data_19846 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of alpha-amylase inhibitor peptide aS4 from Allatide scholaris ; _BMRB_accession_number 19846 _BMRB_flat_file_name bmr19846.str _Entry_type original _Submission_date 2014-03-10 _Accession_date 2014-03-10 _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 Wang Shujing . . 2 Nguy0107 'Quoc Thuc Phuong' . . 3 Tam 'James P.' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 167 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-11-12 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19847 'alpha amylase inhibitor peptide aS1' stop_ _Original_release_date 2014-11-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'solution structure of alpha-amylase inhibitor peptide aS4 from Allatide scholaris' _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 Wang Shujing . . 2 NGUYEN 'Quoc Thuc Phuong' . . 3 Tam 'James P.' . . stop_ _Journal_abbreviation 'not known' _Journal_volume . _Journal_issue . _Journal_CSD . _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 'alpha-amylase inhibitor peptide aS4 from Allatide scholaris' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'alpha-amylase inhibitor peptide aS4' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3325.839 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; CVPQYGVCDGIINQCCDPYY CSPPIYGHCI ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 VAL 3 PRO 4 GLN 5 TYR 6 GLY 7 VAL 8 CYS 9 ASP 10 GLY 11 ILE 12 ILE 13 ASN 14 GLN 15 CYS 16 CYS 17 ASP 18 PRO 19 TYR 20 TYR 21 CYS 22 SER 23 PRO 24 PRO 25 ILE 26 TYR 27 GLY 28 HIS 29 CYS 30 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-21 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 PDB 2MM5 "Solution Structure Of Alpha-amylase Inhibitor Peptide As4 From Allatide Scholaris" 100.00 30 100.00 100.00 3.01e-11 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Milky Pine' 52822 Eukaryota Metazoa Allatide scholaris 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 'purified from the natural source' . . . . . 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 $entity 1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '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 stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _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_NMRspy _Saveframe_category software _Name NMRspy _Version . loop_ _Vendor _Address _Electronic_address 'Zheng Yu, Xu Yingqi and Yang Daiwen' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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 . M pH 3.2 . pH pressure 1 . atm temperature 298 . 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-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 'alpha-amylase inhibitor peptide aS4' _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 CYS HA H 4.657112 0.01 . 