data_17558 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17558 _Entry.Title ; Structure of the CHR of the Prion protein in DPC Micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-03-31 _Entry.Accession_date 2011-03-31 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Simon Sauve . . . 17558 2 Yves Aubin . . . 17558 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17558 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Conserved Hydrophobic region of the Prion protein' . 17558 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17558 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 90 17558 '15N chemical shifts' 25 17558 '1H chemical shifts' 141 17558 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2012-03-08 2011-03-31 update BMRB 'update entry citation' 17558 1 . . 2011-12-05 2011-03-31 original author 'original release' 17558 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LBG 'BMRB Entry Tracking System' 17558 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17558 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22128151 _Citation.Full_citation . _Citation.Title 'Interactions between the Conserved Hydrophobic Region of the Prion Protein and Dodecylphosphocholine Micelles.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 287 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1915 _Citation.Page_last 1922 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Simon Sauve . . . 17558 1 2 Daniel Buijs . . . 17558 1 3 Genevieve Gingras . . . 17558 1 4 Yves Aubin . . . 17558 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Conserved Hydrophobic Domain' 17558 1 'Prion protein' 17558 1 PrP 17558 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17558 _Assembly.ID 1 _Assembly.Name 'CHR/DPC micelle' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Each DPC micelle would contain 1 CHR peptide' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 peptide 1 $PrP_Conserved_Hydrophobic_Domain A . yes native no no . . . 17558 1 2 micelle 2 $DPV A . no native no no . . 'Micelle formation is assured by the concentration used well over the critical micelle concentration' 17558 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PrP_Conserved_Hydrophobic_Domain _Entity.Sf_category entity _Entity.Sf_framecode PrP_Conserved_Hydrophobic_Domain _Entity.Entry_ID 17558 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PrP_Conserved_Hydrophobic_Domain _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KHMAGAAAAGAVVGGLGGYM LGSAMSR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-27 represents the sequence 110-136 in the mature polypeptide sequence of the human PrP protein' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Conserved Hydrophobic Region of the PrP protein' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16743 . "HuPrP(90-231 M129 Q212P)" . . . . . 100.00 148 100.00 100.00 2.29e-07 . . . . 17558 1 2 no BMRB 17034 . shPrP . . . . . 100.00 162 100.00 100.00 6.08e-07 . . . . 17558 1 3 no BMRB 17714 . HuPrP . . . . . 100.00 147 100.00 100.00 4.78e-07 . . . . 17558 1 4 no BMRB 17756 . hPrP(121-230) . . . . . 59.26 113 100.00 100.00 1.30e-01 . . . . 17558 1 5 no BMRB 17757 . hPrP(121-230) . . . . . 59.26 113 100.00 100.00 1.30e-01 . . . . 17558 1 6 no BMRB 17780 . Hpp_E219K . . . . . 100.00 142 100.00 100.00 3.01e-07 . . . . 17558 1 7 no BMRB 18426 . entity . . . . . 100.00 142 100.00 100.00 2.49e-07 . . . . 17558 1 8 no BMRB 18550 . V210I . . . . . 100.00 147 100.00 100.00 4.78e-07 . . . . 17558 1 9 no BMRB 19268 . MAJOR_PRION_PROTEIN . . . . . 100.00 146 100.00 100.00 4.15e-07 . . . . 17558 1 10 no BMRB 4307 . "recombinant Syrian hamster prion protein" . . . . . 100.00 142 100.00 100.00 5.75e-08 . . . . 17558 1 11 no BMRB 4402 . "human prion protein" . . . . . 100.00 210 100.00 100.00 1.96e-03 . . . . 17558 1 12 no BMRB 4434 . "human prion protein" . . . . . 100.00 143 100.00 100.00 5.80e-07 . . . . 17558 1 13 no BMRB 4641 . "PRION PROTEIN" . . . . . 100.00 146 100.00 100.00 3.65e-07 . . . . 17558 1 14 no PDB 1B10 . "Solution Nmr Structure Of Recombinant Syrian Hamster Prion Protein Rprp(90-231) , 25 Structures" . . . . . 100.00 142 100.00 100.00 5.75e-08 . . . . 17558 1 15 no PDB 1FKC . "Human Prion Protein (Mutant E200k) Fragment 90-231" . . . . . 100.00 142 100.00 100.00 3.01e-07 . . . . 17558 1 16 no PDB 1FO7 . "Human Prion Protein Mutant E200k Fragment 90-231" . . . . . 100.00 142 100.00 100.00 3.01e-07 . . . . 17558 1 17 no PDB 1I4M . "Crystal Structure Of The Human Prion Protein Reveals A Mechanism For Oligomerization" . . . . . 66.67 108 100.00 100.00 4.74e-03 . . . . 17558 1 18 no PDB 1QLX . "Human Prion Protein" . . . . . 100.00 210 100.00 100.00 1.96e-03 . . . . 17558 1 19 no PDB 1QLZ . "Human Prion Protein" . . . . . 100.00 210 100.00 100.00 1.96e-03 . . . . 17558 1 20 no PDB 1QM0 . "Human Prion Protein Fragment 90-230" . . . . . 100.00 143 100.00 100.00 5.80e-07 . . . . 17558 1 21 no PDB 1QM1 . "Human Prion Protein Fragment 90-230" . . . . . 100.00 143 100.00 100.00 5.80e-07 . . . . 17558 1 22 no PDB 1XYJ . "Nmr Structure Of The Cat Prion Protein" . . . . . 59.26 111 100.00 100.00 1.28e-01 . . . . 17558 1 23 no PDB 1XYK . "Nmr Structure Of The Canine Prion Protein" . . . . . 59.26 111 100.00 100.00 1.28e-01 . . . . 17558 1 24 no PDB 1XYQ . "Nmr Structure Of The Pig Prion Protein" . . . . . 59.26 111 100.00 100.00 1.28e-01 . . . . 17558 1 25 no PDB 1XYU . "Solution Structure Of The Sheep Prion Protein With Polymorphism H168" . . . . . 59.26 111 100.00 100.00 1.28e-01 . . . . 17558 1 26 no PDB 1XYW . "Elk Prion Protein" . . . . . 59.26 111 100.00 100.00 1.28e-01 . . . . 17558 1 27 no PDB 1XYX . "Mouse Prion Protein Fragment 121-231" . . . . . 