data_36066 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Disulfide-constrained Wound Healing Peptide Derived from Pereskia bleo ; _BMRB_accession_number 36066 _BMRB_flat_file_name bmr36066.str _Entry_type original _Submission_date 2017-03-17 _Accession_date 2017-06-05 _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 Xiao T. . . 2 Tam J. P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 192 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-12 original BMRB . stop_ _Original_release_date 2017-06-04 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Disulfide-constrained Wound Healing Peptide Derived from Pereskia bleo ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Loo S. . . 2 Kam A. . . 3 Xiao T. . . 4 Li B. B. . 5 Tam J. P. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name pB1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pB1 _Molecular_mass 3855.474 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; QCKPNGAKCTEISIPPCCSN FCLRYAGQKSGTCANR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLN 2 2 CYS 3 3 LYS 4 4 PRO 5 5 ASN 6 6 GLY 7 7 ALA 8 8 LYS 9 9 CYS 10 10 THR 11 11 GLU 12 12 ILE 13 13 SER 14 14 ILE 15 15 PRO 16 16 PRO 17 17 CYS 18 18 CYS 19 19 SER 20 20 ASN 21 21 PHE 22 22 CYS 23 23 LEU 24 24 ARG 25 25 TYR 26 26 ALA 27 27 GLY 28 28 GLN 29 29 LYS 30 30 SER 31 31 GLY 32 32 THR 33 33 CYS 34 34 ALA 35 35 ASN 36 36 ARG 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 $entity_1 'Pereskia bleo' 307721 Eukaryota Viridiplantae Leuenbergeria bleo 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.5 mM pB1, 55.56 M H2O, 2.92 M [U-100% 2H] D2O, 0.03 % TFA, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.5 mM 'natural abundance' TFA 0.03 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version 1.3 loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 600 _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' 0 . mM pH 3.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 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_chemical_shifts_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 $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 GLN H H 7.882 0.000 1 2 1 1 GLN HA H 4.460 0.002 1 3 1 1 GLN HB2 H 2.040 0.001 . 4 1 1 GLN HB3 H 2.040 0.001 . 5 1 1 GLN HG2 H 2.578 0.001 . 6 1 1 GLN HG3 H 2.457 0.002 . 7 2 2 CYS H H 8.121 0.001 1 8 2 2 CYS HA H 4.684 0.005 1 9 2 2 CYS HB2 H 3.183 0.001 . 10 2 2 CYS HB3 H 3.094 0.006 . 11 3 3 LYS H H 9.145 0.003 1 12 3 3 LYS HA H 4.684 0.005 1 13 3 3 LYS HB2 H 1.898 0.004 . 14 3 3 LYS HB3 H 1.740 0.004 . 15 3 3 LYS HG2 H 1.357 0.004 . 16 3 3 LYS HG3 H 1.357 0.004 . 17 3 3 LYS HD2 H 1.613 0.002 . 18 3 3 LYS HD3 H 1.613 0.002 . 19 4 4 PRO HA H 4.437 0.003 1 20 4 4 PRO HB2 H 2.333 0.005 . 21 4 4 PRO HB3 H 2.071 0.008 . 22 4 4 PRO HG2 H 1.921 0.004 . 