data_15845 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Mouse Prion Protein (121-231) with Mutation S170N ; _BMRB_accession_number 15845 _BMRB_flat_file_name bmr15845.str _Entry_type original _Submission_date 2008-06-30 _Accession_date 2008-06-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Perez Daniel R. . 2 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 396 "13C chemical shifts" 367 "15N chemical shifts" 135 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-26 update BMRB 'complete entry citation' 2008-09-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Structure of the Bank Vole Prion Protein at 20 degrees C Contains a Structured Loop of Residues 165-171' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18773909 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Christen Barbara . . 2 Perez Daniel R. . 3 Hornemann Simone . . 4 Wuthrich Kurt . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 383 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 306 _Page_last 312 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Prion Protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Prion Protein' $Prion_Protein stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Prion_Protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Prion_Protein _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; GSVVGGLGGYMLGSAMSRPM IHFGNDWEDRYYRENMYRYP NQVYYRPVDQYNNQNNFVHD CVNITIKQHTVTTTTKGENF TETDVKMMERVVEQMCVTQY QKESQAYYDGRRSS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 VAL 4 VAL 5 GLY 6 GLY 7 LEU 8 GLY 9 GLY 10 TYR 11 MET 12 LEU 13 GLY 14 SER 15 ALA 16 MET 17 SER 18 ARG 19 PRO 20 MET 21 ILE 22 HIS 23 PHE 24 GLY 25 ASN 26 ASP 27 TRP 28 GLU 29 ASP 30 ARG 31 TYR 32 TYR 33 ARG 34 GLU 35 ASN 36 MET 37 TYR 38 ARG 39 TYR 40 PRO 41 ASN 42 GLN 43 VAL 44 TYR 45 TYR 46 ARG 47 PRO 48 VAL 49 ASP 50 GLN 51 TYR 52 ASN 53 ASN 54 GLN 55 ASN 56 ASN 57 PHE 58 VAL 59 HIS 60 ASP 61 CYS 62 VAL 63 ASN 64 ILE 65 THR 66 ILE 67 LYS 68 GLN 69 HIS 70 THR 71 VAL 72 THR 73 THR 74 THR 75 THR 76 LYS 77 GLY 78 GLU 79 ASN 80 PHE 81 THR 82 GLU 83 THR 84 ASP 85 VAL 86 LYS 87 MET 88 MET 89 GLU 90 ARG 91 VAL 92 VAL 93 GLU 94 GLN 95 MET 96 CYS 97 VAL 98 THR 99 GLN 100 TYR 101 GLN 102 LYS 103 GLU 104 SER 105 GLN 106 ALA 107 TYR 108 TYR 109 ASP 110 GLY 111 ARG 112 ARG 113 SER 114 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 15824 Prion_Protein 99.12 113 97.35 98.23 2.06e-75 BMRB 16071 mPrP90 99.12 144 98.23 100.00 2.18e-77 BMRB 16075 mPrP90_M129V 99.12 141 97.35 100.00 9.62e-77 BMRB 16076 mPrP90_P102L 99.12 141 98.23 100.00 1.63e-77 BMRB 16077 mPrP90_P105L 99.12 141 98.23 100.00 1.63e-77 BMRB 16078 mPrP90_A117V 99.12 142 98.23 100.00 3.27e-77 BMRB 16079 mPrP90_3AV 99.12 142 98.23 100.00 6.49e-77 BMRB 16080 mPrP90_2II 99.12 142 98.23 100.00 2.49e-77 BMRB 16184 mpp_121-231 100.00 114 97.37 98.25 1.67e-76 BMRB 16185 mpp_121-231 100.00 114 98.25 99.12 1.02e-77 BMRB 16722 "mouse prion protein double mutant D167S, N173K" 99.12 113 98.23 99.12 1.29e-76 BMRB 16723 "mouse prion protein double mutant D167S, N173K" 99.12 113 97.35 98.23 7.06e-76 BMRB 17081 "Prion with Y169G mutation" 100.00 114 98.25 99.12 8.13e-77 BMRB 17082 mPrP121-231_F175A 100.00 114 98.25 99.12 4.32e-77 BMRB 17084 prion 100.00 114 99.12 100.00 3.39e-78 BMRB 17174 Mouse_prion 100.00 114 99.12 100.00 3.39e-78 BMRB 17213 entity 100.00 114 98.25 99.12 2.79e-77 BMRB 17758 mPrP(121-232) 100.00 114 99.12 100.00 3.39e-78 BMRB 17759 mPrP(121-232) 100.00 114 97.37 98.25 1.75e-75 PDB 1AG2 "Prion Protein Domain Prp(121-231) From Mouse, Nmr, 2 Minimized Average Structure" 89.47 103 99.02 100.00 4.10e-69 PDB 1XYX "Mouse Prion Protein Fragment 121-231" 98.25 112 99.11 100.00 1.26e-76 PDB 1Y15 "Mouse Prion Protein With Mutation N174t" 98.25 112 98.21 99.11 7.15e-76 PDB 1Y16 "Mouse Prion Protein With Mutations S170n And N174t" 98.25 112 99.11 99.11 1.91e-76 PDB 2K56 "Bank Vole Prion Protein (121-231)" 99.12 113 97.35 98.23 2.06e-75 PDB 2K5O "Mouse Prion Protein (121-231) With Mutation S170n" 100.00 114 100.00 100.00 8.11e-79 PDB 2KFM "Mouse Prion Protein (121-231) With Mutations Y225a And Y226a" 100.00 114 97.37 98.25 1.67e-76 PDB 2KFO "Mouse Prion Protein (121-231) With Mutation V166a" 100.00 114 98.25 99.12 1.02e-77 PDB 2KU5 "Mouse Prion Protein (121-231) With Mutation D167s" 99.12 113 98.23 99.12 1.29e-76 PDB 2KU6 "Mouse Prion Protein (121-231) With Mutations D167s And N173k" 99.12 113 97.35 98.23 7.06e-76 PDB 2L1D "Mouse Prion Protein (121-231) Containing The Substitution Y169g" 100.00 114 98.25 99.12 8.13e-77 PDB 2L1E "Mouse Prion Protein (121-231) Containing The Substitution F175a" 100.00 114 98.25 99.12 4.32e-77 PDB 2L1H "Mouse Prion Protein Fragment 121-231 At 20 C" 100.00 114 99.12 100.00 3.39e-78 PDB 2L39 "Mouse Prion Protein Fragment 121-231 At 37 C" 100.00 114 99.12 100.00 3.39e-78 PDB 2L40 "Mouse Prion Protein (121-231) Containing