2 1 1 CYS HB2 H 3.212137 0.01 . 3 1 1 CYS HB3 H 3.212137 0.01 . 4 2 2 VAL H H 9.113529 0.01 . 5 2 2 VAL HA H 4.33449 0.01 . 6 2 2 VAL HB H 1.822172 0.01 . 7 2 2 VAL HG1 H 1.007557 0.01 . 8 2 2 VAL HG2 H 0.867801 0.01 . 9 3 3 PRO HA H 4.418785 0.01 . 10 3 3 PRO HB2 H 2.238741 0.01 . 11 3 3 PRO HB3 H 1.779947 0.01 . 12 3 3 PRO HG2 H 1.987439 0.01 . 13 3 3 PRO HG3 H 1.987439 0.01 . 14 3 3 PRO HD2 H 3.882062 0.01 . 15 3 3 PRO HD3 H 3.758874 0.01 . 16 4 4 GLN H H 7.6765 0.01 . 17 4 4 GLN HA H 2.659299 0.01 . 18 4 4 GLN HB2 H 0.62764 0.01 . 19 4 4 GLN HB3 H 0.383163 0.01 . 20 4 4 GLN HG2 H 1.131437 0.01 . 21 4 4 GLN HG3 H 0.445102 0.01 . 22 4 4 GLN HE21 H 6.654837 0.01 . 23 4 4 GLN HE22 H 6.517014 0.01 . 24 5 5 TYR H H 9.486537 0.01 . 25 5 5 TYR HA H 3.965873 0.01 . 26 5 5 TYR HB2 H 3.322434 0.01 . 27 5 5 TYR HB3 H 3.197035 0.01 . 28 5 5 TYR HD1 H 6.928587 0.01 . 29 5 5 TYR HD2 H 6.928587 0.01 . 30 5 5 TYR HE1 H 6.660374 0.01 . 31 5 5 TYR HE2 H 6.660374 0.01 . 32 6 6 GLY H H 8.519877 0.01 . 33 6 6 GLY HA2 H 3.43192 0.01 . 34 6 6 GLY HA3 H 4.205266 0.01 . 35 7 7 VAL H H 8.178022 0.01 . 36 7 7 VAL HA H 3.916605 0.01 . 37 7 7 VAL HB H 1.785654 0.01 . 38 7 7 VAL HG1 H 0.893126 0.01 . 39 7 7 VAL HG2 H 0.742584 0.01 . 40 8 8 CYS H H 8.016 0.01 . 41 8 8 CYS HA H 4.954011 0.01 . 42 8 8 CYS HB2 H 3.220868 0.01 . 43 8 8 CYS HB3 H 2.690314 0.01 . 44 9 9 ASP H H 8.509129 0.01 . 45 9 9 ASP HA H 4.779082 0.01 . 46 9 9 ASP HB2 H 2.876094 0.01 . 47 9 9 ASP HB3 H 2.827078 0.01 . 48 10 10 GLY H H 8.159513 0.01 . 49 10 10 GLY HA2 H 3.909127 0.01 . 50 10 10 GLY HA3 H 4.127834 0.01 . 51 11 11 ILE H H 8.263829 0.01 . 52 11 11 ILE HA H 4.158154 0.01 . 53 11 11 ILE HB H 1.844214 0.01 . 54 11 11 ILE HG12 H 1.380901 0.01 . 55 11 11 ILE HG13 H 1.175171 0.01 . 56 11 11 ILE HG2 H 0.89125 0.01 . 57 11 11 ILE HD1 H 0.830822 0.01 . 58 12 12 ILE H H 8.194918 0.01 . 59 12 12 ILE HA H 4.06811 0.01 . 60 12 12 ILE HB H 1.874873 0.01 . 61 12 12 ILE HG13 H 1.475515 0.01 . 62 12 12 ILE HG2 H 0.860297 0.01 . 63 12 12 ILE HD1 H 0.816519 0.01 . 64 13 13 ASN H H 8.524353 0.01 . 65 13 13 ASN HA H 4.806751 0.01 . 66 13 13 ASN HB2 H 2.736983 0.01 . 67 13 13 ASN HB3 H 2.663806 0.01 . 68 13 13 ASN HD21 H 7.665288 0.01 . 69 13 13 ASN HD22 H 6.921633 0.01 . 70 14 14 GLN H H 8.524303 0.01 . 71 14 14 GLN HA H 4.477997 0.01 . 72 14 14 GLN HB2 H 2.110552 0.01 . 73 14 14 GLN HB3 H 1.877043 0.01 . 74 14 14 GLN HG2 H 2.253632 0.01 . 75 14 14 GLN HG3 H 2.287399 0.01 . 76 14 14 GLN HE21 H 7.445108 0.01 . 77 14 14 GLN HE22 H 6.774846 0.01 . 78 15 15 CYS H H 8.73271 0.01 . 79 15 15 CYS HA H 4.857397 0.01 . 80 15 15 CYS HB2 H 2.599489 0.01 . 81 15 15 CYS HB3 H 2.74484 0.01 . 82 16 16 CYS H H 9.798045 0.01 . 83 16 16 CYS HA H 4.562463 0.01 . 84 16 16 CYS HB2 H 2.565034 0.01 . 85 16 16 CYS HB3 H 3.331243 0.01 . 86 17 17 ASP H H 8.784776 0.01 . 87 17 17 ASP HA H 4.655271 0.01 . 