data_30507 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Cytokine-like Peptide Stress-response Peptide-1 from Manduca Sexta ; _BMRB_accession_number 30507 _BMRB_flat_file_name bmr30507.str _Entry_type original _Submission_date 2018-08-13 _Accession_date 2018-08-13 _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 Schrag L. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 133 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-16 original BMRB . stop_ _Original_release_date 2018-09-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Solution Structure and Expression Profile of Stress Response Peptide-1: A Cytokine from Manduca sexta ; _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 Schrag L. . . 2 Cao X. . . 3 'Al Souhail' Q. . . 4 Kanost M. . . 5 Jiang H. . . 6 Prakash O. . . stop_ _Journal_abbreviation 'To be published' _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 'Stress-response Peptide-1' _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 entity_1 _Molecular_mass 2818.129 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 25 _Mol_residue_sequence ; FGVRVGTCPSGYVRRGTFCF PDDDY ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 GLY 3 VAL 4 ARG 5 VAL 6 GLY 7 THR 8 CYS 9 PRO 10 SER 11 GLY 12 TYR 13 VAL 14 ARG 15 ARG 16 GLY 17 THR 18 PHE 19 CYS 20 PHE 21 PRO 22 ASP 23 ASP 24 ASP 25 TYR 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 'tobacco hornworm' 7130 Eukaryota Metazoa Manduca sexta 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 '1.8 mM Stress-response Peptide-1, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.8 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name VNMR _Version 3.2a loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CcpNMR _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 500 _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_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _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 pH 2.7 . 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 water H 1 protons ppm 4.78 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 DQF-COSY' '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 PHE HA H 4.23 0.008 1 2 1 1 PHE HB2 H 3.10 0.000 2 3 1 1 PHE HB3 H 3.18 0.000 2 4 2 2 GLY H H 8.47 0.029 1 5 2 2 GLY HA2 H 3.85 0.029 2 6 2 2 GLY HA3 H 3.88 0.015 2 7 3 3 VAL H H 8.09 0.017 1 8 3 3 VAL HA H 4.04 0.005 1 9 3 3 VAL HB H 1.93 0.020 1 10 3 3 VAL HG1 H 0.81 0.005 2 11 3 3 VAL HG2 H 0.81 0.005 2 12 4 4 ARG H H 8.43 0.002 1 13 4 4 ARG HA H 4.31 0.006 1 14 4 4 ARG HB2 H 1.63 0.004 2 15 4 4 ARG HB3 H 1.71 0.004 2 16 4 4 ARG HG2 H 1.48 0.001 2 17 4 4 ARG HG3 H 1.53 0.002 2 18 4 4 ARG HD2 H 3.07 0.005 2 19 4 4 ARG HD3 H 3.07 0.005 2 20 4 4 ARG HE H 7.06 0.011 1 21 5 5 VAL H H 8.20 0.017 1 22 5 5 VAL HA H 4.03 0.005 1 23 5 5 VAL HB H 1.97 0.022 1 24 5 5 VAL HG1 H 0.85 0.002 2 25 5 5 VAL HG2 H 0.85 0.002 2 26 6 6 GLY H H 8.46 0.018 1 27 6 6 GLY HA2 H 3.87 0.020 2 28 6 6 GLY HA3 H 3.87 0.020 2 29 7 7 THR H H 7.94 0.014 1 30 7 7 THR HA H 4.30 0.005 1 31 7 7 THR HB H 4.09 0.006 1 32 7 7 THR HG2 H 1.11 0.018 1 33 8 8 CYS H H 8.56 0.016 1 34 8 8 CYS HA H 4.98 