The Substitution Y169a" 100.00 114 98.25 99.12 2.79e-77 PDB 4H88 "Structure Of Pom1 Fab Fragment Complexed With Mouse Prpc Fragment 120- 230" 97.37 111 98.20 99.10 2.83e-75 PDB 4MA7 "Crystal Structure Of Mouse Prion Protein Complexed With Promazine" 98.25 114 98.21 100.00 1.22e-76 PDB 4MA8 "Crystal Structure Of Mouse Prion Protein Complexed With Chlorpromazine" 98.25 114 98.21 100.00 1.22e-76 DBJ BAA08790 "prion protein [Rattus norvegicus]" 100.00 254 97.37 100.00 1.27e-76 DBJ BAE28320 "unnamed protein product [Mus musculus]" 100.00 254 97.37 100.00 1.09e-76 DBJ BAE28693 "unnamed protein product [Mus musculus]" 100.00 254 97.37 99.12 3.44e-76 DBJ BAE29994 "unnamed protein product [Mus musculus]" 100.00 254 97.37 99.12 4.05e-76 DBJ BAE34221 "unnamed protein product [Mus musculus]" 100.00 254 98.25 100.00 5.92e-77 EMBL CAJ18553 "Prnp [Mus musculus]" 100.00 254 98.25 100.00 5.86e-77 GB AAA37013 "prion protein [Cricetulus sp.]" 100.00 254 97.37 99.12 4.05e-76 GB AAA37014 "prion protein, partial [Cricetulus migratorius]" 100.00 254 97.37 99.12 4.87e-76 GB AAA39996 "prion protein [Mus musculus]" 100.00 254 97.37 100.00 2.92e-76 GB AAA39997 "prion protein [Mus musculus]" 100.00 254 98.25 100.00 5.86e-77 GB AAA39998 "prion protein [Mus musculus]" 100.00 254 97.37 99.12 3.26e-76 PIR B34759 "prion protein - golden hamster" 100.00 254 97.37 99.12 4.87e-76 REF NP_001265185 "major prion protein precursor [Mus musculus]" 100.00 254 98.25 100.00 5.86e-77 REF NP_035300 "major prion protein precursor [Mus musculus]" 100.00 254 98.25 100.00 5.86e-77 REF NP_036763 "major prion protein precursor [Rattus norvegicus]" 100.00 254 97.37 100.00 1.27e-76 REF XP_003499061 "PREDICTED: major prion protein-like [Cricetulus griseus]" 100.00 254 97.37 99.12 4.05e-76 REF XP_006235124 "PREDICTED: major prion protein isoform X1 [Rattus norvegicus]" 100.00 254 97.37 100.00 1.27e-76 SP P04925 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" 100.00 254 98.25 100.00 5.86e-77 SP P13852 "RecName: Full=Major prion protein; Short=PrP; AltName: CD_antigen=CD230; Flags: Precursor" 100.00 254 97.37 100.00 1.27e-76 SP Q60468 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" 100.00 254 97.37 99.12 4.87e-76 SP Q60506 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" 100.00 254 97.37 99.12 4.05e-76 SP Q9Z0T3 "RecName: Full=Major prion protein; Short=PrP; AltName: CD_antigen=CD230; Flags: Precursor" 100.00 254 99.12 100.00 1.17e-77 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Prion_Protein 'house mouse' 10090 Eukaryota Metazoa Mus musculus 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 $Prion_Protein 'recombinant technology' . Escherichia coli . pRSETA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Prion_Protein 0.4 mM '[U-99% 13C; U-99% 15N]' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' 'sodium acetate' 10 mM [U-2H] 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller, Rochus' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ATNOS_CANDID _Saveframe_category software _Name ATHNOS-CANDID _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.0.3 loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2K.2 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $13C_15N save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C_15N save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.01 . M pH 4.5 . pH pressure 1 . atm temperature 298.2 . 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 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $13C_15N stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Prion Protein' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 120 2 SER HA H 4.507 0.020 1 2 120 2 SER CA C 57.438 0.3 1 3 120 2 SER CB C 63.485 0.3 1 4 120 2 SER N N 115.676 0.3 1 5 121 3 VAL HA H 4.098 0.020 1 6 121 3 VAL HB H 1.967 0.020 1 7 121 3 VAL CA C 61.732 0.3 1 8 121 3 VAL CB C 32.266 0.3 1 9 121 3 VAL CG1 C 20.129 0.3 1 10 121 3 VAL CG2 C 20.756 0.3 1 11 121 3 VAL N N 122.167 0.3 1 12 122 4 VAL HA H 4.012 0.020 1 13 122 4 VAL HB H 1.953 0.020 1 14 122 4 VAL CA C 61.878 0.3 1 15 122 4 VAL CB C 32.210 0.3 1 16 122 4 VAL CG1 C 20.350 0.3 1 17 122 4 VAL CG2 C 20.718 0.3 1 18 122 4 VAL N N 124.881 0.3 1 19 123 5 GLY CA C 44.712 0.3 1 20 123 5 GLY N N 113.360 0.3 1 21 124 6 GLY CA C 44.841 0.3 1 22 124 6 GLY N N 108.565 0.3 1 23 125 7 LEU HA H 4.282 0.020 1 24 125 7 LEU HB2 H 1.458 0.020 2 25 125 7 LEU HB3 H 1.535 0.020 2 26 125 7 LEU HG H 1.417 0.020 1 27 125 7 LEU CA C 54.330 0.3 1 28 125 7 LEU CB C 41.993 0.3 1 29 125 7 LEU CD1 C 24.265 0.3 1 30 125 7 LEU CD2 C 23.146 0.3 1 31 125 7 LEU CG C 26.493 0.3 1 32 125 7 LEU N N 121.699 0.3 1 33 126 8 GLY HA2 H 3.816 0.020 1 34 126 8 GLY CA C 45.772 0.3 1 35 126 8 GLY N N 109.797 0.3 1 36 127 9 GLY HA2 H 3.839 0.020 1 37 127 9 GLY CA C 44.652 0.3 1 38 127 9 GLY N N 108.983 0.3 1 39 128 10 TYR HA H 4.359 0.020 1 