data_16161 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of a domain from a Putative Phage Integrase Protein BF2284 from Bacteroides fragilis, Northeast Structural Genomics Consortium Target BfR257C ; _BMRB_accession_number 16161 _BMRB_flat_file_name bmr16161.str _Entry_type original _Submission_date 2009-02-06 _Accession_date 2009-02-06 _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 Mills Jeffrey L. . 2 Sathyamoorthy Bharathwaj . . 3 Sukumaran Dinesh K. . 4 Lee Dan . . 5 Ciccosanti Colleen . . 6 Jiang Mei . . 7 Xiao Rong . . 8 Acton Thomas B. . 9 Swapna 'G. V. T.' . . 10 Rost Burkhard . . 11 Nair R. . . 12 Everett John K. . 13 Montelione Gaetano T. . 14 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 625 "13C chemical shifts" 329 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-04-13 update author 'modify the chemical shifts' 2009-03-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR Structure of a domain from a Putative Phage Integrase Protein, BF2284, from Bacteroides fragilis, Northeast Structural Genomics Consortium Target BfR257C' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mills Jeffrey L. . 2 Sathyamoorthy Bharathwaj . . 3 Sukumaran Dinesh K. . 4 Lee Dan . . 5 Ciccosanti Colleen . . 6 Jiang Mei . . 7 Xiao Rong . . 8 Acton Thomas B. . 9 Swapna 'G. V. T.' . . 10 Rost Burkhard . . 11 Nair R. . . 12 Everett John K. . 13 Montelione Gaetano T. . 14 Szyperski Thomas . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'GFT NMR' NESGC 'Protein structure' PSI stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name BfR257C _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BfR257C $BfR257C 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_BfR257C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BfR257C _Molecular_mass 17378.928 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; MNNPSDFKSFHDFVASYMKT YSRRLEIGTFRHHKSCMRKF KEYCEGLQFHELTEDFLRDY LIYMKKTLCNADSTAQRNLS TIKIYVSAAIKKGYMENDPF KDFGLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 ASN 4 PRO 5 SER 6 ASP 7 PHE 8 LYS 9 SER 10 PHE 11 HIS 12 ASP 13 PHE 14 VAL 15 ALA 16 SER 17 TYR 18 MET 19 LYS 20 THR 21 TYR 22 SER 23 ARG 24 ARG 25 LEU 26 GLU 27 ILE 28 GLY 29 THR 30 PHE 31 ARG 32 HIS 33 HIS 34 LYS 35 SER 36 CYS 37 MET 38 ARG 39 LYS 40 PHE 41 LYS 42 GLU 43 TYR 44 CYS 45 GLU 46 GLY 47 LEU 48 GLN 49 PHE 50 HIS 51 GLU 52 LEU 53 THR 54 GLU 55 ASP 56 PHE 57 LEU 58 ARG 59 ASP 60 TYR 61 LEU 62 ILE 63 TYR 64 MET 65 LYS 66 LYS 67 THR 68 LEU 69 CYS 70 ASN 71 ALA 72 ASP 73 SER 