0.005 1 35 8 8 CYS HB2 H 2.53 0.018 2 36 8 8 CYS HB3 H 2.80 0.006 2 37 9 9 PRO HA H 4.39 0.005 1 38 9 9 PRO HB2 H 2.15 0.006 2 39 9 9 PRO HB3 H 2.80 0.005 2 40 9 9 PRO HG2 H 1.31 0.001 2 41 9 9 PRO HG3 H 1.59 0.005 2 42 9 9 PRO HD2 H 3.65 0.005 2 43 9 9 PRO HD3 H 3.65 0.005 2 44 10 10 SER H H 8.36 0.020 1 45 10 10 SER HA H 4.21 0.021 1 46 10 10 SER HB2 H 3.81 0.020 2 47 10 10 SER HB3 H 3.81 0.020 2 48 11 11 GLY H H 8.88 0.021 1 49 11 11 GLY HA2 H 4.20 0.022 2 50 11 11 GLY HA3 H 3.59 0.018 2 51 12 12 TYR H H 8.14 0.015 1 52 12 12 TYR HA H 5.09 0.008 1 53 12 12 TYR HB2 H 2.42 0.003 2 54 12 12 TYR HB3 H 3.21 0.017 2 55 12 12 TYR HD1 H 6.70 0.004 3 56 12 12 TYR HD2 H 6.70 0.004 3 57 12 12 TYR HE1 H 6.65 0.005 3 58 12 12 TYR HE2 H 6.65 0.005 3 59 13 13 VAL H H 9.61 0.014 1 60 13 13 VAL HA H 4.49 0.007 1 61 13 13 VAL HB H 1.98 0.004 1 62 13 13 VAL HG1 H 0.86 0.015 2 63 13 13 VAL HG2 H 0.86 0.015 2 64 14 14 ARG H H 8.59 0.021 1 65 14 14 ARG HA H 4.84 0.003 1 66 14 14 ARG HB2 H 1.68 0.020 2 67 14 14 ARG HB3 H 1.83 0.015 2 68 14 14 ARG HG2 H 1.40 0.003 2 69 14 14 ARG HG3 H 1.52 0.006 2 70 14 14 ARG HD2 H 3.01 0.017 2 71 14 14 ARG HD3 H 3.01 0.017 2 72 14 14 ARG HE H 7.04 0.020 1 73 15 15 ARG H H 8.90 0.013 1 74 15 15 ARG HA H 4.57 0.006 1 75 15 15 ARG HB2 H 1.78 0.019 2 76 15 15 ARG HB3 H 1.78 0.019 2 77 15 15 ARG HG2 H 1.59 0.005 2 78 15 15 ARG HG3 H 1.59 0.005 2 79 15 15 ARG HD2 H 2.79 0.004 2 80 15 15 ARG HD3 H 3.00 0.004 2 81 15 15 ARG HE H 6.84 0.001 1 82 16 16 GLY H H 9.00 0.023 1 83 16 16 GLY HA2 H 3.63 0.020 2 84 16 16 GLY HA3 H 4.15 0.023 2 85 17 17 THR H H 8.42 0.019 1 86 17 17 THR HA H 4.13 0.016 1 87 17 17 THR HB H 4.05 0.024 1 88 17 17 THR HG2 H 0.86 0.001 1 89 18 18 PHE H H 7.74 0.015 1 90 18 18 PHE HA H 4.79 0.006 1 91 18 18 PHE HB2 H 2.74 0.003 2 92 18 18 PHE HB3 H 2.84 0.014 2 93 18 18 PHE HD1 H 7.18 0.013 3 94 18 18 PHE HD2 H 7.18 0.013 3 95 18 18 PHE HE1 H 7.38 0.005 3 96 18 18 PHE HE2 H 7.38 0.005 3 97 18 18 PHE HZ H 7.24 0.004 1 98 19 19 CYS H H 8.38 0.003 1 99 19 19 CYS HA H 5.32 0.006 1 100 19 19 CYS HB2 H 2.60 0.004 2 101 19 19 CYS HB3 H 2.73 0.005 2 102 20 20 PHE H H 9.55 0.005 1 103 20 20 PHE HA H 5.07 0.008 1 104 20 20 PHE HB2 H 2.64 0.006 2 105 20 20 PHE HB3 H 3.14 0.009 2 106 20 20 PHE HD1 H 7.18 0.013 3 107 20 20 PHE HD2 H 7.18 0.013 3 108 20 20 PHE HE1 H 7.38 0.005 3 109 20 20 PHE HE2 H 7.38 0.005 3 110 20 20 PHE HZ H 7.24 0.004 1 111 21 21 PRO HA H 3.57 0.004 1 112 21 21 PRO HB2 H 2.03 0.006 2 113 21 21 PRO HB3 H 1.79 0.008 2 114 21 21 PRO HG2 H 1.69 0.003 2 115 21 21 PRO HG3 H 1.69 0.006 2 116 21 21 PRO HD2 H 3.83 0.006 2 117 21 21 PRO HD3 H 3.66 0.006 2 118 22 22 ASP H H 7.63 0.019 1 119 22 22 ASP HA H 4.33 0.007 1 120 22 22 ASP HB2 H 2.80 0.014 2 121 22 22 ASP HB3 H 2.97 0.018 2 122 23 23 ASP H H 8.01 0.013 1 123 23 23 ASP HA H 4.58 0.006 1 124 23 23 ASP HB2 H 2.60 0.016 2 125 23 23 ASP HB3 H 2.72 0.003 2 126 24 24 ASP H H 8.26 0.015 1 127 24 24 ASP HA H 4.38 0.007 1 128 24 24 ASP HB2 H 2.58 0.020 2 129 24 24 ASP HB3 H 2.58 0.020 2 130 25 25 TYR H H 8.17 0.019 1 131 25 25 TYR HA H 4.52 0.007 1 132 25 25 TYR HB2 H 2.70 0.023 2 133 25 25 TYR HB3 H 2.70 0.023 2 stop_ save_