data_28031 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shifts (ppm) of HVEM(14-39) peptide in phosphate buffer (pH 7.4) at 25 C ; _BMRB_accession_number 28031 _BMRB_flat_file_name bmr28031.str _Entry_type original _Submission_date 2019-10-18 _Accession_date 2019-10-18 _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 Maszota-Zieleniak Martyna . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 132 "13C chemical shifts" 25 "15N chemical shifts" 11 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-04-17 update BMRB 'update entry citation' 2020-01-10 original author 'original release' stop_ _Original_release_date 2019-10-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Disulfide-Linked Peptides for Blocking BTLA/HVEM Binding ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31963646 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spodzieja Marta . . 2 Kuncewicz Katarzyna . . 3 Sieradzan Adam . . 4 Karczynska Agnieszka . . 5 Iwaszkiewicz Justyna . . 6 Cesson Valerie . . 7 Wegrzyn Katarzyna . . 8 Zhukov Igor . . 9 Maszota-Zieleniak Martyna . . 10 Michielin Olivier . . 11 Speiser Daniel . . 12 Zoete Vincent . . 13 Derre Laurent . . 14 Rodziewicz-Motowidlo Sylwia . . stop_ _Journal_abbreviation 'Int. J. Mol. Sci.' _Journal_name_full 'International journal of molecular sciences' _Journal_volume 21 _Journal_issue 2 _Journal_ISSN 1422-0067 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HVEM(14-39) peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HVEM(14-39) peptide' $HVEM(14-39)_peptide 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_HVEM(14-39)_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HVEM(14-39)_peptide _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; ESCPKCSPGYRVKEACGELT GTVCEP ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 SER 3 CYS 4 PRO 5 LYS 6 CYS 7 SER 8 PRO 9 GLY 10 TYR 11 ARG 12 VAL 13 LYS 14 GLU 15 ALA 16 CYS 17 GLY 18 GLU 19 LEU 20 THR 21 GLY 22 THR 23 VAL 24 CYS 25 GLU 26 PRO 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 $HVEM(14-39)_peptide 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 $HVEM(14-39)_peptide '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 $HVEM(14-39)_peptide 6 mg 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model UnityPlus _Field_strength 800 _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_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 pH 7.4 . pH pressure 1 . atm temperature 273 . 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 carbon' ppm 0 external direct . . . 0.251449530 DSS H 1 protons ppm 0 external direct . . . 0.251449530 DSS N 15 nitrogen ppm 0 external direct . . . 