data_16505 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the octarepeat region of prion protein bound to pentosan polysulfate ; _BMRB_accession_number 16505 _BMRB_flat_file_name bmr16505.str _Entry_type original _Submission_date 2009-09-21 _Accession_date 2009-09-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'residues 57-91 of Syrian hamster prion protein' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Taubner Lara M. . 2 Caughey Byron . . 3 Copie Valerie . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 255 "13C chemical shifts" 160 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-03 update BMRB 'edit assembly name' 2010-02-03 update BMRB 'complete entry citation' 2009-11-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the flexible amino-terminal domain of prion protein bound to a sulfated glycan.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19913031 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Taubner Lara M. . 2 Bienkiewicz Ewa A. . 3 Copie Valerie . . 4 Caughey Byron . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 395 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 475 _Page_last 490 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name octarepeats _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label octarepeats $octarepeats stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_octarepeats _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common octarepeats _Molecular_mass 3500.671 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; MKKRPKPGGWNTGGSRYPGQ GSPGGNRYPPQGGGTWGQPH GGGWGQPHGGGWGQPHGGGW GQPHGGGWGQGGGTHNQWNK PSKPK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 LYS 4 ARG 5 PRO 6 LYS 7 PRO 8 GLY 9 GLY 10 TRP 11 ASN 12 THR 13 GLY 14 GLY 15 SER 16 ARG 17 TYR 18 PRO 19 GLY 20 GLN 21 GLY 22 SER 23 PRO 24 GLY 25 GLY 26 ASN 27 ARG 28 TYR 29 PRO 30 PRO 31 GLN 32 GLY 33 GLY 34 GLY 35 THR 36 TRP 37 GLY 38 GLN 39 PRO 40 HIS 41 GLY 42 GLY 43 GLY 44 TRP 45 GLY 46 GLN 47 PRO 48 HIS 49 GLY 50 GLY 51 GLY 52 TRP 53 GLY 54 GLN 55 PRO 56 HIS 57 GLY 58 GLY 59 GLY 60 TRP 61 GLY 62 GLN 63 PRO 64 HIS 65 GLY 66 GLY 67 GLY 68 TRP 69 GLY 70 GLN 71 GLY 72 GLY 73 GLY 74 THR 75 HIS 76 ASN 77 GLN 78 TRP 79 ASN 80 LYS 81 PRO 82 SER 83 LYS 84 PRO 85 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 4402 "human prion protein" 98.82 210 97.62 98.81 3.62e-43 PDB 1QLX "Human Prion Protein" 98.82 210 97.62 98.81 3.62e-43 PDB 1QLZ "Human Prion Protein" 98.82 210 97.62 98.81 3.62e-43 PDB 2KKG "Nmr Structure Of The Octarepeat Region Of Prion Protein Bound To Pentosan Polysulfate" 100.00 85 100.00 100.00 7.25e-43 PDB 4KML "Probing The N-terminal Beta-sheet Conversion In The Crystal Structure Of The Full-length Human Prion Protein Bound To A Nanobod" 97.65 241 97.59 98.80 2.94e-42 DBJ BAA00011 "prion protein [Homo sapiens]" 98.82 245 97.62 98.81 5.92e-44 DBJ BAA08790 "prion protein [Rattus norvegicus]" 98.82 254 97.62 97.62 2.97e-45 DBJ BAD51981 "prion protein [Macaca fascicularis]" 98.82 253 97.62 98.81 1.01e-43 DBJ BAE91721 "unnamed protein product [Macaca fascicularis]" 98.82 253 97.62 98.81 1.01e-43 DBJ BAF62360 "prion protein, transcript variant 2 [Pan troglodytes verus]" 98.82 253 97.62 98.81 6.67e-44 EMBL CAG46869 "PRNP [Homo sapiens]" 98.82 253 97.62 98.81 6.46e-44 EMBL CAH92912 "hypothetical protein [Pongo abelii]" 98.82 253 97.62 98.81 8.00e-44 GB AAA19664 "prion protein [Homo sapiens]" 98.82 245 97.62 98.81 5.92e-44 GB AAA37013 "prion protein [Cricetulus sp.]" 98.82 254 100.00 100.00 7.42e-46 GB AAA37014 "prion protein, partial [Cricetulus migratorius]" 98.82 254 98.81 100.00 2.58e-45 GB AAA37090 "scrapie prion, partial [Mesocricetus auratus]" 98.82 243 100.00 100.00 8.03e-46 GB AAA37091 "PrP 33-35-C protein precursor, partial [Mesocricetus auratus]" 98.82 254 100.00 100.00 7.42e-46 PIR B34759 "prion protein - golden hamster" 98.82 254 98.81 100.00 2.58e-45 REF NP_000302 "major prion protein preproprotein [Homo sapiens]" 98.82 253 97.62 98.81 6.46e-44 REF NP_001009093 "major prion protein preproprotein [Pan troglodytes]" 98.82 253 97.62 98.81 6.67e-44 REF NP_001040617 "major prion protein precursor [Macaca mulatta]" 98.82 253 97.62 98.81 1.01e-43 REF NP_001073590 "major prion protein preproprotein [Homo sapiens]" 98.82 253 97.62 98.81 6.46e-44 REF NP_001073591 "major prion protein preproprotein [Homo sapiens]" 98.82 253 97.62 98.81 6.46e-44 SP P04156 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=ASCR; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_" 98.82 253 97.62 98.81 6.46e-44 SP P04273 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" 98.82 254 100.00 100.00 7.42e-46 SP P13852 "RecName: Full=Major prion protein; Short=PrP; AltName: CD_antigen=CD230; Flags: Precursor" 98.82 254 97.62 97.62 2.97e-45 SP P40247 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" 98.82 252 97.62 98.81 9.82e-43 SP P40248 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" 98.82 241 98.81 100.00 1.96e-45 TPE CAJ43808 "TPA: prion