data_17834 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Syrian hamster prion protein with thiamine ; _BMRB_accession_number 17834 _BMRB_flat_file_name bmr17834.str _Entry_type original _Submission_date 2011-08-05 _Accession_date 2011-08-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution NMR structure of the core syrian hamster prion protein with thiamine' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Perez-Pineiro Rolando . . 2 Bjorndahl Trent C. . 3 Berjanskii Mark . . 4 Hau David . . 5 Li Li . . 6 Huang Alan . . 7 Lee Rose . . 8 Gibbs Ebrima . . 9 Ladner Carol . . 10 'Wei Dong' Ying . . 11 Abera Ashenafi . . 12 Cashman Neil R. . 13 Wishart David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 183 "15N chemical shifts" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-12-22 update BMRB 'update entry citation' 2011-09-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Prion Protein Binds Thiamine' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21848803 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Perez-Pineiro Rolando . . 2 Bjorndahl Trent C. . 3 Berjanskii Mark V. . 4 Hau David . . 5 Li Li . . 6 Huang Alan . . 7 Lee Rose . . 8 Gibbs Ebrima . . 9 Ladner Carol . . 10 Dong 'Ying Wei' . . 11 Abera Ashenafi . . 12 Cashman Neil R. . 13 Wishart David S. . stop_ _Journal_abbreviation 'FEBS J.' _Journal_name_full 'The FEBS journal' _Journal_volume 278 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4002 _Page_last 4014 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'shPrP, Thiamine' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label shPrP $shPrP Thiamine $VB1 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_shPrP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common shPrP _Molecular_mass 12457.871 _Mol_thiol_state 'disulfide bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; LGGYMLGSAMSRPMMHFGND WEDRYYRENMNRYPNQVYYR PVDQYNNQNNFVHDCVNITI KQHTVTTTTKGENFTETDIK IMERVVEQMCTTQYQKESQA YYDG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 35 LEU 2 36 GLY 3 37 GLY 4 38 TYR 5 39 MET 6 40 LEU 7 41 GLY 8 42 SER 9 43 ALA 10 44 MET 11 45 SER 12 46 ARG 13 47 PRO 14 48 MET 15 49 MET 16 50 HIS 17 51 PHE 18 52 GLY 19 53 ASN 20 54 ASP 21 55 TRP 22 56 GLU 23 57 ASP 24 58 ARG 25 59 TYR 26 60 TYR 27 61 ARG 28 62 GLU 29 63 ASN 30 64 MET 31 65 ASN 32 66 ARG 33 67 TYR 34 68 PRO 35 69 ASN 36 70 GLN 37 71 VAL 38 72 TYR 39 73 TYR 40 74 ARG 41 75 PRO 42 76 VAL 43 77 ASP 44 78 GLN 45 79 TYR 46 80 ASN 47 81 ASN 48 82 GLN 49 83 ASN 50 84 ASN 51 85 PHE 52 86 VAL 53 87 HIS 54 88 ASP 55 89 CYS 56 90 VAL 57 91 ASN 58 92 ILE 59 93 THR 60 94 ILE 61 95 LYS 62 96 GLN 63 97 HIS 64 98 THR 65 99 VAL 66 100 THR 67 101 THR 68 102 THR 69 103 THR 70 104 LYS 71 105 GLY 72 106 GLU 73 107 ASN 74 108 PHE 75 109 THR 76 110 GLU 77 111 THR 78 112 ASP 79 113 ILE 80 114 LYS 81 115 ILE 82 116 MET 83 117 GLU 84 