59.26 112 100.00 100.00 1.29e-01 . . . . 17558 1 28 no PDB 1Y15 . "Mouse Prion Protein With Mutation N174t" . . . . . 59.26 112 100.00 100.00 1.29e-01 . . . . 17558 1 29 no PDB 1Y16 . "Mouse Prion Protein With Mutations S170n And N174t" . . . . . 59.26 112 100.00 100.00 1.29e-01 . . . . 17558 1 30 no PDB 2KUN . "Three Dimensional Structure Of Huprp(90-231 M129 Q212p)" . . . . . 100.00 148 100.00 100.00 2.29e-07 . . . . 17558 1 31 no PDB 2LBG . "Structure Of The Chr Of The Prion Protein In Dpc Micelles" . . . . . 100.00 27 100.00 100.00 1.68e-06 . . . . 17558 1 32 no PDB 2LEJ . "Human Prion Protein Mutant Huprp(90-231, M129, V210i)" . . . . . 100.00 147 100.00 100.00 4.78e-07 . . . . 17558 1 33 no PDB 2LFT . "Human Prion Protein With E219k Protective Polymorphism" . . . . . 100.00 142 100.00 100.00 3.01e-07 . . . . 17558 1 34 no PDB 2LSB . "Solution-State Nmr Structure Of The Human Prion Protein" . . . . . 100.00 142 100.00 100.00 2.49e-07 . . . . 17558 1 35 no PDB 2LV1 . "Solution-state Nmr Structure Of Prion Protein Mutant V210i At Neutral Ph" . . . . . 100.00 147 100.00 100.00 4.78e-07 . . . . 17558 1 36 no PDB 2M8T . "Solution Nmr Structure Of The V209m Variant Of The Human Prion Protein (residues 90-231)" . . . . . 100.00 146 100.00 100.00 4.15e-07 . . . . 17558 1 37 no 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 4.82e-03 . . . . 17558 1 38 no PDB 3HEQ . "Human Prion Protein Variant D178n With M129" . . . . . 100.00 142 100.00 100.00 2.98e-07 . . . . 17558 1 39 no PDB 3HES . "Human Prion Protein Variant F198s With M129" . . . . . 100.00 142 100.00 100.00 3.85e-07 . . . . 17558 1 40 no PDB 4DGI . "Structure Of Pom1 Fab Fragment Complexed With Human Prpc Fragment 120- 230" . . . . . 62.96 111 100.00 100.00 3.24e-02 . . . . 17558 1 41 no PDB 4H88 . "Structure Of Pom1 Fab Fragment Complexed With Mouse Prpc Fragment 120- 230" . . . . . 59.26 111 100.00 100.00 1.28e-01 . . . . 17558 1 42 no PDB 4HLS . "Crystal Structure Of Mutant Rabbit Prp 121-230 (s170n)" . . . . . 62.96 132 100.00 100.00 8.86e-02 . . . . 17558 1 43 no PDB 4HMM . "Crystal Structure Of Mutant Rabbit Prp 121-230 (s174n)" . . . . . 62.96 132 100.00 100.00 8.86e-02 . . . . 17558 1 44 no PDB 4HMR . "Crystal Structure Of Mutant Rabbit Prp 121-230 (s170n/s174n)" . . . . . 62.96 132 100.00 100.00 7.18e-02 . . . . 17558 1 45 no 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 2.95e-06 . . . . 17558 1 46 no 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 2.49e-07 . . . . 17558 1 47 no PDB 4YXK . "Crystal Structure Of Elk Prion Protein Complexed With Pom1 Fab" . . . . . 59.26 135 100.00 100.00 1.77e-01 . . . . 17558 1 48 no PDB 4YXL . "Crystal Structure Of Syrian Hamster Prion Protein Complexed With Pom1 Fab" . . . . . 100.00 166 100.00 100.00 5.08e-07 . . . . 17558 1 49 no DBJ BAD51981 . "prion protein [Macaca fascicularis]" . . . . . 100.00 253 100.00 100.00 2.95e-06 . . . . 17558 1 50 no DBJ BAE91721 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 253 100.00 100.00 2.95e-06 . . . . 17558 1 51 no DBJ BAF62360 . "prion protein, transcript variant 2 [Pan troglodytes verus]" . . . . . 100.00 253 100.00 100.00 3.14e-06 . . . . 17558 1 52 no DBJ BAG32276 . "prion [Homo sapiens]" . . . . . 100.00 253 100.00 100.00 3.62e-04 . . . . 17558 1 53 no DBJ BAG32278 . "alternatively spliced variant form of prion [Homo sapiens]" . . . . . 100.00 230 100.00 100.00 8.80e-04 . . . . 17558 1 54 no EMBL CAA58442 . "prion protein [Homo sapiens]" . . . . . 100.00 245 100.00 100.00 1.46e-04 . . . . 17558 1 55 no EMBL CAH92912 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 253 100.00 100.00 2.79e-04 . . . . 17558 1 56 no GB AAA37014 . "prion protein, partial [Cricetulus migratorius]" . . . . . 100.00 254 100.00 100.00 1.22e-04 . . . . 17558 1 57 no GB AAA37090 . "scrapie prion, partial [Mesocricetus auratus]" . . . . . 100.00 243 100.00 100.00 1.44e-04 . . . . 17558 1 58 no GB AAA37091 . "PrP 33-35-C protein precursor, partial [Mesocricetus auratus]" . . . . . 100.00 254 100.00 100.00 1.39e-04 . . . . 17558 1 59 no GB AAA37092 . "prion protein [Mesocricetus auratus]" . . . . . 100.00 240 100.00 100.00 1.40e-04 . . . . 17558 1 60 no GB AAA37093 . "PrP 27-30 protein, partial [Mesocricetus auratus]" . . . . . 100.00 145 100.00 100.00 9.20e-08 . . . . 17558 1 61 no PIR B34759 . "prion protein - golden hamster" . . . . . 100.00 254 100.00 100.00 1.22e-04 . . . . 17558 1 62 no REF NP_000302 . "major prion protein preproprotein [Homo sapiens]" . . . . . 100.00 253 100.00 100.00 3.62e-04 . . . . 17558 1 63 no REF NP_001009093 . "major prion protein preproprotein [Pan troglodytes]" . . . . . 100.00 253 100.00 100.00 3.14e-06 . . . . 17558 1 64 no REF NP_001040617 . "major prion protein precursor [Macaca mulatta]" . . . . . 100.00 253 100.00 100.00 2.95e-06 . . . . 17558 1 65 no REF NP_001073590 . "major prion protein preproprotein [Homo sapiens]" . . . . . 100.00 253 100.00 100.00 3.62e-04 . . . . 17558 1 66 no REF NP_001073591 . "major prion protein preproprotein [Homo sapiens]" . . . . . 100.00 253 100.00 100.00 3.62e-04 . . . . 17558 1 67 no SP O18754 . "RecName: Full=Major prion protein; Short=PrP; AltName: CD_antigen=CD230; Flags: Precursor" . . . . . 100.00 256 100.00 100.00 2.98e-06 . . . . 17558 1 68 no 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 3.62e-04 . . . . 17558 1 69 no 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 1.39e-04 . . . . 17558 1 70 no 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 7.01e-05 . . . . 17558 1 71 no 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 4.28e-05 . . . . 17558 1 72 no TPE CAJ43807 . "TPA: prion protein PrP [Cavia porcellus]" . . . . . 