protein PrP [Pongo abelii]" 98.82 253 97.62 98.81 8.00e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $octarepeats 'golden hamster' 10036 Eukaryota Metazoa Mesocricetus auratus 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 $octarepeats 'recombinant technology' . Escherichia coli . pET-41 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 20% DMSO final volume 40 X excess pentosan polysulfate pH=5.0 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $octarepeats 0.5 mM [U-15N] D2O 5 % [U-2H] DMSO 20 % [U-2H] 'pentosan polysulfate' 20 mM 'natural abundance' 'sodium acetate' 10 mM 'natural abundance' H2O 75 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 20% DMSO final volume 40 X excess pentosan polysulfate pH=5.0 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $octarepeats 0.5 mM '[U-13C; U-15N]' D2O 5 % [U-2H] DMSO 20 % [U-2H] 'pentosan polysulfate' 20 mM 'natural abundance' 'sodium acetate' 10 mM 'natural abundance' H2O 75 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 20% DMSO final volume 40 X excess pentosan polysulfate ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $octarepeats 0.5 mM '[U-13C; U-15N]' D2O 80 % [U-2H] DMSO 20 % [U-2H] 'pentosan polysulfate' 20 mM 'natural abundance' 'sodium acetate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'geometry optimization' 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_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . 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_3 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 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_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' ppm 0 external 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 '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name octarepeats _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 MET HA H 4.24 . 1 2 1 1 MET HB2 H 2.23 . 2 3 1 1 MET HB3 H 2.59 . 2 4 1 1 MET HG2 H 2.67 . 2 5 1 1 MET CA C 55.28 . 1 6 1 1 MET CB C 33.27 . 1 7 1 1 MET CG C 30.79 . 1 8 2 2 LYS H H 8.56 . 1 9 2 2 LYS HA H 4.46 . 1 10 2 2 LYS HB2 H 1.88 . 2 11 2 2 LYS HB3 H 1.84 . 2 12 2 2 LYS HD2 H 1.78 . 2 13 2 2 LYS HE2 H 3.11 . 2 14 2 2 LYS HG2 H 1.55 . 2 15 2 2 LYS CA C 56.54 . 1 16 2 2 LYS CB C 33.28 . 1 17 2 2 LYS CD C 29.17 . 1 18 2 2 LYS CE C 42.35 . 1 19 2 2 LYS CG C 24.66 . 1 20 2 2 LYS N N 123.67 . 1 21 3 3 LYS H H 8.27 . 1 22 3 3 LYS HA H 4.39 . 1 23 3 3 LYS HB2 H 1.87 . 2 24 3 3 LYS HB3 H 1.80 . 2 25 3 3 LYS HD2 H 1.76 . 