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-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' 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 'HVEM(14-39) peptide' _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 GLU H H 8.307 0.002 . 2 1 1 GLU HA H 4.391 0.003 . 3 1 1 GLU HB2 H 2.107 0.004 . 4 1 1 GLU HB3 H 1.972 0.001 . 5 1 1 GLU HG2 H 2.470 0.009 . 6 1 1 GLU HG3 H 2.470 0.009 . 7 1 1 GLU CB C 29.282 0.005 . 8 1 1 GLU CG C 33.033 0.000 . 9 1 1 GLU N N 125.734 0.000 . 10 2 2 SER H H 8.407 0.001 . 11 2 2 SER HA H 4.517 0.002 . 12 2 2 SER HB2 H 3.851 0.002 . 13 2 2 SER HB3 H 3.851 0.002 . 14 2 2 SER CB C 63.891 0.000 . 15 3 3 CYS H H 8.557 0.001 . 16 3 3 CYS HA H 5.050 0.004 . 17 3 3 CYS HB2 H 3.217 0.003 . 18 3 3 CYS HB3 H 2.985 0.003 . 19 3 3 CYS CB C 41.083 0.010 . 20 3 3 CYS N N 121.508 0.000 . 21 4 4 PRO HB2 H 2.189 0.003 . 22 4 4 PRO HB3 H 2.081 0.003 . 23 4 4 PRO HG2 H 1.942 0.001 . 24 4 4 PRO HG3 H 1.942 0.001 . 25 4 4 PRO HD2 H 3.800 0.003 . 26 4 4 PRO HD3 H 3.719 0.005 . 27 5 5 LYS H H 8.586 0.004 . 28 5 5 LYS HA H 4.768 0.000 . 29 5 5 LYS HB2 H 2.944 0.005 . 30 5 5 LYS HB3 H 2.861 0.006 . 31 6 6 CYS H H 8.387 0.001 . 32 6 6 CYS HA H 4.730 0.003 . 33 6 6 CYS HB2 H 3.264 0.007 . 34 6 6 CYS HB3 H 3.066 0.007 . 35 7 7 SER H H 8.338 0.003 . 36 7 7 SER HA H 4.520 0.002 . 37 7 7 SER HB2 H 3.832 0.001 . 38 7 7 SER HB3 H 3.832 0.001 . 39 7 7 SER N N 117.170 0.000 . 40 8 8 PRO HA H 4.410 0.007 . 41 8 8 PRO HB2 H 2.314 0.005 . 42 8 8 PRO HB3 H 2.103 0.009 . 43 8 8 PRO HG2 H 2.019 0.009 . 44 8 8 PRO HG3 H 1.925 0.003 . 45 8 8 PRO HD2 H 3.876 0.005 . 46 8 8 PRO HD3 H 3.717 0.004 . 47 8 8 PRO CG C 32.051 0.000 . 48 9 9 GLY H H 8.602 0.001 . 49 9 9 GLY HA2 H 4.089 0.005 . 50 9 9 GLY HA3 H 3.753 0.003 . 51 9 9 GLY CA C 45.320 0.000 . 52 10 10 TYR H H 8.284 0.001 . 53 10 10 TYR HA H 4.728 0.000 . 54 10 10 TYR HB2 H 3.169 0.008 . 55 10 10 TYR HB3 H 2.889 0.004 . 56 10 10 TYR HD1 H 6.815 0.001 . 57 10 10 TYR HD2 H 6.815 0.001 . 58 10 10 TYR HE1 H 6.988 0.003 . 59 10 10 TYR HE2 H 6.988 0.003 . 60 10 10 TYR HH H 7.620 0.002 . 61 10 10 TYR CB C 40.619 0.000 . 62 10 10 TYR N N 119.997 0.000 . 63 11 11 ARG HB2 H 1.807 0.004 . 64 11 11 ARG HB3 H 1.729 0.005 . 65 11 11 ARG HG2 H 1.521 0.003 . 66 11 11 ARG HG3 H 1.521 0.003 . 67 11 11 ARG HD2 H 3.160 0.004 . 68 11 11 ARG HD3 H 3.160 0.004 . 69 11 11 ARG HE H 7.128 0.005 . 70 11 11 ARG CB C 31.565 0.010 . 71 11 11 ARG CG C 26.995 0.000 . 72 12 12 VAL H H 8.264 0.004 . 73 12 12 VAL HA H 4.240 0.001 . 74 12 12 VAL HB H 2.084 0.005 . 75 12 12 VAL HG1 H 0.944 0.004 . 76 12 12 VAL HG2 H 0.944 0.004 . 77 12 12 VAL CB C 27.686 0.000 . 78 13 13 LYS H H 8.578 0.001 . 79 13 13 LYS HA H 4.287 0.003 . 80 13 13 LYS HB2 H 1.813 0.004 . 81 13 13 LYS HB3 H 1.813 0.004 . 82 13 13 LYS HG2 H 1.450 0.005 . 83 13 13 LYS HG3 H 1.382 0.005 . 84 13 13 LYS HD2 H 1.674 0.008 . 85 13 13 LYS HD3 H 1.674 0.008 . 