74 THR 75 ALA 76 GLN 77 ARG 78 ASN 79 LEU 80 SER 81 THR 82 ILE 83 LYS 84 ILE 85 TYR 86 VAL 87 SER 88 ALA 89 ALA 90 ILE 91 LYS 92 LYS 93 GLY 94 TYR 95 MET 96 GLU 97 ASN 98 ASP 99 PRO 100 PHE 101 LYS 102 ASP 103 PHE 104 GLY 105 LEU 106 GLU 107 HIS 108 HIS 109 HIS 110 HIS 111 HIS 112 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 PDB 2KEY "Solution Nmr Structure Of A Domain From A Putative Phage Integrase Protein Bf2284 From Bacteroides Fragilis, Northeast Structur" 100.00 112 100.00 100.00 4.98e-77 EMBL CAH07978 "putative phage integrase [Bacteroides fragilis NCTC 9343]" 94.64 387 97.17 99.06 4.48e-68 GB EEZ27747 "site-specific recombinase, phage integrase family [Bacteroides sp. 2_1_16]" 94.64 387 97.17 99.06 5.68e-68 GB EXY13158 "putative phage integrase [Bacteroides fragilis str. 1007-1-F #8]" 94.64 387 97.17 99.06 5.56e-68 GB EXY18263 "putative phage integrase [Bacteroides fragilis str. 2-F-2 #5]" 94.64 387 97.17 99.06 5.44e-68 GB EXY22104 "putative phage integrase [Bacteroides fragilis str. 2-F-2 #7]" 94.64 387 97.17 99.06 5.44e-68 GB EXY84681 "putative phage integrase [Bacteroides fragilis str. 3996 N(B) 6]" 94.64 387 97.17 99.06 4.48e-68 REF WP_008768751 "integrase [Bacteroides sp. 2_1_16]" 94.64 387 97.17 99.06 5.68e-68 REF WP_010992937 "integrase [Bacteroides fragilis]" 94.64 387 97.17 99.06 4.48e-68 REF WP_032533231 "integrase [Bacteroides fragilis]" 94.64 387 97.17 99.06 5.56e-68 REF WP_032570504 "integrase, partial [Bacteroides fragilis]" 76.79 273 97.67 100.00 2.60e-53 REF WP_032572291 "integrase [Bacteroides fragilis]" 94.64 387 97.17 99.06 5.44e-68 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BfR257C 'Bacteroides fragilis' 817 Bacteria . Bacteroides fragilis 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 $BfR257C 'recombinant technology' . Escherichia coli BL21(DE3)+Magic 'pET 21-23C' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BfR257C 1.05 mM '[U-99% 13C; U-99% 15N]' D2O 10 % [U-2H] H2O 90 % 'natural abundance' DSS 50 uM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' MES 20 mM 'natural abundance' stop_ save_ save_NC5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BfR257C 0.77 mM '[U-5% 13C; U-99% 15N]' D2O 10 % [U-2H] H2O 90 % 'natural abundance' DSS 50 uM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' MES 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPSCAN _Saveframe_category software _Name SPSCAN _Version . loop_ _Vendor _Address _Electronic_address Glaser . . stop_ loop_ _Task processing stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CSI _Saveframe_category software _Name CSI _Version . loop_ _Vendor _Address _Electronic_address 'Wishart and Sykes' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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 refinement stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC save_ save_3D_HNNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNNCO' _Sample_label $NC save_ save_(4,3)D_GFT_HNNCABCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT HNNCABCA' _Sample_label $NC save_ save_(4,3)D_GFT_CABCA(CO)NHN_5 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT CABCA(CO)NHN' _Sample_label $NC save_ save_(4,3)D_GFT_HabCab(CO)NHN_6 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT HabCab(CO)NHN' _Sample_label $NC save_ save_(4,3)D_GFT_HCCH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT HCCH' _Sample_label $NC save_ save_3D_simultaneous_NCaliCaro_HH_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simultaneous NCaliCaro HH NOESY' _Sample_label $NC save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC5 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' 430 . mM pH 6.5 . 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 0.00 . 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_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D simultaneous NCaliCaro HH NOESY' stop_ loop_ _Sample_label $NC stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name BfR257C _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 2 2 ASN H H 8.656 0.020 1 2 2 2 ASN HA H 4.748 0.020 1 3 2 2 ASN HB2 H 2.813 0.020 2 4 2 2 ASN HB3 H 2.704 0.020 2 5 2 2 ASN HD21 H 7.588 0.020 2 6 2 2 ASN HD22 H 6.944 0.020 2 7 2 2 ASN CA C 53.178 0.400 1 8 2 2 ASN CB C 38.873 0.400 1 9 2 2 ASN N N 118.070 0.400 1 10 2 2 ASN ND2 N 113.008 0.400 1 11 3 3 ASN H H 8.589 0.020 1 12 3 3 ASN HA H 4.765 0.020 1 13 3 3 ASN HB2 H 2.885 0.020 2 14 3 3 ASN HB3 H 2.691 0.020 2 15 3 3 ASN HD21 H 7.671 0.020 2 16 3 3 ASN HD22 H 6.984 0.020 2 17 3 3 ASN CA C 53.430 0.400 1 18 3 3 ASN CB C 38.893 0.400 1 19 3 3 ASN N N 120.442 0.400 1 20 3 3 ASN ND2 N 113.481 0.400 1 21 5 5 SER H H 8.602 0.020 1 22 5 5 SER HA H 3.932 0.020 1 23 5 5 SER HB2 H 4.474 0.020 2 24 5 5 SER HB3 H 4.436 0.020 2 25 5 5 SER CA C 63.938 0.400 1 26 5 5 SER N N 115.512 0.400 1 27 6 6 ASP H H 8.088 0.020 1 28 6 6 ASP HA H 4.401 0.020 1 29 6 6 ASP HB2 H 2.428 0.020 2 30 6 6 ASP HB3 H 2.369 0.020 2 31 6 6 ASP CA C 54.933 0.400 1 32 6 6 ASP CB C 40.842 0.400 1 33 6 6 ASP