100.00 244 100.00 100.00 2.08e-06 . . . . 17558 1 73 no TPE CAJ43808 . "TPA: prion protein PrP [Pongo abelii]" . . . . . 100.00 253 100.00 100.00 2.79e-04 . . . . 17558 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LYS . 17558 1 2 . HIS . 17558 1 3 . MET . 17558 1 4 . ALA . 17558 1 5 . GLY . 17558 1 6 . ALA . 17558 1 7 . ALA . 17558 1 8 . ALA . 17558 1 9 . ALA . 17558 1 10 . GLY . 17558 1 11 . ALA . 17558 1 12 . VAL . 17558 1 13 . VAL . 17558 1 14 . GLY . 17558 1 15 . GLY . 17558 1 16 . LEU . 17558 1 17 . GLY . 17558 1 18 . GLY . 17558 1 19 . TYR . 17558 1 20 . MET . 17558 1 21 . LEU . 17558 1 22 . GLY . 17558 1 23 . SER . 17558 1 24 . ALA . 17558 1 25 . MET . 17558 1 26 . SER . 17558 1 27 . ARG . 17558 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LYS 1 1 17558 1 . HIS 2 2 17558 1 . MET 3 3 17558 1 . ALA 4 4 17558 1 . GLY 5 5 17558 1 . ALA 6 6 17558 1 . ALA 7 7 17558 1 . ALA 8 8 17558 1 . ALA 9 9 17558 1 . GLY 10 10 17558 1 . ALA 11 11 17558 1 . VAL 12 12 17558 1 . VAL 13 13 17558 1 . GLY 14 14 17558 1 . GLY 15 15 17558 1 . LEU 16 16 17558 1 . GLY 17 17 17558 1 . GLY 18 18 17558 1 . TYR 19 19 17558 1 . MET 20 20 17558 1 . LEU 21 21 17558 1 . GLY 22 22 17558 1 . SER 23 23 17558 1 . ALA 24 24 17558 1 . MET 25 25 17558 1 . SER 26 26 17558 1 . ARG 27 27 17558 1 stop_ save_ save_DPV _Entity.Sf_category entity _Entity.Sf_framecode DPV _Entity.Entry_ID 17558 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DPV _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID DPV _Entity.Nonpolymer_comp_label $chem_comp_DPV _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DPV . 17558 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17558 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PrP_Conserved_Hydrophobic_Domain . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17558 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 17558 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PrP_Conserved_Hydrophobic_Domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET19b-GST . . . 'in-house modified version of the pET19b10 vectr from Novagen' . . 17558 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DPV _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPV _Chem_comp.Entry_ID 17558 _Chem_comp.ID DPV _Chem_comp.Provenance . _Chem_comp.Name 'dodecyl 2-(trimethylammonio)ethyl phosphate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code DPV _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2009-12-09 _Chem_comp.Modified_date 2010-02-26 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DPV _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms dodecylphosphocholine _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C17 H38 N O4 P' _Chem_comp.Formula_weight 351.462 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3KYQ _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.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 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C SMILES CACTVS 3.352 17558 DPV CCCCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C SMILES_CANONICAL CACTVS 3.352 17558 DPV CCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 17558 DPV CCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C SMILES 'OpenEye OEToolkits' 1.7.0 17558 DPV InChI=1S/C17H38NO4P/c1-5-6-7-8-9-10-11-12-13-14-16-21-23(19,20)22-17-15-18(2,3)4/h5-17H2,1-4H3 InChI InChI 1.02 17558 DPV QBHFVMDLPTZDOI-UHFFFAOYSA-N InChIKey InChI 1.02 17558 DPV stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 'dodecyl 2-(trimethylazaniumyl)ethyl phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 17558 DPV stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 1 . . . . no no . . . . 6.472 . 12.072 . 12.075 . -7.146 1.645 -0.061 1 . 17558 DPV P . P . . P . . N 0 . . . . no no . . . . 5.403 . 16.262 . 9.716 . -3.773 -1.209 -0.021 2 . 17558 DPV C1 . C1 . . C . . N 0 . . . . no no . . . . 4.588 . 18.067 . 11.520 . -1.103 -1.147 -0.093 3 . 17558 DPV C2 . C2 . . C . . N 0 . . . . no no . . . . 3.423 . 19.063 . 11.448 . 0.051 -0.169 0.140 4 . 17558 DPV C3 . C3 . . C . . N 0 . . . . no no . . . . 2.162 . 18.477 . 12.092 . 1.382 -0.883 -0.102 5 . 17558 DPV C4 . C4 . . C . . N 0 . . . . no no . . . . 5.772 . 14.429 . 11.604 . -6.317 -0.587 0.512 6 . 17558 DPV C5 . C5 . . C . . N 0 . . . . no no . . . . 6.812 . 13.322 . 11.361 . -7.156 0.605 0.976 7 . 17558 DPV C6 . C6 . . C . . N 0 . . . . no no . . . . 6.125 . 12.338 . 13.479 . -7.589 1.068 -1.337 8 . 17558 DPV C7 . C7 . . C . . N 0 . . . . no no . . . . 7.642 . 11.181 . 12.053 . -8.054 2.733 0.327 9 . 17558 DPV C8 . C8 . . C . . N 0 . . . . no no . . . . 5.352 . 11.378 . 11.412 . -5.783 2.175 -0.211 10 . 17558 DPV C15 . C15 . . C . . N 0 . . . . no no . . . . 1.361 . 17.659 . 11.077 . 2.535 0.094 0.131 11 . 17558 DPV C16 . C16 . . C . . N 0 . . . . no no . . . . 0.020 . 17.225 . 11.656 . 3.866 -0.620 -0.112 12 . 17558 DPV C17 . C17 . . C . . N 0 . . . . no no . . . . -0.350 . 15.837 . 11.146 . 5.020 0.358 0.121 13 . 17558 DPV C18 . C18 . . C . . N 0 . . . . no no . . . . -1.609 . 15.329 . 11.844 . 6.351 -0.356 -0.121 14 . 17558 DPV C19 . C19 . . C . . N 0 . . . . no no . . . . -2.317 . 14.288 . 10.973 . 7.504 0.622 0.112 15 . 17558 DPV O1P . O1P . . O . . N -1 . . . . no no . . . . 4.129 . 15.498 . 9.524 . -3.988 -1.612 -1.497 16 . 17558 DPV C20 . C20 . . C . . N 0 . . . . no no . . . . -3.552 . 13.746 . 11.689 . 8.835 -0.093 -0.131 17 . 17558 DPV C21 . C21 . . C . . N 0 . . . . no no . . . . -4.173 . 12.592 . 10.908 . 9.989 0.885 0.102 18 . 17558 DPV C22 . C22 . . C . . N 0 . . . . no no . . . . -5.309 . 13.092 . 10.019 . 11.320 0.171 -0.140 19 . 