data_18287 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and sidechain 1H chemical shifts for PAP248-286 (SEVI) in solution at pH 6 ; _BMRB_accession_number 18287 _BMRB_flat_file_name bmr18287.str _Entry_type original _Submission_date 2012-02-21 _Accession_date 2012-02-21 _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 Popovych Nataliya . . 2 Brender Jeffrey R. . 3 Soong Ronald . . 4 Vivekanandan Subramanian . . 5 Hartman Kevin . . 6 Basrur Venkatesha . . 7 MacDonald Peter M. . 8 Ramamoorthy Ayyalusamy . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 195 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-05-10 update BMRB 'update entry citation' 2012-03-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17193 'PAP248-286 in SDS' 17346 'PAP248-286 in 50% TFE' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Site specific interaction of the polyphenol EGCG with the SEVI amyloid precursor peptide PAP(248-286).' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22360607 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Popovych Nataliya . . 2 Brender Jeffrey R. . 3 Soong Ronald . . 4 Vivekanandan Subramanian . . 5 Hartman Kevin . . 6 Basrur Venkatesha . . 7 Macdonald Peter M. . 8 Ramamoorthy Ayyalusamy . . stop_ _Journal_abbreviation 'J. Phys. Chem. B' _Journal_name_full 'The journal of physical chemistry. B' _Journal_volume 116 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3650 _Page_last 3658 _Year 2012 _Details . loop_ _Keyword Amyloid EGCG 'Prostatic Acid Phosphatase' SEVI stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PAP248-286 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PAP248-286 $PAP248-286 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_PAP248-286 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PAP248-286 _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'normal function unknown, forms amyloid known to enhance HIV infection' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 39 _Mol_residue_sequence ; GIHKQKEKSRLQGGVLVNEI LNHMKRATQIPSYKKLIMY ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ILE 3 HIS 4 LYS 5 GLN 6 LYS 7 GLU 8 LYS 9 SER 10 ARG 11 LEU 12 GLN 13 GLY 14 GLY 15 VAL 16 LEU 17 VAL 18 ASN 19 GLU 20 ILE 21 LEU 22 ASN 23 HIS 24 MET 25 LYS 26 ARG 27 ALA 28 THR 29 GLN 30 ILE 31 PRO 32 SER 33 TYR 34 LYS 35 LYS 36 LEU 37 ILE 38 MET 39 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 17193 PAP248-286 100.00 39 100.00 100.00 2.43e-18 BMRB 17346 entity 100.00 39 100.00 100.00 2.43e-18 BMRB 17347 entity 100.00 39 100.00 100.00 2.43e-18 BMRB 17924 SEVI 100.00 39 100.00 100.00 2.43e-18 BMRB 17925 SEVI 100.00 39 100.00 100.00 2.43e-18 PDB 1CVI "Crystal Structure Of Human Prostatic Acid Phosphatase" 100.00 342 100.00 100.00 2.03e-17 PDB 1ND5 "Crystal Structures Of Human Prostatic Acid Phosphatase In Complex With A Phosphate Ion And Alpha-Benzylaminobenzylphosphonic Ac" 100.00 354 100.00 100.00 1.95e-17 PDB 1ND6 "Crystal Structures Of Human Prostatic Acid Phosphatase In Complex With A Phosphate Ion And