N N 121.696 0.400 1 34 7 7 PHE H H 7.863 0.020 1 35 7 7 PHE HA H 4.887 0.020 1 36 7 7 PHE HB2 H 3.303 0.020 2 37 7 7 PHE HB3 H 2.823 0.020 2 38 7 7 PHE HD1 H 7.132 0.020 1 39 7 7 PHE HD2 H 7.132 0.020 1 40 7 7 PHE HE1 H 7.524 0.020 1 41 7 7 PHE HE2 H 7.524 0.020 1 42 7 7 PHE HZ H 7.608 0.020 1 43 7 7 PHE CA C 56.975 0.400 1 44 7 7 PHE CB C 41.126 0.400 1 45 7 7 PHE CD1 C 131.656 0.400 1 46 7 7 PHE CE1 C 131.779 0.400 1 47 7 7 PHE CZ C 129.908 0.400 1 48 7 7 PHE N N 116.797 0.400 1 49 8 8 LYS H H 9.546 0.020 1 50 8 8 LYS HA H 4.310 0.020 1 51 8 8 LYS HB2 H 1.990 0.020 2 52 8 8 LYS HB3 H 1.907 0.020 2 53 8 8 LYS HD2 H 1.738 0.020 2 54 8 8 LYS HD3 H 1.735 0.020 2 55 8 8 LYS HE2 H 3.056 0.020 2 56 8 8 LYS HE3 H 3.053 0.020 2 57 8 8 LYS HG2 H 1.587 0.020 2 58 8 8 LYS HG3 H 1.530 0.020 2 59 8 8 LYS CA C 57.110 0.400 1 60 8 8 LYS CB C 32.534 0.400 1 61 8 8 LYS CD C 28.780 0.400 1 62 8 8 LYS CE C 41.780 0.400 1 63 8 8 LYS CG C 24.894 0.400 1 64 8 8 LYS N N 122.625 0.400 1 65 9 9 SER H H 7.728 0.020 1 66 9 9 SER HA H 4.446 0.020 1 67 9 9 SER HB2 H 4.068 0.020 2 68 9 9 SER HB3 H 3.865 0.020 2 69 9 9 SER CA C 56.537 0.400 1 70 9 9 SER CB C 65.790 0.400 1 71 9 9 SER N N 109.727 0.400 1 72 10 10 PHE H H 9.025 0.020 1 73 10 10 PHE HA H 3.336 0.020 1 74 10 10 PHE HB2 H 2.118 0.020 2 75 10 10 PHE HB3 H 1.682 0.020 2 76 10 10 PHE HD1 H 6.839 0.020 1 77 10 10 PHE HD2 H 6.839 0.020 1 78 10 10 PHE HE1 H 7.202 0.020 1 79 10 10 PHE HE2 H 7.202 0.020 1 80 10 10 PHE CA C 60.433 0.400 1 81 10 10 PHE CB C 39.808 0.400 1 82 10 10 PHE CD1 C 131.661 0.400 1 83 10 10 PHE CE1 C 130.480 0.400 1 84 10 10 PHE N N 120.813 0.400 1 85 11 11 HIS H H 6.758 0.020 1 86 11 11 HIS HA H 4.121 0.020 1 87 11 11 HIS HB2 H 3.095 0.020 2 88 11 11 HIS HB3 H 2.986 0.020 2 89 11 11 HIS CA C 57.742 0.400 1 90 11 11 HIS CB C 29.867 0.400 1 91 11 11 HIS N N 114.732 0.400 1 92 12 12 ASP H H 7.783 0.020 1 93 12 12 ASP HA H 4.520 0.020 1 94 12 12 ASP HB2 H 3.094 0.020 2 95 12 12 ASP HB3 H 2.909 0.020 2 96 12 12 ASP CA C 56.938 0.400 1 97 12 12 ASP CB C 41.412 0.400 1 98 12 12 ASP N N 121.693 0.400 1 99 13 13 PHE H H 6.835 0.020 1 100 13 13 PHE HA H 3.197 0.020 1 101 13 13 PHE HB2 H 2.891 0.020 2 102 13 13 PHE HB3 H 2.440 0.020 2 103 13 13 PHE HD1 H 6.733 0.020 1 104 13 13 PHE HD2 H 6.733 0.020 1 105 13 13 PHE CA C 59.917 0.400 1 106 13 13 PHE CB C 37.604 0.400 1 107 13 13 PHE CD1 C 132.063 0.400 1 108 13 13 PHE N N 121.281 0.400 1 109 14 14 VAL H H 7.737 0.020 1 110 14 14 VAL HA H 2.742 0.020 1 111 14 14 VAL HB H 1.946 0.020 1 