17558 DPV C23 . C23 . . C . . N 0 . . . . no no . . . . -5.434 . 12.218 . 8.775 . 12.473 1.149 0.093 20 . 17558 DPV O2P . O2P . . O . . N 0 . . . . no no . . . . 6.387 . 16.342 . 8.597 . -3.806 -2.472 0.868 21 . 17558 DPV O3P . O3P . . O . . N 0 . . . . no no . . . . 5.043 . 17.789 . 10.176 . -2.346 -0.480 0.134 22 . 17558 DPV O4P . O4P . . O . . N 0 . . . . no no . . . . 6.196 . 15.659 . 11.005 . -4.943 -0.201 0.435 23 . 17558 DPV H1 . H1 . . H . . N 0 . . . . no no . . . . 5.411 . 18.499 . 12.109 . -1.068 -1.512 -1.120 24 . 17558 DPV H1A . H1A . . H . . N 0 . . . . no no . . . . 4.251 . 17.135 . 11.998 . -1.011 -1.988 0.595 25 . 17558 DPV H2 . H2 . . H . . N 0 . . . . no no . . . . 3.704 . 19.982 . 11.983 . -0.041 0.672 -0.547 26 . 17558 DPV H2A . H2A . . H . . N 0 . . . . no no . . . . 3.213 . 19.292 . 10.393 . 0.016 0.196 1.167 27 . 17558 DPV H3 . H3 . . H . . N 0 . . . . no no . . . . 2.457 . 17.823 . 12.926 . 1.474 -1.724 0.585 28 . 17558 DPV H3A . H3A . . H . . N 0 . . . . no no . . . . 1.534 . 19.300 . 12.464 . 1.417 -1.248 -1.129 29 . 17558 DPV H4 . H4 . . H . . N 0 . . . . no no . . . . 4.812 . 14.125 . 11.161 . -6.425 -1.406 1.223 30 . 17558 DPV H4A . H4A . . H . . N 0 . . . . no no . . . . 5.652 . 14.579 . 12.687 . -6.659 -0.911 -0.471 31 . 17558 DPV H5 . H5 . . H . . N 0 . . . . no no . . . . 7.790 . 13.675 . 11.719 . -6.736 1.008 1.898 32 . 17558 DPV H5A . H5A . . H . . N 0 . . . . no no . . . . 6.853 . 13.110 . 10.282 . -8.181 0.280 1.155 33 . 17558 DPV H6 . H6 . . H . . N 0 . . . . no no . . . . 5.878 . 11.391 . 13.982 . -8.600 0.676 -1.226 34 . 17558 DPV H6A . H6A . . H . . N 0 . . . . no no . . . . 6.981 . 12.809 . 13.985 . -7.582 1.840 -2.107 35 . 17558 DPV H6B . H6B . . H . . N 0 . . . . no no . . . . 5.257 . 13.013 . 13.521 . -6.916 0.261 -1.625 36 . 17558 DPV H7 . H7 . . H . . N 0 . . . . no no . . . . 7.402 . 10.247 . 12.581 . -7.724 3.161 1.273 37 . 17558 DPV H7A . H7A . . H . . N 0 . . . . no no . . . . 7.910 . 10.954 . 11.011 . -8.046 3.505 -0.443 38 . 17558 DPV H7B . H7B . . H . . N 0 . . . . no no . . . . 8.489 . 11.676 . 12.550 . -9.064 2.340 0.437 39 . 17558 DPV H8 . H8 . . H . . N 0 . . . . no no . . . . 5.117 . 10.453 . 11.959 . -5.144 1.413 -0.657 40 . 17558 DPV H8A . H8A . . H . . N 0 . . . . no no . . . . 4.468 . 12.033 . 11.404 . -5.804 3.054 -0.854 41 . 17558 DPV H8B . H8B . . H . . N 0 . . . . no no . . . . 5.635 . 11.130 . 10.378 . -5.391 2.450 0.768 42 . 17558 DPV H15 . H15 . . H . . N 0 . . . . no no . . . . 1.181 . 18.276 . 10.184 . 2.443 0.935 -0.557 43 . 17558 DPV H15A . H15A . . H . . N 0 . . . . no no . . . . 1.939 . 16.763 . 10.805 . 2.500 0.459 1.157 44 . 17558 DPV H16 . H16 . . H . . N 0 . . . . no no . . . . 0.090 . 17.201 . 12.753 . 3.958 -1.461 0.576 45 . 17558 DPV H16A . H16A . . H . . N 0 . . . . no no . . . . -0.756 . 17.942 . 11.350 . 3.901 -0.984 -1.138 46 . 17558 DPV H17 . H17 . . H . . N 0 . . . . no no . . . . -0.534 . 15.888 . 10.063 . 4.928 1.199 -0.566 47 . 17558 DPV H17A . H17A . . H . . N 0 . . . . no no . . . . 0.480 . 15.145 . 11.351 . 4.985 0.723 1.148 48 . 17558 DPV H18 . H18 . . H . . N 0 . . . . no no . . . . -1.330 . 14.868 . 12.803 . 6.443 -1.197 0.566 49 . 17558 DPV H18A . H18A . . H . . N 0 . . . . no no . . . . -2.290 . 16.175 . 12.022 . 6.386 -0.721 -1.148 50 . 17558 DPV H19 . H19 . . H . . N 0 . . . . no no . . . . -2.625 . 14.758 . 10.027 . 7.412 1.462 -0.576 51 . 17558 DPV H19A . H19A . . H . . N 0 . . . . no no . . . . -1.625 . 13.458 . 10.768 . 7.469 0.986 1.138 52 . 17558 DPV H20 . H20 . . H . . N 0 . . . . no no . . . . -3.258 . 13.386 . 12.686 . 8.927 -0.933 0.557 53 . 17558 DPV H20A . H20A . . H . . N 0 . . . . no no . . . . -4.293 . 14.553 . 11.784 . 8.870 -0.457 -1.157 54 . 17558 DPV H21 . H21 . . H . . N 0 . . . . no no . . . . -3.400 . 12.128 . 10.277 . 9.897 1.726 -0.585 55 . 17558 DPV H21A . H21A . . H . . N 0 . . . . no no . . . . -4.571 . 11.851 . 11.617 . 9.954 1.250 1.129 56 . 17558 DPV H22 . H22 . . H . . N 0 . . . . no no . . . . -6.253 . 13.054 . 10.583 . 11.412 -0.670 0.547 57 . 17558 DPV H22A . H22A . . H . . N 0 . . . . no no . . . . -5.099 . 14.128 . 9.713 . 11.355 -0.194 -1.167 58 . 17558 DPV H23 . H23 . . H . . N 0 . . . . no no . . . . -6.256 . 12.591 . 8.146 . 12.439 1.514 1.119 59 . 17558 DPV H23A . H23A . . H . . N 0 . . . . no no . . . . -4.493 . 12.252 . 8.207 . 13.422 0.640 -0.080 60 . 17558 DPV H23B . H23B . . H . . N 0 . . . . no no . . . . -5.644 . 11.181 . 9.075 . 12.381 1.990 -0.595 61 . 17558 DPV stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N C5 no N 1 . 17558 DPV 2 . SING N C6 no N 2 . 17558 DPV 3 . SING N C7 no N 3 . 17558 DPV 4 . SING N C8 no N 4 . 17558 DPV 5 . SING P O1P no N 5 . 17558 DPV 6 . DOUB P O2P no N 6 . 17558 DPV 7 . SING P O3P no N 7 . 17558 DPV 8 . SING P O4P no N 8 . 17558 DPV 9 . SING C1 C2 no N 9 . 17558 DPV 10 . SING C1 O3P no N 10 . 17558 DPV 11 . SING C2 C3 no N 11 . 17558 DPV 12 . SING C3 C15 no N 12 . 17558 DPV 13 . SING C4 C5 no N 13 . 17558 DPV 14 . SING C4 O4P no N 14 . 17558 DPV 15 . SING C15 C16 no N 15 . 17558 DPV 16 . SING C16 C17 no N 16 . 17558 DPV 17 . SING C17 C18 no N 17 . 17558 DPV 18 . SING C18 C19 no N 18 . 17558 DPV 19 . SING C19 C20 no N 19 . 17558 DPV 20 . SING C20 C21 no N 20 . 17558 DPV 21 . SING C21 C22 no N 21 . 17558 DPV 22 . SING C22 C23 no N 22 . 17558 DPV 23 . SING C1 H1 no N 23 . 17558 DPV 24 . SING C1 H1A no N 24 . 17558 DPV 25 . SING C2 H2 no N 25 . 17558 DPV 26 . SING C2 H2A no N 26 . 17558 DPV 27 . SING C3 H3 no N 27 . 17558 DPV 28 . SING C3 H3A no N 28 . 17558 DPV 29 . SING C4 H4 no N 29 . 17558 DPV 30 . SING C4 H4A no N 30 . 17558 DPV 31 . SING C5 H5 no N 31 . 17558 DPV 32 . SING C5 H5A no N 32 . 17558 DPV 33 . SING C6 H6 no N 33 . 