40 128 10 TYR HB2 H 2.831 0.020 2 41 128 10 TYR HB3 H 2.766 0.020 2 42 128 10 TYR CA C 57.512 0.3 1 43 128 10 TYR CB C 39.651 0.3 1 44 128 10 TYR CD1 C 133.037 0.3 1 45 128 10 TYR CE1 C 118.236 0.3 1 46 128 10 TYR N N 117.707 0.3 1 47 129 11 MET HA H 4.419 0.020 1 48 129 11 MET HB2 H 0.907 0.020 2 49 129 11 MET HB3 H 1.486 0.020 2 50 129 11 MET CA C 53.190 0.3 1 51 129 11 MET CB C 33.963 0.3 1 52 129 11 MET CE C 16.739 0.3 1 53 129 11 MET CG C 31.469 0.3 1 54 129 11 MET N N 121.214 0.3 1 55 130 12 LEU HA H 4.377 0.020 1 56 130 12 LEU HB2 H 0.875 0.020 2 57 130 12 LEU HB3 H 1.509 0.020 2 58 130 12 LEU HG H 1.291 0.020 1 59 130 12 LEU CA C 52.755 0.3 1 60 130 12 LEU CB C 43.055 0.3 1 61 130 12 LEU CD1 C 21.350 0.3 1 62 130 12 LEU CD2 C 25.341 0.3 1 63 130 12 LEU CG C 25.588 0.3 1 64 130 12 LEU N N 121.185 0.3 1 65 131 13 GLY HA2 H 4.340 0.020 1 66 131 13 GLY CA C 44.501 0.3 1 67 131 13 GLY N N 114.961 0.3 1 68 132 14 SER HA H 4.318 0.020 1 69 132 14 SER HB2 H 3.814 0.020 2 70 132 14 SER HB3 H 3.881 0.020 2 71 132 14 SER CA C 57.864 0.3 1 72 132 14 SER CB C 63.447 0.3 1 73 132 14 SER N N 113.579 0.3 1 74 133 15 ALA HA H 4.326 0.020 1 75 133 15 ALA CA C 52.285 0.3 1 76 133 15 ALA CB C 17.984 0.3 1 77 133 15 ALA N N 125.382 0.3 1 78 134 16 MET HA H 4.652 0.020 1 79 134 16 MET HB2 H 1.963 0.020 2 80 134 16 MET HB3 H 1.894 0.020 2 81 134 16 MET HG2 H 2.449 0.020 2 82 134 16 MET HG3 H 2.360 0.020 2 83 134 16 MET CA C 53.372 0.3 1 84 134 16 MET CB C 36.216 0.3 1 85 134 16 MET CE C 17.456 0.3 1 86 134 16 MET CG C 31.033 0.3 1 87 134 16 MET N N 121.373 0.3 1 88 135 17 SER HA H 4.247 0.020 1 89 135 17 SER HB2 H 3.744 0.020 2 90 135 17 SER HB3 H 3.661 0.020 2 91 135 17 SER CA C 58.094 0.3 1 92 135 17 SER CB C 62.486 0.3 1 93 135 17 SER N N 115.954 0.3 1 94 136 18 ARG HA H 4.290 0.020 1 95 136 18 ARG HD2 H 2.972 0.020 2 96 136 18 ARG HD3 H 2.863 0.020 2 97 136 18 ARG HE H 6.773 0.020 1 98 136 18 ARG CA C 54.174 0.3 1 99 136 18 ARG CB C 28.325 0.3 1 100 136 18 ARG CD C 43.419 0.3 1 101 136 18 ARG CG C 28.912 0.3 1 102 136 18 ARG N N 126.277 0.3 1 103 136 18 ARG NE N 85.877 0.3 1 104 137 19 PRO HA H 4.331 0.020 1 105 137 19 PRO HB2 H 1.677 0.020 2 106 137 19 PRO HB3 H 2.140 0.020 2 107 137 19 PRO HD2 H 3.555 0.020 2 108 137 19 PRO HD3 H 3.828 0.020 2 109 137 19 PRO HG2 H 1.919 0.020 2 110 137 19 PRO HG3 H 1.933 0.020 2 111 137 19 PRO CA C 61.673 0.3 1 112 137 19 PRO CB C 31.785 0.3 1 113 137 19 PRO CD C 49.965 0.3 1 114 137 19 PRO CG C 26.756 0.3 1 115 138 20 MET HA H 4.775 0.020 1 116 138 20 MET HG2 H 2.593 0.020 2 117 138 20 MET HG3 H 2.249 0.020 2 118 138 20 MET CA C 53.481 0.3 1 119 138 20 MET CB C 29.751 0.3 1 120 138 20 MET CE C 16.059 0.3 1 121 138 20 MET CG C 31.355 0.3 1 122 138 20 MET N N 122.027 0.3 1 123 139 21 ILE HA H 3.738 0.020 1 124 139 21 ILE HB H 0.708 0.020 1 125 139 21 ILE HG12 H 0.793 0.020 2 126 139 21 ILE HG13 H 0.633 0.020 2 127 139 21 ILE CA C 58.868 0.3 1 128 139 21 ILE CB C 38.472 0.3 1 129 139 21 ILE CD1 C 12.086 0.3 1 130 139 21 ILE CG1 C 26.096 0.3 1 131 139 21 ILE CG2 C 16.738 0.3 1 132 139 21 ILE N N 124.457 0.3 1 133 140 22 HIS HA H 4.821 0.020 1 134 140 22 HIS HB2 H 3.195 0.020 2 135 140 22 HIS HB3 H 2.856 0.020 2 136 140 22 HIS HD2 H 7.138 0.020 1 137 140 22 HIS HE1 H 8.487 0.020 1 138 140 22 HIS CA C 53.412 0.3 1 139 140 22 HIS CB C 28.954 0.3 1 140 140 22 HIS CD2 C 119.832 0.3 1 141 140 22 HIS CE1 C 136.371 0.3 1 142 140 22 HIS N N 121.758 0.3 1 143 141 23 PHE HA H 4.170 0.020 1 144 141 23 PHE HB2 H 2.692 0.020 2 145 141 23 PHE HB3 H 3.206 0.020 2 146 141 23 PHE HZ H 6.661 0.020 1 147 141 23 PHE CA C 59.053 0.3 1 148 141 23 PHE CB C 40.315 0.3 1 149 141 23 PHE CD1 C 132.082 0.3 1 150 141 23 PHE CE1 C 131.184 0.3 1 151 141 23 PHE CZ C 129.138 0.3 1 152 141 23 PHE N N 124.700 0.3 1 153 142 24 GLY HA2 H 4.023 0.020 1 154 142 24 GLY CA C 45.211 0.3 1 155 142 24 GLY N N 108.915 0.3 1 156 143 25 ASN HA H 4.793 0.020 1 157 143 25 ASN HD21 H 7.493 0.020 1 158 143 25 ASN HD22 H 7.322 0.020 1 159 143 25 ASN CA C 51.931 0.3 1 160 143 25 ASN CB C 41.028 0.3 1 161 143 25 ASN N N 114.402 0.3 1 162 143 25 ASN ND2 N 115.710 0.3 1 163 144 26 ASP HA H 4.351 0.020 1 164 144 26 ASP CA C 57.295 0.3 1 165 144 26 ASP CB C 40.514 0.3 1 166 144 26 ASP N N 123.380 0.3 1 167 145 27 TRP HA H 4.145 0.020 1 168 145 27 TRP HD1 H 7.254 0.020 1 169 145 27 TRP HE1 H 10.136 0.020 1 170 145 27 TRP HE3 H 7.274 0.020 1 171 145 27 TRP HH2 H 6.813 0.020 1 172 145 27 TRP HZ2 H 7.349 0.020 1 173 145 27 TRP HZ3 H 6.638 0.020 1 174 145 27 TRP CA C 61.170 0.3 1 175 145 27 TRP CB C 27.803 0.3 1 176 145 27 TRP CD1 C 127.624 0.3 1 177 145 27 TRP CE3 C 120.617 0.3 1 178 145 27 TRP CH2 C 124.896 0.3 1 179 145 27 TRP CZ2 C 114.778 0.3 1 180 145 27 TRP CZ3 C 121.019 0.3 1 181 145 27 TRP N N 120.404 0.3 1 182 145 27 TRP NE1 N 129.295 0.3 1 183 146 28 GLU HA H 3.360 0.020 1 184 146 28 GLU HB2 H 1.742 0.020 2 185 146 