data_18054 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NH chemical shift assignments for free AbpSH3 ; _BMRB_accession_number 18054 _BMRB_flat_file_name bmr18054.str _Entry_type original _Submission_date 2011-11-12 _Accession_date 2011-11-12 _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 Stollar Elliott J. . 2 Forman-Kay Julie D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 65 "15N chemical shifts" 65 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-01-04 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18055 AbpSH3-ArkA 18056 AbpSH3-ArkB 18057 AbpSH3-ArkA_H(-6)A 18058 AbpSH3-ArkA_SI 18059 AbpSH3-ArkA_K(-3)A 18060 AbpSH3-ArkA_K(-3)R 18061 AbpSH3-ArkA_K(-3)V 18062 AbpSH3-ArkA_K(3)A 18063 AbpSH3-ArkA_L(-7)A 18064 AbpSH3-ArkA_L(-7)V 18065 AbpSH3-ArkA12 18066 AbpSH3-ArkA_P(-4)A 18067 AbpSH3-ArkA_P(2)A 18068 AbpSH3-ArkA_P(2)V 18069 AbpSH3-ArkA_P(0)A 18070 AbpSH3-ArkA_P(-1)A 18071 AbpSH3-Prk17 18072 AbpSH3-ArkA15_H(-6)A_K(-8)A 18073 AbpSH3-PRR 18074 AbpSH3-Scp12 18075 AbpSH3-Scp17 18076 AbpSH3-Sjl17 18077 AbpSH3-Srv12 18078 AbpSH3-Srv17 stop_ _Original_release_date 2013-01-04 save_ ############################# # Citation for this entry # ############################# save_Cite_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Differential Dynamic Engagement within 24 SH3 Domain: Peptide Complexes Revealed by Co-Linear Chemical Shift Perturbation Analysis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23251481 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stollar Elliott J. . 2 Lin Hong . . 3 Davidson Alan R. . 4 Forman-Kay Julie D. . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 7 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e51282 _Page_last e51282 _Year 2012 _Details . loop_ _Keyword 'domain:peptide ensemble' 'local binding' 'Multi-state exchange' 'peptide flexibility' 'Protein dynamics' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name AbpSH3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AbpSH3 $AbpSH3 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_AbpSH3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AbpSH3 _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'modular interaction domain' stop_ _Details 'Abp1p SH3 domain from S.Cerevisiae' ############################## # Polymer residue sequence # ############################## _Residue_count 59 _Mol_residue_sequence ; APWATAEYDYDAAEDNELTF VENDKIINIEFVDDDWWLGE LEKDGSKGLFPSNYVSLGN ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 TRP 4 ALA 5 THR 6 ALA 7 GLU 8 TYR 9 ASP 10 TYR 11 ASP 12 ALA 13 ALA 14 GLU 15 ASP 16 ASN 17 GLU 18 LEU 19 THR 20 PHE 21 VAL 22 GLU 23 ASN 24 ASP 25 LYS 26 ILE 27 ILE 28 ASN 29 ILE 30 GLU 31 PHE 32 VAL 33 ASP 34 ASP 35 ASP 36 TRP 37 TRP 38 LEU 39 GLY 40 GLU 41 LEU 42 GLU 43 LYS 44 ASP 45 GLY 46 SER 47 LYS 48 GLY 49 LEU 50 PHE 51 PRO 52 SER 53 ASN 54 TYR 55 VAL 56 SER 57 LEU 58 GLY 59 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 BMRB 16843 Abp1p 100.00 62 100.00 100.00 5.72e-33 BMRB 18055 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18056 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18057 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18058 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18059 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18060 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18061 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18062 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18063 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18064 