data_11515 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; goat alpha-lactalbumin at pH 2.0 ; _BMRB_accession_number 11515 _BMRB_flat_file_name bmr11515.str _Entry_type original _Submission_date 2012-10-30 _Accession_date 2012-11-02 _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 Nakamura Takashi . . 2 Aizawa Tomoyasu . . 3 Demura Makoto . . 4 Kawano Keiichi . . 5 Makabe Koki . . 6 Kuwajima Kunihiro . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 40 "15N chemical shifts" 40 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-13 original BMRB . stop_ _Original_release_date 2012-11-02 save_ ############################# # Citation for this entry # ############################# save_citation1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular mechanisms of the cytotoxicity of human alpha-lactalbumin made lethal to tumor cells (HAMLET) and other protein-oleic acid complexes ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23580643 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nakamura Takashi . . 2 Aizawa Tomoyasu . . 3 Kariya Ryusho . . 4 Okada Seiji . . 5 Demura Makoto . . 6 Kawano Keiichi . . 7 Makabe Koki . . 8 Kuwajima Kunihiro . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 288 _Journal_issue 20 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14408 _Page_last 14416 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'goat alpha-lactalbumin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'goat alpha-lactalbumin' $goat_alpha-lactalbumin stop_ _System_molecular_weight . _System_physical_state 'molten globule' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_goat_alpha-lactalbumin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common goat_alpha-lactalbumin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; EQLTKCEVFQKLKDLKDYGG VSLPEWVCTAFHTSGYDTQA IVQNNDSTEYGLFQINNKIW CKDDQNPHSRNICNISCDKF LDDDLTDDIVCAKKILDKVG INYWLAHKALCSEKLDQWLC EKL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLU 2 2 GLN 3 3 LEU 4 4 THR 5 5 LYS 6 6 CYS 7 7 GLU 8 8 VAL 9 9 PHE 10 10 GLN 11 11 LYS 12 12 LEU 13 13 LYS 14 14 ASP 15 15 LEU 16 16 LYS 17 17 ASP 18 18 TYR 19 19 GLY 20 20 GLY 21 21 VAL 22 22 SER 23 23 LEU 24 24 PRO 25 25 GLU 26 26 TRP 27 27 VAL 28 28 CYS 29 29 THR 30 30 ALA 31 31 PHE 32 32 HIS 33 33 THR 34 34 SER 35 35 GLY 36 36 TYR 37 37 ASP 38 38 THR 39 39 GLN 40 40 ALA 41 41 ILE 42 42 VAL 43 43 GLN 44 44 ASN 45 45 ASN 46 46 ASP 47 47 SER 48 48 THR 49 49 GLU 50 50 TYR 51 51 GLY 52 52 LEU 53 53 PHE 54 54 GLN 55 55 ILE 56 56 ASN 57 57 ASN 58 58 LYS 59 59 ILE 60 60 TRP 61 61 CYS 62 62 LYS 63 63 ASP 64 64 ASP 65 65 GLN 66 66 ASN 67 67 PRO 68 68 HIS 69 69 SER 70 70 ARG 71 71 ASN 72 72 ILE 73 73 CYS 74 74 ASN 75 75 ILE 76 76 SER 77 77 CYS 78 78 ASP 79 79 LYS 80 80 PHE 81 81 LEU 82 82 ASP 83 83 ASP 84 84 ASP 85 85 LEU 86 86 THR 87 87 ASP 88 88 ASP 89 89 ILE 90 90 VAL 91 91 CYS 92 92 ALA 93 93 LYS 94 94 LYS 95 95 ILE 96 96 LEU 97 97 ASP 98 98 LYS 99 99 VAL 100 100 GLY 101 101 ILE 102 102 ASN 103 103 TYR 104 104 TRP 105 105 LEU 106 106 ALA 107 107 HIS 108 108 LYS 109 109 ALA 110 110 LEU 111 111 CYS 112 112 SER 113 113 GLU 114 114 LYS 115 115 LEU 116 116 ASP 117 117 GLN 118 118 TRP 119 119 LEU 120 120 CYS 121 121 GLU 122 122 LYS 123 123 LEU 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 $goat_alpha-lactalbumin Capra 9922 Eukaryota Metazoa . . 