28 GLU HB3 H 1.178 0.020 2 186 146 28 GLU HG2 H 2.036 0.020 2 187 146 28 GLU HG3 H 1.507 0.020 2 188 146 28 GLU CA C 59.250 0.3 1 189 146 28 GLU CB C 29.001 0.3 1 190 146 28 GLU CG C 36.710 0.3 1 191 146 28 GLU N N 120.286 0.3 1 192 147 29 ASP HA H 4.583 0.020 1 193 147 29 ASP HB2 H 2.750 0.020 2 194 147 29 ASP HB3 H 2.829 0.020 2 195 147 29 ASP CA C 57.914 0.3 1 196 147 29 ASP CB C 39.985 0.3 1 197 147 29 ASP N N 118.953 0.3 1 198 148 30 ARG HA H 3.880 0.020 1 199 148 30 ARG HE H 7.358 0.020 1 200 148 30 ARG HG2 H 1.637 0.020 2 201 148 30 ARG HG3 H 1.396 0.020 2 202 148 30 ARG CA C 59.068 0.3 1 203 148 30 ARG CB C 29.311 0.3 1 204 148 30 ARG CD C 42.944 0.3 1 205 148 30 ARG CG C 27.207 0.3 1 206 148 30 ARG N N 119.882 0.3 1 207 148 30 ARG NE N 85.455 0.3 1 208 149 31 TYR HA H 3.646 0.020 1 209 149 31 TYR HB2 H 2.591 0.020 2 210 149 31 TYR HB3 H 2.230 0.020 2 211 149 31 TYR CA C 61.655 0.3 1 212 149 31 TYR CB C 37.743 0.3 1 213 149 31 TYR CD1 C 133.794 0.3 1 214 149 31 TYR CE1 C 118.189 0.3 1 215 149 31 TYR N N 120.833 0.3 1 216 150 32 TYR HA H 3.991 0.020 1 217 150 32 TYR HB2 H 3.461 0.020 2 218 150 32 TYR HB3 H 3.120 0.020 2 219 150 32 TYR CA C 62.499 0.3 1 220 150 32 TYR CB C 37.985 0.3 1 221 150 32 TYR CD1 C 133.600 0.3 1 222 150 32 TYR CE1 C 118.362 0.3 1 223 150 32 TYR N N 120.292 0.3 1 224 151 33 ARG HA H 3.767 0.020 1 225 151 33 ARG HB2 H 1.870 0.020 2 226 151 33 ARG HB3 H 1.943 0.020 2 227 151 33 ARG HD2 H 3.262 0.020 2 228 151 33 ARG HD3 H 3.188 0.020 2 229 151 33 ARG HE H 7.376 0.020 1 230 151 33 ARG HG2 H 1.900 0.020 2 231 151 33 ARG HG3 H 1.664 0.020 2 232 151 33 ARG CA C 59.365 0.3 1 233 151 33 ARG CB C 29.400 0.3 1 234 151 33 ARG CD C 43.030 0.3 1 235 151 33 ARG CG C 27.828 0.3 1 236 151 33 ARG N N 117.178 0.3 1 237 151 33 ARG NE N 85.148 0.3 1 238 152 34 GLU HA H 4.007 0.020 1 239 152 34 GLU HG2 H 2.358 0.020 2 240 152 34 GLU HG3 H 2.149 0.020 2 241 152 34 GLU CA C 57.118 0.3 1 242 152 34 GLU CB C 29.315 0.3 1 243 152 34 GLU CG C 35.381 0.3 1 244 152 34 GLU N N 115.319 0.3 1 245 153 35 ASN HA H 4.412 0.020 1 246 153 35 ASN HB2 H 2.147 0.020 2 247 153 35 ASN HB3 H 2.050 0.020 2 248 153 35 ASN HD21 H 6.641 0.020 1 249 153 35 ASN HD22 H 6.420 0.020 1 250 153 35 ASN CA C 54.286 0.3 1 251 153 35 ASN CB C 40.740 0.3 1 252 153 35 ASN N N 115.199 0.3 1 253 153 35 ASN ND2 N 116.591 0.3 1 254 154 36 MET HA H 3.370 0.020 1 255 154 36 MET HB2 H 1.478 0.020 2 256 154 36 MET HB3 H 1.178 0.020 2 257 154 36 MET HG2 H 2.183 0.020 2 258 154 36 MET HG3 H 1.689 0.020 2 259 154 36 MET CA C 58.586 0.3 1 260 154 36 MET CB C 30.116 0.3 1 261 154 36 MET CE C 16.904 0.3 1 262 154 36 MET CG C 29.694 0.3 1 263 154 36 MET N N 118.168 0.3 1 264 155 37 TYR HA H 4.050 0.020 1 265 155 37 TYR HB2 H 2.849 0.020 2 266 155 37 TYR HB3 H 2.911 0.020 2 267 155 37 TYR CA C 58.806 0.3 1 268 155 37 TYR CB C 35.723 0.3 1 269 155 37 TYR CD1 C 133.311 0.3 1 270 155 37 TYR CE1 C 118.531 0.3 1 271 155 37 TYR N N 116.154 0.3 1 272 156 38 ARG HA H 3.944 0.020 1 273 156 38 ARG HB2 H 1.241 0.020 2 274 156 38 ARG HB3 H 1.871 0.020 2 275 156 38 ARG HD2 H 3.107 0.020 2 276 156 38 ARG HD3 H 2.980 0.020 2 277 156 38 ARG HE H 7.202 0.020 1 278 156 38 ARG HG2 H 1.178 0.020 2 279 156 38 ARG HG3 H 0.538 0.020 2 280 156 38 ARG HH21 H 6.343 0.020 1 281 156 38 ARG CA C 55.770 0.3 1 282 156 38 ARG CB C 30.164 0.3 1 283 156 38 ARG CD C 43.872 0.3 1 284 156 38 ARG CG C 26.879 0.3 1 285 156 38 ARG N N 118.443 0.3 1 286 156 38 ARG NE N 84.905 0.3 1 287 157 39 TYR HA H 4.936 0.020 1 288 157 39 TYR CA C 52.292 0.3 1 289 157 39 TYR CB C 34.648 0.3 1 290 157 39 TYR CD1 C 131.458 0.3 1 291 157 39 TYR CE1 C 117.323 0.3 1 292 157 39 TYR N N 120.426 0.3 1 293 158 40 PRO HA H 4.343 0.020 1 294 158 40 PRO HB2 H 1.613 0.020 2 295 158 40 PRO HB3 H 2.334 0.020 2 296 158 40 PRO HD2 H 3.097 0.020 2 297 158 40 PRO HD3 H 3.284 0.020 2 298 158 40 PRO HG2 H 1.478 0.020 2 299 158 40 PRO HG3 H 1.253 0.020 2 300 158 40 PRO CA C 62.916 0.3 1 301 158 40 PRO CB C 31.899 0.3 1 302 158 40 PRO CD C 49.267 0.3 1 303 158 40 PRO CG C 26.605 0.3 1 304 159 41 ASN HA H 4.637 0.020 1 305 159 41 ASN HB2 H 3.610 0.020 2 306 159 41 ASN HB3 H 2.304 0.020 2 307 159 41 ASN HD21 H 7.407 0.020 1 308 159 41 ASN HD22 H 6.714 0.020 1 309 159 41 ASN CA C 50.946 0.3 1 310 159 41 ASN CB C 37.690 0.3 1 311 159 41 ASN N N 115.630 0.3 1 312 159 41 ASN ND2 N 108.996 0.3 1 313 160 42 GLN HA H 4.498 0.020 1 314 160 42 GLN HB2 H 1.876 0.020 2 315 160 42 GLN HB3 H 1.610 0.020 2 316 160 42 GLN HE21 H 7.811 0.020 1 317 160 42 GLN HE22 H 6.905 0.020 1 318 160 42 GLN HG2 H 2.103 0.020 2 319 160 42 GLN HG3 H 1.940 0.020 2 320 160 42 GLN CA C 53.615 0.3 1 321 160 42 GLN CB C 33.178 0.3 1 322 160 42 GLN CG C 33.646 0.3 1 323 160 42 GLN N N 113.906 0.3 1 324 160 42 GLN NE2 N 112.580 0.3 1 325 161 43 VAL HA H 4.832 0.020 1 326 161 43 VAL HB H 2.508 0.020 1 327 161 43 VAL CA C 58.095 0.3 1 328 161 