118 ARG 85 119 VAL 86 120 VAL 87 121 GLU 88 122 GLN 89 123 MET 90 124 CYS 91 125 THR 92 126 THR 93 127 GLN 94 128 TYR 95 129 GLN 96 130 LYS 97 131 GLU 98 132 SER 99 133 GLN 100 134 ALA 101 135 TYR 102 136 TYR 103 137 ASP 104 138 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17034 shPrP 100.00 162 100.00 100.00 6.46e-72 BMRB 4307 "recombinant Syrian hamster prion protein" 100.00 142 100.00 100.00 1.56e-71 PDB 1B10 "Solution Nmr Structure Of Recombinant Syrian Hamster Prion Protein Rprp(90-231) , 25 Structures" 100.00 142 100.00 100.00 1.56e-71 PDB 2LH8 "Syrian Hamster Prion Protein With Thiamine" 100.00 104 100.00 100.00 2.55e-71 PDB 4YXL "Crystal Structure Of Syrian Hamster Prion Protein Complexed With Pom1 Fab" 100.00 166 100.00 100.00 5.90e-72 GB AAA37090 "scrapie prion, partial [Mesocricetus auratus]" 100.00 243 100.00 100.00 4.14e-71 GB AAA37091 "PrP 33-35-C protein precursor, partial [Mesocricetus auratus]" 100.00 254 100.00 100.00 4.28e-71 GB AAA37092 "prion protein [Mesocricetus auratus]" 100.00 240 100.00 100.00 3.99e-71 GB AAA37093 "PrP 27-30 protein, partial [Mesocricetus auratus]" 100.00 145 100.00 100.00 9.15e-72 GB AAB25731 "PrPSc=scrapie prion protein [hamsters, Syrian golden, brain, Peptide, 254 aa]" 100.00 254 100.00 100.00 4.28e-71 REF XP_005068717 "PREDICTED: major prion protein [Mesocricetus auratus]" 100.00 254 100.00 100.00 4.28e-71 REF XP_012967855 "PREDICTED: major prion protein [Mesocricetus auratus]" 100.00 254 100.00 100.00 4.28e-71 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 4.28e-71 stop_ save_ ############# # Ligands # ############# save_VB1 _Saveframe_category ligand _Mol_type "non-polymer (L-PEPTIDE LINKING)" _Name_common "VB1 (N^6^-[(1R)-2-{[(1S)-1-carboxypropyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine)" _BMRB_code . _PDB_code VB1 _Molecular_mass 349.403 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Aug 19 12:44:07 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? CAV CAV C . 0 . ? C4 C4 C . 0 . ? C7 C7 C . 0 . ? C10 C10 C . 0 . ? N11 N11 N . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? N14 N14 N . 0 . ? O15 O15 O . 0 . ? C16 C16 C . 0 . ? S17 S17 S . 0 . ? O18 O18 O . 0 . ? O19 O19 O . 0 . ? O20 O20 O . 0 . ? N29 N29 N . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? C33 C33 C . 0 . ? O42 O42 O . 0 . ? O43 O43 O . 0 . ? H321 H321 H . 0 . ? H322 H322 H . 0 . ? H323 H323 H . 0 . ? H331 H331 H . 0 . ? H332 H332 H . 0 . ? HAV HAV H . 0 . ? H29 H29 H . 0 . ? H43 H43 H . 0 . ? H12 H12 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H11 H11 H . 0 . ? H17 H17 H . 0 . ? H7C1 H7C1 H . 0 . ? H7C2 H7C2 H . 0 . ? H4C1 H4C1 H . 0 . ? H4C2 H4C2 H . 0 . ? H3C1 H3C1 H . 0 . ? H3C2 H3C2 H . 