Alpha-Benzylaminobenzylphosphonic Ac" 100.00 354 100.00 100.00 1.95e-17 PDB 2HPA "Structural Origins Of L(+)-Tartrate Inhibition Of Human Prostatic Acid Phosphatase" 100.00 342 100.00 100.00 2.03e-17 PDB 2L3H "Nmr Structure In A Membrane Environment Reveals Putative Amyloidogenic Regions Of The Sevi Precursor Peptide Pap248-286" 97.44 39 100.00 100.00 2.42e-17 PDB 2L77 "Solution Nmr Structure Of Pap248-286 In 50% Tfe" 97.44 39 100.00 100.00 2.42e-17 PDB 2L79 "Solution Nmr Structure Of Pap248-286 In 30% Tfe" 97.44 39 100.00 100.00 2.42e-17 DBJ BAD89417 "Acid phosphatase prostate nirs variant 1 [Homo sapiens]" 100.00 353 100.00 100.00 3.85e-18 DBJ BAG62248 "unnamed protein product [Homo sapiens]" 100.00 353 100.00 100.00 3.85e-18 EMBL CAA36422 "unnamed protein product [Homo sapiens]" 100.00 386 100.00 100.00 3.05e-18 EMBL CAA37673 "unnamed protein product [Homo sapiens]" 100.00 386 100.00 100.00 5.55e-18 GB AAA60021 "prostatic acid phosphatase [Homo sapiens]" 100.00 386 100.00 100.00 1.02e-17 GB AAA60022 "acid phosphatase [Homo sapiens]" 100.00 386 100.00 100.00 6.90e-18 GB AAA69694 "acid phosphatase [Homo sapiens]" 100.00 386 100.00 100.00 1.02e-17 GB AAB60640 "prostatic acid phosphatase [Homo sapiens]" 100.00 386 100.00 100.00 1.02e-17 GB AAH07460 "ACPP protein [Homo sapiens]" 100.00 418 100.00 100.00 1.43e-17 REF NP_001090 "prostatic acid phosphatase isoform PAP precursor [Homo sapiens]" 100.00 386 100.00 100.00 1.02e-17 REF NP_001127666 "prostatic acid phosphatase isoform TM-PAP precursor [Homo sapiens]" 100.00 418 100.00 100.00 1.48e-17 REF NP_001278966 "prostatic acid phosphatase isoform 3 [Homo sapiens]" 100.00 353 100.00 100.00 3.85e-18 REF XP_001115549 "PREDICTED: prostatic acid phosphatase [Macaca mulatta]" 100.00 418 97.44 100.00 1.49e-17 REF XP_001148736 "PREDICTED: prostatic acid phosphatase [Pan troglodytes]" 100.00 418 97.44 97.44 6.83e-17 SP P15309 "RecName: Full=Prostatic acid phosphatase; Short=PAP; AltName: Full=5'-nucleotidase; Short=5'-NT; AltName: Full=Ecto-5'-nucleoti" 100.00 386 100.00 100.00 1.02e-17 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PAP248-286 Humans 9606 Eukaryota Metazoa Homo sapiens 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 $PAP248-286 'chemical synthesis' . . . . . 'chemical synthesized' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50 mM sodium phosphate pH 6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PAP248-286 0.3 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'referenced to tetramethylsilane' 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 internal direct . . . 