data_20062 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 3D NMR models of MBP83-99 peptide in DMSO ; _BMRB_accession_number 20062 _BMRB_flat_file_name bmr20062.str _Entry_type new _Submission_date 2008-12-01 _Accession_date 2008-12-01 _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 Spyroulias Georgios . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-10-06 update author 'update entry title' 2010-04-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structural elucidation of myelin basic protein epitope 83-99 implicated in multiple sclerosis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19468823 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spyranti Zinovia . . 2 Tselios Theodore . . 3 Deraos George . . 4 Matsoukas John . . 5 Spyroulias Georgios A. . stop_ _Journal_abbreviation 'Amino Acids' _Journal_name_full 'Amino Acids' _Journal_volume 38 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 929 _Page_last 936 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Myelin Basic Protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Myelin Basic Protein' $Myelin_Basic_Protein 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_Myelin_Basic_Protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Myelin_Basic_Protein _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ENPVVHFFKNIVTPRTP loop_ _Residue_seq_code _Residue_label 1 GLU 2 ASN 3 PRO 4 VAL 5 VAL 6 HIS 7 PHE 8 PHE 9 LYS 10 ASN 11 ILE 12 VAL 13 THR 14 PRO 15 ARG 16 THR 17 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 15131 MBP 100.00 176 100.00 100.00 5.17e-03 BMRB 18520 "S72-S107 peptide of 18.5kDa murine MBP" 100.00 36 100.00 100.00 2.37e-02 BMRB 19186 S72-S107 100.00 36 100.00 100.00 2.37e-02 PDB 1BX2 "Crystal Structure Of Hla-Dr2 (Dra0101,Drb11501) Complexed With A Peptide From Human Myelin Basic Protein" 88.24 15 100.00 100.00 1.66e+00 PDB 1FV1 "Structural Basis For The Binding Of An Immunodominant Peptide From Myelin Basic Protein In Different Registers By Two Hla-Dr2 A" 94.12 20 100.00 100.00 4.32e-01 PDB 1YMM "TcrHLA-Dr2bMBP-Peptide Complex" 88.24 23 100.00 100.00 1.48e+00 PDB 2LUG "Solution Nmr Structure Of A S72-s107 Peptide Of 18.5kda Murine Myelin Basic Protein (mbp) In Association With Dodecylphosphocho" 100.00 36 100.00 100.00 2.37e-02 PDB 3PL6 "Structure Of Autoimmune Tcr Hy.1b11 In Complex With Hla-Dq1 And Mbp 85-99" 88.24 268 100.00 100.00 1.66e+00 DBJ BAB23830 "unnamed protein product [Mus musculus]" 100.00 128 100.00 100.00 1.28e-02 DBJ BAC37705 "unnamed protein product [Mus musculus]" 100.00 154 100.00 100.00 3.63e-02 DBJ BAE28256 "unnamed protein product [Mus musculus]" 100.00 128 100.00 100.00 1.28e-02 DBJ BAE87162 "unnamed protein product [Macaca fascicularis]" 100.00 160 100.00 100.00 4.19e-03 DBJ BAE87443 "unnamed protein product [Macaca fascicularis]" 100.00 140 100.00 100.00 6.37e-02 EMBL CAA10804 "myelin basic protein [Rattus norvegicus]" 100.00 128 100.00 100.00 1.41e-02 EMBL CAA10805 "myelin basic protein [Rattus norvegicus]" 100.00 154 100.00 100.00 4.12e-02 EMBL CAA10806 "myelin basic protein [Rattus norvegicus]" 100.00 169 100.00 100.00 2.62e-03 EMBL CAA10807 "myelin basic protein [Rattus norvegicus]" 100.00 195 100.00 100.00 9.58e-03 EMBL CAA35179 "myelin basic protein [Homo sapiens]" 100.00 197 100.00 100.00 1.62e-02 GB AAA37720 "alternate [Mus musculus]" 100.00 250 100.00 100.00 1.97e-02 GB AAA39496 "18.5 kd myelin basic protein, partial [Mus musculus]" 100.00 169 100.00 100.00 2.41e-03 GB AAA39497 "14 kd myelin basic protein, partial [Mus musculus]" 100.00 128 100.00 100.00 1.28e-02 GB AAA39499 "14 kd myelin basic protein [Mus musculus]" 100.00 128 100.00 100.00 1.28e-02 GB AAA39500 "17 kd myelin basic protein [Mus musculus]" 100.00 154 100.00 100.00 3.63e-02 PRF 0411226A "fibroblast growth factor G 44-166" 100.00 123 100.00 100.00 2.50e-03 PRF 1003243A "protein 21.5K,myelin basic" 100.00 199 100.00 100.00 5.07e-03 PRF 1102236A "protein,myelin basic" 100.00 172 100.00 100.00 5.52e-03 REF NP_001001546 "myelin basic protein [Sus scrofa]" 100.00 173 100.00 100.00 5.15e-03 REF NP_001020252 "myelin basic protein isoform 1 [Homo sapiens]" 100.00 197 100.00 100.00 1.62e-02 REF NP_001020261 "myelin basic protein isoform 3 [Homo sapiens]" 100.00 171 100.00 100.00 3.52e-03 REF NP_001020263 "myelin basic protein isoform 4 [Homo sapiens]" 100.00 160 100.00 100.00 6.60e-03 REF NP_001020272 "Golli-MBP isoform 1 [Homo sapiens]" 100.00 304 100.00 100.00 9.15e-03 SP P02686 "RecName: Full=Myelin basic protein; Short=MBP; AltName: Full=Myelin A1 protein; AltName: Full=Myelin membrane encephalitogenic " 100.00 304 100.00 100.00 9.15e-03 SP P02687 "RecName: Full=Myelin basic protein; Short=MBP; AltName: Full=20 kDa microtubule-stabilizing protein; AltName: Full=Myelin A1 pr" 100.00 169 100.00 100.00 2.41e-03 SP P02688 "RecName: Full=Myelin basic protein; Short=MBP" 100.00 195 100.00 100.00 9.10e-03 SP P04370 "RecName: Full=Myelin basic protein; Short=MBP; AltName: Full=Myelin A1 protein" 100.00 250 100.00 100.00 1.97e-02 SP P06906 "RecName: Full=Myelin basic protein; Short=MBP" 100.00 171 100.00 100.00 3.24e-03 TPG DAA16031 "TPA: myelin basic protein [Bos taurus]" 100.00 329 100.00 100.00 2.66e-02 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Myelin_Basic_Protein . . . . . . ; The aminoacid sequence is derived from T cell receptor altered peptide ligands of Myelin Basic Protein. (synthetic peptide). ; 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 $Myelin_Basic_Protein 'recombinant technology' . . . . . 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 $Myelin_Basic_Protein 2.0-3.0 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DPX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 temperature 298 . K pH . . pH 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 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_ _Software_label $xwinnmr stop_ 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 'Myelin Basic Protein' _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 8.131 0.001 1 2 1 1 GLU HA H 3.793 0.001 1 3 1 1 GLU HB2 H 2.325 0.001 1 4 1 1 GLU HB3 H 2.325 0.001 1 5 1 1 GLU HG2 H 1.903 0.001 1 6 1 1 GLU HG3 H 1.903 0.001 1 7 2 2 ASN H H 8.763 0.001 1 8 2 2 ASN HA H 4.847 0.001 1 9 2 2 ASN HB2 H 2.545 0.001 2 10 2 2 ASN HB3 H 2.406 0.001 2 11 2 2 ASN HD21 H 7.017 0.002 2 12 2 2 ASN HD22 H 7.503 0.001 2 13 3 3 PRO HA H 4.405 0.002 1 14 3 3 PRO HB2 H 1.998 0.002 2 15 3 3 PRO HB3 H 1.872 0.001 2 16 3 