8.512 0.01 1 77 15 15 GLY HA2 H 3.883 0.01 1 78 15 15 GLY HA3 H 3.883 0.01 1 79 16 16 ARG H H 8.113 0.01 1 80 16 16 ARG HA H 4.287 0.01 1 81 16 16 ARG HB2 H 1.673 0.01 1 82 16 16 ARG HB3 H 1.751 0.01 1 83 16 16 ARG HG2 H 1.498 0.01 1 84 16 16 ARG HG3 H 1.544 0.01 1 85 16 16 ARG HD2 H 3.105 0.01 1 86 16 16 ARG HD3 H 3.105 0.01 1 87 16 16 ARG HE H 7.178 0.01 1 88 17 17 VAL H H 8.261 0.01 1 89 17 17 VAL HA H 4.072 0.01 1 90 17 17 VAL HB H 1.994 0.01 1 91 17 17 VAL HG1 H 0.861 0.01 1 92 17 17 VAL HG2 H 0.861 0.01 1 93 18 18 PRO HA H 4.315 0.01 1 94 18 18 PRO HB2 H 1.886 0.01 1 95 18 18 PRO HB3 H 2.165 0.01 1 96 18 18 PRO HG2 H 1.944 0.01 1 97 18 18 PRO HG3 H 1.944 0.01 1 98 18 18 PRO HD2 H 3.797 0.01 1 99 18 18 PRO HD3 H 3.599 0.01 1 100 19 19 PHE H H 8.368 0.01 1 101 19 19 PHE HA H 4.494 0.01 1 102 19 19 PHE HB2 H 2.970 0.01 1 103 19 19 PHE HB3 H 3.065 0.01 1 104 19 19 PHE HD1 H 7.201 0.01 1 105 19 19 PHE HD2 H 7.201 0.01 1 106 19 19 PHE HE1 H 7.278 0.01 1 107 19 19 PHE HE2 H 7.278 0.01 1 108 19 19 PHE HZ H 7.237 0.01 1 109 20 20 ASN H H 8.367 0.01 1 110 20 20 ASN HA H 4.545 0.01 1 111 20 20 ASN HB2 H 2.621 0.01 1 112 20 20 ASN HB3 H 2.697 0.01 1 113 20 20 ASN HD21 H 7.520 0.01 1 114 20 20 ASN HD22 H 6.829 0.01 1 115 21 21 GLY H H 7.607 0.01 1 116 21 21 GLY HA2 H 3.771 0.01 1 117 21 21 GLY HA3 H 3.771 0.01 1 118 22 22 GLN H H 8.082 0.01 1 119 22 22 GLN HA H 4.274 0.01 1 120 22 22 GLN HB2 H 1.859 0.01 1 121 22 22 GLN HB3 H 2.002 0.01 1 122 22 22 GLN HG2 H 2.238 0.01 1 123 22 22 GLN HG3 H 2.238 0.01 1 124 22 22 GLN HE21 H 6.817 0.01 1 125 22 22 GLN HE22 H 7.521 0.01 1 126 23 23 ASP H H 8.369 0.01 1 127 23 23 ASP HA H 4.739 0.01 1 128 23 23 ASP HB2 H 2.629 0.01 1 129 23 23 ASP HB3 H 2.690 0.01 1 130 24 24 PRO HA H 4.336 0.01 1 131 24 24 PRO HB2 H 1.829 0.01 1 132 24 24 PRO HB3 H 2.179 0.01 1 133 24 24 PRO HG2 H 1.931 0.01 1 134 24 24 PRO HG3 H 1.931 0.01 1 135 24 24 PRO HD2 H 3.784 0.01 1 136 24 24 PRO HD3 H 3.685 0.01 1 137 25 25 VAL H H 8.192 0.01 1 138 25 25 VAL HA H 3.930 0.01 1 139 25 25 VAL HB H 1.999 0.01 1 140 25 25 VAL HG1 H 0.858 0.01 1 141 25 25 VAL HG2 H 0.867 0.01 1 142 26 26 LYS H H 8.252 0.01 1 143 26 26 LYS HA H 4.224 0.01 1 144 26 26 LYS HB2 H 1.756 0.01 1 145 26 26 LYS HB3 H 1.681 0.01 1 146 26 26 LYS HG2 H 1.341 0.01 1 147 26 26 LYS HG3 H 1.389 0.01 1 148 26 26 LYS HD2 H 1.597 0.01 1 149 26 26 LYS HD3 H 1.597 0.01 1 150 26 26 LYS HE2 H 2.923 0.01 1 151 26 