1 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' 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 PAP248-286 _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 2 2 ILE H H 7.956 0.015 1 2 2 2 ILE HA H 4.341 0.015 1 3 2 2 ILE HB H 1.806 0.015 1 4 2 2 ILE HD1 H 0.919 0.015 1 5 3 3 HIS H H 8.075 0.015 1 6 3 3 HIS HB3 H 3.041 0.015 2 7 4 4 LYS H H 8.442 0.015 1 8 4 4 LYS HA H 4.316 0.015 1 9 4 4 LYS HB2 H 1.892 0.015 2 10 4 4 LYS HB3 H 1.830 0.015 2 11 4 4 LYS HG2 H 1.504 0.015 2 12 4 4 LYS HG3 H 1.504 0.015 2 13 4 4 LYS HD2 H 1.758 0.015 2 14 4 4 LYS HD3 H 1.758 0.015 2 15 5 5 GLN H H 8.479 0.015 1 16 5 5 GLN HA H 4.343 0.015 1 17 5 5 GLN HB2 H 2.108 0.015 2 18 5 5 GLN HB3 H 2.015 0.015 2 19 5 5 GLN HG2 H 2.344 0.015 2 20 5 5 GLN HG3 H 2.344 0.015 2 21 6 6 LYS H H 8.421 0.015 1 22 6 6 LYS HA H 4.353 0.015 1 23 6 6 LYS HB2 H 1.915 0.015 2 24 6 6 LYS HB3 H 1.832 0.015 2 25 6 6 LYS HG2 H 1.495 0.015 2 26 6 6 LYS HG3 H 1.495 0.015 2 27 6 6 LYS HD2 H 1.748 0.015 2 28 6 6 LYS HD3 H 1.748 0.015 2 29 7 7 GLU H H 8.309 0.015 1 30 7 7 GLU HG2 H 2.239 0.015 2 31 7 7 GLU HG3 H 2.239 0.015 2 32 8 8 LYS H H 8.399 0.015 1 33 8 8 LYS HA H 4.432 0.015 1 34 8 8 LYS HB2 H 1.940 0.015 2 35 8 8 LYS HB3 H 1.825 0.015 2 36 8 8 LYS HD2 H 1.691 0.015 2 37 8 8 LYS HD3 H 1.691 0.015 2 38 9 9 SER H H 8.259 0.015 1 39 9 9 SER HA H 4.400 0.015 1 40 9 9 SER HB2 H 3.911 0.015 2 41 9 9 SER HB3 H 3.873 0.015 2 42 10 10 ARG H H 7.993 0.015 1 43 10 10 ARG HA H 4.626 0.015 1 44 10 10 ARG HB2 H 1.832 0.015 2 45 10 10 ARG HB3 H 1.832 0.015 2 46 10 10 ARG HG2 H 1.703 0.015 2 47 10 10 ARG HG3 H 1.703 0.015 2 48 10 10 ARG HD2 H 3.094 0.015 2 49 10 10 ARG HD3 H 3.094 0.015 2 50 10 10 ARG HE H 7.169 0.015 1 51 11 11 LEU H H 8.208 0.015 1 52 11 11 LEU HA H 4.425 0.015 1 53 11 11 LEU HB2 H 1.696 0.015 2 54 11 11 LEU HB3 H 1.632 0.015 2 55 12 12 GLN H H 8.373 0.015 1 56 12 12 GLN HA H 4.425 0.015 1 57 12 12 GLN HB2 H 2.186 0.015 2 58 12 12 GLN HB3 H 2.061 0.015 2 59 12 12 GLN HG2 H 2.424 0.015 2 60 12 12 GLN HG3 H 2.424 0.015 2 61 13 13 GLY H H 8.450 0.015 1 62 13 13 GLY HA2 H 4.033 0.015 2 63 13 13 GLY HA3 H 4.033 0.015 2 64 14 14 GLY H H 8.273 0.015 1 65 14 14 GLY HA2 H 4.028 0.015 2 66 14 14 GLY HA3 H 4.028 0.015 2 67 15 15 VAL H H 7.927 0.015 1 68 15 15 VAL HA H 4.187 0.015 1 69 15 15 VAL HB H 2.132 0.015 1 70 15 15 VAL HG1 H 0.983 0.015 2 71 15 15 VAL HG2 H 0.983 0.015 2 72 16 16 LEU H H 8.326 0.015 1 73 16 16 LEU HA H 4.480 0.015 1 74 16 16 LEU HB2 H 1.700 0.015 2 75 16 16 LEU HB3 H 1.645 0.015 2 76 16 16 LEU HG H 1.467 0.015 1 77 17 17 VAL H H 8.101 0.015 1 78 17 17 VAL HA H 4.118 0.015 1 79 17 17 VAL HB H 2.130 0.015 1 80 17 17 VAL HG1 H 0.991 0.015 2 81 17 17 VAL HG2 H 0.991 0.015 2 82 18 18 ASN H H 8.410 0.015 1 83 18 18 ASN HA H 4.715 0.015 1 84 18 18 ASN HB2 H 2.883 0.015 2 85 18 18 ASN HB3 H 2.805 0.015 2 86 19 19 GLU H H 8.346 0.015 1 87 19 19 GLU HA H 4.312 0.015 1 88 19 19 GLU HB2 H 2.108 0.015 2 89 19 19 GLU HB3 H 2.034 0.015 2 90 19 19 GLU HG2 H 2.329 0.015 2 91 19 19 GLU HG3 H 2.271 0.015 2 92 20 20 ILE H H 8.046 0.015 1 93 20 20 ILE HA H 4.258 0.015 1 94 20 20 ILE HB H 1.948 0.015 1 95 20 20 ILE HG12 H 1.262 0.015 2 96 20 20 ILE HG2 H 1.554 0.015 1 97 21 21 LEU H H 8.076 0.015 1 98 21 21 LEU HA H 4.329 0.015 1 99 21 21 LEU HB2 H 1.700 0.015 2 100 21 21 LEU HB3 H 1.700 0.015 2 101 21 21 LEU HG H 1.584 0.015 1 102 21 21 LEU HD1 H 0.943 0.015 2 103 21 21 LEU HD2 H 0.943 0.015 2 104 22 22 ASN H H 8.211 0.015 1 105 22 22 ASN HB2 H 