17558 DPV 34 . SING C6 H6A no N 34 . 17558 DPV 35 . SING C6 H6B no N 35 . 17558 DPV 36 . SING C7 H7 no N 36 . 17558 DPV 37 . SING C7 H7A no N 37 . 17558 DPV 38 . SING C7 H7B no N 38 . 17558 DPV 39 . SING C8 H8 no N 39 . 17558 DPV 40 . SING C8 H8A no N 40 . 17558 DPV 41 . SING C8 H8B no N 41 . 17558 DPV 42 . SING C15 H15 no N 42 . 17558 DPV 43 . SING C15 H15A no N 43 . 17558 DPV 44 . SING C16 H16 no N 44 . 17558 DPV 45 . SING C16 H16A no N 45 . 17558 DPV 46 . SING C17 H17 no N 46 . 17558 DPV 47 . SING C17 H17A no N 47 . 17558 DPV 48 . SING C18 H18 no N 48 . 17558 DPV 49 . SING C18 H18A no N 49 . 17558 DPV 50 . SING C19 H19 no N 50 . 17558 DPV 51 . SING C19 H19A no N 51 . 17558 DPV 52 . SING C20 H20 no N 52 . 17558 DPV 53 . SING C20 H20A no N 53 . 17558 DPV 54 . SING C21 H21 no N 54 . 17558 DPV 55 . SING C21 H21A no N 55 . 17558 DPV 56 . SING C22 H22 no N 56 . 17558 DPV 57 . SING C22 H22A no N 57 . 17558 DPV 58 . SING C23 H23 no N 58 . 17558 DPV 59 . SING C23 H23A no N 59 . 17558 DPV 60 . SING C23 H23B no N 60 . 17558 DPV stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17558 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mg of 13C 15N PrP110-136 in 14mg of DPC' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'PrP Conserved Hydrophobic Domain' '[U-99% 13C; U-99% 15N]' . . 1 $PrP_Conserved_Hydrophobic_Domain . . 1.5 . . mg . . . . 17558 1 2 'Dodecylphosphocholine (DPC) Micelle' 'natural abundance' . . 2 $DPV . . 14 . . mg . . . . 17558 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17558 1 4 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 17558 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17558 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17558 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17558 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; 10 mM sodium phosphate 1 mM DSS 5% D2O ; loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.6 . pH 17558 1 pressure 1 . atm 17558 1 temperature 310 . K 17558 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17558 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17558 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17558 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17558 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17558 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17558 2 'peak picking' 17558 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 17558 _Software.ID 3 _Software.Name TALOS _Software.Version + _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 17558 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 17558 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17558 _Software.ID 4 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17558 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17558 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17558 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'triple resonance cryogenic probehead' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17558 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'triple resonance cryogenic probehead' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17558 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'Avance III' . 600 'triple resonance cryogenic probehead' . . 17558 1 2 spectrometer_2 Bruker Avance . 700 'triple resonance cryogenic probehead' . . 17558 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 17558 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17558 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17558 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17558 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17558 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17558 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17558 1 7 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17558 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17558 1 9 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17558 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17558 1 11 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17558 1 12 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17558 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17558 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '1mM 3-(trimethylsilyl-)-1-propanesulfonic acid sodium (DSS) was used for chemical shift referencing' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 17558 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17558 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17558 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17558 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17558 1 3 '3D HNCO' . . . 17558 1 5 '3D HNCACB' . . . 17558 1 9 '3D HCCH-COSY' . . . 17558 1 10 '3D 1H-15N NOESY' . . . 17558 1 12 '3D CBCA(CO)NH' . . . 17558 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS HA H 1 4.639 0.02 . 1 . . . A 1 LYS HA . 17558 1 2 . 1 1 1 1 LYS HE2 H 1 2.900 0.02 . 2 . . . A 1 LYS HE2 . 17558 1 3 . 1 1 1 1 LYS CE C 13 42.047 0.20 . 1 . . . A 1 LYS CE . 17558 1 4 . 1 1 2 2 HIS HA H 1 4.313 0.02 . 1 . . . A 2 HIS HA . 17558 1 5 . 1 1 2 2 HIS HB2 H 1 3.154 0.02 . 2 . . . A 2 HIS HB2 . 17558 1 6 . 1 1 2 2 HIS HD2 H 1 6.889 0.02 . 1 . . . A 2 HIS HD2 . 17558 1 7 . 1 1 2 2 HIS HE1 H 1 7.802 0.02 . 1 . . . A 2 HIS HE1 . 17558 1 8 . 1 1 2 2 HIS C C 13 177.032 0.2 . 1 . . . A 2 HIS C . 17558 1 9 . 1 1 2 2 HIS CA C 13 59.353 0.2 . 1 . . . A 2 HIS CA . 17558 1 10 . 1 1 2 2 HIS CB C 13 30.556 0.2 . 1 . . . A 2 HIS CB . 17558 1 11 . 1 1 2 2 HIS CD2 C 13 119.910 0.2 . 1 . . . A 2 HIS CD2 . 17558 1 12 . 1 1 2 2 HIS CE1 C 13 138.800 0.2 . 1 . . . A 2 HIS CE1 . 17558 1 13 . 