2 26 3 3 LYS HE2 H 3.06 . 2 27 3 3 LYS HG2 H 1.47 . 2 28 3 3 LYS CA C 56.53 . 1 29 3 3 LYS CB C 33.14 . 1 30 3 3 LYS CD C 29.1 . 1 31 3 3 LYS CE C 42.18 . 1 32 3 3 LYS CG C 24.66 . 1 33 3 3 LYS N N 121.87 . 1 34 4 4 ARG H H 8.10 . 1 35 4 4 ARG HA H 4.67 . 1 36 4 4 ARG HB2 H 1.77 . 2 37 4 4 ARG HB3 H 1.88 . 2 38 4 4 ARG HD2 H 3.27 . 2 39 4 4 ARG HG2 H 1.72 . 2 40 4 4 ARG CA C 53.87 . 1 41 4 4 ARG CB C 30.62 . 1 42 4 4 ARG CD C 43.28 . 1 43 4 4 ARG CG C 26.85 . 1 44 4 4 ARG N N 121.45 . 1 45 5 5 PRO HA H 4.44 . 1 46 5 5 PRO CA C 62.84 . 1 47 5 5 PRO CB C 32.19 . 1 48 5 5 PRO CD C 50.38 . 1 49 5 5 PRO CG C 27.34 . 1 50 6 6 LYS H H 8.26 . 1 51 6 6 LYS CA C 54.14 . 1 52 6 6 LYS CB C 32.8 . 1 53 6 6 LYS N N 121.92 . 1 54 10 10 TRP HA H 4.64 . 1 55 10 10 TRP HB2 H 3.31 . 2 56 10 10 TRP HB3 H 3.23 . 2 57 10 10 TRP CA C 57.6 . 1 58 10 10 TRP CB C 29.66 . 1 59 11 11 ASN H H 8.35 . 1 60 11 11 ASN HA H 4.76 . 1 61 11 11 ASN HB2 H 2.75 . 2 62 11 11 ASN HB3 H 2.61 . 2 63 11 11 ASN CA C 53.19 . 1 64 11 11 ASN CB C 38.72 . 1 65 11 11 ASN N N 119.29 . 1 66 12 12 THR H H 8.00 . 1 67 12 12 THR HA H 4.36 . 1 68 12 12 THR HB H 4.23 . 1 69 12 12 THR HG2 H 1.23 . 1 70 12 12 THR CA C 62.05 . 1 71 12 12 THR CB C 69.6 . 1 72 12 12 THR CG2 C 21.72 . 1 73 12 12 THR N N 112.66 . 1 74 13 13 GLY H H 8.42 . 1 75 13 13 GLY CA C 45.64 . 1 76 13 13 GLY N N 110.44 . 1 77 14 14 GLY HA2 H 4.04 . 2 78 14 14 GLY CA C 45.34 . 1 79 15 15 SER H H 8.15 . 1 80 15 15 SER HA H 4.48 . 1 81 15 15 SER HB2 H 3.88 . 2 82 15 15 SER CA C 58.4 . 1 83 15 15 SER CB C 64.13 . 1 84 15 15 SER N N 114.94 . 1 85 16 16 ARG H H 8.23 . 1 86 16 16 ARG HA H 4.32 . 1 87 16 16 ARG HB2 H 1.74 . 2 88 16 16 ARG HD2 H 3.15 . 2 89 16 16 ARG HG2 H 1.50 . 2 90 16 16 ARG CA C 56.14 . 1 91 16 16 ARG CB C 31.07 . 1 92 16 16 ARG CD C 43.28 . 1 93 16 16 ARG CG C 27.22 . 1 94 16 16 ARG N N 121.80 . 1 95 17 17 TYR H H 8.13 . 1 96 17 17 TYR HA H 4.84 . 1 97 17 17 TYR HB2 H 2.86 . 2 98 17 17 TYR HB3 H 3.08 . 2 99 17 17 TYR CA C 55.84 . 1 100 17 17 TYR CB C 38.44 . 1 101 17 17 TYR N N 120.62 . 1 102 19 19 GLY HA2 H 3.94 . 2 103 19 19 GLY CA C 45.64 . 1 104 20 20 GLN H H 8.16 . 1 105 20 20 GLN HA H 4.37 . 1 106 20 20 GLN HB2 H 2.19 . 2 107 20 20 GLN HB3 H 1.98 . 2 108 20 20 GLN HG2 H 2.39 . 2 109 20 20 GLN CA C 56.14 . 1 110 20 20 GLN CB C 29.57 . 1 111 20 20 GLN CG C 33.89 . 1 112 20 20 GLN N N 118.92 . 1 113 21 21 GLY H H 8.47 . 1 114 21 21 GLY HA2 H 4.03 . 2 115 21 21 GLY CA C 45.22 . 1 116 21 21 GLY N N 109.52 . 1 117 22 22 SER H H 8.15 . 