3 PRO HD2 H 3.657 0.001 2 17 3 3 PRO HD3 H 3.627 0.001 2 18 3 3 PRO HG2 H 1.817 0.002 1 19 3 3 PRO HG3 H 1.817 0.002 1 20 4 4 VAL H H 7.801 0.003 1 21 4 4 VAL HA H 4.053 0.001 1 22 4 4 VAL HB H 1.955 0.001 1 23 4 4 VAL HG1 H 0.780 0.001 1 24 4 4 VAL HG2 H 0.780 0.001 1 25 5 5 VAL H H 7.584 0.001 1 26 5 5 VAL HA H 4.060 0.001 1 27 5 5 VAL HB H 1.851 0.001 1 28 5 5 VAL HG1 H 0.731 0.001 1 29 5 5 VAL HG2 H 0.731 0.001 1 30 6 6 HIS H H 8.130 0.004 1 31 6 6 HIS HA H 4.566 0.001 1 32 6 6 HIS HB2 H 2.934 0.001 2 33 6 6 HIS HB3 H 2.822 0.002 2 34 6 6 HIS HD2 H 7.187 0.002 1 35 6 6 HIS HE1 H 8.904 0.001 1 36 7 7 PHE H H 7.922 0.001 1 37 7 7 PHE HA H 4.531 0.001 1 38 7 7 PHE HB2 H 2.979 0.001 2 39 7 7 PHE HB3 H 2.740 0.003 2 40 7 7 PHE HD1 H 7.168 0.001 3 41 7 7 PHE HE1 H 7.179 0.001 3 42 7 7 PHE HZ H 7.170 0.001 1 43 8 8 PHE H H 8.286 0.002 1 44 8 8 PHE HA H 4.570 0.001 1 45 8 8 PHE HB2 H 3.030 0.001 2 46 8 8 PHE HB3 H 2.818 0.003 2 47 8 8 PHE HD1 H 7.230 0.002 3 48 8 8 PHE HE1 H 7.250 0.001 3 49 8 8 PHE HZ H 7.241 0.001 1 50 9 9 LYS H H 8.160 0.001 1 51 9 9 LYS HA H 4.320 0.002 1 52 9 9 LYS HB2 H 1.648 0.001 2 53 9 9 LYS HB3 H 1.526 0.005 2 54 9 9 LYS HD2 H 1.501 0.002 4 55 9 9 LYS HD3 H 1.501 0.002 4 56 9 9 LYS HE2 H 2.743 0.001 1 57 9 9 LYS HE3 H 2.743 0.001 1 58 9 9 LYS HG2 H 1.300 0.002 4 59 9 9 LYS HG3 H 1.300 0.002 4 60 9 9 LYS HZ H 7.737 0.001 1 61 10 10 ASN H H 8.264 0.001 1 62 10 10 ASN HA H 4.606 0.001 1 63 10 10 ASN HB2 H 2.538 0.003 2 64 10 10 ASN HB3 H 2.406 0.002 2 65 10 10 ASN HD21 H 6.957 0.001 2 66 10 10 ASN HD22 H 7.402 0.004 2 67 11 11 ILE H H 7.735 0.001 1 68 11 11 ILE HA H 4.227 0.001 1 69 11 11 ILE HB H 1.735 0.003 1 70 11 11 ILE HD1 H 0.771 0.001 1 71 11 11 ILE HG12 H 1.379 0.004 2 72 11 11 ILE HG13 H 1.048 0.002 2 73 11 11 ILE HG2 H 0.806 0.003 1 74 12 12 VAL H H 7.807 0.004 1 75 12 12 VAL HA H 4.217 0.001 1 76 12 12 VAL HB H 1.940 0.006 1 77 12 12 VAL HG1 H 0.802 0.003 1 78 12 12 VAL HG2 H 0.802 0.003 1 79 13 13 THR H H 7.951 0.002 1 80 13 13 THR HA H 4.376 0.001 1 81 13 13 THR HB H 3.850 0.002 1 82 13 13 THR HG2 H 1.111 0.001 1 83 14 14 PRO HA H 4.331 0.001 1 84 14 14 PRO HB2 H 2.027 0.002 2 85 14 14 PRO HB3 H 1.893 0.001 2 86 14 14 PRO HD2 H 3.783 0.001 2 87 14 14 PRO HD3 H 3.611 0.001 2 88 14 14 PRO HG2 H 1.805 0.001 1 89 14 14 PRO HG3 H 1.805 0.001 1 90 15 15 ARG H H 8.013 0.001 1 91 15 15 ARG HA H 4.287 0.001 1 92 15 15 ARG HB2 H 1.676 0.000 2 93 15 15 ARG HB3 H 1.494 0.001 2 94 15 15 ARG HD2 H 3.070 0.001 1 95 15 15 ARG HD3 H 3.070 0.001 1 96 15 15 ARG HE H 7.493 0.001 1 97 15 15 ARG HG2 H 1.457 0.001 1 98 15 15 ARG HG3 H 1.457 0.001 1 99 16 16 THR H H 7.888 0.001 1 100 16 16 THR HA H 4.310 0.001 1 101 16 16 THR HB H 3.785 0.001 1 102 16 16 THR HG2 H 1.121 0.005 1 103 17 17 PRO HA H 4.188 0.001 1 104 17 17 PRO HB2 H 2.133 0.001 2 105 17 17 PRO HB3 H 1.917 0.001 2 106 17 17 PRO HD2 H 3.784 0.001 2 107 17 17 PRO HD3 H 3.628 0.007 2 108 17 17 PRO HG2 H 1.841 0.001 1 109 17 17 PRO HG3 H 1.841 0.001 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 54 '55,58,59' stop_ save_ save_constraint_statistics _Saveframe_category constraint_statistics _Text_data_format . _Text_data . _NOE_interproton_distance_evaluation . _NOE_pseudoatom_corrections . _Details . save_