112 14 14 VAL HG1 H 0.391 0.020 2 113 14 14 VAL HG2 H 0.337 0.020 2 114 14 14 VAL CA C 66.391 0.400 1 115 14 14 VAL CB C 31.386 0.400 1 116 14 14 VAL CG1 C 24.021 0.400 1 117 14 14 VAL CG2 C 20.310 0.400 1 118 14 14 VAL N N 120.608 0.400 1 119 15 15 ALA H H 7.534 0.020 1 120 15 15 ALA HA H 3.992 0.020 1 121 15 15 ALA HB H 1.488 0.020 1 122 15 15 ALA CA C 54.990 0.400 1 123 15 15 ALA CB C 17.922 0.400 1 124 15 15 ALA N N 118.644 0.400 1 125 16 16 SER H H 7.247 0.020 1 126 16 16 SER HA H 4.304 0.020 1 127 16 16 SER HB2 H 4.163 0.020 2 128 16 16 SER HB3 H 4.052 0.020 2 129 16 16 SER CA C 60.778 0.400 1 130 16 16 SER CB C 63.399 0.400 1 131 16 16 SER N N 111.591 0.400 1 132 17 17 TYR H H 8.853 0.020 1 133 17 17 TYR HA H 4.186 0.020 1 134 17 17 TYR HB2 H 2.430 0.020 2 135 17 17 TYR HB3 H 2.402 0.020 2 136 17 17 TYR HD1 H 7.060 0.020 1 137 17 17 TYR HD2 H 7.060 0.020 1 138 17 17 TYR HE1 H 6.463 0.020 1 139 17 17 TYR HE2 H 6.463 0.020 1 140 17 17 TYR CA C 61.465 0.400 1 141 17 17 TYR CB C 38.461 0.400 1 142 17 17 TYR CD1 C 132.533 0.400 1 143 17 17 TYR CE1 C 117.810 0.400 1 144 17 17 TYR N N 123.905 0.400 1 145 18 18 MET H H 9.332 0.020 1 146 18 18 MET HA H 4.161 0.020 1 147 18 18 MET HB2 H 2.477 0.020 2 148 18 18 MET HB3 H 2.074 0.020 2 149 18 18 MET HE H 1.901 0.020 1 150 18 18 MET HG2 H 2.444 0.020 2 151 18 18 MET HG3 H 2.410 0.020 2 152 18 18 MET CA C 59.745 0.400 1 153 18 18 MET CB C 33.334 0.400 1 154 18 18 MET CE C 15.76 0.400 1 155 18 18 MET N N 117.792 0.400 1 156 19 19 LYS H H 7.355 0.020 1 157 19 19 LYS HA H 4.074 0.020 1 158 19 19 LYS HB2 H 2.022 0.020 2 159 19 19 LYS HB3 H 2.017 0.020 2 160 19 19 LYS HD2 H 1.759 0.020 2 161 19 19 LYS HD3 H 1.749 0.020 2 162 19 19 LYS HE2 H 3.037 0.020 2 163 19 19 LYS HE3 H 2.988 0.020 2 164 19 19 LYS HG2 H 1.518 0.020 2 165 19 19 LYS HG3 H 1.517 0.020 2 166 19 19 LYS CA C 59.516 0.400 1 167 19 19 LYS CB C 32.131 0.400 1 168 19 19 LYS CD C 24.903 0.400 1 169 19 19 LYS CE C 41.780 0.400 1 170 19 19 LYS CG C 24.900 0.400 1 171 19 19 LYS N N 116.836 0.400 1 172 20 20 THR H H 7.286 0.020 1 173 20 20 THR HA H 4.117 0.020 1 174 20 20 THR HB H 4.757 0.020 1 175 20 20 THR HG2 H 1.110 0.020 1 176 20 20 THR CA C 63.731 0.400 1 177 20 20 THR CB C 69.119 0.400 1 178 20 20 THR CG2 C 21.416 0.400 1 179 20 20 THR N N 111.084 0.400 1 180 21 21 TYR H H 8.361 0.020 1 181 21 21 TYR HA H 4.068 0.020 1 182 21 21 TYR HB2 H 2.543 0.020 2 183 21 21 TYR HB3 H 2.496 0.020 2 184 21 21 TYR HD1 H 6.880 0.020 1 185 21 21 TYR HD2 H 6.880 0.020 1 186 21 21 TYR HE1 