2.837 0.015 2 106 22 22 ASN HB3 H 2.837 0.015 2 107 23 23 HIS H H 8.573 0.015 1 108 23 23 HIS HA H 4.787 0.015 1 109 23 23 HIS HB2 H 3.261 0.015 2 110 23 23 HIS HB3 H 3.171 0.015 2 111 23 23 HIS HD2 H 7.231 0.015 1 112 23 23 HIS HE1 H 8.320 0.015 1 113 24 24 MET H H 8.164 0.015 1 114 24 24 MET HA H 4.460 0.015 1 115 24 24 MET HB3 H 2.099 0.015 2 116 24 24 MET HG2 H 2.637 0.015 2 117 24 24 MET HG3 H 2.553 0.015 2 118 24 24 MET HE H 2.156 0.015 1 119 25 25 LYS H H 8.204 0.015 1 120 25 25 LYS HB2 H 1.832 0.015 2 121 25 25 LYS HG2 H 1.464 0.015 2 122 25 25 LYS HG3 H 1.464 0.015 2 123 26 26 ARG H H 8.230 0.015 1 124 26 26 ARG HA H 4.379 0.015 1 125 26 26 ARG HB2 H 1.925 0.015 2 126 26 26 ARG HB3 H 1.821 0.015 2 127 26 26 ARG HG2 H 1.702 0.015 2 128 26 26 ARG HG3 H 1.702 0.015 2 129 27 27 ALA H H 7.986 0.015 1 130 27 27 ALA HA H 4.282 0.015 1 131 27 27 ALA HB H 1.366 0.015 1 132 28 28 THR H H 8.049 0.015 1 133 28 28 THR HA H 4.348 0.015 1 134 28 28 THR HB H 4.099 0.015 1 135 28 28 THR HG2 H 1.256 0.015 1 136 29 29 GLN H H 8.307 0.015 1 137 29 29 GLN HA H 4.442 0.015 1 138 29 29 GLN HB2 H 2.119 0.015 2 139 29 29 GLN HB3 H 2.024 0.015 2 140 29 29 GLN HG2 H 2.387 0.015 2 141 29 29 GLN HG3 H 2.387 0.015 2 142 30 30 ILE H H 8.187 0.015 1 143 30 30 ILE HA H 4.507 0.015 1 144 30 30 ILE HB H 1.915 0.015 1 145 30 30 ILE HG12 H 1.228 0.015 2 146 30 30 ILE HG13 H 1.001 0.015 2 147 30 30 ILE HG2 H 1.551 0.015 1 148 30 30 ILE HD1 H 0.909 0.015 1 149 31 31 PRO HB2 H 2.295 0.015 2 150 31 31 PRO HB3 H 2.050 0.015 2 151 31 31 PRO HG2 H 1.792 0.015 2 152 31 31 PRO HG3 H 1.792 0.015 2 153 31 31 PRO HD2 H 3.950 0.015 2 154 31 31 PRO HD3 H 3.730 0.015 2 155 32 32 SER H H 8.307 0.015 1 156 32 32 SER HA H 4.541 0.015 1 157 32 32 SER HB2 H 3.925 0.015 2 158 32 32 SER HB3 H 3.925 0.015 2 159 33 33 TYR H H 7.820 0.015 1 160 33 33 TYR HA H 4.448 0.015 1 161 33 33 TYR HB2 H 3.163 0.015 2 162 33 33 TYR HB3 H 2.909 0.015 2 163 34 34 LYS H H 8.203 0.015 1 164 34 34 LYS HA H 4.342 0.015 1 165 34 34 LYS HG2 H 1.527 0.015 2 166 34 34 LYS HG3 H 1.527 0.015 2 167 35 35 LYS H H 8.068 0.015 1 168 35 35 LYS HA H 4.310 0.015 1 169 35 35 LYS HB2 H 1.865 0.015 2 170 35 35 LYS HB3 H 1.778 0.015 2 171 35 35 LYS HG2 H 1.436 0.015 2 172 35 35 LYS HG3 H 1.436 0.015 2 173 36 36 LEU H H 8.156 0.015 1 174 36 36 LEU HA H 4.406 0.015 1 175 36 36 LEU HB2 H 1.637 0.015 2 176 36 36 LEU HB3 H 1.637 0.015 2 177 36 36 LEU HD1 H 0.910 0.015 2 178 36 36 LEU HD2 H 0.910 0.015 2 179 37 37 ILE H H 7.994 0.015 1 180 37 37 ILE HA H 4.174 0.015 1 181 37 37 ILE HB H 1.833 0.015 1 182 37 37 ILE HG12 H 1.182 0.015 2 183 37 37 ILE HG13 H 0.887 0.015 2 184 37 37 ILE HG2 H 1.476 0.015 1 185 37 37 ILE HD1 H 0.805 0.015 1 186 38 38 MET H H 8.206 0.015 1 187 38 38 MET HA H 4.523 0.015 1 188 38 38 MET HB2 H 2.071 0.015 2 189 38 38 MET HB3 H 1.928 0.015 2 190 38 38 MET HG2 H 2.571 0.015 2 191 38 38 MET HG3 H 2.487 0.015 2 192 39 39 TYR H H 7.643 0.015 1 193 39 39 TYR HA H 4.445 0.015 1 194 39 39 TYR HB2 H 3.153 0.015 2 195 39 39 TYR HB3 H 2.925 0.015 2 stop_ save_