data_17558 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the CHR of the Prion protein in DPC Micelles ; _BMRB_accession_number 17558 _BMRB_flat_file_name bmr17558.str _Entry_type original _Submission_date 2011-03-31 _Accession_date 2011-03-31 _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 Sauve Simon . . 2 Aubin Yves . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 105 "13C chemical shifts" 90 "15N chemical shifts" 25 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-08 update BMRB 'update entry citation' 2011-12-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Interactions between the Conserved Hydrophobic Region of the Prion Protein and Dodecylphosphocholine Micelles.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22128151 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sauve Simon . . 2 Buijs Daniel . . 3 Gingras Genevieve . . 4 Aubin Yves . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1915 _Page_last 1922 _Year 2012 _Details . loop_ _Keyword 'Conserved Hydrophobic Domain' 'Prion protein' PrP stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CHR/DPC micelle' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label peptide $PrP_Conserved_Hydrophobic_Domain micelle $DPV stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Each DPC micelle would contain 1 CHR peptide' save_ ######################## # Monomeric polymers # ######################## save_PrP_Conserved_Hydrophobic_Domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PrP_Conserved_Hydrophobic_Domain _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; KHMAGAAAAGAVVGGLGGYM LGSAMSR ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 HIS 3 MET 4 ALA 5 GLY 6 ALA 7 ALA 8 ALA 9 ALA 10 GLY 11 ALA 12 VAL 13 VAL 14 GLY 15 GLY 16 LEU 17 GLY 18 GLY 19 TYR 20 MET 21 LEU 22 GLY 23 SER 24 ALA 25 MET 26 SER 27 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 16743 "HuPrP(90-231 M129 Q212P)" 100.00 148 100.00 100.00 2.19e-07 BMRB 17034 shPrP 100.00 162 100.00 100.00 5.81e-07 BMRB 17714 HuPrP 100.00 147 100.00 100.00 4.56e-07 BMRB 17756 hPrP(121-230) 59.26 113 100.00 100.00 1.24e-01 BMRB 17757 hPrP(121-230) 59.26 113 100.00 100.00 1.24e-01 BMRB 17780 Hpp_E219K 100.00 142 100.00 100.00 2.87e-07 BMRB 18426 entity 100.00 142 100.00 100.00 2.38e-07 BMRB 18550 V210I 100.00 147 100.00 100.00 4.56e-07 BMRB 19268 MAJOR_PRION_PROTEIN 100.00 146 100.00 100.00 3.96e-07 BMRB 4307 "recombinant Syrian hamster prion protein" 100.00 142 100.00 100.00 5.49e-08 BMRB 4402 "human prion protein" 100.00 210 100.00 100.00 1.87e-03 BMRB 4434 "human prion protein" 100.00 143 100.00 100.00 5.54e-07 BMRB 4641 "PRION PROTEIN" 100.00 146 100.00 100.00 3.48e-07 PDB 1B10 "Solution Nmr Structure Of Recombinant Syrian Hamster Prion Protein Rprp(90-231) , 