23 4 4 PRO HG3 H 1.921 0.004 . 24 4 4 PRO HD2 H 3.676 0.006 . 25 4 4 PRO HD3 H 3.971 0.002 . 26 5 5 ASN H H 8.608 0.004 1 27 5 5 ASN HA H 4.151 0.003 1 28 5 5 ASN HB2 H 2.745 0.005 . 29 5 5 ASN HB3 H 2.745 0.005 . 30 5 5 ASN HD21 H 7.462 0.004 . 31 5 5 ASN HD22 H 6.559 0.001 . 32 6 6 GLY H H 9.242 0.002 1 33 6 6 GLY HA2 H 4.523 0.002 . 34 6 6 GLY HA3 H 3.560 0.002 . 35 7 7 ALA H H 7.728 0.001 1 36 7 7 ALA HA H 4.381 0.001 1 37 7 7 ALA HB H 1.478 0.005 1 38 8 8 LYS H H 8.319 0.001 1 39 8 8 LYS HA H 4.679 0.004 1 40 8 8 LYS HB2 H 1.892 0.000 . 41 8 8 LYS HB3 H 1.797 0.005 . 42 8 8 LYS HG2 H 1.623 0.000 . 43 8 8 LYS HG3 H 1.623 0.000 . 44 8 8 LYS HD2 H 1.703 0.000 . 45 8 8 LYS HD3 H 1.703 0.000 . 46 9 9 CYS H H 8.088 0.004 1 47 9 9 CYS HA H 4.920 0.002 1 48 9 9 CYS HB2 H 3.082 0.005 . 49 9 9 CYS HB3 H 2.946 0.004 . 50 10 10 THR H H 8.379 0.005 1 51 10 10 THR HA H 4.558 0.008 1 52 10 10 THR HG2 H 1.206 0.003 1 53 11 11 GLU H H 9.141 0.002 1 54 11 11 GLU HA H 4.060 0.003 1 55 11 11 GLU HB2 H 2.089 0.001 . 56 11 11 GLU HB3 H 2.089 0.001 . 57 11 11 GLU HG2 H 2.471 0.001 . 58 11 11 GLU HG3 H 2.471 0.001 . 59 12 12 ILE H H 7.562 0.001 1 60 12 12 ILE HA H 4.527 0.005 1 61 12 12 ILE HB H 2.089 0.002 1 62 12 12 ILE HG12 H 1.212 0.001 . 63 12 12 ILE HG13 H 1.212 0.001 . 64 12 12 ILE HG2 H 1.073 0.004 1 65 12 12 ILE HD1 H 0.859 0.002 1 66 13 13 SER H H 7.477 0.003 1 67 13 13 SER HA H 4.189 0.002 1 68 13 13 SER HB2 H 3.943 0.004 . 69 13 13 SER HB3 H 3.943 0.004 . 70 14 14 ILE H H 8.035 0.009 1 71 14 14 ILE HA H 4.184 0.004 1 72 14 14 ILE HB H 1.786 0.005 1 73 14 14 ILE HG12 H 1.499 0.004 . 74 14 14 ILE HG13 H 1.499 0.004 . 75 14 14 ILE HG2 H 1.110 0.001 1 76 14 14 ILE HD1 H 0.875 0.005 1 77 15 15 PRO HA H 4.896 0.003 1 78 15 15 PRO HB2 H 2.492 0.004 . 79 15 15 PRO HB3 H 1.934 0.000 . 80 15 15 PRO HG2 H 1.804 0.004 . 81 15 15 PRO HG3 H 1.804 0.004 . 82 15 15 PRO HD2 H 3.639 0.000 . 83 15 15 PRO HD3 H 3.454 0.000 . 84 16 16 PRO HA H 4.537 0.000 1 85 16 16 PRO HB2 H 2.411 0.000 . 86 16 16 PRO HB3 H 2.125 0.004 . 87 16 16 PRO HG2 H 1.909 0.000 . 88 16 16 PRO HG3 H 1.909 0.000 . 89 16 16 PRO HD2 H 3.749 0.002 . 90 16 16 PRO HD3 H 3.749 0.002 . 91 17 17 CYS H H 9.031 0.003 1 92 17 17 CYS HA H 4.834 0.004 1 93 17 17 CYS HB2 H 3.653 0.004 . 94 17 17 CYS HB3 H 2.429 0.005 . 95 18 18 CYS H H 10.346 0.001 1 96 18 18 CYS HA H 4.458 0.002 1 97 18 18 CYS HB2 H 3.196 0.005 . 98 18 18 CYS HB3 H 2.861 0.007 . 99 19 19 SER H H 9.388 0.001 1 100 19 19 SER HA H 4.248 0.003 1 101 19 19 SER HB2 H 3.956 0.004 . 102 19 19 SER HB3 H 3.956 0.004 . 103 20 20 ASN H H 8.140 0.001 1 104 20 20 ASN HA H 4.357 0.004 1 105 20 20 ASN HB2 H 3.273 0.005 . 106 20 20 ASN HB3 H 2.941 0.004 . 107 20 20 ASN HD21 H 6.856 0.001 . 108 20 20 ASN HD22 H 6.856 0.001 . 