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18065 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18066 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18067 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18068 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18069 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18070 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18071 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18072 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18073 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18074 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18075 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18076 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18077 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 18078 AbpSH3 100.00 59 100.00 100.00 8.58e-33 BMRB 25354 Abp1p_SH3 100.00 62 100.00 100.00 5.72e-33 BMRB 26519 Abp1p 100.00 59 100.00 100.00 8.58e-33 PDB 1JO8 "Structural Analysis Of The Yeast Actin Binding Protein Abp1 Sh3 Domain" 98.31 58 100.00 100.00 3.51e-32 PDB 2K3B "Seeing The Invisible: Structures Of Excited Protein States By Relaxation Dispersion Nmr" 100.00 62 100.00 100.00 5.72e-33 PDB 2RPN "A Crucial Role For High Intrinsic Specificity In The Function Of Yeast Sh3 Domains" 100.00 59 100.00 100.00 8.58e-33 DBJ GAA21988 "K7_Abp1p [Saccharomyces cerevisiae Kyokai no. 7]" 98.31 592 100.00 100.00 6.83e-32 EMBL CAA36075 "unnamed protein product [Saccharomyces cerevisiae]" 98.31 592 100.00 100.00 7.41e-32 EMBL CAA42253 "actin-binding protein [Saccharomyces cerevisiae]" 98.31 592 100.00 100.00 7.80e-32 EMBL CAY78291 "Abp1p [Saccharomyces cerevisiae EC1118]" 98.31 592 100.00 100.00 6.63e-32 GB AHN96147 "ABP1 [synthetic construct]" 98.31 592 100.00 100.00 7.80e-32 GB AHV79349 "ABP1 [synthetic construct]" 98.31 592 100.00 100.00 7.80e-32 GB AHY79755 "Abp1p [Saccharomyces cerevisiae YJM993]" 98.31 592 100.00 100.00 6.83e-32 GB AJP37506 "Abp1p [Saccharomyces cerevisiae YJM1078]" 98.31 592 100.00 100.00 6.83e-32 GB AJQ31991 "Abp1p [Saccharomyces cerevisiae YJM1356]" 98.31 592 100.00 100.00 7.26e-32 PRF 1603360A "actin binding protein" 98.31 592 100.00 100.00 7.57e-32 REF NP_010012 "Abp1p [Saccharomyces cerevisiae S288c]" 98.31 592 100.00 100.00 7.80e-32 SP P15891 "RecName: Full=Actin-binding protein" 98.31 592 100.00 100.00 7.80e-32 TPG DAA07557 "TPA: Abp1p [Saccharomyces cerevisiae S288c]" 98.31 592 100.00 100.00 7.80e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $AbpSH3 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 _Details $AbpSH3 'recombinant technology' . Escherichia coli 'BL21* (DE3)' pET32 ; Expressed as a fusion with the follwoing compoentns (N to C) Thioredoxin His tag TEV cleavage site AbpSH3 ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_AbpSH3_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AbpSH3 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . Goddard . . 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $AbpSH3_sample 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' 0.189 . M pH 7 . pH pressure 1 . atm temperature 303 . 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 water H 1 protons ppm 4.77 internal direct . . . 1.0 urea N 15 nitrogen ppm 110 na 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $AbpSH3_sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name AbpSH3 _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 ALA H H 8.445 . 1 2 1 1 ALA N N 127.507 . 1 3 3 3 TRP H H 7.933 . 1 4 3 3 TRP HE1 H 10.213 . 1 5 3 3 TRP N N 116.775 . 