H 6.714 0.020 1 187 21 21 TYR HE2 H 6.714 0.020 1 188 21 21 TYR CA C 60.380 0.400 1 189 21 21 TYR CB C 39.393 0.400 1 190 21 21 TYR CD1 C 132.540 0.400 1 191 21 21 TYR CE1 C 117.711 0.400 1 192 21 21 TYR N N 123.866 0.400 1 193 22 22 SER H H 8.051 0.020 1 194 22 22 SER HA H 3.456 0.020 1 195 22 22 SER HB2 H 3.635 0.020 2 196 22 22 SER HB3 H 3.078 0.020 2 197 22 22 SER CA C 60.810 0.400 1 198 22 22 SER CB C 62.499 0.400 1 199 22 22 SER N N 110.361 0.400 1 200 23 23 ARG H H 7.172 0.020 1 201 23 23 ARG HA H 3.998 0.020 1 202 23 23 ARG HB2 H 1.865 0.020 2 203 23 23 ARG HB3 H 1.739 0.020 2 204 23 23 ARG HD2 H 3.185 0.020 2 205 23 23 ARG HD3 H 3.187 0.020 2 206 23 23 ARG HG2 H 1.650 0.020 2 207 23 23 ARG HG3 H 1.643 0.020 2 208 23 23 ARG CA C 57.466 0.400 1 209 23 23 ARG CB C 29.652 0.400 1 210 23 23 ARG CD C 42.997 0.400 1 211 23 23 ARG CG C 27.081 0.400 1 212 23 23 ARG N N 120.106 0.400 1 213 24 24 ARG H H 7.571 0.020 1 214 24 24 ARG HA H 4.314 0.020 1 215 24 24 ARG HB2 H 1.853 0.020 2 216 24 24 ARG HB3 H 1.615 0.020 2 217 24 24 ARG HD2 H 3.024 0.020 2 218 24 24 ARG HD3 H 3.026 0.020 2 219 24 24 ARG HG2 H 1.507 0.020 2 220 24 24 ARG HG3 H 1.459 0.020 2 221 24 24 ARG CA C 55.255 0.400 1 222 24 24 ARG CB C 30.014 0.400 1 223 24 24 ARG CD C 43.260 0.400 1 224 24 24 ARG CG C 26.392 0.400 1 225 24 24 ARG N N 115.328 0.400 1 226 25 25 LEU H H 7.168 0.020 1 227 25 25 LEU HA H 4.436 0.020 1 228 25 25 LEU HB2 H 1.592 0.020 2 229 25 25 LEU HB3 H 1.332 0.020 2 230 25 25 LEU HD1 H 0.641 0.020 2 231 25 25 LEU HD2 H 0.401 0.020 2 232 25 25 LEU HG H 1.544 0.020 1 233 25 25 LEU CA C 53.584 0.400 1 234 25 25 LEU CB C 43.869 0.400 1 235 25 25 LEU CD1 C 21.837 0.400 1 236 25 25 LEU CD2 C 24.462 0.400 1 237 25 25 LEU CG C 26.271 0.400 1 238 25 25 LEU N N 118.949 0.400 1 239 26 26 GLU H H 8.426 0.020 1 240 26 26 GLU HA H 4.328 0.020 1 241 26 26 GLU HB2 H 2.277 0.020 2 242 26 26 GLU HB3 H 2.089 0.020 2 243 26 26 GLU HG2 H 2.493 0.020 2 244 26 26 GLU HG3 H 2.438 0.020 2 245 26 26 GLU CA C 56.261 0.400 1 246 26 26 GLU CB C 29.823 0.400 1 247 26 26 GLU CG C 36.281 0.400 1 248 26 26 GLU N N 122.139 0.400 1 249 27 27 ILE H H 8.699 0.020 1 250 27 27 ILE HA H 4.114 0.020 1 251 27 27 ILE HB H 1.970 0.020 1 252 27 27 ILE HD1 H 1.013 0.020 1 253 27 27 ILE HG12 H 1.543 0.020 2 254 27 27 ILE HG13 H 1.377 0.020 2 255 27 27 ILE HG2 H 1.039 0.020 1 256 27 27 ILE CA C 64.048 0.400 1 257 27 27 ILE CB C 37.862 0.400 1 258 27 27 ILE CD1 C 13.410 0.400 1 259 27 27 ILE CG1 C 28.820 0.400 1 260 27 27 ILE CG2 C 17.360 