88 17 17 ASP HB2 H 2.656485 0.01 . 89 17 17 ASP HB3 H 2.656485 0.01 . 90 18 18 PRO HA H 4.650751 0.01 . 91 18 18 PRO HB2 H 2.22679 0.01 . 92 18 18 PRO HB3 H 0.708879 0.01 . 93 18 18 PRO HG2 H 1.632659 0.01 . 94 18 18 PRO HG3 H 1.726282 0.01 . 95 18 18 PRO HD2 H 3.089062 0.01 . 96 18 18 PRO HD3 H 3.089062 0.01 . 97 19 19 TYR H H 8.511658 0.01 . 98 19 19 TYR HA H 4.608373 0.01 . 99 19 19 TYR HB2 H 2.91019 0.01 . 100 19 19 TYR HB3 H 2.73531 0.01 . 101 19 19 TYR HD1 H 6.898873 0.01 . 102 19 19 TYR HD2 H 6.898873 0.01 . 103 19 19 TYR HE1 H 6.663189 0.01 . 104 19 19 TYR HE2 H 6.663189 0.01 . 105 20 20 TYR H H 8.477519 0.01 . 106 20 20 TYR HA H 4.857401 0.01 . 107 20 20 TYR HB2 H 2.884591 0.01 . 108 20 20 TYR HB3 H 2.939967 0.01 . 109 20 20 TYR HD1 H 6.940599 0.01 . 110 20 20 TYR HD2 H 6.940599 0.01 . 111 20 20 TYR HE1 H 6.765463 0.01 . 112 20 20 TYR HE2 H 6.765463 0.01 . 113 21 21 CYS H H 8.526831 0.01 . 114 21 21 CYS HA H 4.404837 0.01 . 115 21 21 CYS HB2 H 2.885843 0.01 . 116 21 21 CYS HB3 H 2.980968 0.01 . 117 22 22 SER H H 8.559075 0.01 . 118 22 22 SER HA H 4.657147 0.01 . 119 22 22 SER HB2 H 3.567176 0.01 . 120 22 22 SER HB3 H 3.728837 0.01 . 121 23 23 PRO HA H 5.081907 0.01 . 122 23 23 PRO HB2 H 2.623086 0.01 . 123 23 23 PRO HB3 H 2.004685 0.01 . 124 23 23 PRO HG2 H 2.111516 0.01 . 125 23 23 PRO HG3 H 2.199321 0.01 . 126 23 23 PRO HD2 H 4.000854 0.01 . 127 23 23 PRO HD3 H 3.7125 0.01 . 128 24 24 PRO HA H 3.959776 0.01 . 129 24 24 PRO HB2 H 2.335769 0.01 . 130 24 24 PRO HB3 H 1.842225 0.01 . 131 24 24 PRO HG2 H 2.058888 0.01 . 132 24 24 PRO HG3 H 2.103235 0.01 . 133 24 24 PRO HD2 H 3.850837 0.01 . 134 24 24 PRO HD3 H 3.850837 0.01 . 135 25 25 ILE H H 7.609485 0.01 . 136 25 25 ILE HA H 3.73748 0.01 . 137 25 25 ILE HB H 1.979255 0.01 . 138 25 25 ILE HG12 H 1.100636 0.01 . 139 25 25 ILE HG13 H 1.413078 0.01 . 140 25 25 ILE HG2 H 0.816146 0.01 . 141 25 25 ILE HD1 H 0.744929 0.01 . 142 26 26 TYR H H 7.325619 0.01 . 143 26 26 TYR HA H 4.723273 0.01 . 144 26 26 TYR HB2 H 3.066554 0.01 . 145 26 26 TYR HB3 H 2.894726 0.01 . 146 26 26 TYR HD1 H 7.086009 0.01 . 147 26 26 TYR HD2 H 7.086009 0.01 . 148 26 26 TYR HE1 H 6.73919 0.01 . 149 26 26 TYR HE2 H 6.73919 0.01 . 150 27 27 GLY H H 8.048243 0.01 . 151 27 27 GLY HA2 H 4.239111 0.01 . 152 27 27 GLY HA3 H 4.015409 0.01 . 153 28 28 HIS H H 8.125075 0.01 . 154 28 28 HIS HA H 5.593697 0.01 . 155 28 28 HIS HB2 H 2.738527 0.01 . 156 28 28 HIS HB3 H 2.800315 0.01 . 157 28 28 HIS HE1 H 7.208027 0.01 . 158 29 29 CYS H H 8.373203 0.01 . 159 29 29 CYS HA H 4.777675 0.01 . 160 29 29 CYS HB2 H 2.41543 0.01 . 161 29 29 CYS HB3 H 2.84689 0.01 . 162 30 30 ILE H H 9.158403 0.01 . 163 30 30 ILE HA H 4.528501 0.01 . 164 30 30 ILE HB H 1.916027 0.01 . 165 30 30 ILE HG12 H 0.966478 0.01 . 166 30 30 ILE HG2 H 0.843649 0.01 . 167 30 30 ILE HD1 H 0.807303 0.01 . stop_ save_