43 VAL CB C 33.511 0.3 1 329 161 43 VAL CG1 C 23.325 0.3 1 330 161 43 VAL CG2 C 17.763 0.3 1 331 161 43 VAL N N 112.859 0.3 1 332 162 44 TYR HA H 5.479 0.020 1 333 162 44 TYR HB2 H 2.509 0.020 2 334 162 44 TYR HB3 H 2.473 0.020 2 335 162 44 TYR CA C 56.277 0.3 1 336 162 44 TYR CB C 41.495 0.3 1 337 162 44 TYR CD1 C 133.117 0.3 1 338 162 44 TYR CE1 C 118.286 0.3 1 339 162 44 TYR N N 121.148 0.3 1 340 163 45 TYR HA H 4.758 0.020 1 341 163 45 TYR HB2 H 2.769 0.020 2 342 163 45 TYR HB3 H 2.607 0.020 2 343 163 45 TYR CA C 55.384 0.3 1 344 163 45 TYR CB C 39.748 0.3 1 345 163 45 TYR CD1 C 134.100 0.3 1 346 163 45 TYR CE1 C 117.816 0.3 1 347 163 45 TYR N N 110.983 0.3 1 348 164 46 ARG HA H 4.554 0.020 1 349 164 46 ARG HB2 H 1.776 0.020 2 350 164 46 ARG HB3 H 1.593 0.020 2 351 164 46 ARG HD2 H 2.736 0.020 2 352 164 46 ARG HD3 H 2.782 0.020 2 353 164 46 ARG HG2 H 0.870 0.020 2 354 164 46 ARG HG3 H 1.020 0.020 2 355 164 46 ARG CA C 52.972 0.3 1 356 164 46 ARG CB C 29.527 0.3 1 357 164 46 ARG CD C 43.141 0.3 1 358 164 46 ARG CG C 27.393 0.3 1 359 164 46 ARG N N 120.366 0.3 1 360 165 47 PRO HA H 4.494 0.020 1 361 165 47 PRO HB2 H 1.916 0.020 2 362 165 47 PRO HB3 H 2.399 0.020 2 363 165 47 PRO HD2 H 3.575 0.020 2 364 165 47 PRO HD3 H 3.336 0.020 2 365 165 47 PRO HG2 H 2.052 0.020 2 366 165 47 PRO HG3 H 1.923 0.020 2 367 165 47 PRO CA C 62.955 0.3 1 368 165 47 PRO CB C 32.107 0.3 1 369 165 47 PRO CD C 49.495 0.3 1 370 165 47 PRO CG C 27.828 0.3 1 371 166 48 VAL HA H 4.143 0.020 1 372 166 48 VAL HB H 1.924 0.020 1 373 166 48 VAL CA C 64.969 0.3 1 374 166 48 VAL CB C 31.850 0.3 1 375 166 48 VAL CG1 C 21.100 0.3 1 376 166 48 VAL CG2 C 21.239 0.3 1 377 166 48 VAL N N 119.067 0.3 1 378 167 49 ASP HA H 4.355 0.020 1 379 167 49 ASP HB2 H 2.821 0.020 2 380 167 49 ASP HB3 H 2.360 0.020 2 381 167 49 ASP CA C 53.679 0.3 1 382 167 49 ASP CB C 38.624 0.3 1 383 167 49 ASP N N 117.336 0.3 1 384 168 50 GLN HA H 4.004 0.020 1 385 168 50 GLN HB2 H 1.818 0.020 2 386 168 50 GLN HB3 H 1.640 0.020 2 387 168 50 GLN HE21 H 7.513 0.020 1 388 168 50 GLN HE22 H 6.722 0.020 1 389 168 50 GLN CA C 55.199 0.3 1 390 168 50 GLN CB C 26.900 0.3 1 391 168 50 GLN CG C 33.749 0.3 1 392 168 50 GLN N N 117.488 0.3 1 393 168 50 GLN NE2 N 112.588 0.3 1 394 169 51 TYR HA H 4.777 0.020 1 395 169 51 TYR HB2 H 3.207 0.020 2 396 169 51 TYR HB3 H 2.971 0.020 2 397 169 51 TYR CA C 56.531 0.3 1 398 169 51 TYR CB C 41.555 0.3 1 399 169 51 TYR CD1 C 134.180 0.3 1 400 169 51 TYR CE1 C 118.793 0.3 1 401 169 51 TYR N N 116.925 0.3 1 402 170 52 ASN HA H 4.750 0.020 1 403 170 52 ASN HB2 H 2.875 0.020 2 404 170 52 ASN HB3 H 2.811 0.020 2 405 170 52 ASN HD21 H 7.546 0.020 1 406 170 52 ASN HD22 H 6.754 0.020 1 407 170 52 ASN CA C 52.701 0.3 1 408 170 52 ASN CB C 38.359 0.3 1 409 170 52 ASN N N 117.119 0.3 1 410 170 52 ASN ND2 N 111.886 0.3 1 411 171 53 ASN HA H 4.655 0.020 1 412 171 53 ASN HB2 H 3.015 0.020 2 413 171 53 ASN HB3 H 2.891 0.020 2 414 171 53 ASN HD21 H 7.515 0.020 1 415 171 53 ASN HD22 H 6.649 0.020 1 416 171 53 ASN CA C 52.114 0.3 1 417 171 53 ASN CB C 39.670 0.3 1 418 171 53 ASN N N 113.184 0.3 1 419 171 53 ASN ND2 N 113.391 0.3 1 420 172 54 GLN HA H 2.787 0.020 1 421 172 54 GLN HB2 H 1.470 0.020 2 422 172 54 GLN HB3 H 1.571 0.020 2 423 172 54 GLN HE21 H 7.098 0.020 1 424 172 54 GLN HE22 H 6.774 0.020 1 425 172 54 GLN HG2 H 1.693 0.020 2 426 172 54 GLN HG3 H 1.038 0.020 2 427 172 54 GLN CA C 58.204 0.3 1 428 172 54 GLN CB C 28.742 0.3 1 429 172 54 GLN CG C 32.930 0.3 1 430 172 54 GLN N N 120.629 0.3 1 431 172 54 GLN NE2 N 111.441 0.3 1 432 173 55 ASN HA H 4.134 0.020 1 433 173 55 ASN HB2 H 2.561 0.020 2 434 173 55 ASN HB3 H 2.671 0.020 2 435 173 55 ASN HD21 H 7.508 0.020 1 436 173 55 ASN HD22 H 6.878 0.020 1 437 173 55 ASN CA C 55.845 0.3 1 438 173 55 ASN CB C 37.264 0.3 1 439 173 55 ASN N N 117.349 0.3 1 440 173 55 ASN ND2 N 112.725 0.3 1 441 174 56 ASN HA H 4.503 0.020 1 442 174 56 ASN HB2 H 2.870 0.020 2 443 174 56 ASN HB3 H 3.122 0.020 2 444 174 56 ASN HD21 H 7.070 0.020 1 445 174 56 ASN HD22 H 7.925 0.020 1 446 174 56 ASN CA C 55.443 0.3 1 447 174 56 ASN CB C 37.729 0.3 1 448 174 56 ASN N N 118.278 0.3 1 449 174 56 ASN ND2 N 112.089 0.3 1 450 175 57 PHE HA H 2.720 0.020 1 451 175 57 PHE HB2 H 2.375 0.020 2 452 175 57 PHE HB3 H 2.989 0.020 2 453 175 57 PHE HZ H 7.049 0.020 1 454 175 57 PHE CA C 60.486 0.3 1 455 175 57 PHE CB C 38.086 0.3 1 456 175 57 PHE CD1 C 129.267 0.3 1 457 175 57 PHE CE1 C 132.392 0.3 1 458 175 57 PHE CZ C 134.261 0.3 1 459 175 57 PHE N N 121.474 0.3 1 460 176 58 VAL HA H 3.327 0.020 1 461 176 58 VAL HB H 2.095 0.020 1 462 176 58 VAL CA C 67.044 0.3 1 463 176 58 VAL CB C 31.552 0.3 1 464 176 58 VAL CG1 C 21.289 0.3 1 465 176 58 VAL CG2 C 24.014 0.3 1 466 176 58 VAL N N 120.133 0.3 1 467 177 59 HIS HA H 4.213 0.020 1 468 177 59 HIS HD2 H 7.307 0.020 1 469 177 59 HIS HE1 H 8.110 0.020 1 470 177 59 HIS CA C 58.656 