25 Structures" 100.00 142 100.00 100.00 5.49e-08 PDB 1FKC "Human Prion Protein (Mutant E200k) Fragment 90-231" 100.00 142 100.00 100.00 2.87e-07 PDB 1FO7 "Human Prion Protein Mutant E200k Fragment 90-231" 100.00 142 100.00 100.00 2.87e-07 PDB 1I4M "Crystal Structure Of The Human Prion Protein Reveals A Mechanism For Oligomerization" 66.67 108 100.00 100.00 4.52e-03 PDB 1QLX "Human Prion Protein" 100.00 210 100.00 100.00 1.87e-03 PDB 1QLZ "Human Prion Protein" 100.00 210 100.00 100.00 1.87e-03 PDB 1QM0 "Human Prion Protein Fragment 90-230" 100.00 143 100.00 100.00 5.54e-07 PDB 1QM1 "Human Prion Protein Fragment 90-230" 100.00 143 100.00 100.00 5.54e-07 PDB 1XYJ "Nmr Structure Of The Cat Prion Protein" 59.26 111 100.00 100.00 1.22e-01 PDB 1XYK "Nmr Structure Of The Canine Prion Protein" 59.26 111 100.00 100.00 1.22e-01 PDB 1XYQ "Nmr Structure Of The Pig Prion Protein" 59.26 111 100.00 100.00 1.22e-01 PDB 1XYU "Solution Structure Of The Sheep Prion Protein With Polymorphism H168" 59.26 111 100.00 100.00 1.22e-01 PDB 1XYW "Elk Prion Protein" 59.26 111 100.00 100.00 1.22e-01 PDB 1XYX "Mouse Prion Protein Fragment 121-231" 59.26 112 100.00 100.00 1.23e-01 PDB 1Y15 "Mouse Prion Protein With Mutation N174t" 59.26 112 100.00 100.00 1.23e-01 PDB 1Y16 "Mouse Prion Protein With Mutations S170n And N174t" 59.26 112 100.00 100.00 1.23e-01 PDB 2KUN "Three Dimensional Structure Of Huprp(90-231 M129 Q212p)" 100.00 148 100.00 100.00 2.19e-07 PDB 2LBG "Structure Of The Chr Of The Prion Protein In Dpc Micelles" 100.00 27 100.00 100.00 1.60e-06 PDB 2LEJ "Human Prion Protein Mutant Huprp(90-231, M129, V210i)" 100.00 147 100.00 100.00 4.56e-07 PDB 2LFT "Human Prion Protein With E219k Protective Polymorphism" 100.00 142 100.00 100.00 2.87e-07 PDB 2LSB "Solution-State Nmr Structure Of The Human Prion Protein" 100.00 142 100.00 100.00 2.38e-07 PDB 2LV1 "Solution-state Nmr Structure Of Prion Protein Mutant V210i At Neutral Ph" 100.00 147 100.00 100.00 4.56e-07 PDB 2M8T "Solution Nmr Structure Of The V209m Variant Of The Human Prion Protein (residues 90-231)" 100.00 146 100.00 100.00 3.96e-07 PDB 2W9E "Structure Of Icsm 18 (Anti-Prp Therapeutic Antibody) Fab Fragment Complexed With Human Prp Fragment 119-231" 66.67 113 100.00 100.00 4.60e-03 PDB 3HEQ "Human Prion Protein Variant D178n With M129" 100.00 142 100.00 100.00 2.85e-07 PDB 3HES "Human Prion Protein Variant F198s With M129" 100.00 142 100.00 100.00 3.68e-07 PDB 4DGI "Structure Of Pom1 Fab Fragment Complexed With Human Prpc Fragment 120- 230" 62.96 111 100.00 100.00 3.10e-02 PDB 4H88 "Structure Of Pom1 Fab Fragment Complexed With Mouse Prpc Fragment 120- 230" 59.26 111 100.00 100.00 1.22e-01 PDB 4HLS "Crystal Structure Of Mutant Rabbit Prp 121-230 (s170n)" 62.96 132 100.00 100.00 8.46e-02 