1 118 22 22 SER HA H 4.81 . 1 119 22 22 SER HB2 H 3.87 . 2 120 22 22 SER CA C 56.35 . 1 121 22 22 SER CB C 63.54 . 1 122 22 22 SER N N 116.02 . 1 123 26 26 ASN H H 8.29 . 1 124 26 26 ASN HA H 4.75 . 1 125 26 26 ASN HB2 H 2.77 . 2 126 26 26 ASN CA C 53.26 . 1 127 26 26 ASN CB C 39.15 . 1 128 26 26 ASN N N 118.01 . 1 129 27 27 ARG H H 8.11 . 1 130 27 27 ARG HA H 4.28 . 1 131 27 27 ARG HB2 H 1.69 . 2 132 27 27 ARG HD2 H 3.16 . 2 133 27 27 ARG HG2 H 1.49 . 2 134 27 27 ARG CA C 56.13 . 1 135 27 27 ARG CB C 31.09 . 1 136 27 27 ARG CD C 43.15 . 1 137 27 27 ARG CG C 27.01 . 1 138 27 27 ARG N N 119.92 . 1 139 30 30 PRO HA H 4.46 . 1 140 30 30 PRO HB2 H 2.3 . 2 141 30 30 PRO HB3 H 1.92 . 2 142 30 30 PRO HD2 H 3.73 . 2 143 30 30 PRO HG2 H 1.99 . 2 144 30 30 PRO CA C 63.27 . 1 145 30 30 PRO CB C 32.07 . 1 146 30 30 PRO CD C 50.07 . 1 147 30 30 PRO CG C 27.52 . 1 148 31 31 GLN H H 8.49 . 1 149 31 31 GLN HA H 4.33 . 1 150 31 31 GLN HB2 H 2.08 . 2 151 31 31 GLN HG2 H 2.41 . 2 152 31 31 GLN CA C 55.94 . 1 153 31 31 GLN CB C 29.54 . 1 154 31 31 GLN CG C 33.91 . 1 155 31 31 GLN N N 119.30 . 1 156 35 35 THR H H 8.01 . 1 157 35 35 THR HA H 4.35 . 1 158 35 35 THR HB H 4.15 . 1 159 35 35 THR HG2 H 1.11 . 1 160 35 35 THR CA C 61.88 . 1 161 35 35 THR CB C 69.77 . 1 162 35 35 THR CG2 C 21.57 . 1 163 35 35 THR N N 112.66 . 1 164 36 36 TRP H H 8.23 . 1 165 36 36 TRP HA H 4.65 . 1 166 36 36 TRP HB2 H 3.30 . 2 167 36 36 TRP CA C 57.56 . 1 168 36 36 TRP CB C 29.7 . 1 169 36 36 TRP N N 122.57 . 1 170 37 37 GLY H H 8.24 . 1 171 37 37 GLY HA2 H 3.89 . 2 172 37 37 GLY CA C 45.31 . 1 173 37 37 GLY N N 109.62 . 1 174 38 38 GLN H H 7.99 . 1 175 38 38 GLN HA H 4.62 . 1 176 38 38 GLN HB2 H 2.08 . 2 177 38 38 GLN HB3 H 1.90 . 2 178 38 38 GLN HG2 H 2.34 . 2 179 38 38 GLN CA C 53.54 . 1 180 38 38 GLN CB C 29.15 . 1 181 38 38 GLN CG C 33.34 . 1 182 38 38 GLN N N 119.56 . 1 183 39 39 PRO HA H 4.35 . 1 184 39 39 PRO HB2 H 1.80 . 2 185 39 39 PRO HB3 H 2.20 . 2 186 39 39 PRO HD2 H 3.73 . 2 187 39 39 PRO HD3 H 3.63 . 2 188 39 39 PRO HG2 H 1.92 . 2 189 39 39 PRO HG3 H 1.95 . 2 190 39 39 PRO CA C 63.28 . 1 191 39 39 PRO CB C 32.04 . 1 192 39 39 PRO CD C 50.41 . 1 193 39 39 PRO CG C 27.44 . 1 194 40 40 HIS H H 8.48 . 1 195 40 40 HIS HA H 4.71 . 1 196 40 40 HIS HB2 H 3.29 . 2 197 40 40 HIS HB3 H 3.20 . 2 198 40 40 HIS CA C 55.26 . 1 199 40 40 HIS CB C 29.16 . 1 200 40 40 HIS N N 117.67 . 1 201 41 41 GLY H H 8.36 . 1 202 41 41 GLY CA C 45.50 . 1 203 41 41 GLY N N 109.22 . 1 204 43 43 GLY HA2 H 3.94 . 