0.3 1 471 177 59 HIS CB C 27.801 0.3 1 472 177 59 HIS CD2 C 120.271 0.3 1 473 177 59 HIS CE1 C 138.127 0.3 1 474 177 59 HIS N N 116.516 0.3 1 475 178 60 ASP HA H 4.485 0.020 1 476 178 60 ASP CA C 56.633 0.3 1 477 178 60 ASP CB C 40.418 0.3 1 478 178 60 ASP N N 118.620 0.3 1 479 179 61 CYS HA H 4.623 0.020 1 480 179 61 CYS HB2 H 3.151 0.020 2 481 179 61 CYS HB3 H 2.757 0.020 2 482 179 61 CYS CA C 58.119 0.3 1 483 179 61 CYS CB C 40.215 0.3 1 484 179 61 CYS N N 119.533 0.3 1 485 180 62 VAL HA H 3.557 0.020 1 486 180 62 VAL HB H 2.066 0.020 1 487 180 62 VAL CA C 65.557 0.3 1 488 180 62 VAL CB C 31.521 0.3 1 489 180 62 VAL CG1 C 21.312 0.3 1 490 180 62 VAL CG2 C 23.208 0.3 1 491 180 62 VAL N N 124.562 0.3 1 492 181 63 ASN HA H 4.224 0.020 1 493 181 63 ASN HB2 H 2.781 0.020 2 494 181 63 ASN HB3 H 2.701 0.020 2 495 181 63 ASN HD21 H 7.562 0.020 1 496 181 63 ASN HD22 H 6.687 0.020 1 497 181 63 ASN CA C 56.040 0.3 1 498 181 63 ASN CB C 38.305 0.3 1 499 181 63 ASN N N 116.397 0.3 1 500 181 63 ASN ND2 N 111.834 0.3 1 501 182 64 ILE HA H 3.632 0.020 1 502 182 64 ILE HB H 1.493 0.020 1 503 182 64 ILE CA C 61.873 0.3 1 504 182 64 ILE CB C 36.076 0.3 1 505 182 64 ILE CD1 C 10.937 0.3 1 506 182 64 ILE CG1 C 27.076 0.3 1 507 182 64 ILE CG2 C 17.901 0.3 1 508 182 64 ILE N N 118.843 0.3 1 509 183 65 THR HA H 3.970 0.020 1 510 183 65 THR HB H 4.399 0.020 1 511 183 65 THR HG1 H 6.313 0.020 1 512 183 65 THR CA C 68.362 0.3 1 513 183 65 THR CB C 67.732 0.3 1 514 183 65 THR CG2 C 21.892 0.3 1 515 183 65 THR N N 118.004 0.3 1 516 184 66 ILE HA H 3.628 0.020 1 517 184 66 ILE HB H 2.000 0.020 1 518 184 66 ILE HG12 H 1.733 0.020 2 519 184 66 ILE HG13 H 1.131 0.020 2 520 184 66 ILE CA C 65.144 0.3 1 521 184 66 ILE CB C 36.277 0.3 1 522 184 66 ILE CD1 C 12.532 0.3 1 523 184 66 ILE CG1 C 29.288 0.3 1 524 184 66 ILE CG2 C 16.410 0.3 1 525 184 66 ILE N N 120.715 0.3 1 526 185 67 LYS HA H 3.972 0.020 1 527 185 67 LYS HG2 H 1.391 0.020 2 528 185 67 LYS HG3 H 1.304 0.020 2 529 185 67 LYS CA C 59.355 0.3 1 530 185 67 LYS CB C 31.608 0.3 1 531 185 67 LYS CD C 28.884 0.3 1 532 185 67 LYS CE C 41.491 0.3 1 533 185 67 LYS CG C 24.566 0.3 1 534 185 67 LYS N N 122.635 0.3 1 535 186 68 GLN HA H 3.944 0.020 1 536 186 68 GLN HB2 H 1.880 0.020 2 537 186 68 GLN HB3 H 1.780 0.020 2 538 186 68 GLN HE21 H 6.617 0.020 1 539 186 68 GLN HE22 H 6.656 0.020 1 540 186 68 GLN HG2 H 1.988 0.020 2 541 186 68 GLN HG3 H 1.438 0.020 2 542 186 68 GLN CA C 56.953 0.3 1 543 186 68 GLN CB C 27.707 0.3 1 544 186 68 GLN CG C 32.929 0.3 1 545 186 68 GLN N N 116.167 0.3 1 546 186 68 GLN NE2 N 109.997 0.3 1 547 187 69 HIS HA H 4.524 0.020 1 548 187 69 HIS HD2 H 7.167 0.020 1 549 187 69 HIS HE1 H 8.546 0.020 1 550 187 69 HIS CA C 58.000 0.3 1 551 187 69 HIS CB C 29.745 0.3 1 552 187 69 HIS CD2 C 118.919 0.3 1 553 187 69 HIS CE1 C 136.387 0.3 1 554 187 69 HIS N N 117.642 0.3 1 555 188 70 THR HA H 4.136 0.020 1 556 188 70 THR HB H 4.331 0.020 1 557 188 70 THR CA C 64.293 0.3 1 558 188 70 THR CB C 68.683 0.3 1 559 188 70 THR CG2 C 21.171 0.3 1 560 188 70 THR N N 113.636 0.3 1 561 189 71 VAL HA H 3.940 0.020 1 562 189 71 VAL HB H 2.121 0.020 1 563 189 71 VAL CA C 64.161 0.3 1 564 189 71 VAL CB C 31.659 0.3 1 565 189 71 VAL CG1 C 20.673 0.3 1 566 189 71 VAL CG2 C 21.052 0.3 1 567 189 71 VAL N N 121.870 0.3 1 568 190 72 THR HA H 4.175 0.020 1 569 190 72 THR HB H 4.182 0.020 1 570 190 72 THR CA C 63.229 0.3 1 571 190 72 THR CB C 68.931 0.3 1 572 190 72 THR CG2 C 21.305 0.3 1 573 190 72 THR N N 115.178 0.3 1 574 191 73 THR HA H 4.157 0.020 1 575 191 73 THR HB H 4.095 0.020 1 576 191 73 THR CA C 63.157 0.3 1 577 191 73 THR CB C 68.600 0.3 1 578 191 73 THR CG2 C 21.119 0.3 1 579 191 73 THR N N 114.859 0.3 1 580 192 74 THR HA H 4.303 0.020 1 581 192 74 THR HB H 4.279 0.020 1 582 192 74 THR CA C 63.177 0.3 1 583 192 74 THR CB C 68.716 0.3 1 584 192 74 THR CG2 C 21.154 0.3 1 585 192 74 THR N N 116.281 0.3 1 586 193 75 THR HA H 4.165 0.020 1 587 193 75 THR HB H 4.197 0.020 1 588 193 75 THR CA C 62.966 0.3 1 589 193 75 THR CB C 68.725 0.3 1 590 193 75 THR CG2 C 21.428 0.3 1 591 193 75 THR N N 115.997 0.3 1 592 194 76 LYS HA H 4.252 0.020 1 593 194 76 LYS HB2 H 1.848 0.020 2 594 194 76 LYS HB3 H 1.735 0.020 2 595 194 76 LYS HG2 H 1.420 0.020 2 596 194 76 LYS HG3 H 1.364 0.020 2 597 194 76 LYS CA C 55.955 0.3 1 598 194 76 LYS CB C 32.023 0.3 1 599 194 76 LYS CD C 28.682 0.3 1 600 194 76 LYS CE C 41.595 0.3 1 601 194 76 LYS CG C 24.439 0.3 1 602 194 76 LYS N N 121.290 0.3 1 603 195 77 GLY HA2 H 3.962 0.020 1 604 195 77 GLY CA C 44.953 0.3 1 605 195 77 GLY N N 109.052 0.3 1 606 196 78 GLU HA H 4.171 0.020 1 607 196 78 GLU HG2 H 2.018 0.020 2 608 196 78 GLU HG3 H 2.064 0.020 2 609 196 78 GLU CA C 55.176 0.3 1 610 196 78 GLU CB C 30.023 0.3 1 611 196 78 GLU CG C 34.751 0.3 1 612 196 78 GLU N N 119.913 0.3 1 613 197 79 ASN HA H 4.581 0.020 1 614 197 79 ASN HB2 H 2.629 0.020 2 