PDB 4HMM "Crystal Structure Of Mutant Rabbit Prp 121-230 (s174n)" 62.96 132 100.00 100.00 8.46e-02 PDB 4HMR "Crystal Structure Of Mutant Rabbit Prp 121-230 (s170n/s174n)" 62.96 132 100.00 100.00 6.86e-02 PDB 4KML "Probing The N-terminal Beta-sheet Conversion In The Crystal Structure Of The Full-length Human Prion Protein Bound To A Nanobod" 100.00 241 100.00 100.00 2.82e-06 PDB 4N9O "Probing The N-terminal Beta-sheet Conversion In The Crystal Structure Of The Human Prion Protein Bound To A Nanobody" 100.00 142 100.00 100.00 2.38e-07 PDB 4YXK "Crystal Structure Of Elk Prion Protein Complexed With Pom1 Fab" 59.26 135 100.00 100.00 1.69e-01 PDB 4YXL "Crystal Structure Of Syrian Hamster Prion Protein Complexed With Pom1 Fab" 100.00 166 100.00 100.00 4.85e-07 DBJ BAD51981 "prion protein [Macaca fascicularis]" 100.00 253 100.00 100.00 2.82e-06 DBJ BAE91721 "unnamed protein product [Macaca fascicularis]" 100.00 253 100.00 100.00 2.82e-06 DBJ BAF62360 "prion protein, transcript variant 2 [Pan troglodytes verus]" 100.00 253 100.00 100.00 3.00e-06 DBJ BAG32276 "prion [Homo sapiens]" 100.00 253 100.00 100.00 3.46e-04 DBJ BAG32278 "alternatively spliced variant form of prion [Homo sapiens]" 100.00 230 100.00 100.00 8.40e-04 EMBL CAA58442 "prion protein [Homo sapiens]" 100.00 245 100.00 100.00 1.40e-04 EMBL CAH92912 "hypothetical protein [Pongo abelii]" 100.00 253 100.00 100.00 2.66e-04 GB AAA37014 "prion protein, partial [Cricetulus migratorius]" 100.00 254 100.00 100.00 1.16e-04 GB AAA37090 "scrapie prion, partial [Mesocricetus auratus]" 100.00 243 100.00 100.00 1.37e-04 GB AAA37091 "PrP 33-35-C protein precursor, partial [Mesocricetus auratus]" 100.00 254 100.00 100.00 1.33e-04 GB AAA37092 "prion protein [Mesocricetus auratus]" 100.00 240 100.00 100.00 1.34e-04 GB AAA37093 "PrP 27-30 protein, partial [Mesocricetus auratus]" 100.00 145 100.00 100.00 8.79e-08 PIR B34759 "prion protein - golden hamster" 100.00 254 100.00 100.00 1.16e-04 REF NP_000302 "major prion protein preproprotein [Homo sapiens]" 100.00 253 100.00 100.00 3.46e-04 REF NP_001009093 "major prion protein preproprotein [Pan troglodytes]" 100.00 253 100.00 100.00 3.00e-06 REF NP_001040617 "major prion protein precursor [Macaca mulatta]" 100.00 253 100.00 100.00 2.82e-06 REF NP_001073590 "major prion protein preproprotein [Homo sapiens]" 100.00 253 100.00 100.00 3.46e-04 REF NP_001073591 "major prion protein preproprotein [Homo sapiens]" 100.00 253 100.00 100.00 3.46e-04 SP O18754 "RecName: Full=Major prion protein; Short=PrP; AltName: CD_antigen=CD230; Flags: Precursor" 100.00 256 100.00 100.00 2.85e-06 SP P04156 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=ASCR; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_" 100.00 253 100.00 100.00 3.46e-04 SP P04273 