0.400 1 261 27 27 ILE N N 123.903 0.400 1 262 28 28 GLY H H 8.793 0.020 1 263 28 28 GLY HA2 H 4.016 0.020 2 264 28 28 GLY HA3 H 4.005 0.020 2 265 28 28 GLY CA C 45.330 0.400 1 266 28 28 GLY N N 109.909 0.400 1 267 29 29 THR H H 7.619 0.020 1 268 29 29 THR HA H 4.269 0.020 1 269 29 29 THR HB H 4.331 0.020 1 270 29 29 THR HG2 H 1.380 0.020 1 271 29 29 THR CA C 65.696 0.400 1 272 29 29 THR CB C 68.398 0.400 1 273 29 29 THR CG2 C 23.143 0.400 1 274 29 29 THR N N 119.569 0.400 1 275 30 30 PHE H H 8.765 0.020 1 276 30 30 PHE HA H 4.248 0.020 1 277 30 30 PHE HB2 H 3.268 0.020 2 278 30 30 PHE HB3 H 3.138 0.020 2 279 30 30 PHE HD1 H 7.173 0.020 1 280 30 30 PHE HD2 H 7.173 0.020 1 281 30 30 PHE HZ H 7.302 0.020 1 282 30 30 PHE CA C 59.772 0.400 1 283 30 30 PHE CB C 38.199 0.400 1 284 30 30 PHE CD1 C 131.380 0.400 1 285 30 30 PHE N N 122.952 0.400 1 286 31 31 ARG H H 8.590 0.020 1 287 31 31 ARG HA H 3.709 0.020 1 288 31 31 ARG HB2 H 1.983 0.020 2 289 31 31 ARG HB3 H 1.928 0.020 2 290 31 31 ARG HD2 H 3.209 0.020 2 291 31 31 ARG HD3 H 3.204 0.020 2 292 31 31 ARG HG2 H 1.917 0.020 2 293 31 31 ARG HG3 H 1.649 0.020 2 294 31 31 ARG CA C 60.204 0.400 1 295 31 31 ARG CB C 29.551 0.400 1 296 31 31 ARG CD C 43.325 0.400 1 297 31 31 ARG CG C 28.033 0.400 1 298 31 31 ARG N N 118.043 0.400 1 299 32 32 HIS H H 7.690 0.020 1 300 32 32 HIS HA H 4.564 0.020 1 301 32 32 HIS HB2 H 3.120 0.020 2 302 32 32 HIS HB3 H 3.110 0.020 2 303 32 32 HIS CA C 56.370 0.400 1 304 32 32 HIS CB C 29.950 0.400 1 305 32 32 HIS N N 118.937 0.400 1 306 33 33 HIS H H 8.250 0.020 1 307 33 33 HIS HA H 4.999 0.020 1 308 33 33 HIS HB2 H 3.681 0.020 2 309 33 33 HIS HB3 H 3.657 0.020 2 310 33 33 HIS CA C 56.841 0.400 1 311 33 33 HIS CB C 30.560 0.400 1 312 33 33 HIS N N 119.438 0.400 1 313 34 34 LYS H H 8.535 0.020 1 314 34 34 LYS HA H 3.657 0.020 1 315 34 34 LYS HB2 H 1.597 0.020 2 316 34 34 LYS HB3 H 1.574 0.020 2 317 34 34 LYS HD2 H 1.460 0.020 2 318 34 34 LYS HD3 H 1.459 0.020 2 319 34 34 LYS HE2 H 2.750 0.020 2 320 34 34 LYS HE3 H 2.753 0.020 2 321 34 34 LYS HG2 H 1.178 0.020 2 322 34 34 LYS HG3 H 1.175 0.020 2 323 34 34 LYS CA C 59.938 0.400 1 324 34 34 LYS CB C 31.894 0.400 1 325 34 34 LYS CD C 29.280 0.400 1 326 34 34 LYS CE C 41.520 0.400 1 327 34 34 LYS CG C 24.638 0.400 1 328 34 34 LYS N N 117.661 0.400 1 329 35 35 SER H H 7.841 0.020 1 330 35 35 SER HA H 4.759 0.020 1 331 35 35 SER HB2 H 3.849 0.020 2 332 35 35 SER HB3 H 3.794 0.020 2 333 35 35 SER CA C 58.570 0.400 1 334 35 35 SER CB C 63.800 0.400 1 335 35 35 SER