615 197 79 ASN HB3 H 2.554 0.020 2 616 197 79 ASN HD21 H 7.462 0.020 1 617 197 79 ASN HD22 H 6.756 0.020 1 618 197 79 ASN CA C 52.324 0.3 1 619 197 79 ASN CB C 39.498 0.3 1 620 197 79 ASN N N 119.794 0.3 1 621 197 79 ASN ND2 N 112.946 0.3 1 622 198 80 PHE HA H 5.169 0.020 1 623 198 80 PHE HB2 H 2.907 0.020 2 624 198 80 PHE HB3 H 3.094 0.020 2 625 198 80 PHE CA C 56.195 0.3 1 626 198 80 PHE CB C 39.578 0.3 1 627 198 80 PHE CD1 C 130.089 0.3 1 628 198 80 PHE CE1 C 131.489 0.3 1 629 198 80 PHE N N 121.852 0.3 1 630 199 81 THR HA H 4.540 0.020 1 631 199 81 THR HB H 4.741 0.020 1 632 199 81 THR CA C 60.017 0.3 1 633 199 81 THR CB C 71.610 0.3 1 634 199 81 THR CG2 C 21.319 0.3 1 635 199 81 THR N N 116.104 0.3 1 636 200 82 GLU HA H 4.011 0.020 1 637 200 82 GLU HB2 H 2.063 0.020 2 638 200 82 GLU HB3 H 2.004 0.020 2 639 200 82 GLU HG2 H 2.352 0.020 2 640 200 82 GLU HG3 H 2.292 0.020 2 641 200 82 GLU CA C 59.174 0.3 1 642 200 82 GLU CB C 28.405 0.3 1 643 200 82 GLU CG C 35.126 0.3 1 644 200 82 GLU N N 119.843 0.3 1 645 201 83 THR HA H 3.732 0.020 1 646 201 83 THR HB H 3.680 0.020 1 647 201 83 THR CA C 66.289 0.3 1 648 201 83 THR CB C 68.146 0.3 1 649 201 83 THR CG2 C 21.045 0.3 1 650 201 83 THR N N 116.287 0.3 1 651 202 84 ASP HA H 4.478 0.020 1 652 202 84 ASP HB2 H 3.201 0.020 2 653 202 84 ASP HB3 H 2.454 0.020 2 654 202 84 ASP CA C 57.540 0.3 1 655 202 84 ASP CB C 40.951 0.3 1 656 202 84 ASP N N 120.050 0.3 1 657 203 85 VAL HA H 3.261 0.020 1 658 203 85 VAL HB H 2.048 0.020 1 659 203 85 VAL CA C 67.101 0.3 1 660 203 85 VAL CB C 31.148 0.3 1 661 203 85 VAL CG1 C 22.402 0.3 1 662 203 85 VAL CG2 C 20.776 0.3 1 663 203 85 VAL N N 119.696 0.3 1 664 204 86 LYS HA H 3.983 0.020 1 665 204 86 LYS HG2 H 1.536 0.020 2 666 204 86 LYS HG3 H 1.346 0.020 2 667 204 86 LYS CA C 58.775 0.3 1 668 204 86 LYS CB C 31.562 0.3 1 669 204 86 LYS CD C 28.709 0.3 1 670 204 86 LYS CE C 41.547 0.3 1 671 204 86 LYS CG C 24.737 0.3 1 672 204 86 LYS N N 119.206 0.3 1 673 205 87 MET HA H 4.058 0.020 1 674 205 87 MET HB2 H 2.242 0.020 2 675 205 87 MET HB3 H 1.821 0.020 2 676 205 87 MET HG2 H 2.924 0.020 2 677 205 87 MET HG3 H 2.255 0.020 2 678 205 87 MET CA C 59.170 0.3 1 679 205 87 MET CB C 32.293 0.3 1 680 205 87 MET CE C 17.749 0.3 1 681 205 87 MET CG C 33.438 0.3 1 682 205 87 MET N N 118.580 0.3 1 683 206 88 MET HA H 3.457 0.020 1 684 206 88 MET HB2 H 1.844 0.020 2 685 206 88 MET HB3 H 1.665 0.020 2 686 206 88 MET HG2 H 1.921 0.020 2 687 206 88 MET HG3 H 1.726 0.020 2 688 206 88 MET CA C 59.060 0.3 1 689 206 88 MET CB C 32.817 0.3 1 690 206 88 MET CE C 15.792 0.3 1 691 206 88 MET CG C 31.941 0.3 1 692 206 88 MET N N 118.235 0.3 1 693 207 89 GLU HA H 3.590 0.020 1 694 207 89 GLU HB2 H 2.126 0.020 2 695 207 89 GLU HB3 H 1.994 0.020 2 696 207 89 GLU HG2 H 2.471 0.020 2 697 207 89 GLU HG3 H 2.127 0.020 2 698 207 89 GLU CA C 59.959 0.3 1 699 207 89 GLU CB C 27.661 0.3 1 700 207 89 GLU CG C 34.693 0.3 1 701 207 89 GLU N N 118.205 0.3 1 702 208 90 ARG HA H 4.077 0.020 1 703 208 90 ARG HB2 H 1.823 0.020 2 704 208 90 ARG HB3 H 1.991 0.020 2 705 208 90 ARG HD2 H 3.122 0.020 2 706 208 90 ARG HD3 H 3.043 0.020 2 707 208 90 ARG HE H 7.200 0.020 1 708 208 90 ARG HG2 H 1.702 0.020 2 709 208 90 ARG HG3 H 1.649 0.020 2 710 208 90 ARG CA C 57.799 0.3 1 711 208 90 ARG CB C 29.385 0.3 1 712 208 90 ARG CD C 41.987 0.3 1 713 208 90 ARG CG C 26.339 0.3 1 714 208 90 ARG N N 116.926 0.3 1 715 208 90 ARG NE N 83.597 0.3 1 716 209 91 VAL HA H 3.636 0.020 1 717 209 91 VAL HB H 2.211 0.020 1 718 209 91 VAL CA C 65.463 0.3 1 719 209 91 VAL CB C 31.759 0.3 1 720 209 91 VAL CG1 C 23.718 0.3 1 721 209 91 VAL CG2 C 20.666 0.3 1 722 209 91 VAL N N 119.228 0.3 1 723 210 92 VAL HA H 3.540 0.020 1 724 210 92 VAL HB H 2.160 0.020 1 725 210 92 VAL CA C 65.916 0.3 1 726 210 92 VAL CB C 30.786 0.3 1 727 210 92 VAL CG1 C 24.209 0.3 1 728 210 92 VAL CG2 C 23.742 0.3 1 729 210 92 VAL N N 120.476 0.3 1 730 211 93 GLU HA H 3.499 0.020 1 731 211 93 GLU HB2 H 2.135 0.020 2 732 211 93 GLU HB3 H 2.048 0.020 2 733 211 93 GLU CA C 60.495 0.3 1 734 211 93 GLU CB C 28.078 0.3 1 735 211 93 GLU CG C 34.971 0.3 1 736 211 93 GLU N N 120.364 0.3 1 737 212 94 GLN HA H 3.897 0.020 1 738 212 94 GLN HB2 H 2.053 0.020 2 739 212 94 GLN HB3 H 2.028 0.020 2 740 212 94 GLN HE21 H 7.320 0.020 1 741 212 94 GLN HE22 H 6.689 0.020 1 742 212 94 GLN HG2 H 2.372 0.020 2 743 212 94 GLN HG3 H 2.308 0.020 2 744 212 94 GLN CA C 58.637 0.3 1 745 212 94 GLN CB C 27.402 0.3 1 746 212 94 GLN CG C 33.369 0.3 1 747 212 94 GLN N N 115.516 0.3 1 748 212 94 GLN NE2 N 111.604 0.3 1 749 213 95 MET HA H 4.040 0.020 1 750 213 95 MET HB2 H 2.125 0.020 2 751 213 95 MET HB3 H 1.969 0.020 2 752 213 95 MET HG2 H 2.755 0.020 2 753 213 95 MET HG3 H 2.381 0.020 2 754 213 95 MET CA C 59.350 0.3 1 755 213 95 MET CB C 33.852 0.3 1 756 213 95 MET CE C 16.507 0.3 1 757 213 95 MET CG C 32.075 0.3 1 758 213 95 MET N N 119.344 