2 205 43 43 GLY CA C 45.32 . 1 206 44 44 TRP H H 8.10 . 1 207 44 44 TRP HA H 4.62 . 1 208 44 44 TRP HB2 H 3.37 . 2 209 44 44 TRP HB3 H 3.23 . 2 210 44 44 TRP HD1 H 7.27 . 1 211 44 44 TRP HE1 H 10.13 . 1 212 44 44 TRP HE3 H 7.60 . 1 213 44 44 TRP CA C 57.56 . 1 214 44 44 TRP CB C 29.60 . 1 215 44 44 TRP N N 120.52 . 1 216 45 45 GLY H H 8.35 . 1 217 45 45 GLY HA2 H 3.89 . 2 218 45 45 GLY CA C 45.50 . 1 219 45 45 GLY N N 109.85 . 1 220 46 46 GLN H H 7.99 . 1 221 46 46 GLN HA H 4.62 . 1 222 46 46 GLN HB2 H 2.08 . 2 223 46 46 GLN HB3 H 1.90 . 2 224 46 46 GLN HG2 H 2.34 . 2 225 46 46 GLN CA C 53.54 . 1 226 46 46 GLN CB C 29.15 . 1 227 46 46 GLN CG C 33.34 . 1 228 46 46 GLN N N 119.56 . 1 229 47 47 PRO HA H 4.35 . 1 230 47 47 PRO HB2 H 1.80 . 2 231 47 47 PRO HB3 H 2.20 . 2 232 47 47 PRO HD2 H 3.73 . 2 233 47 47 PRO HD3 H 3.63 . 2 234 47 47 PRO HG2 H 1.92 . 2 235 47 47 PRO HG3 H 1.95 . 2 236 47 47 PRO CA C 63.25 . 1 237 47 47 PRO CB C 32.04 . 1 238 47 47 PRO CD C 50.41 . 1 239 47 47 PRO CG C 27.44 . 1 240 48 48 HIS H H 8.48 . 1 241 48 48 HIS HA H 4.71 . 1 242 48 48 HIS HB2 H 3.29 . 2 243 48 48 HIS HB3 H 3.20 . 2 244 48 48 HIS CA C 55.26 . 1 245 48 48 HIS CB C 29.16 . 1 246 48 48 HIS N N 117.67 . 1 247 49 49 GLY H H 8.36 . 1 248 49 49 GLY CA C 45.50 . 1 249 49 49 GLY N N 109.22 . 1 250 51 51 GLY HA2 H 3.94 . 2 251 51 51 GLY CA C 45.32 . 1 252 52 52 TRP H H 8.10 . 1 253 52 52 TRP HA H 4.62 . 1 254 52 52 TRP HB2 H 3.37 . 2 255 52 52 TRP HB3 H 3.23 . 2 256 52 52 TRP HD1 H 7.27 . 1 257 52 52 TRP HE1 H 10.13 . 1 258 52 52 TRP HE3 H 7.60 . 1 259 52 52 TRP CA C 57.56 . 1 260 52 52 TRP CB C 29.60 . 1 261 52 52 TRP N N 120.52 . 1 262 53 53 GLY H H 8.35 . 1 263 53 53 GLY HA2 H 3.89 . 2 264 53 53 GLY CA C 45.50 . 1 265 53 53 GLY N N 109.85 . 1 266 54 54 GLN H H 7.99 . 1 267 54 54 GLN HA H 4.62 . 1 268 54 54 GLN HB2 H 2.08 . 2 269 54 54 GLN HB3 H 1.90 . 2 270 54 54 GLN HG2 H 2.34 . 2 271 54 54 GLN CA C 53.54 . 1 272 54 54 GLN CB C 29.15 . 1 273 54 54 GLN CG C 33.34 . 1 274 54 54 GLN N N 119.56 . 1 275 55 55 PRO HA H 4.35 . 1 276 55 55 PRO HB2 H 1.80 . 2 277 55 55 PRO HB3 H 2.20 . 2 278 55 55 PRO HD2 H 3.73 . 2 279 55 55 PRO HD3 H 3.63 . 2 280 55 55 PRO HG2 H 1.92 . 2 281 55 55 PRO HG3 H 1.95 . 2 282 55 55 PRO CA C 63.25 . 1 283 55 55 PRO CB C 32.04 . 1 284 55 55 PRO CD C 50.41 . 1 285 55 55 PRO CG C 27.44 . 1 286 56 56 HIS H H 8.48 . 1 287 56 56 HIS HA H 4.71 . 1 288 56 56 HIS HB2 H 3.29 . 2 289 56 56 HIS HB3 H 3.20 . 2 290 56 56 HIS CA C 55.26 . 1 291 56 56 HIS CB C 29.16 . 