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" 100.00 254 100.00 100.00 1.33e-04 SP P40245 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" 100.00 239 100.00 100.00 6.69e-05 SP P40246 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" 100.00 232 100.00 100.00 4.08e-05 TPE CAJ43807 "TPA: prion protein PrP [Cavia porcellus]" 100.00 244 100.00 100.00 1.99e-06 TPE CAJ43808 "TPA: prion protein PrP [Pongo abelii]" 100.00 253 100.00 100.00 2.66e-04 stop_ save_ ############# # Ligands # ############# save_DPV _Saveframe_category ligand _Mol_type non-polymer _Name_common "DPV (dodecyl 2-(trimethylammonio)ethyl phosphate)" _BMRB_code . _PDB_code DPV _Molecular_mass 351.462 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Apr 8 13:13:19 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 1 . ? P P P . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? O1P O1P O . -1 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? O4P O4P O . 0 . ? H1 H1 H . 0 . ? H1A H1A H . 0 . ? H2 H2 H . 0 . ? H2A H2A H . 0 . ? H3 H3 H . 0 . ? H3A H3A H . 0 . ? H4 H4 H . 0 . ? H4A H4A H . 0 . ? H5 H5 H . 0 . ? H5A H5A H . 0 . ? H6 H6 H . 0 . ? H6A H6A H . 0 . ? H6B H6B H . 0 . ? H7 H7 H . 0 . ? H7A H7A H . 0 . ? H7B H7B H . 0 . ? H8 H8 H . 0 . ? H8A H8A H . 0 . ? H8B H8B H . 0 . ? H15 H15 H . 0 . ? H15A H15A H . 0 . ? H16 H16 H . 0 . ? H16A H16A H . 0 . ? H17 H17 H . 0 . ? H17A H17A H . 0 . ? H18 H18 H . 0 . ? H18A H18A H . 0 . ? H19 H19 H . 0 . ? H19A H19A H . 0 . ? H20 H20 H . 0 . ? H20A H20A H . 0 . ? H21 H21 H . 0 . ? H21A H21A H . 0 . ? H22 H22 H . 0 . ? H22A H22A H . 0 . ? H23 H23 H . 0 . ? H23A H23A H . 0 . ? H23B H23B H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N C5 ? ? SING N C6 ? ? SING N C7 ? ? SING N C8 ? ? SING P O1P ? ? DOUB P O2P ? ? SING P O3P ? ? SING P O4P ? ? SING C1 C2 ? ? SING C1 O3P ? ? SING C2 C3 ? ? SING C3 C15 ? ? SING C4 C5 ? ? SING C4 O4P ? ? SING C15 C16 ? ? SING C16 C17 ? ? SING C17 C18 ? ? SING C18 C19 ? ? SING C19 C20 ? ? SING C20 C21 ? ? SING C21 C22 ? ? SING C22 C23 ? ? SING C1 H1 ? ? SING C1 H1A ? ? SING C2 H2 ? ? SING C2 H2A ? ? SING C3 H3 ? ? SING C3 H3A ? ? SING C4 H4 ? ? SING C4 H4A ? ? SING C5 H5 ? ? SING C5 H5A ? ? SING C6 H6 ? ? SING C6 H6A ? ? SING C6 H6B ? ? SING C7 H7 ? ? SING C7 H7A ? ? SING C7 H7B ? ? SING C8 H8 ? ? SING C8 H8A ? ? SING C8 H8B ? ? SING C15 H15 ? ? SING C15 H15A ? ? SING C16 H16 ? ? SING C16 H16A ? ? SING C17 H17 ? ? SING C17 H17A ? ? SING C18 H18 ? ? SING C18 H18A ? ? SING C19 H19 ? ? SING C19 H19A ? ? SING C20 H20 ? ? SING C20 H20A ? ? SING C21 H21 ? ? SING C21 H21A ? ? SING C22 H22 ? ? SING C22 H22A ? ? SING C23 H23 ? ? SING C23 H23A ? ? SING C23 H23B ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PrP_Conserved_Hydrophobic_Domain human 