0 . ? H2 H2 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H19 H19 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C32 C33 ? ? SING C33 CAV ? ? SING CAV C31 ? ? SING CAV N29 ? ? SING C31 O43 ? ? DOUB C31 O42 ? ? SING N29 C13 ? ? DOUB C13 O18 ? ? SING C13 C12 ? ? SING C12 C16 ? ? SING C12 N11 ? ? SING C16 S17 ? ? SING N11 C10 ? ? DOUB C10 O15 ? ? SING C10 C7 ? ? SING C7 C4 ? ? SING C4 C3 ? ? SING C3 C2 ? ? SING C2 C1 ? ? SING C2 N14 ? ? DOUB C1 O20 ? ? SING C1 O19 ? ? SING C32 H321 ? ? SING C32 H322 ? ? SING C32 H323 ? ? SING C33 H331 ? ? SING C33 H332 ? ? SING CAV HAV ? ? SING N29 H29 ? ? SING O43 H43 ? ? SING C12 H12 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING N11 H11 ? ? SING S17 H17 ? ? SING C7 H7C1 ? ? SING C7 H7C2 ? ? SING C4 H4C1 ? ? SING C4 H4C2 ? ? SING C3 H3C1 ? ? SING C3 H3C2 ? ? SING C2 H2 ? ? SING N14 H141 ? ? SING N14 H142 ? ? SING O19 H19 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide shPrP 55 CYS SG shPrP 90 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $shPrP '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 $shPrP 'recombinant technology' . . . B12(DE3) pET15b $VB1 'obtained from a vendor' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '300 M, 350 L, 20 mM KH2PO4, pH 6.2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $shPrP 0.3 mM '[U-100% 15N]' $VB1 10 mM 'natural abundance' KH2PO4 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $shPrP 0.5 mM 'natural abundance' $VB1 12.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $shPrP 0.5 mM 'natural abundance' $VB1 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details 'Biological Sciences' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details NANUC 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_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_1D_STD-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1D STD-TOCSY' _Sample_label $sample_2 save_ save_2D_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 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 temperature 298 . K pH 6.2 . pH pressure 1 . atm 'ionic strength' 0.02 . M 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 water H 1 protons ppm 4.78 internal direct . . . 1.0 'liquid anhydrous ammonia' N 15 protons ppm -379.6 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name shPrP _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 35 1 LEU HA H 4.3900 0.02 1 2 35 1 LEU H H 8.1952 0.02 1 3 35 1 LEU N N 121.7422 0.2 1 4 36 2 GLY H H 8.4825 0.02 1 5 36 2 GLY HA2 H 3.9800 0.02 2 6 36 2 GLY N N 109.9343 0.2 1 7 37 3 GLY H H 8.3480 0.02 1 8 37 3 GLY N N 109.0839 0.2 1 9 38 4 TYR H H 7.8231 0.02 1 10 38 4 TYR HA H 4.4400 0.02 1 11 38 4 TYR N N 118.0865 0.2 1 12 39 5 MET H H 9.0877 0.02 1 13 39 5 MET HA H 4.4900 0.02 1 14 39 5 MET N N 121.4725 0.2 1 15 40 6 LEU H H 8.0300 0.02 1 16 40 6 LEU N N 121.3000 0.2 1 17 41 7 GLY H H 9.2300 0.02 1 18 41 7 GLY HA2 H 3.9700 0.02 2 19 41 7 GLY N N 114.3000 0.2 1 20 42 8 SER H H 8.3080 0.02 1 21 42 8 SER HA H 4.4000 0.02 1 22 42 8 SER