1 1 3 3 MET H H 1 8.055 0.02 . 1 . . . A 3 MET H . 17558 1 14 . 1 1 3 3 MET HA H 1 4.116 0.02 . 1 . . . A 3 MET HA . 17558 1 15 . 1 1 3 3 MET HB2 H 1 2.300 0.02 . 2 . . . A 3 MET HB2 . 17558 1 16 . 1 1 3 3 MET HE1 H 1 1.839 0.02 . 1 . . . A 3 MET HE1 . 17558 1 17 . 1 1 3 3 MET HE2 H 1 1.839 0.02 . 1 . . . A 3 MET HE2 . 17558 1 18 . 1 1 3 3 MET HE3 H 1 1.839 0.02 . 1 . . . A 3 MET HE3 . 17558 1 19 . 1 1 3 3 MET C C 13 177.497 0.2 . 1 . . . A 3 MET C . 17558 1 20 . 1 1 3 3 MET CA C 13 59.361 0.2 . 1 . . . A 3 MET CA . 17558 1 21 . 1 1 3 3 MET CB C 13 33.826 0.2 . 1 . . . A 3 MET CB . 17558 1 22 . 1 1 3 3 MET CE C 13 17.148 0.2 . 1 . . . A 3 MET CE . 17558 1 23 . 1 1 3 3 MET N N 15 118.797 0.2 . 1 . . . A 3 MET N . 17558 1 24 . 1 1 4 4 ALA H H 1 8.279 0.02 . 1 . . . A 4 ALA H . 17558 1 25 . 1 1 4 4 ALA HA H 1 3.965 0.02 . 1 . . . A 4 ALA HA . 17558 1 26 . 1 1 4 4 ALA HB1 H 1 1.410 0.02 . 1 . . . A 4 ALA HB1 . 17558 1 27 . 1 1 4 4 ALA HB2 H 1 1.410 0.02 . 1 . . . A 4 ALA HB2 . 17558 1 28 . 1 1 4 4 ALA HB3 H 1 1.410 0.02 . 1 . . . A 4 ALA HB3 . 17558 1 29 . 1 1 4 4 ALA C C 13 178.892 0.2 . 1 . . . A 4 ALA C . 17558 1 30 . 1 1 4 4 ALA CA C 13 56.051 0.2 . 1 . . . A 4 ALA CA . 17558 1 31 . 1 1 4 4 ALA CB C 13 18.804 0.2 . 1 . . . A 4 ALA CB . 17558 1 32 . 1 1 4 4 ALA N N 15 120.454 0.2 . 1 . . . A 4 ALA N . 17558 1 33 . 1 1 5 5 GLY H H 1 8.478 0.02 . 1 . . . A 5 GLY H . 17558 1 34 . 1 1 5 5 GLY HA2 H 1 3.621 0.02 . 2 . . . A 5 GLY HA2 . 17558 1 35 . 1 1 5 5 GLY HA3 H 1 3.858 0.02 . 2 . . . A 5 GLY HA3 . 17558 1 36 . 1 1 5 5 GLY C C 13 174.212 0.2 . 1 . . . A 5 GLY C . 17558 1 37 . 1 1 5 5 GLY CA C 13 47.970 0.2 . 1 . . . A 5 GLY CA . 17558 1 38 . 1 1 5 5 GLY N N 15 104.385 0.2 . 1 . . . A 5 GLY N . 17558 1 39 . 1 1 6 6 ALA H H 1 8.005 0.02 . 1 . . . A 6 ALA H . 17558 1 40 . 1 1 6 6 ALA HA H 1 4.245 0.02 . 1 . . . A 6 ALA HA . 17558 1 41 . 1 1 6 6 ALA HB1 H 1 1.355 0.02 . 1 . . . A 6 ALA HB1 . 17558 1 42 . 1 1 6 6 ALA HB2 H 1 1.355 0.02 . 1 . . . A 6 ALA HB2 . 17558 1 43 . 1 1 6 6 ALA HB3 H 1 1.355 0.02 . 1 . . . A 6 ALA HB3 . 17558 1 44 . 1 1 6 6 ALA C C 13 179.297 0.2 . 1 . . . A 6 ALA C . 17558 1 45 . 1 1 6 6 ALA CA C 13 56.301 0.2 . 1 . . . A 6 ALA CA . 17558 1 46 . 1 1 6 6 ALA CB C 13 19.467 0.2 . 1 . . . A 6 ALA CB . 17558 1 47 . 1 1 6 6 ALA N N 15 123.200 0.2 . 1 . . . A 6 ALA N . 17558 1 48 . 1 1 7 7 ALA H H 1 8.315 0.02 . 1 . . . A 7 ALA H . 17558 1 49 . 1 1 7 7 ALA HA H 1 3.863 0.02 . 1 . . . A 7 ALA HA . 17558 1 50 . 1 1 7 7 ALA HB1 H 1 1.400 0.02 . 1 . . . A 7 ALA HB1 . 17558 1 51 . 1 1 7 7 ALA HB2 H 1 1.400 0.02 . 1 . . . A 7 ALA HB2 . 17558 1 52 . 1 1 7 7 ALA HB3 H 1 1.400 0.02 . 1 . . . A 7 ALA HB3 . 17558 1 53 . 1 1 7 7 ALA C C 13 178.133 0.2 . 1 . . . A 7 ALA C . 17558 1 54 . 1 1 7 7 ALA CA C 13 55.720 0.2 . 1 . . . A 7 ALA CA . 17558 1 55 . 1 1 7 7 ALA CB C 13 18.785 0.2 . 1 . . . A 7 ALA CB . 17558 1 56 . 1 1 7 7 ALA N N 15 119.489 0.2 . 1 . . . A 7 ALA N . 17558 1 57 . 1 1 8 8 ALA H H 1 8.294 0.02 . 1 . . . A 8 ALA H . 17558 1 58 . 1 1 8 8 ALA HA H 1 3.988 0.02 . 1 . . . A 8 ALA HA . 17558 1 59 . 1 1 8 8 ALA HB1 H 1 1.605 0.02 . 1 . . . A 8 ALA HB1 . 17558 1 60 . 1 1 8 8 ALA HB2 H 1 1.605 0.02 . 1 . . . A 8 ALA HB2 . 17558 1 61 . 1 1 8 8 ALA HB3 H 1 1.605 0.02 . 1 . . . A 8 ALA HB3 . 17558 1 62 . 1 1 8 8 ALA C C 13 178.857 0.2 . 1 . . . A 8 ALA C . 17558 1 63 . 1 1 8 8 ALA CA C 13 56.089 0.2 . 1 . . . A 8 ALA CA . 17558 1 64 . 1 1 8 8 ALA CB C 13 18.637 0.2 . 1 . . . A 8 ALA CB . 17558 1 65 . 1 1 8 8 ALA N N 15 118.612 0.2 . 1 . . . A 8 ALA N . 17558 1 66 . 1 1 9 9 ALA H H 1 8.029 0.02 . 1 . . . A 9 ALA H . 17558 1 67 . 1 1 9 9 ALA HA H 1 3.861 0.02 . 1 . . . A 9 ALA HA . 17558 1 68 . 1 1 9 9 ALA HB1 H 1 1.376 0.02 . 1 . . . A 9 ALA HB1 . 17558 1 69 . 1 1 9 9 ALA HB2 H 1 1.376 0.02 . 1 . . . A 9 ALA HB2 . 17558 1 70 . 1 1 9 9 ALA HB3 H 1 1.376 0.02 . 1 . . . A 9 ALA HB3 . 17558 1 71 . 1 1 9 9 ALA C C 13 179.548 0.2 . 1 . . . A 9 ALA C . 17558 1 72 . 1 1 9 9 ALA CA C 13 55.890 0.2 . 1 . . . A 9 ALA CA . 17558 1 73 . 1 1 9 9 ALA CB C 13 18.986 0.2 . 1 . . . A 9 ALA CB . 17558 1 74 . 1 1 9 9 ALA N N 15 118.968 0.2 . 1 . . . A 9 ALA N . 17558 1 75 . 1 1 10 10 GLY H H 1 8.386 0.02 . 1 . . . A 10 GLY H . 17558 1 76 . 1 1 10 10 GLY HA2 H 1 3.495 0.02 . 2 . . . A 10 GLY HA2 . 17558 1 77 . 1 1 10 10 GLY HA3 H 1 4.313 0.02 . 2 . . . A 10 GLY HA3 . 17558 1 78 . 1 1 10 10 GLY C C 13 175.031 0.2 . 1 . . . A 10 GLY C . 17558 1 79 . 1 1 10 10 GLY CA C 13 47.696 0.2 . 1 . . . A 10 GLY CA . 17558 1 80 . 1 1 10 10 GLY N N 15 103.412 0.2 . 1 . . . A 10 GLY N . 17558 1 81 . 1 1 11 11 ALA H H 1 8.392 0.02 . 1 . . . A 11 ALA H . 17558 1 82 . 1 1 11 11 ALA HA H 1 4.159 0.02 . 1 . . . A 11 ALA HA . 17558 1 83 . 1 1 11 11 ALA HB1 H 1 1.282 0.02 . 1 . . . A 11 ALA HB1 . 17558 1 84 . 1 1 11 11 ALA HB2 H 1 1.282 0.02 . 1 . . . A 11 ALA HB2 . 17558 1 85 . 1 1 11 11 ALA HB3 H 1 1.282 0.02 . 1 . . . A 11 ALA HB3 . 17558 1 86 . 1 1 11 11 ALA C C 13 179.909 0.2 . 1 . . . A 11 ALA C . 17558 1 87 . 1 1 11 11 ALA CA C 13 55.624 0.2 . 1 . . . A 11 ALA CA . 17558 1 88 . 1 1 11 11 ALA CB C 13 18.158 0.2 . 1 . . . A 11 ALA CB . 17558 1 89 . 1 1 11 11 ALA N N 15 123.234 0.2 . 1 . . . A 11 ALA N . 17558 1 90 . 1 1 12 12 VAL H H 1 7.932 0.02 . 1 . . . A 12 VAL H . 17558 1 91 . 1 1 12 12 VAL HA H 1 3.539 0.02 . 1 . . . A 12 VAL HA . 17558 1 92 . 1 1 12 12 VAL HB H 1 2.147 0.02 . 1 . . . A 12 VAL HB . 17558 1 93 . 1 1 12 12 VAL HG11 H 1 0.970 0.02 . 2 . . . A 12 VAL HG11 . 17558 1 94 . 1 1 12 12 VAL HG12 H 1 0.970 0.02 . 2 . . . A 12 VAL HG12 . 17558 1 95 . 1 1 12 12 VAL HG13 H 1 0.970 0.02 . 2 . . . A 12 VAL HG13 . 17558 1 96 . 1 1 12 12 VAL HG21 H 1 0.792 0.02 . 2 . . . A 12 VAL HG21 . 17558 1 97 . 1 1 12 12 VAL HG22 H 1 0.792 0.02 . 