1 292 56 56 HIS N N 117.67 . 1 293 57 57 GLY H H 8.36 . 1 294 57 57 GLY CA C 45.50 . 1 295 57 57 GLY N N 109.22 . 1 296 59 59 GLY HA2 H 3.94 . 2 297 59 59 GLY CA C 45.32 . 1 298 60 60 TRP H H 8.10 . 1 299 60 60 TRP HA H 4.62 . 1 300 60 60 TRP HB2 H 3.37 . 2 301 60 60 TRP HB3 H 3.23 . 2 302 60 60 TRP HD1 H 7.27 . 1 303 60 60 TRP HE1 H 10.13 . 1 304 60 60 TRP HE3 H 7.60 . 1 305 60 60 TRP CA C 57.56 . 1 306 60 60 TRP CB C 29.60 . 1 307 60 60 TRP N N 120.52 . 1 308 61 61 GLY H H 8.35 . 1 309 61 61 GLY HA2 H 3.89 . 2 310 61 61 GLY CA C 45.50 . 1 311 61 61 GLY N N 109.85 . 1 312 62 62 GLN H H 7.99 . 1 313 62 62 GLN HA H 4.62 . 1 314 62 62 GLN HB2 H 2.08 . 2 315 62 62 GLN HB3 H 1.90 . 2 316 62 62 GLN HG2 H 2.34 . 2 317 62 62 GLN CA C 53.54 . 1 318 62 62 GLN CB C 29.15 . 1 319 62 62 GLN CG C 33.34 . 1 320 62 62 GLN N N 119.56 . 1 321 63 63 PRO HA H 4.35 . 1 322 63 63 PRO HB2 H 1.80 . 2 323 63 63 PRO HB3 H 2.20 . 2 324 63 63 PRO HD2 H 3.73 . 2 325 63 63 PRO HD3 H 3.63 . 2 326 63 63 PRO HG2 H 1.92 . 2 327 63 63 PRO HG3 H 1.95 . 2 328 63 63 PRO CA C 63.25 . 1 329 63 63 PRO CB C 32.04 . 1 330 63 63 PRO CD C 50.41 . 1 331 63 63 PRO CG C 27.44 . 1 332 64 64 HIS H H 8.48 . 1 333 64 64 HIS HA H 4.71 . 1 334 64 64 HIS HB2 H 3.29 . 2 335 64 64 HIS HB3 H 3.20 . 2 336 64 64 HIS CA C 55.26 . 1 337 64 64 HIS CB C 29.16 . 1 338 64 64 HIS N N 117.67 . 1 339 65 65 GLY H H 8.36 . 1 340 65 65 GLY CA C 45.50 . 1 341 65 65 GLY N N 109.22 . 1 342 67 67 GLY HA2 H 3.94 . 2 343 67 67 GLY CA C 45.32 . 1 344 68 68 TRP H H 8.10 . 1 345 68 68 TRP HA H 4.62 . 1 346 68 68 TRP HB2 H 3.37 . 2 347 68 68 TRP HB3 H 3.23 . 2 348 68 68 TRP HD1 H 7.27 . 1 349 68 68 TRP HE1 H 10.13 . 1 350 68 68 TRP HE3 H 7.60 . 1 351 68 68 TRP CA C 57.56 . 1 352 68 68 TRP CB C 29.60 . 1 353 68 68 TRP N N 120.52 . 1 354 69 69 GLY H H 8.35 . 1 355 69 69 GLY HA2 H 3.89 . 2 356 69 69 GLY CA C 45.50 . 1 357 69 69 GLY N N 109.85 . 1 358 70 70 GLN H H 7.99 . 1 359 70 70 GLN HA H 4.62 . 1 360 70 70 GLN HB2 H 2.08 . 2 361 70 70 GLN HB3 H 1.90 . 2 362 70 70 GLN HG2 H 2.34 . 2 363 70 70 GLN CA C 53.54 . 1 364 70 70 GLN CB C 29.15 . 1 365 70 70 GLN CG C 33.34 . 1 366 70 70 GLN N N 119.56 . 1 367 74 74 THR H H 8.01 . 1 368 74 74 THR HA H 4.32 . 1 369 74 74 THR HB H 4.22 . 1 370 74 74 THR HG2 H 1.19 . 1 371 74 74 THR CA C 62.18 . 1 372 74 74 THR CB C 69.79 . 1 373 74 74 THR CG2 C 21.74 . 1 374 74 74 THR N N 112.66 . 1 375 75 75 HIS H H 8.44 . 1 376 75 75 HIS HA H 4.72 . 1 377 75 75 HIS HB2 H 3.36 . 2 378 75 75 HIS HB3 H 3.09 . 