109 21 21 PHE H H 8.395 0.002 1 110 21 21 PHE HA H 4.861 0.004 1 111 21 21 PHE HB2 H 3.304 0.004 . 112 21 21 PHE HB3 H 2.755 0.003 . 113 21 21 PHE HD1 H 7.104 0.002 . 114 21 21 PHE HD2 H 7.275 0.004 . 115 22 22 CYS H H 8.236 0.006 1 116 22 22 CYS HA H 4.548 0.003 1 117 22 22 CYS HB2 H 2.599 0.012 . 118 22 22 CYS HB3 H 2.555 0.002 . 119 23 23 LEU H H 8.321 0.003 1 120 23 23 LEU HA H 3.679 0.007 1 121 23 23 LEU HB2 H 1.895 0.002 . 122 23 23 LEU HB3 H 1.111 0.000 . 123 23 23 LEU HG H 0.985 0.004 1 124 23 23 LEU HD1 H 0.843 0.002 . 125 23 23 LEU HD2 H 0.782 0.007 . 126 24 24 ARG H H 8.194 0.002 1 127 24 24 ARG HA H 4.537 0.002 1 128 24 24 ARG HB2 H 1.721 0.003 . 129 24 24 ARG HB3 H 1.370 0.006 . 130 24 24 ARG HG2 H 1.227 0.006 . 131 24 24 ARG HG3 H 1.227 0.006 . 132 24 24 ARG HD2 H 3.080 0.010 . 133 24 24 ARG HD3 H 2.839 0.004 . 134 24 24 ARG HE H 7.077 0.001 1 135 25 25 TYR H H 8.670 0.002 1 136 25 25 TYR HA H 4.633 0.004 1 137 25 25 TYR HB2 H 3.170 0.003 . 138 25 25 TYR HB3 H 2.670 0.005 . 139 25 25 TYR HD1 H 7.175 0.003 . 140 25 25 TYR HD2 H 6.840 0.003 . 141 26 26 ALA H H 8.548 0.001 1 142 26 26 ALA HA H 4.116 0.002 1 143 26 26 ALA HB H 1.392 0.004 1 144 27 27 GLY H H 8.635 0.002 1 145 27 27 GLY HA2 H 3.753 0.003 . 146 27 27 GLY HA3 H 3.753 0.003 . 147 28 28 GLN H H 8.009 0.001 1 148 28 28 GLN HA H 4.543 0.001 1 149 28 28 GLN HB2 H 2.371 0.006 . 150 28 28 GLN HB3 H 2.268 0.006 . 151 28 28 GLN HG2 H 2.506 0.004 . 152 28 28 GLN HG3 H 2.506 0.004 . 153 28 28 GLN HE21 H 6.865 0.000 . 154 28 28 GLN HE22 H 6.865 0.000 . 155 29 29 LYS H H 8.703 0.001 1 156 29 29 LYS HA H 4.197 0.002 1 157 29 29 LYS HB2 H 1.877 0.000 . 158 29 29 LYS HB3 H 1.877 0.000 . 159 29 29 LYS HG2 H 1.568 0.000 . 160 29 29 LYS HG3 H 1.568 0.000 . 161 29 29 LYS HE2 H 3.032 0.000 . 162 29 29 LYS HE3 H 3.032 0.000 . 163 30 30 SER H H 7.795 0.002 1 164 30 30 SER HA H 4.825 0.003 1 165 30 30 SER HB2 H 3.861 0.007 . 166 30 30 SER HB3 H 3.861 0.007 . 167 31 31 GLY H H 8.793 0.002 1 168 31 31 GLY HA2 H 4.504 0.003 . 169 31 31 GLY HA3 H 3.796 0.004 . 170 32 32 THR H H 8.204 0.004 1 171 32 32 THR HA H 5.215 0.003 1 172 32 32 THR HB H 4.551 0.000 1 173 32 32 THR HG2 H 1.113 0.009 1 174 33 33 CYS H H 9.194 0.004 1 175 33 33 CYS HA H 5.018 0.005 1 176 33 33 CYS HB2 H 3.572 0.006 . 177 33 33 CYS HB3 H 2.956 0.001 . 178 34 34 ALA H H 8.751 0.001 1 179 34 34 ALA HA H 4.648 0.008 1 180 34 34 ALA HB H 1.418 0.003 1 181 35 35 ASN H H 8.435 0.004 1 182 35 35 ASN HA H 4.952 0.007 1 183 35 35 ASN HB2 H 2.854 0.002 . 184 35 35 ASN HB3 H 2.674 0.003 . 185 35 35 ASN HD21 H 7.627 0.001 . 186 35 35 ASN HD22 H 6.960 0.004 . 187 36 36 ARG H H 8.310 0.003 1 188 36 36 ARG HA H 3.630 0.004 1 189 36 36 ARG HB2 H 1.482 0.002 . 190 36 36 ARG HB3 H 1.332 0.000 . 191 36 36 ARG HG2 H 1.111 0.000 . 192 36 36 ARG HG3 H 1.111 0.000 . stop_ save_