2 . . . A 12 VAL HG22 . 17558 1 98 . 1 1 12 12 VAL HG23 H 1 0.792 0.02 . 2 . . . A 12 VAL HG23 . 17558 1 99 . 1 1 12 12 VAL C C 13 176.877 0.2 . 1 . . . A 12 VAL C . 17558 1 100 . 1 1 12 12 VAL CA C 13 67.683 0.2 . 1 . . . A 12 VAL CA . 17558 1 101 . 1 1 12 12 VAL CB C 13 32.070 0.2 . 1 . . . A 12 VAL CB . 17558 1 102 . 1 1 12 12 VAL CG1 C 13 22.881 0.2 . 2 . . . A 12 VAL CG1 . 17558 1 103 . 1 1 12 12 VAL CG2 C 13 21.318 0.2 . 2 . . . A 12 VAL CG2 . 17558 1 104 . 1 1 12 12 VAL N N 15 117.423 0.2 . 1 . . . A 12 VAL N . 17558 1 105 . 1 1 13 13 VAL H H 1 7.679 0.02 . 1 . . . A 13 VAL H . 17558 1 106 . 1 1 13 13 VAL HA H 1 3.499 0.02 . 1 . . . A 13 VAL HA . 17558 1 107 . 1 1 13 13 VAL HB H 1 2.003 0.02 . 1 . . . A 13 VAL HB . 17558 1 108 . 1 1 13 13 VAL HG11 H 1 0.973 0.02 . 2 . . . A 13 VAL HG11 . 17558 1 109 . 1 1 13 13 VAL HG12 H 1 0.973 0.02 . 2 . . . A 13 VAL HG12 . 17558 1 110 . 1 1 13 13 VAL HG13 H 1 0.973 0.02 . 2 . . . A 13 VAL HG13 . 17558 1 111 . 1 1 13 13 VAL HG21 H 1 0.834 0.02 . 2 . . . A 13 VAL HG21 . 17558 1 112 . 1 1 13 13 VAL HG22 H 1 0.834 0.02 . 2 . . . A 13 VAL HG22 . 17558 1 113 . 1 1 13 13 VAL HG23 H 1 0.834 0.02 . 2 . . . A 13 VAL HG23 . 17558 1 114 . 1 1 13 13 VAL C C 13 177.998 0.2 . 1 . . . A 13 VAL C . 17558 1 115 . 1 1 13 13 VAL CA C 13 67.952 0.2 . 1 . . . A 13 VAL CA . 17558 1 116 . 1 1 13 13 VAL CB C 13 32.216 0.2 . 1 . . . A 13 VAL CB . 17558 1 117 . 1 1 13 13 VAL CG1 C 13 22.685 0.2 . 2 . . . A 13 VAL CG1 . 17558 1 118 . 1 1 13 13 VAL CG2 C 13 21.318 0.2 . 2 . . . A 13 VAL CG2 . 17558 1 119 . 1 1 13 13 VAL N N 15 117.519 0.2 . 1 . . . A 13 VAL N . 17558 1 120 . 1 1 14 14 GLY H H 1 9.134 0.02 . 1 . . . A 14 GLY H . 17558 1 121 . 1 1 14 14 GLY HA2 H 1 3.611 0.02 . 2 . . . A 14 GLY HA2 . 17558 1 122 . 1 1 14 14 GLY HA3 H 1 3.999 0.02 . 2 . . . A 14 GLY HA3 . 17558 1 123 . 1 1 14 14 GLY C C 13 175.640 0.2 . 1 . . . A 14 GLY C . 17558 1 124 . 1 1 14 14 GLY CA C 13 47.493 0.2 . 1 . . . A 14 GLY CA . 17558 1 125 . 1 1 14 14 GLY N N 15 105.995 0.2 . 1 . . . A 14 GLY N . 17558 1 126 . 1 1 15 15 GLY H H 1 8.635 0.02 . 1 . . . A 15 GLY H . 17558 1 127 . 1 1 15 15 GLY HA2 H 1 3.465 0.02 . 2 . . . A 15 GLY HA2 . 17558 1 128 . 1 1 15 15 GLY HA3 H 1 4.029 0.02 . 2 . . . A 15 GLY HA3 . 17558 1 129 . 1 1 15 15 GLY C C 13 175.562 0.2 . 1 . . . A 15 GLY C . 17558 1 130 . 1 1 15 15 GLY CA C 13 47.876 0.2 . 1 . . . A 15 GLY CA . 17558 1 131 . 1 1 15 15 GLY N N 15 111.347 0.2 . 1 . . . A 15 GLY N . 17558 1 132 . 1 1 16 16 LEU H H 1 8.137 0.02 . 1 . . . A 16 LEU H . 17558 1 133 . 1 1 16 16 LEU HA H 1 4.096 0.02 . 1 . . . A 16 LEU HA . 17558 1 134 . 1 1 16 16 LEU HB2 H 1 1.587 0.02 . 2 . . . A 16 LEU HB2 . 17558 1 135 . 1 1 16 16 LEU HB3 H 1 1.844 0.02 . 2 . . . A 16 LEU HB3 . 17558 1 136 . 1 1 16 16 LEU HG H 1 1.817 0.02 . 1 . . . A 16 LEU HG . 17558 1 137 . 1 1 16 16 LEU HD11 H 1 0.815 0.02 . 2 . . . A 16 LEU HD11 . 17558 1 138 . 1 1 16 16 LEU HD12 H 1 0.815 0.02 . 2 . . . A 16 LEU HD12 . 17558 1 139 . 1 1 16 16 LEU HD13 H 1 0.815 0.02 . 2 . . . A 16 LEU HD13 . 17558 1 140 . 1 1 16 16 LEU HD21 H 1 0.858 0.02 . 2 . . . A 16 LEU HD21 . 17558 1 141 . 1 1 16 16 LEU HD22 H 1 0.858 0.02 . 2 . . . A 16 LEU HD22 . 17558 1 142 . 1 1 16 16 LEU HD23 H 1 0.858 0.02 . 2 . . . A 16 LEU HD23 . 17558 1 143 . 1 1 16 16 LEU C C 13 179.090 0.2 . 1 . . . A 16 LEU C . 17558 1 144 . 1 1 16 16 LEU CA C 13 58.910 0.2 . 1 . . . A 16 LEU CA . 17558 1 145 . 1 1 16 16 LEU CB C 13 42.543 0.2 . 1 . . . A 16 LEU CB . 17558 1 146 . 1 1 16 16 LEU CG C 13 27.019 0.2 . 1 . . . A 16 LEU CG . 17558 1 147 . 1 1 16 16 LEU CD1 C 13 24.373 0.2 . 2 . . . A 16 LEU CD1 . 17558 1 148 . 1 1 16 16 LEU CD2 C 13 24.987 0.2 . 2 . . . A 16 LEU CD2 . 17558 1 149 . 1 1 16 16 LEU N N 15 121.900 0.2 . 1 . . . A 16 LEU N . 17558 1 150 . 1 1 17 17 GLY H H 1 8.412 0.02 . 1 . . . A 17 GLY H . 17558 1 151 . 1 1 17 17 GLY HA2 H 1 3.548 0.02 . 2 . . . A 17 GLY HA2 . 17558 1 152 . 1 1 17 17 GLY HA3 H 1 3.730 0.02 . 2 . . . A 17 GLY HA3 . 17558 1 153 . 1 1 17 17 GLY C C 13 175.280 0.2 . 1 . . . A 17 GLY C . 17558 1 154 . 1 1 17 17 GLY CA C 13 48.659 0.2 . 1 . . . A 17 GLY CA . 17558 1 155 . 1 1 17 17 GLY N N 15 105.660 0.2 . 1 . . . A 17 GLY N . 17558 1 156 . 1 1 18 18 GLY H H 1 9.719 0.02 . 1 . . . A 18 GLY H . 17558 1 157 . 1 1 18 18 GLY HA2 H 1 3.788 0.02 . 2 . . . A 18 GLY HA2 . 17558 1 158 . 1 1 18 18 GLY HA3 H 1 4.409 0.02 . 2 . . . A 18 GLY HA3 . 17558 1 159 . 1 1 18 18 GLY C C 13 175.418 0.2 . 1 . . . A 18 GLY C . 17558 1 160 . 1 1 18 18 GLY CA C 13 48.225 0.2 . 1 . . . A 18 GLY CA . 17558 1 161 . 1 1 18 18 GLY N N 15 109.701 0.2 . 1 . . . A 18 GLY N . 17558 1 162 . 1 1 19 19 TYR H H 1 8.690 0.02 . 1 . . . A 19 TYR H . 17558 1 163 . 1 1 19 19 TYR HA H 1 4.093 0.02 . 1 . . . A 19 TYR HA . 17558 1 164 . 1 1 19 19 TYR HB2 H 1 3.000 0.02 . 2 . . . A 19 TYR HB2 . 17558 1 165 . 1 1 19 19 TYR HB3 H 1 3.148 0.02 . 2 . . . A 19 TYR HB3 . 17558 1 166 . 1 1 19 19 TYR HD2 H 1 7.084 0.02 . 2 . . . A 19 TYR HD2 . 17558 1 167 . 1 1 19 19 TYR HE2 H 1 6.790 0.02 . 2 . . . A 19 TYR HE2 . 17558 1 168 . 1 1 19 19 TYR C C 13 179.066 0.2 . 1 . . . A 19 TYR C . 17558 1 169 . 1 1 19 19 TYR CA C 13 62.680 0.2 . 1 . . . A 19 TYR CA . 17558 1 170 . 1 1 19 19 TYR CB C 13 39.781 0.2 . 1 . . . A 19 TYR CB . 17558 1 171 . 1 1 19 19 TYR CD2 C 13 132.523 0.2 . 2 . . . A 19 TYR CD2 . 17558 1 172 . 1 1 19 19 TYR CE2 C 13 117.902 0.2 . 2 . . . A 19 TYR CE2 . 17558 1 173 . 1 1 19 19 TYR N N 15 123.066 0.2 . 1 . . . A 19 TYR N . 17558 1 174 . 1 1 20 20 MET H H 1 8.367 0.02 . 1 . . . A 20 MET H . 17558 1 175 . 1 1 20 20 MET HA H 1 3.980 0.02 . 1 . . . A 20 MET HA . 17558 1 176 . 1 1 20 20 MET HB2 H 1 2.050 0.02 . 2 . . . A 20 MET HB2 . 17558 1 177 . 