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 $PrP_Conserved_Hydrophobic_Domain 'recombinant technology' . Escherichia coli . pET19b-GST 'in-house modified version of the pET19b10 vectr from Novagen' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.5 mg of 13C 15N PrP110-136 in 14mg of DPC' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PrP_Conserved_Hydrophobic_Domain 1.5 mg '[U-99% 13C; U-99% 15N]' $DPV 14 mg 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' DSS 1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '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' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version + loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 600 _Details 'triple resonance cryogenic probehead' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'triple resonance cryogenic probehead' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; 10 mM sodium phosphate 1 mM DSS 5% D2O ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.6 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details '1mM 3-(trimethylsilyl-)-1-propanesulfonic acid sodium (DSS) was used for chemical shift referencing' 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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-15N HSQC' '3D HNCO' '3D HNCACB' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D CBCA(CO)NH' 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 peptide _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 LYS HA H 4.639 0.02 1 2 1 1 LYS HE2 H 2.900 0.02 2 3 1 1 LYS CE C 42.047 0.20 1 4 2 2 HIS HA H 4.313 0.02 1 5 2 2 HIS HB2 H 3.154 0.02 2 6 2 2 HIS HD2 H 6.889 0.02 1 7 2 2 HIS HE1 H 7.802 0.02 1 8 2 2 HIS C C 177.032 0.2 1 9 2 2 HIS CA C 59.353 0.2 1 10 2 2 HIS CB C 30.556 0.2 1 11 2 2 HIS CD2 C 119.910 0.2 1 12 2 2 HIS CE1 C 138.800 0.2 1 13 3 3 MET H H 8.055 0.02 1 14 3 3 MET HA H 4.116 0.02 1 15 3 3 MET HB2 H 2.300 0.02 2 16 3 3 MET HE H 1.839 0.02 1 17 3 3 MET C C 177.497 0.2 1 18 3 3 MET CA C 59.361 0.2 1 19 3 3 MET CB C 33.826 0.2 1 20 3 3 MET CE C 17.148 0.2 1 21 3 3 MET N N 118.797 0.2 1 22 4 4 ALA H H 8.279 0.02 1 23 4 4 ALA HA H 3.965 0.02 1 24 4 4 ALA HB H 1.410 0.02 1 25 4 4 ALA C C 178.892 0.2 1 26 4 4 ALA CA C 56.051 0.2 1 27 4 4 ALA CB C 18.804 0.2 1 28 4 4 ALA N N 120.454 0.2 1 29 5 5 GLY H H 8.478 0.02 1 30 5 5 GLY HA2 H 3.621 0.02 2 31 5 5 GLY HA3 H 3.858 0.02 2 32 5 5 GLY C C 174.212 0.2 1 33 5 5 GLY CA C 47.970 0.2 1 34 5 5 GLY N N 104.385 0.2 1 35 6 6 ALA H H 8.005 0.02 1 36 6 6 ALA HA H 4.245 0.02 1 37 6 6 ALA HB H 1.355 0.02 1 38 6 6 ALA C C 179.297 0.2 1 39 6 6 ALA CA C 56.301 0.2 1 40 6 6 ALA CB C 19.467 0.2 1 41 6 6 ALA N N 123.200 0.2 1 42 7 7 ALA H H 8.315 0.02 1 43 7 7 ALA HA H 3.863 0.02 1 44 7 7 ALA HB H 1.400 0.02 1 45 7 7 ALA C C 178.133 0.2 1 46 