N N 113.8177 0.2 1 23 43 9 ALA H H 8.6974 0.02 1 24 43 9 ALA N N 125.7184 0.2 1 25 44 10 MET H H 8.7238 0.02 1 26 44 10 MET HA H 4.7100 0.02 1 27 44 10 MET N N 121.2676 0.2 1 28 45 11 SER H H 8.3960 0.02 1 29 45 11 SER HA H 4.3300 0.02 1 30 45 11 SER N N 116.3745 0.2 1 31 46 12 ARG H H 8.6320 0.02 1 32 46 12 ARG HA H 4.4000 0.02 1 33 46 12 ARG N N 126.1753 0.2 1 34 48 14 MET H H 8.6816 0.02 1 35 48 14 MET HA H 4.7200 0.02 1 36 48 14 MET N N 122.5630 0.2 1 37 49 15 MET H H 7.4360 0.02 1 38 49 15 MET HA H 4.3700 0.02 1 39 49 15 MET N N 122.0596 0.2 1 40 50 16 HIS H H 8.1420 0.02 1 41 50 16 HIS HA H 4.8900 0.02 1 42 50 16 HIS N N 118.9718 0.2 1 43 51 17 PHE H H 10.2551 0.02 1 44 51 17 PHE HA H 4.3400 0.02 1 45 51 17 PHE N N 124.2775 0.2 1 46 52 18 GLY H H 8.9711 0.02 1 47 52 18 GLY HA2 H 3.7400 0.02 2 48 52 18 GLY N N 109.1053 0.2 1 49 53 19 ASN H H 7.2639 0.02 1 50 53 19 ASN HA H 4.8800 0.02 1 51 53 19 ASN N N 114.5304 0.2 1 52 54 20 ASP H H 9.0002 0.02 1 53 54 20 ASP N N 123.3885 0.2 1 54 55 21 TRP H H 8.4557 0.02 1 55 55 21 TRP HA H 4.2600 0.02 1 56 55 21 TRP N N 120.4024 0.2 1 57 56 22 GLU H H 8.0465 0.02 1 58 56 22 GLU N N 120.9159 0.2 1 59 57 23 ASP H H 7.8400 0.02 1 60 57 23 ASP HA H 4.5900 0.02 1 61 57 23 ASP N N 119.3000 0.2 1 62 58 24 ARG H H 8.0195 0.02 1 63 58 24 ARG HA H 3.9700 0.02 1 64 58 24 ARG N N 119.7827 0.2 1 65 59 25 TYR H H 8.3300 0.02 1 66 59 25 TYR N N 121.3000 0.2 1 67 60 26 TYR H H 8.8637 0.02 1 68 60 26 TYR N N 119.7114 0.2 1 69 61 27 ARG H H 7.7312 0.02 1 70 61 27 ARG HA H 3.6600 0.02 1 71 61 27 ARG N N 117.0946 0.2 1 72 62 28 GLU H H 7.8797 0.02 1 73 62 28 GLU HA H 4.0200 0.02 1 74 62 28 GLU N N 115.6828 0.2 1 75 63 29 ASN H H 7.4708 0.02 1 76 63 29 ASN HA H 4.5400 0.02 1 77 63 29 ASN N N 115.7207 0.2 1 78 64 30 MET H H 7.5321 0.02 1 79 64 30 MET N N 118.1864 0.2 1 80 65 31 ASN H H 8.2371 0.02 1 81 65 31 ASN HA H 4.4200 0.02 1 82 65 31 ASN N N 115.6517 0.2 1 83 66 32 ARG H H 8.0417 0.02 1 84 66 32 ARG HA H 4.2700 0.02 1 85 66 32 ARG N N 117.8361 0.2 1 86 67 33 TYR H H 7.3971 0.02 1 87 67 33 TYR HA H 5.0000 0.02 1 88 67 33 TYR N N 120.4638 0.2 1 89 69 35 ASN H H 8.6786 0.02 1 90 69 35 ASN HA H 4.7200 0.02 1 91 69 35 ASN N N 116.5812 0.2 1 92 70 36 GLN H H 7.2991 0.02 1 93 70 36 GLN HA H 4.5500 0.02 1 94 70 36 GLN N N 114.9846 0.2 1 95 71 37 VAL H H 8.4071 0.02 1 96 71 37 VAL HA H 4.9100 0.02 1 97 71 37 VAL N N 112.5861 0.2 1 98 72 38 TYR H H 8.4330 0.02 1 99 72 38 TYR HA H 5.5300 0.02 1 100 72 38 TYR N N 121.4212 0.2 1 101 73 39 TYR H H 8.4682 0.02 1 102 73 39 TYR HA H 4.8200 0.02 1 103 73 39 TYR N N 111.4150 0.2 1 104 74 40 ARG H H 7.9400 0.02 1 105 74 40 ARG HA H 4.6500 0.02 1 106 74 40 ARG N N 120.4000 0.2 1 107 76 42 VAL H H 8.6318 0.02 1 108 76 42 VAL N N 119.1778 0.2 1 109 77 43 ASP H H 8.2000 0.02 1 110 77 43 ASP HA H 4.4000 0.02 1 111 77 43 ASP N N 117.5000 0.2 1 112 78 44 GLN H H 8.1900 0.02 1 