0.3 1 759 214 96 CYS HA H 4.312 0.020 1 760 214 96 CYS HB2 H 3.450 0.020 2 761 214 96 CYS HB3 H 2.757 0.020 2 762 214 96 CYS CA C 59.439 0.3 1 763 214 96 CYS CB C 41.386 0.3 1 764 214 96 CYS N N 119.131 0.3 1 765 215 97 VAL HA H 3.376 0.020 1 766 215 97 VAL HB H 2.202 0.020 1 767 215 97 VAL CA C 67.105 0.3 1 768 215 97 VAL CB C 30.975 0.3 1 769 215 97 VAL CG1 C 23.405 0.3 1 770 215 97 VAL CG2 C 20.848 0.3 1 771 215 97 VAL N N 123.234 0.3 1 772 216 98 THR HA H 3.807 0.020 1 773 216 98 THR HB H 4.212 0.020 1 774 216 98 THR CA C 66.463 0.3 1 775 216 98 THR CB C 67.749 0.3 1 776 216 98 THR CG2 C 21.885 0.3 1 777 216 98 THR N N 117.962 0.3 1 778 217 99 GLN HA H 3.552 0.020 1 779 217 99 GLN HB2 H 2.222 0.020 2 780 217 99 GLN HB3 H 1.975 0.020 2 781 217 99 GLN HE21 H 7.087 0.020 1 782 217 99 GLN HE22 H 6.651 0.020 1 783 217 99 GLN HG2 H 1.634 0.020 2 784 217 99 GLN HG3 H 1.534 0.020 2 785 217 99 GLN CA C 58.068 0.3 1 786 217 99 GLN CB C 27.732 0.3 1 787 217 99 GLN CG C 31.888 0.3 1 788 217 99 GLN N N 122.394 0.3 1 789 217 99 GLN NE2 N 114.185 0.3 1 790 218 100 TYR HA H 2.821 0.020 1 791 218 100 TYR HB2 H 2.922 0.020 2 792 218 100 TYR HB3 H 2.638 0.020 2 793 218 100 TYR CA C 61.553 0.3 1 794 218 100 TYR CB C 36.764 0.3 1 795 218 100 TYR CD1 C 132.614 0.3 1 796 218 100 TYR CE1 C 117.729 0.3 1 797 218 100 TYR N N 119.808 0.3 1 798 219 101 GLN HA H 3.618 0.020 1 799 219 101 GLN HB2 H 2.218 0.020 2 800 219 101 GLN HB3 H 1.970 0.020 2 801 219 101 GLN HE21 H 7.333 0.020 1 802 219 101 GLN HE22 H 6.710 0.020 1 803 219 101 GLN HG2 H 2.608 0.020 2 804 219 101 GLN HG3 H 2.371 0.020 2 805 219 101 GLN CA C 58.435 0.3 1 806 219 101 GLN CB C 27.097 0.3 1 807 219 101 GLN CG C 33.321 0.3 1 808 219 101 GLN N N 119.523 0.3 1 809 219 101 GLN NE2 N 110.737 0.3 1 810 220 102 LYS HA H 3.890 0.020 1 811 220 102 LYS HG2 H 1.290 0.020 2 812 220 102 LYS HG3 H 1.445 0.020 2 813 220 102 LYS CA C 58.940 0.3 1 814 220 102 LYS CB C 31.946 0.3 1 815 220 102 LYS CD C 29.057 0.3 1 816 220 102 LYS CG C 24.482 0.3 1 817 220 102 LYS N N 119.114 0.3 1 818 221 103 GLU HA H 3.979 0.020 1 819 221 103 GLU HB2 H 2.086 0.020 2 820 221 103 GLU HB3 H 1.510 0.020 2 821 221 103 GLU HG2 H 2.055 0.020 2 822 221 103 GLU HG3 H 2.338 0.020 2 823 221 103 GLU CA C 57.055 0.3 1 824 221 103 GLU CB C 29.031 0.3 1 825 221 103 GLU CG C 35.575 0.3 1 826 221 103 GLU N N 117.525 0.3 1 827 222 104 SER HA H 3.875 0.020 1 828 222 104 SER HB2 H 3.476 0.020 2 829 222 104 SER HB3 H 3.246 0.020 2 830 222 104 SER CA C 60.385 0.3 1 831 222 104 SER CB C 62.055 0.3 1 832 222 104 SER N N 114.925 0.3 1 833 223 105 GLN HA H 4.025 0.020 1 834 223 105 GLN HE21 H 7.491 0.020 1 835 223 105 GLN HE22 H 6.720 0.020 1 836 223 105 GLN HG2 H 2.370 0.020 2 837 223 105 GLN HG3 H 2.298 0.020 2 838 223 105 GLN CA C 57.216 0.3 1 839 223 105 GLN CB C 27.936 0.3 1 840 223 105 GLN CG C 33.307 0.3 1 841 223 105 GLN N N 120.649 0.3 1 842 223 105 GLN NE2 N 112.429 0.3 1 843 224 106 ALA HA H 4.105 0.020 1 844 224 106 ALA CA C 53.262 0.3 1 845 224 106 ALA CB C 18.127 0.3 1 846 224 106 ALA N N 120.900 0.3 1 847 225 107 TYR HA H 4.206 0.020 1 848 225 107 TYR HB2 H 2.871 0.020 2 849 225 107 TYR HB3 H 2.759 0.020 2 850 225 107 TYR CA C 58.970 0.3 1 851 225 107 TYR CB C 38.261 0.3 1 852 225 107 TYR CD1 C 133.182 0.3 1 853 225 107 TYR CE1 C 118.016 0.3 1 854 225 107 TYR N N 118.648 0.3 1 855 226 108 TYR HA H 4.236 0.020 1 856 226 108 TYR HB2 H 3.022 0.020 2 857 226 108 TYR HB3 H 2.874 0.020 2 858 226 108 TYR CA C 58.792 0.3 1 859 226 108 TYR CB C 37.858 0.3 1 860 226 108 TYR CD1 C 133.472 0.3 1 861 226 108 TYR CE1 C 118.109 0.3 1 862 226 108 TYR N N 119.704 0.3 1 863 227 109 ASP HA H 4.436 0.020 1 864 227 109 ASP CA C 54.123 0.3 1 865 227 109 ASP CB C 39.835 0.3 1 866 227 109 ASP N N 120.760 0.3 1 867 228 110 GLY CA C 45.136 0.3 1 868 228 110 GLY N N 107.966 0.3 1 869 229 111 ARG HA H 4.230 0.020 1 870 229 111 ARG HB2 H 1.643 0.020 2 871 229 111 ARG HB3 H 1.759 0.020 2 872 229 111 ARG HE H 7.140 0.020 1 873 229 111 ARG CA C 55.546 0.3 1 874 229 111 ARG CB C 30.046 0.3 1 875 229 111 ARG CD C 42.800 0.3 1 876 229 111 ARG CG C 26.398 0.3 1 877 229 111 ARG N N 119.849 0.3 1 878 229 111 ARG NE N 84.937 0.3 1 879 230 112 ARG HA H 4.307 0.020 1 880 230 112 ARG HB2 H 1.687 0.020 2 881 230 112 ARG HB3 H 1.799 0.020 2 882 230 112 ARG HE H 7.098 0.020 1 883 230 112 ARG CA C 55.399 0.3 1 884 230 112 ARG CB C 30.459 0.3 1 885 230 112 ARG CD C 42.857 0.3 1 886 230 112 ARG CG C 26.531 0.3 1 887 230 112 ARG N N 121.841 0.3 1 888 230 112 ARG NE N 84.924 0.3 1 889 231 113 SER HA H 4.419 0.020 1 890 231 113 SER HB2 H 3.823 0.020 2 891 231 113 SER HB3 H 3.789 0.020 2 892 231 113 SER CA C 57.715 0.3 1 893 231 113 SER CB C 63.350 0.3 1 894 231 113 SER N N 117.460 0.3 1 895 232 114 SER HA H 4.199 0.020 1 896 232 114 SER CA C 59.252 0.3 1 897 232 114 SER CB C 64.124 0.3 1 898 232 114 SER N N 122.659 0.3 1 stop_ save_