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 $goat_alpha-lactalbumin 'recombinant technology' 'E. coli' Escherichia coli . pSCREEN-LA 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 $goat_alpha-lactalbumin 300 uM '[U-95% 13C; U-95% 15N]' D2O 10 % . H2O 90 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer JEOL _Model ECA _Field_strength 920 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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 2.0 . pH pressure 1 . atm temperature 323.15 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 internal 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 '3D CBCA(CO)NH' '3D HNCACB' 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 'goat alpha-lactalbumin' _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 8.626 . 1 2 1 1 GLU N N 123.521 . 1 3 2 2 GLN H H 8.412 . 1 4 2 2 GLN N N 122.396 . 1 5 3 3 LEU H H 8.195 . 1 6 3 3 LEU N N 123.698 . 1 7 4 4 THR H H 7.999 . 1 8 4 4 THR N N 114.366 . 1 9 15 15 LEU H H 8.150 . 1 10 15 15 LEU N N 122.813 . 1 11 16 16 LYS H H 8.091 . 1 12 16 16 LYS N N 121.168 . 1 13 17 17 ASP H H 8.201 . 1 14 17 17 ASP N N 119.318 . 1 15 18 18 TYR H H 7.735 . 1 16 18 18 TYR N N 118.598 . 1 17 19 19 GLY H H 8.166 . 1 18 19 19 GLY N N 109.995 . 1 19 20 20 GLY H H 7.824 . 1 20 20 20 GLY N N 107.657 . 1 21 21 21 VAL H H 7.651 . 1 22 21 21 VAL N N 118.016 . 1 23 31 31 PHE H H 8.183 . 1 24 31 31 PHE N N 121.991 . 1 25 34 34 SER H H 8.105 . 1 26 34 34 SER N N 117.536 . 1 27 35 35 GLY H H 8.047 . 1 28 35 35 GLY N N 109.269 . 1 29 36 36 TYR H H 7.721 . 1 30 36 36 TYR N N 120.928 . 1 31 37 37 ASP H H 8.178 . 1 32 37 37 ASP N N 120.089 . 1 33 38 38 THR H H 7.897 . 1 34 38 38 THR N N 113.921 . 1 35 39 39 GLN H H 7.843 . 1 36 39 39 GLN N N 122.196 . 1 37 40 40 ALA H H 7.792 . 1 38 40 40 ALA N N 124.372 . 1 39 41 41 ILE H H 7.739 . 1 40 41 41 ILE N N 121.271 . 1 41 42 42 VAL H H 7.916 . 1 42 42 42 VAL N N 123.464 . 1 43 43 43 GLN H H 8.265 . 1 44 43 43 GLN N N 122.333 . 1 45 45 45 ASN H H 8.270 . 1 46 45 45 ASN N N 119.078 . 1 47 46 46 ASP H H 8.276 . 1 48 46 46 ASP N N 118.872 . 1 49 47 47 SER H H 8.116 . 1 50 47 47 SER N N 115.583 . 1 51 48 48 THR H H 7.965 . 1 52 48 48 THR N N 115.000 . 1 53 50 50 TYR H H 7.735 . 1 54 50 50 TYR N N 118.598 . 1 55 51 51 GLY H H 8.034 . 1 56 51 51 GLY N N 108.678 . 1 57 53 53 PHE H H 8.029 . 1 58 53 53 PHE N N 119.592 . 1 59 54 54 GLN H H 7.991 . 1 60 54 54 GLN N N 120.209 . 1 61 64 64 ASP H H 8.241 . 1 62 64 64 ASP N N 118.684 . 1 63 65 65 GLN H H 7.850 . 1 64 65 65 GLN N N 119.626 . 1 65 68 68 HIS H H 8.338 . 1 66 68 68 HIS N N 115.826 . 1 67 69 69 SER H H 7.772 . 1 68 69 69 SER N N 115.035 . 1 69 70 70 ARG H H 8.133 . 1 70 70 70 ARG N N 117.211 . 1 71 76 76 SER H H 8.050 . 1 72 76 76 SER N N 117.879 . 1 73 83 83 ASP H H 7.920 . 1 74 83 83 ASP N N 117.330 . 1 75 84 84 ASP H H 7.920 . 1 76 84 84 ASP N N 117.330 . 1 77 100 100 GLY H H 8.004 . 1 78 100 100 GLY N N 109.672 . 1 79 123 123 LEU H H 7.892 . 1 80 123 123 LEU N N 124.561 . 1 stop_ save_