113 78 44 GLN HA H 4.1000 0.02 1 114 78 44 GLN N N 117.5000 0.2 1 115 79 45 TYR H H 7.7874 0.02 1 116 79 45 TYR HA H 4.8600 0.02 1 117 79 45 TYR N N 116.8777 0.2 1 118 80 46 ASN H H 9.0331 0.02 1 119 80 46 ASN HA H 4.7600 0.02 1 120 80 46 ASN N N 117.6471 0.2 1 121 81 47 ASN H H 7.5858 0.02 1 122 81 47 ASN HA H 4.7400 0.02 1 123 81 47 ASN N N 113.0035 0.2 1 124 82 48 GLN H H 8.6432 0.02 1 125 82 48 GLN N N 120.8128 0.2 1 126 83 49 ASN H H 8.3819 0.02 1 127 83 49 ASN HA H 4.2900 0.02 1 128 83 49 ASN N N 117.5077 0.2 1 129 84 50 ASN H H 8.4367 0.02 1 130 84 50 ASN HA H 4.5500 0.02 1 131 84 50 ASN N N 117.9888 0.2 1 132 85 51 PHE H H 7.1898 0.02 1 133 85 51 PHE N N 121.3455 0.2 1 134 86 52 VAL H H 8.7267 0.02 1 135 86 52 VAL N N 120.1198 0.2 1 136 87 53 HIS H H 8.4200 0.02 1 137 87 53 HIS HA H 4.3200 0.02 1 138 87 53 HIS N N 116.9000 0.2 1 139 88 54 ASP H H 7.5652 0.02 1 140 88 54 ASP HA H 4.5900 0.02 1 141 88 54 ASP N N 118.5738 0.2 1 142 89 55 CYS H H 8.0783 0.02 1 143 89 55 CYS N N 118.9609 0.2 1 144 90 56 VAL H H 9.1789 0.02 1 145 90 56 VAL HA H 3.6100 0.02 1 146 90 56 VAL N N 125.3706 0.2 1 147 91 57 ASN H H 7.6423 0.02 1 148 91 57 ASN HA H 4.3300 0.02 1 149 91 57 ASN N N 116.5453 0.2 1 150 92 58 ILE H H 8.7901 0.02 1 151 92 58 ILE HA H 3.7200 0.02 1 152 92 58 ILE N N 119.0794 0.2 1 153 93 59 THR H H 8.2690 0.02 1 154 93 59 THR HA H 4.1000 0.02 1 155 93 59 THR N N 118.0261 0.2 1 156 94 60 ILE H H 8.5053 0.02 1 157 94 60 ILE HA H 3.6800 0.02 1 158 94 60 ILE N N 120.8943 0.2 1 159 95 61 LYS H H 8.0800 0.02 1 160 95 61 LYS N N 122.9000 0.2 1 161 96 62 GLN H H 8.4900 0.02 1 162 96 62 GLN HA H 4.0300 0.02 1 163 96 62 GLN N N 116.9000 0.2 1 164 97 63 HIS H H 8.3840 0.02 1 165 97 63 HIS N N 119.0213 0.2 1 166 98 64 THR H H 8.4801 0.02 1 167 98 64 THR HA H 4.1100 0.02 1 168 98 64 THR N N 113.9059 0.2 1 169 99 65 VAL H H 8.0200 0.02 1 170 99 65 VAL HA H 3.9000 0.02 1 171 99 65 VAL N N 123.0000 0.2 1 172 100 66 THR H H 8.1200 0.02 1 173 100 66 THR HA H 4.1600 0.02 1 174 100 66 THR N N 115.1000 0.2 1 175 101 67 THR H H 8.0040 0.02 1 176 101 67 THR HA H 4.0800 0.02 1 177 101 67 THR N N 114.7203 0.2 1 178 102 68 THR H H 8.2009 0.02 1 179 102 68 THR HA H 4.3900 0.02 1 180 102 68 THR N N 117.4840 0.2 1 181 103 69 THR H H 7.9082 0.02 1 182 103 69 THR HA H 4.2000 0.02 1 183 103 69 THR N N 116.2451 0.2 1 184 104 70 LYS H H 7.5110 0.02 1 185 104 70 LYS HA H 4.3900 0.02 1 186 104 70 LYS N N 119.8561 0.2 1 187 105 71 GLY H H 7.9313 0.02 1 188 105 71 GLY HA2 H 3.7900 0.02 2 189 105 71 GLY N N 107.9636 0.2 1 190 106 72 GLU H H 7.4900 0.02 1 191 106 72 GLU HA H 4.2600 0.02 1 192 106 72 GLU N N 120.1000 0.2 1 193 107 73 ASN H H 8.4970 0.02 1 194 107 73 ASN HA H 4.6700 0.02 1 195 107 73 ASN N N 119.3191 0.2 1 196 108 74 PHE H H 8.6978 0.02 1 197 108 74 PHE HA H 5.3000 0.02 1 198 108 74 PHE N N 121.3833 0.2 1 199 109 75 THR H H 9.5920 0.02 1 200 109 