1 6 3 3 TRP NE1 N 130.213 . 1 7 4 4 ALA H H 10.129 . 1 8 4 4 ALA N N 121.162 . 1 9 5 5 THR H H 8.236 . 1 10 5 5 THR N N 113.190 . 1 11 6 6 ALA H H 8.939 . 1 12 6 6 ALA N N 127.764 . 1 13 7 7 GLU H H 9.463 . 1 14 7 7 GLU N N 125.830 . 1 15 8 8 TYR H H 7.416 . 1 16 8 8 TYR N N 114.233 . 1 17 9 9 ASP H H 8.567 . 1 18 9 9 ASP N N 118.842 . 1 19 10 10 TYR H H 8.267 . 1 20 10 10 TYR N N 121.273 . 1 21 11 11 ASP H H 7.272 . 1 22 11 11 ASP N N 126.443 . 1 23 12 12 ALA H H 7.658 . 1 24 12 12 ALA N N 124.260 . 1 25 13 13 ALA H H 9.152 . 1 26 13 13 ALA N N 126.610 . 1 27 14 14 GLU H H 7.012 . 1 28 14 14 GLU N N 114.144 . 1 29 15 15 ASP H H 9.116 . 1 30 15 15 ASP N N 120.249 . 1 31 16 16 ASN H H 7.876 . 1 32 16 16 ASN HD21 H 6.491 . 2 33 16 16 ASN N N 114.593 . 1 34 16 16 ASN ND2 N 109.449 . 1 35 17 17 GLU H H 7.562 . 1 36 17 17 GLU N N 119.028 . 1 37 18 18 LEU H H 8.883 . 1 38 18 18 LEU N N 123.312 . 1 39 19 19 THR H H 7.365 . 1 40 19 19 THR N N 114.926 . 1 41 20 20 PHE H H 9.095 . 1 42 20 20 PHE N N 120.882 . 1 43 21 21 VAL H H 9.261 . 1 44 21 21 VAL N N 117.109 . 1 45 22 22 GLU H H 8.841 . 1 46 22 22 GLU N N 121.006 . 1 47 23 23 ASN H H 8.924 . 1 48 23 23 ASN HD21 H 7.012 . 2 49 23 23 ASN N N 117.791 . 1 50 23 23 ASN ND2 N 114.144 . 1 51 24 24 ASP H H 8.651 . 1 52 24 24 ASP N N 122.989 . 1 53 25 25 LYS H H 8.230 . 1 54 25 25 LYS N N 120.477 . 1 55 26 26 ILE H H 9.357 . 1 56 26 26 ILE N N 107.561 . 1 57 27 27 ILE H H 9.858 . 1 58 27 27 ILE N N 119.206 . 1 59 28 28 ASN H H 9.134 . 1 60 28 28 ASN HD21 H 7.119 . 2 61 28 28 ASN N N 116.035 . 1 62 28 28 ASN ND2 N 115.693 . 1 63 29 29 ILE H H 7.980 . 1 64 29 29 ILE N N 117.361 . 1 65 30 30 GLU H H 9.253 . 1 66 30 30 GLU N N 125.684 . 1 67 31 31 PHE H H 8.570 . 1 68 31 31 PHE N N 126.773 . 1 69 32 32 VAL H H 7.701 . 1 70 32 32 VAL N N 125.564 . 1 71 33 33 ASP H H 8.722 . 1 72 33 33 ASP N N 118.824 . 1 73 34 34 ASP H H 8.300 . 1 74 34 34 ASP N N 114.527 . 1 75 35 35 ASP H H 8.830 . 1 76 35 35 ASP N N 117.856 . 1 77 36 36 TRP H H 8.261 . 1 78 36 36 TRP HE1 H 10.015 . 1 79 36 36 TRP N N 123.632 . 1 80 36 36 TRP NE1 N 128.541 . 1 81 37 37 TRP H H 8.359 . 1 82 37 37 TRP HE1 H 9.724 . 1 83 37 37 TRP N N 121.970 . 1 84 37 37 TRP NE1 N 128.636 . 1 85 38 38 LEU H H 8.753 . 1 86 38 38 LEU N N 121.587 . 1 87 39 39 GLY H H 8.757 . 1 88 39 39 GLY N N 109.273 . 1 89 40 40 GLU H H 8.575 . 1 90 40 40 GLU N N 120.266 . 1 91 41 41 LEU H H 9.587 . 1 92 41 41 LEU N N 126.626 . 1 93 42 42 GLU H H 8.229 . 1 94 42 42 GLU N N 129.826 . 1 95 43 43 LYS H H 9.370 . 1 96 43 43 LYS N N 113.941 . 1 97 44 44 ASP H H 6.809 . 1 98 44 44 ASP N N 114.483 . 1 99 45 45 GLY H H 8.417 . 1 100 45 45 GLY N N 110.023 . 1 101 46 46 SER H H 8.704 . 1 102 46 46 SER N N 118.544 . 1 103 47 47 LYS H H 8.471 . 1 104 47 47 LYS N N 119.615 . 1 105 48 48 GLY H H 8.724 . 1 106 48 48 GLY N N 108.938 . 1 107 49 49 LEU H H 8.811 . 1 108 49 49 LEU N N 120.818 . 1 109 50 50 PHE H H 9.308 . 1 110 50 50 PHE N N 115.467 . 1 111 52 52 SER H H 7.665 . 1 112 52 52 SER N N 122.372 . 1 113 53 53 ASN H H 8.061 . 1 114 53 53 ASN HD21 H 6.555 . 2 115 53 53 ASN N N 115.681 . 1 116 53 53 ASN ND2 N 111.489 . 1 117 54 54 TYR H H 7.878 . 1 118 54 54 TYR N N 119.640 . 1 119 55 55 VAL H H 7.417 . 1 120 55 55 VAL N N 109.256 . 1 121 56 56 SER H H 8.586 . 1 122 56 56 SER N N 114.022 . 1 123 57 57 LEU H H 9.276 . 1 124 57 57 LEU N N 129.753 . 1 125 58 58 GLY H H 8.586 . 1 126 58 58 GLY N N 112.034 . 1 127 59 59 ASN H H 7.535 . 1 128 59 59 ASN HD21 H 6.740 . 2 129 59 59 ASN N N 123.760 . 1 130 59 59 ASN ND2 N 111.972 . 1 stop_ save_