26 LYS HE3 H 2.923 0.01 1 152 27 27 GLY H H 8.369 0.01 1 153 27 27 GLY HA2 H 3.857 0.01 1 154 27 27 GLY HA3 H 3.857 0.01 1 155 28 28 GLN H H 8.162 0.01 1 156 28 28 GLN HA H 4.292 0.01 1 157 28 28 GLN HB2 H 2.006 0.01 1 158 28 28 GLN HB3 H 1.896 0.01 1 159 28 28 GLN HG2 H 2.261 0.01 1 160 28 28 GLN HG3 H 2.261 0.01 1 161 28 28 GLN HE21 H 7.537 0.01 1 162 28 28 GLN HE22 H 6.846 0.01 1 163 29 29 VAL H H 7.980 0.01 1 164 29 29 VAL HA H 4.094 0.01 1 165 29 29 VAL HB H 1.898 0.01 1 166 29 29 VAL HG1 H 0.811 0.01 1 167 29 29 VAL HG2 H 0.859 0.01 1 168 30 30 SER H H 8.438 0.01 1 169 30 30 SER HA H 4.436 0.01 1 170 30 30 SER HB2 H 3.757 0.01 1 171 30 30 SER HB3 H 3.757 0.01 1 172 31 31 VAL H H 8.261 0.01 1 173 31 31 VAL HA H 4.329 0.01 1 174 31 31 VAL HB H 2.002 0.01 1 175 31 31 VAL HG1 H 0.866 0.01 1 176 31 31 VAL HG2 H 0.858 0.01 1 177 32 32 LYS H H 8.425 0.01 1 178 32 32 LYS HA H 4.209 0.01 1 179 32 32 LYS HB2 H 1.754 0.01 1 180 32 32 LYS HB3 H 1.688 0.01 1 181 32 32 LYS HG2 H 1.386 0.01 1 182 32 32 LYS HG3 H 1.348 0.01 1 183 32 32 LYS HD2 H 1.598 0.01 1 184 32 32 LYS HD3 H 1.598 0.01 1 185 33 33 GLY H H 8.372 0.01 1 186 33 33 GLY HA2 H 3.859 0.01 1 187 33 33 GLY HA3 H 3.859 0.01 1 188 34 34 GLN H H 8.262 0.01 1 189 34 34 GLN HA H 4.281 0.01 1 190 34 34 GLN HB2 H 1.897 0.01 1 191 34 34 GLN HB3 H 1.999 0.01 1 192 34 34 GLN HG2 H 2.266 0.01 1 193 34 34 GLN HG3 H 2.264 0.01 1 194 34 34 GLN HE21 H 6.846 0.01 1 195 34 34 GLN HE22 H 7.535 0.01 1 196 35 35 ASP H H 8.434 0.01 1 197 35 35 ASP HA H 4.477 0.01 1 198 35 35 ASP HB2 H 2.542 0.01 1 199 35 35 ASP HB3 H 2.609 0.01 1 200 36 36 LYS H H 8.249 0.01 1 201 36 36 LYS HA H 4.224 0.01 1 202 36 36 LYS HB2 H 1.687 0.01 1 203 36 36 LYS HB3 H 1.754 0.01 1 204 36 36 LYS HG2 H 1.387 0.01 1 205 36 36 LYS HG3 H 1.346 0.01 1 206 36 36 LYS HD2 H 1.597 0.01 1 207 36 36 LYS HD3 H 1.597 0.01 1 208 36 36 LYS HE2 H 2.919 0.01 1 209 36 36 LYS HE3 H 2.919 0.01 1 210 37 37 VAL H H 8.104 0.01 1 211 37 37 VAL HA H 3.971 0.01 1 212 37 37 VAL HB H 2.004 0.01 1 213 37 37 VAL HG1 H 0.863 0.01 1 214 37 37 VAL HG2 H 0.863 0.01 1 215 38 38 LYS H H 8.366 0.01 1 216 38 38 LYS HA H 4.174 0.01 1 217 38 38 LYS HB2 H 1.751 0.01 1 218 38 38 LYS HB3 H 1.683 0.01 1 219 38 38 LYS HG2 H 1.336 0.01 1 220 38 38 LYS HG3 H 1.397 0.01 1 221 38 38 LYS HD2 H 1.608 0.01 1 222 38 38 LYS HD3 H 1.608 0.01 1 223 38 38 LYS HE2 H 2.930 0.01 1 224 38 38 LYS HE3 H 2.930 0.01 1 stop_ save_