75 THR HA H 4.6300 0.02 1 201 109 75 THR N N 115.6248 0.2 1 202 110 76 GLU H H 9.1471 0.02 1 203 110 76 GLU HA H 4.0300 0.02 1 204 110 76 GLU N N 119.8431 0.2 1 205 111 77 THR H H 7.8900 0.02 1 206 111 77 THR HA H 3.8100 0.02 1 207 111 77 THR N N 116.1000 0.2 1 208 112 78 ASP H H 7.5351 0.02 1 209 112 78 ASP HA H 4.6100 0.02 1 210 112 78 ASP N N 119.2930 0.2 1 211 113 79 ILE H H 8.1300 0.02 1 212 113 79 ILE HA H 3.4900 0.02 1 213 113 79 ILE N N 119.0000 0.2 1 214 114 80 LYS H H 7.8400 0.02 1 215 114 80 LYS HA H 4.0300 0.02 1 216 114 80 LYS N N 119.2000 0.2 1 217 115 81 ILE H H 7.9500 0.02 1 218 115 81 ILE HA H 3.5900 0.02 1 219 115 81 ILE N N 119.7000 0.2 1 220 116 82 MET H H 8.8288 0.02 1 221 116 82 MET HA H 3.5200 0.02 1 222 116 82 MET N N 119.2702 0.2 1 223 117 83 GLU H H 8.7098 0.02 1 224 117 83 GLU N N 118.3112 0.2 1 225 118 84 ARG H H 7.1118 0.02 1 226 118 84 ARG HA H 4.1800 0.02 1 227 118 84 ARG N N 117.0150 0.2 1 228 119 85 VAL H H 8.3758 0.02 1 229 119 85 VAL HA H 3.7600 0.02 1 230 119 85 VAL N N 120.6844 0.2 1 231 120 86 VAL H H 9.3452 0.02 1 232 120 86 VAL HA H 3.6800 0.02 1 233 120 86 VAL N N 120.2921 0.2 1 234 121 87 GLU H H 8.0417 0.02 1 235 121 87 GLU N N 121.6001 0.2 1 236 122 88 GLN H H 7.4747 0.02 1 237 122 88 GLN HA H 4.0630 0.02 1 238 122 88 GLN N N 120.1420 0.2 1 239 123 89 MET H H 8.1924 0.02 1 240 123 89 MET HA H 4.1100 0.02 1 241 123 89 MET N N 120.4326 0.2 1 242 124 90 CYS H H 9.4907 0.02 1 243 124 90 CYS N N 118.2829 0.2 1 244 125 91 THR H H 8.2190 0.02 1 245 125 91 THR HA H 3.7700 0.02 1 246 125 91 THR N N 120.2507 0.2 1 247 126 92 THR H H 8.2800 0.02 1 248 126 92 THR HA H 3.9300 0.02 1 249 126 92 THR N N 121.1000 0.2 1 250 127 93 GLN H H 8.5260 0.02 1 251 127 93 GLN HA H 3.6600 0.02 1 252 127 93 GLN N N 122.2345 0.2 1 253 128 94 TYR H H 8.3974 0.02 1 254 128 94 TYR N N 119.5691 0.2 1 255 129 95 GLN H H 7.9600 0.02 1 256 129 95 GLN HA H 3.6800 0.02 1 257 129 95 GLN N N 119.6000 0.2 1 258 130 96 LYS H H 7.8438 0.02 1 259 130 96 LYS HA H 3.9700 0.02 1 260 130 96 LYS N N 119.2007 0.2 1 261 131 97 GLU H H 8.3200 0.02 1 262 131 97 GLU HA H 4.0200 0.02 1 263 131 97 GLU N N 118.0000 0.2 1 264 132 98 SER H H 8.3115 0.02 1 265 132 98 SER HA H 3.9800 0.02 1 266 132 98 SER N N 114.9042 0.2 1 267 133 99 GLN H H 7.6027 0.02 1 268 133 99 GLN HA H 4.1600 0.02 1 269 133 99 GLN N N 120.6313 0.2 1 270 134 100 ALA H H 7.5968 0.02 1 271 134 100 ALA HA H 4.1800 0.02 1 272 134 100 ALA N N 120.8419 0.2 1 273 135 101 TYR H H 7.9065 0.02 1 274 135 101 TYR HA H 4.2900 0.02 1 275 135 101 TYR N N 118.8480 0.2 1 276 136 102 TYR H H 7.9696 0.02 1 277 136 102 TYR HA H 4.3400 0.02 1 278 136 102 TYR N N 119.6126 0.2 1 279 137 103 ASP H H 8.1834 0.02 1 280 137 103 ASP HA H 4.5000 0.02 1 281 137 103 ASP N N 121.1195 0.2 1 282 138 104 GLY H H 7.8769 0.02 1 283 138 104 GLY HA2 H 3.9000 0.02 2 284 138 104 GLY N N 108.0828 0.2 1 stop_ save_