7 7 ALA CA C 55.720 0.2 1 47 7 7 ALA CB C 18.785 0.2 1 48 7 7 ALA N N 119.489 0.2 1 49 8 8 ALA H H 8.294 0.02 1 50 8 8 ALA HA H 3.988 0.02 1 51 8 8 ALA HB H 1.605 0.02 1 52 8 8 ALA C C 178.857 0.2 1 53 8 8 ALA CA C 56.089 0.2 1 54 8 8 ALA CB C 18.637 0.2 1 55 8 8 ALA N N 118.612 0.2 1 56 9 9 ALA H H 8.029 0.02 1 57 9 9 ALA HA H 3.861 0.02 1 58 9 9 ALA HB H 1.376 0.02 1 59 9 9 ALA C C 179.548 0.2 1 60 9 9 ALA CA C 55.890 0.2 1 61 9 9 ALA CB C 18.986 0.2 1 62 9 9 ALA N N 118.968 0.2 1 63 10 10 GLY H H 8.386 0.02 1 64 10 10 GLY HA2 H 3.495 0.02 2 65 10 10 GLY HA3 H 4.313 0.02 2 66 10 10 GLY C C 175.031 0.2 1 67 10 10 GLY CA C 47.696 0.2 1 68 10 10 GLY N N 103.412 0.2 1 69 11 11 ALA H H 8.392 0.02 1 70 11 11 ALA HA H 4.159 0.02 1 71 11 11 ALA HB H 1.282 0.02 1 72 11 11 ALA C C 179.909 0.2 1 73 11 11 ALA CA C 55.624 0.2 1 74 11 11 ALA CB C 18.158 0.2 1 75 11 11 ALA N N 123.234 0.2 1 76 12 12 VAL H H 7.932 0.02 1 77 12 12 VAL HA H 3.539 0.02 1 78 12 12 VAL HB H 2.147 0.02 1 79 12 12 VAL HG1 H 0.970 0.02 2 80 12 12 VAL HG2 H 0.792 0.02 2 81 12 12 VAL C C 176.877 0.2 1 82 12 12 VAL CA C 67.683 0.2 1 83 12 12 VAL CB C 32.070 0.2 1 84 12 12 VAL CG1 C 22.881 0.2 2 85 12 12 VAL CG2 C 21.318 0.2 2 86 12 12 VAL N N 117.423 0.2 1 87 13 13 VAL H H 7.679 0.02 1 88 13 13 VAL HA H 3.499 0.02 1 89 13 13 VAL HB H 2.003 0.02 1 90 13 13 VAL HG1 H 0.973 0.02 2 91 13 13 VAL HG2 H 0.834 0.02 2 92 13 13 VAL C C 177.998 0.2 1 93 13 13 VAL CA C 67.952 0.2 1 94 13 13 VAL CB C 32.216 0.2 1 95 13 13 VAL CG1 C 22.685 0.2 2 96 13 13 VAL CG2 C 21.318 0.2 2 97 13 13 VAL N N 117.519 0.2 1 98 14 14 GLY H H 9.134 0.02 1 99 14 14 GLY HA2 H 3.611 0.02 2 100 14 14 GLY HA3 H 3.999 0.02 2 101 14 14 GLY C C 175.640 0.2 1 102 14 14 GLY CA C 47.493 0.2 1 103 14 14 GLY N N 105.995 0.2 1 104 15 15 GLY H H 8.635 0.02 1 105 15 15 GLY HA2 H 3.465 0.02 2 106 15 15 GLY HA3 H 4.029 0.02 2 107 15 15 GLY C C 175.562 0.2 1 108 15 15 GLY CA C 47.876 0.2 1 109 15 15 GLY N N 111.347 0.2 1 110 16 16 LEU H H 8.137 0.02 1 111 16 16 LEU HA H 4.096 0.02 1 112 16 16 LEU HB2 H 1.587 0.02 2 113 16 16 LEU HB3 H 1.844 0.02 2 114 16 16 LEU HG H 1.817 0.02 1 115 16 16 LEU HD1 H 0.815 0.02 2 116 16 16 LEU HD2 H 0.858 0.02 2 117 16 16 LEU C C 179.090 0.2 1 118 16 16 LEU CA C 58.910 0.2 1 119 16 16 LEU CB C 42.543 0.2 1 120 16 16 LEU CG C 27.019 0.2 1 121 16 16 LEU CD1 C 24.373 0.2 2 122 16 16 LEU CD2 C 24.987 0.2 2 123 16 16 LEU N N 121.900 0.2 1 124 17 17 GLY H H 8.412 0.02 1 125 17 17 GLY HA2 H 3.548 0.02 2 126 17 17 GLY HA3 H 3.730 0.02 2 127 17 17 GLY C C 175.280 0.2 1 128 17 17 GLY CA C 48.659 0.2 1 129 17 17 GLY N N 105.660 0.2 1 130 18 18 GLY H H 9.719 0.02 1 131 18 18 GLY HA2 H 3.788 0.02 2 132 18 18 GLY HA3 H 4.409 0.02 2 133 18 18 GLY C C 175.418 0.2 1 134 18 18 GLY CA C 48.225 0.2 1 135 18 