86 13 13 LYS HE3 H 2.998 0.021 . 87 13 13 LYS CB C 33.328 0.000 . 88 13 13 LYS CG C 25.057 0.003 . 89 13 13 LYS CD C 29.287 0.000 . 90 14 14 GLU H H 8.339 0.000 . 91 14 14 GLU HA H 4.419 0.012 . 92 14 14 GLU HB2 H 2.114 0.006 . 93 14 14 GLU HB3 H 1.959 0.001 . 94 14 14 GLU CB C 29.948 0.003 . 95 14 14 GLU CG C 32.872 0.000 . 96 15 15 ALA H H 8.338 0.002 . 97 15 15 ALA HA H 4.344 0.004 . 98 15 15 ALA HB H 1.406 0.001 . 99 15 15 ALA CB C 19.150 0.000 . 100 15 15 ALA N N 124.086 0.000 . 101 16 16 CYS H H 8.372 0.005 . 102 16 16 CYS HA H 4.591 0.003 . 103 16 16 CYS HB2 H 3.333 0.005 . 104 16 16 CYS HB3 H 3.177 0.002 . 105 16 16 CYS N N 117.939 0.000 . 106 17 17 GLY H H 8.471 0.008 . 107 17 17 GLY HA2 H 4.049 0.006 . 108 17 17 GLY HA3 H 3.971 0.004 . 109 17 17 GLY CA C 45.630 0.000 . 110 17 17 GLY N N 110.436 0.000 . 111 18 18 GLU H H 8.280 0.002 . 112 18 18 GLU HA H 4.355 0.003 . 113 18 18 GLU HB2 H 2.157 0.004 . 114 18 18 GLU HB3 H 2.033 0.004 . 115 18 18 GLU HG2 H 2.477 0.004 . 116 18 18 GLU HG3 H 2.477 0.004 . 117 18 18 GLU CB C 28.862 0.001 . 118 18 18 GLU N N 125.639 0.000 . 119 19 19 LEU H H 8.316 0.003 . 120 19 19 LEU HA H 4.439 0.004 . 121 19 19 LEU HB2 H 1.738 0.001 . 122 19 19 LEU HB3 H 1.640 0.000 . 123 19 19 LEU HG H 1.641 0.004 . 124 19 19 LEU HD1 H 0.939 0.001 . 125 19 19 LEU HD2 H 0.881 0.001 . 126 19 19 LEU CB C 42.387 0.004 . 127 19 19 LEU CG C 27.093 0.000 . 128 19 19 LEU CD1 C 23.407 0.000 . 129 19 19 LEU CD2 C 23.407 0.000 . 130 20 20 THR H H 8.019 0.005 . 131 20 20 THR HA H 4.331 0.005 . 132 20 20 THR HB H 4.249 0.004 . 133 20 20 THR HG2 H 1.208 0.007 . 134 20 20 THR N N 114.031 0.000 . 135 21 21 GLY H H 8.448 0.002 . 136 21 21 GLY HA2 H 4.088 0.004 . 137 21 21 GLY HA3 H 3.975 0.003 . 138 21 21 GLY CA C 45.417 0.000 . 139 21 21 GLY N N 111.173 0.000 . 140 22 22 THR H H 8.024 0.004 . 141 22 22 THR HA H 4.381 0.010 . 142 22 22 THR HB H 4.222 0.005 . 143 22 22 THR HG2 H 1.203 0.005 . 144 22 22 THR CG2 C 21.537 0.000 . 145 22 22 THR N N 114.860 0.000 . 146 23 23 VAL H H 8.103 0.003 . 147 23 23 VAL HA H 4.213 0.006 . 148 23 23 VAL HB H 2.111 0.004 . 149 23 23 VAL HG1 H 0.944 0.002 . 150 23 23 VAL HG2 H 0.944 0.002 . 151 24 24 CYS H H 8.482 0.005 . 152 24 24 CYS HA H 4.683 0.000 . 153 24 24 CYS HB2 H 3.158 0.009 . 154 24 24 CYS HB3 H 2.898 0.001 . 155 24 24 CYS CB C 43.458 0.000 . 156 25 25 GLU H H 8.209 0.001 . 157 25 25 GLU HA H 4.604 0.000 . 158 25 25 GLU HB2 H 2.045 0.004 . 159 25 25 GLU HB3 H 1.847 0.000 . 160 25 25 GLU HG2 H 2.468 0.000 . 161 25 25 GLU HG3 H 2.404 0.000 . 162 26 26 PRO HA H 4.444 0.002 . 163 26 26 PRO HB2 H 2.277 0.003 . 164 26 26 PRO HB3 H 2.277 0.003 . 165 26 26 PRO HG2 H 2.007 0.003 . 166 26 26 PRO HG3 H 1.940 0.003 . 167 26 26 PRO HD2 H 3.819 0.003 . 168 26 26 PRO HD3 H 3.712 0.002 . stop_ save_