1 1 20 20 MET HB3 H 1 2.376 0.02 . 2 . . . A 20 MET HB3 . 17558 1 178 . 1 1 20 20 MET HE1 H 1 2.073 0.02 . 1 . . . A 20 MET HE1 . 17558 1 179 . 1 1 20 20 MET HE2 H 1 2.073 0.02 . 1 . . . A 20 MET HE2 . 17558 1 180 . 1 1 20 20 MET HE3 H 1 2.073 0.02 . 1 . . . A 20 MET HE3 . 17558 1 181 . 1 1 20 20 MET C C 13 178.549 0.2 . 1 . . . A 20 MET C . 17558 1 182 . 1 1 20 20 MET CA C 13 59.630 0.2 . 1 . . . A 20 MET CA . 17558 1 183 . 1 1 20 20 MET CB C 13 32.807 0.2 . 1 . . . A 20 MET CB . 17558 1 184 . 1 1 20 20 MET CE C 13 17.433 0.2 . 1 . . . A 20 MET CE . 17558 1 185 . 1 1 20 20 MET N N 15 119.540 0.2 . 1 . . . A 20 MET N . 17558 1 186 . 1 1 21 21 LEU H H 1 8.329 0.02 . 1 . . . A 21 LEU H . 17558 1 187 . 1 1 21 21 LEU HA H 1 4.111 0.02 . 1 . . . A 21 LEU HA . 17558 1 188 . 1 1 21 21 LEU HB2 H 1 1.850 0.02 . 2 . . . A 21 LEU HB2 . 17558 1 189 . 1 1 21 21 LEU HB3 H 1 1.881 0.02 . 2 . . . A 21 LEU HB3 . 17558 1 190 . 1 1 21 21 LEU HG H 1 1.560 0.02 . 1 . . . A 21 LEU HG . 17558 1 191 . 1 1 21 21 LEU HD11 H 1 0.942 0.02 . 2 . . . A 21 LEU HD11 . 17558 1 192 . 1 1 21 21 LEU HD12 H 1 0.942 0.02 . 2 . . . A 21 LEU HD12 . 17558 1 193 . 1 1 21 21 LEU HD13 H 1 0.942 0.02 . 2 . . . A 21 LEU HD13 . 17558 1 194 . 1 1 21 21 LEU HD21 H 1 0.923 0.02 . 2 . . . A 21 LEU HD21 . 17558 1 195 . 1 1 21 21 LEU HD22 H 1 0.923 0.02 . 2 . . . A 21 LEU HD22 . 17558 1 196 . 1 1 21 21 LEU HD23 H 1 0.923 0.02 . 2 . . . A 21 LEU HD23 . 17558 1 197 . 1 1 21 21 LEU C C 13 178.592 0.2 . 1 . . . A 21 LEU C . 17558 1 198 . 1 1 21 21 LEU CA C 13 58.791 0.2 . 1 . . . A 21 LEU CA . 17558 1 199 . 1 1 21 21 LEU CB C 13 43.000 0.2 . 1 . . . A 21 LEU CB . 17558 1 200 . 1 1 21 21 LEU CG C 13 27.400 0.2 . 1 . . . A 21 LEU CG . 17558 1 201 . 1 1 21 21 LEU CD1 C 13 24.696 0.2 . 2 . . . A 21 LEU CD1 . 17558 1 202 . 1 1 21 21 LEU CD2 C 13 25.266 0.2 . 2 . . . A 21 LEU CD2 . 17558 1 203 . 1 1 21 21 LEU N N 15 119.740 0.2 . 1 . . . A 21 LEU N . 17558 1 204 . 1 1 22 22 GLY H H 1 9.027 0.02 . 1 . . . A 22 GLY H . 17558 1 205 . 1 1 22 22 GLY HA2 H 1 3.270 0.02 . 2 . . . A 22 GLY HA2 . 17558 1 206 . 1 1 22 22 GLY C C 13 174.857 0.2 . 1 . . . A 22 GLY C . 17558 1 207 . 1 1 22 22 GLY CA C 13 47.693 0.2 . 1 . . . A 22 GLY CA . 17558 1 208 . 1 1 22 22 GLY N N 15 106.769 0.2 . 1 . . . A 22 GLY N . 17558 1 209 . 1 1 23 23 SER H H 1 7.893 0.02 . 1 . . . A 23 SER H . 17558 1 210 . 1 1 23 23 SER HA H 1 3.975 0.02 . 1 . . . A 23 SER HA . 17558 1 211 . 1 1 23 23 SER HB2 H 1 3.422 0.02 . 2 . . . A 23 SER HB2 . 17558 1 212 . 1 1 23 23 SER HB3 H 1 3.666 0.02 . 2 . . . A 23 SER HB3 . 17558 1 213 . 1 1 23 23 SER C C 13 175.751 0.2 . 1 . . . A 23 SER C . 17558 1 214 . 1 1 23 23 SER CA C 13 60.879 0.2 . 1 . . . A 23 SER CA . 17558 1 215 . 1 1 23 23 SER CB C 13 63.977 0.2 . 1 . . . A 23 SER CB . 17558 1 216 . 1 1 23 23 SER N N 15 114.334 0.2 . 1 . . . A 23 SER N . 17558 1 217 . 1 1 24 24 ALA H H 1 7.579 0.02 . 1 . . . A 24 ALA H . 17558 1 218 . 1 1 24 24 ALA HA H 1 4.175 0.02 . 1 . . . A 24 ALA HA . 17558 1 219 . 1 1 24 24 ALA HB1 H 1 1.480 0.02 . 1 . . . A 24 ALA HB1 . 17558 1 220 . 1 1 24 24 ALA HB2 H 1 1.480 0.02 . 1 . . . A 24 ALA HB2 . 17558 1 221 . 1 1 24 24 ALA HB3 H 1 1.480 0.02 . 1 . . . A 24 ALA HB3 . 17558 1 222 . 1 1 24 24 ALA C C 13 178.717 0.2 . 1 . . . A 24 ALA C . 17558 1 223 . 1 1 24 24 ALA CA C 13 54.613 0.2 . 1 . . . A 24 ALA CA . 17558 1 224 . 1 1 24 24 ALA CB C 13 19.523 0.2 . 1 . . . A 24 ALA CB . 17558 1 225 . 1 1 24 24 ALA N N 15 123.192 0.2 . 1 . . . A 24 ALA N . 17558 1 226 . 1 1 25 25 MET H H 1 7.905 0.02 . 1 . . . A 25 MET H . 17558 1 227 . 1 1 25 25 MET HA H 1 4.418 0.02 . 1 . . . A 25 MET HA . 17558 1 228 . 1 1 25 25 MET HB2 H 1 2.181 0.02 . 2 . . . A 25 MET HB2 . 17558 1 229 . 1 1 25 25 MET HB3 H 1 2.724 0.02 . 2 . . . A 25 MET HB3 . 17558 1 230 . 1 1 25 25 MET HE1 H 1 2.169 0.02 . 1 . . . A 25 MET HE1 . 17558 1 231 . 1 1 25 25 MET HE2 H 1 2.169 0.02 . 1 . . . A 25 MET HE2 . 17558 1 232 . 1 1 25 25 MET HE3 H 1 2.169 0.02 . 1 . . . A 25 MET HE3 . 17558 1 233 . 1 1 25 25 MET C C 13 176.479 0.2 . 1 . . . A 25 MET C . 17558 1 234 . 1 1 25 25 MET CA C 13 56.754 0.2 . 1 . . . A 25 MET CA . 17558 1 235 . 1 1 25 25 MET CB C 13 28.852 0.2 . 1 . . . A 25 MET CB . 17558 1 236 . 1 1 25 25 MET CE C 13 17.539 0.2 . 1 . . . A 25 MET CE . 17558 1 237 . 1 1 25 25 MET N N 15 115.187 0.2 . 1 . . . A 25 MET N . 17558 1 238 . 1 1 26 26 SER H H 1 7.710 0.02 . 1 . . . A 26 SER H . 17558 1 239 . 1 1 26 26 SER HA H 1 4.419 0.02 . 1 . . . A 26 SER HA . 17558 1 240 . 1 1 26 26 SER HB2 H 1 3.839 0.02 . 2 . . . A 26 SER HB2 . 17558 1 241 . 1 1 26 26 SER C C 13 173.350 0.2 . 1 . . . A 26 SER C . 17558 1 242 . 1 1 26 26 SER CA C 13 59.343 0.2 . 1 . . . A 26 SER CA . 17558 1 243 . 1 1 26 26 SER CB C 13 62.573 0.2 . 1 . . . A 26 SER CB . 17558 1 244 . 1 1 26 26 SER N N 15 124.236 0.2 . 1 . . . A 26 SER N . 17558 1 245 . 1 1 27 27 ARG H H 1 7.592 0.02 . 1 . . . A 27 ARG H . 17558 1 246 . 1 1 27 27 ARG HA H 1 4.020 0.02 . 1 . . . A 27 ARG HA . 17558 1 247 . 1 1 27 27 ARG HB2 H 1 1.700 0.02 . 2 . . . A 27 ARG HB2 . 17558 1 248 . 1 1 27 27 ARG HB3 H 1 1.825 0.02 . 2 . . . A 27 ARG HB3 . 17558 1 249 . 1 1 27 27 ARG HG2 H 1 1.560 0.02 . 2 . . . A 27 ARG HG2 . 17558 1 250 . 1 1 27 27 ARG HG3 H 1 1.636 0.02 . 2 . . . A 27 ARG HG3 . 17558 1 251 . 1 1 27 27 ARG HD2 H 1 3.150 0.02 . 2 . . . A 27 ARG HD2 . 17558 1 252 . 1 1 27 27 ARG CA C 13 58.570 0.2 . 1 . . . A 27 ARG CA . 17558 1 253 . 1 1 27 27 ARG CB C 13 32.108 0.2 . 1 . . . A 27 ARG CB . 17558 1 254 . 1 1 27 27 ARG CG C 13 29.400 0.2 . 1 . . . A 27 ARG CG . 17558 1 255 . 1 1 27 27 ARG CD C 13 43.587 0.2 . 1 . . . A 27 ARG CD . 17558 1 256 . 1 1 27 27 ARG N N 15 127.023 0.2 . 1 . . . A 27 ARG N . 17558 1 stop_ save_