18 GLY N N 109.701 0.2 1 136 19 19 TYR H H 8.690 0.02 1 137 19 19 TYR HA H 4.093 0.02 1 138 19 19 TYR HB2 H 3.000 0.02 2 139 19 19 TYR HB3 H 3.148 0.02 2 140 19 19 TYR HD2 H 7.084 0.02 2 141 19 19 TYR HE2 H 6.790 0.02 2 142 19 19 TYR C C 179.066 0.2 1 143 19 19 TYR CA C 62.680 0.2 1 144 19 19 TYR CB C 39.781 0.2 1 145 19 19 TYR CD2 C 132.523 0.2 2 146 19 19 TYR CE2 C 117.902 0.2 2 147 19 19 TYR N N 123.066 0.2 1 148 20 20 MET H H 8.367 0.02 1 149 20 20 MET HA H 3.980 0.02 1 150 20 20 MET HB2 H 2.050 0.02 2 151 20 20 MET HB3 H 2.376 0.02 2 152 20 20 MET HE H 2.073 0.02 1 153 20 20 MET C C 178.549 0.2 1 154 20 20 MET CA C 59.630 0.2 1 155 20 20 MET CB C 32.807 0.2 1 156 20 20 MET CE C 17.433 0.2 1 157 20 20 MET N N 119.540 0.2 1 158 21 21 LEU H H 8.329 0.02 1 159 21 21 LEU HA H 4.111 0.02 1 160 21 21 LEU HB2 H 1.850 0.02 2 161 21 21 LEU HB3 H 1.881 0.02 2 162 21 21 LEU HG H 1.560 0.02 1 163 21 21 LEU HD1 H 0.942 0.02 2 164 21 21 LEU HD2 H 0.923 0.02 2 165 21 21 LEU C C 178.592 0.2 1 166 21 21 LEU CA C 58.791 0.2 1 167 21 21 LEU CB C 43.000 0.2 1 168 21 21 LEU CG C 27.400 0.2 1 169 21 21 LEU CD1 C 24.696 0.2 2 170 21 21 LEU CD2 C 25.266 0.2 2 171 21 21 LEU N N 119.740 0.2 1 172 22 22 GLY H H 9.027 0.02 1 173 22 22 GLY HA2 H 3.270 0.02 2 174 22 22 GLY C C 174.857 0.2 1 175 22 22 GLY CA C 47.693 0.2 1 176 22 22 GLY N N 106.769 0.2 1 177 23 23 SER H H 7.893 0.02 1 178 23 23 SER HA H 3.975 0.02 1 179 23 23 SER HB2 H 3.422 0.02 2 180 23 23 SER HB3 H 3.666 0.02 2 181 23 23 SER C C 175.751 0.2 1 182 23 23 SER CA C 60.879 0.2 1 183 23 23 SER CB C 63.977 0.2 1 184 23 23 SER N N 114.334 0.2 1 185 24 24 ALA H H 7.579 0.02 1 186 24 24 ALA HA H 4.175 0.02 1 187 24 24 ALA HB H 1.480 0.02 1 188 24 24 ALA C C 178.717 0.2 1 189 24 24 ALA CA C 54.613 0.2 1 190 24 24 ALA CB C 19.523 0.2 1 191 24 24 ALA N N 123.192 0.2 1 192 25 25 MET H H 7.905 0.02 1 193 25 25 MET HA H 4.418 0.02 1 194 25 25 MET HB2 H 2.181 0.02 2 195 25 25 MET HB3 H 2.724 0.02 2 196 25 25 MET HE H 2.169 0.02 1 197 25 25 MET C C 176.479 0.2 1 198 25 25 MET CA C 56.754 0.2 1 199 25 25 MET CB C 28.852 0.2 1 200 25 25 MET CE C 17.539 0.2 1 201 25 25 MET N N 115.187 0.2 1 202 26 26 SER H H 7.710 0.02 1 203 26 26 SER HA H 4.419 0.02 1 204 26 26 SER HB2 H 3.839 0.02 2 205 26 26 SER C C 173.350 0.2 1 206 26 26 SER CA C 59.343 0.2 1 207 26 26 SER CB C 62.573 0.2 1 208 26 26 SER N N 124.236 0.2 1 209 27 27 ARG H H 7.592 0.02 1 210 27 27 ARG HA H 4.020 0.02 1 211 27 27 ARG HB2 H 1.700 0.02 2 212 27 27 ARG HB3 H 1.825 0.02 2 213 27 27 ARG HG2 H 1.560 0.02 2 214 27 27 ARG HG3 H 1.636 0.02 2 215 27 27 ARG HD2 H 3.150 0.02 2 216 27 27 ARG CA C 58.570 0.2 1 217 27 27 ARG CB C 32.108 0.2 1 218 27 27 ARG CG C 29.400 0.2 1 219 27 27 ARG CD C 43.587 0.2 1 220 27 27 ARG N N 127.023 0.2 1 stop_ save_