2 379 75 75 HIS CA C 55.44 . 1 380 75 75 HIS CB C 28.69 . 1 381 75 75 HIS N N 119.56 . 1 382 76 76 ASN H H 8.30 . 1 383 76 76 ASN HA H 4.67 . 1 384 76 76 ASN HB2 H 2.74 . 2 385 76 76 ASN CA C 53.25 . 1 386 76 76 ASN CB C 39.05 . 1 387 76 76 ASN N N 118.87 . 1 388 77 77 GLN H H 8.35 . 1 389 77 77 GLN HA H 4.24 . 1 390 77 77 GLN HB2 H 1.98 . 2 391 77 77 GLN HB3 H 2.12 . 2 392 77 77 GLN HG2 H 2.17 . 2 393 77 77 GLN CA C 56.42 . 1 394 77 77 GLN CB C 29.20 . 1 395 77 77 GLN CG C 33.62 . 1 396 77 77 GLN N N 119.47 . 1 397 78 78 TRP H H 8.08 . 1 398 78 78 TRP HA H 4.68 . 1 399 78 78 TRP HB2 H 3.33 . 2 400 78 78 TRP CA C 57.43 . 1 401 78 78 TRP CB C 29.48 . 1 402 78 78 TRP N N 120.12 . 1 403 79 79 ASN H H 8.10 . 1 404 79 79 ASN HA H 4.71 . 1 405 79 79 ASN HB2 H 2.71 . 2 406 79 79 ASN CA C 52.94 . 1 407 79 79 ASN CB C 39.07 . 1 408 79 79 ASN N N 118.80 . 1 409 80 80 LYS H H 7.91 . 1 410 80 80 LYS HA H 4.53 . 1 411 80 80 LYS HB2 H 1.71 . 2 412 80 80 LYS HB3 H 1.85 . 2 413 80 80 LYS HD2 H 1.72 . 2 414 80 80 LYS HE2 H 3.03 . 2 415 80 80 LYS HG2 H 1.44 . 2 416 80 80 LYS CA C 54.39 . 1 417 80 80 LYS CB C 32.81 . 1 418 80 80 LYS CD C 29.15 . 1 419 80 80 LYS CE C 41.91 . 1 420 80 80 LYS CG C 24.43 . 1 421 80 80 LYS N N 121.48 . 1 422 81 81 PRO HA H 4.50 . 1 423 81 81 PRO HB2 H 1.97 . 2 424 81 81 PRO HB3 H 2.32 . 2 425 81 81 PRO HD2 H 3.76 . 2 426 81 81 PRO HG2 H 2.04 . 2 427 81 81 PRO CA C 63.25 . 1 428 81 81 PRO CB C 32.18 . 1 429 81 81 PRO CD C 50.48 . 1 430 81 81 PRO CG C 27.30 . 1 431 82 82 SER H H 8.27 . 1 432 82 82 SER HA H 4.48 . 1 433 82 82 SER HB2 H 3.89 . 2 434 82 82 SER CA C 58.24 . 1 435 82 82 SER CB C 64.09 . 1 436 82 82 SER N N 115.48 . 1 437 83 83 LYS H H 8.19 . 1 438 83 83 LYS HA H 4.62 . 1 439 83 83 LYS HB2 H 1.84 . 2 440 83 83 LYS HG2 H 1.51 . 2 441 83 83 LYS CA C 54.30 . 1 442 83 83 LYS CB C 32.84 . 1 443 83 83 LYS N N 123.66 . 1 444 84 84 PRO HA H 4.46 . 1 445 84 84 PRO HB2 H 2.32 . 2 446 84 84 PRO HB3 H 1.99 . 2 447 84 84 PRO HD2 H 3.69 . 2 448 84 84 PRO HD3 H 3.81 . 2 449 84 84 PRO HG2 H 2.04 . 2 450 84 84 PRO CA C 63.46 . 1 451 84 84 PRO CB C 32.04 . 1 452 84 84 PRO CD C 50.51 . 1 453 84 84 PRO CG C 27.44 . 1 454 85 85 LYS H H 7.87 . 1 455 85 85 LYS HA H 4.21 . 1 456 85 85 LYS HB2 H 1.90 . 2 457 85 85 LYS HB3 H 1.76 . 2 458 85 85 LYS HD2 H 1.74 . 2 459 85 85 LYS HE2 H 3.06 . 2 460 85 85 LYS HG2 H 1.48 . 2 461 85 85 LYS CA C 57.39 . 1 462 85 85 LYS CB C 34.18 . 1 463 85 85 LYS CD C 29.01 . 1 464 85 85 LYS CG C 24.85 . 1 465 85 85 LYS N N 125.86 . 1 stop_ save_