N N 113.843 0.400 1 336 36 36 CYS H H 8.677 0.020 1 337 36 36 CYS HA H 4.115 0.020 1 338 36 36 CYS HB2 H 2.127 0.020 2 339 36 36 CYS HB3 H 2.086 0.020 2 340 36 36 CYS CA C 58.990 0.400 1 341 36 36 CYS CB C 31.495 0.400 1 342 36 36 CYS N N 120.588 0.400 1 343 37 37 MET H H 7.897 0.020 1 344 37 37 MET HA H 4.493 0.020 1 345 37 37 MET HB2 H 3.266 0.020 2 346 37 37 MET HB3 H 3.149 0.020 2 347 37 37 MET HE H 2.140 0.020 1 348 37 37 MET HG2 H 2.440 0.020 2 349 37 37 MET HG3 H 2.410 0.020 2 350 37 37 MET CA C 59.489 0.400 1 351 37 37 MET CB C 39.335 0.400 1 352 37 37 MET CE C 16.20 0.400 1 353 37 37 MET CG C 32.070 0.400 1 354 37 37 MET N N 119.661 0.400 1 355 38 38 ARG H H 7.750 0.020 1 356 38 38 ARG HA H 1.777 0.020 1 357 38 38 ARG HB2 H 1.889 0.020 2 358 38 38 ARG HB3 H 1.294 0.020 2 359 38 38 ARG HD2 H 3.130 0.020 2 360 38 38 ARG HD3 H 3.130 0.020 2 361 38 38 ARG HG2 H 1.509 0.020 2 362 38 38 ARG HG3 H 1.506 0.020 2 363 38 38 ARG CA C 58.667 0.400 1 364 38 38 ARG CB C 31.883 0.400 1 365 38 38 ARG N N 121.116 0.400 1 366 39 39 LYS H H 7.953 0.020 1 367 39 39 LYS HA H 3.886 0.020 1 368 39 39 LYS HB2 H 2.059 0.020 2 369 39 39 LYS HB3 H 2.055 0.020 2 370 39 39 LYS HD2 H 1.610 0.020 2 371 39 39 LYS HD3 H 1.610 0.020 2 372 39 39 LYS HE2 H 2.930 0.020 2 373 39 39 LYS HE3 H 2.930 0.020 2 374 39 39 LYS HG2 H 1.380 0.020 2 375 39 39 LYS HG3 H 1.370 0.020 2 376 39 39 LYS CA C 58.256 0.400 1 377 39 39 LYS CB C 29.266 0.400 1 378 39 39 LYS CE C 41.780 0.400 1 379 39 39 LYS N N 114.544 0.400 1 380 40 40 PHE H H 7.528 0.020 1 381 40 40 PHE HA H 4.172 0.020 1 382 40 40 PHE HB2 H 3.192 0.020 2 383 40 40 PHE HB3 H 3.068 0.020 2 384 40 40 PHE HD1 H 6.434 0.020 1 385 40 40 PHE HD2 H 6.434 0.020 1 386 40 40 PHE HE1 H 6.950 0.020 1 387 40 40 PHE HE2 H 6.950 0.020 1 388 40 40 PHE CA C 59.676 0.400 1 389 40 40 PHE CB C 39.088 0.400 1 390 40 40 PHE CD1 C 131.380 0.400 1 391 40 40 PHE CE1 C 130.480 0.400 1 392 40 40 PHE N N 118.644 0.400 1 393 41 41 LYS H H 7.190 0.020 1 394 41 41 LYS HA H 4.489 0.020 1 395 41 41 LYS HD2 H 1.765 0.020 2 396 41 41 LYS HD3 H 1.699 0.020 2 397 41 41 LYS HE2 H 2.930 0.020 2 398 41 41 LYS HE3 H 2.930 0.020 2 399 41 41 LYS HG2 H 1.503 0.020 2 400 41 41 LYS HG3 H 1.441 0.020 2 401 41 41 LYS CA C 56.409 0.400 1 402 41 41 LYS CG C 25.153 0.400 1 403 41 41 LYS N N 116.322 0.400 1 404 42 42 GLU H H 8.948 0.020 1 405 42 42 GLU HA H 4.033 0.020 1 406 42 42 GLU HB2 H 1.946 0.020 2 407 42 42 GLU HB3 H 1.862 0.020 2 408 42 42 GLU HG2 H 2.245 0.020 2 409 42 42 GLU HG3 H 2.239 0.020 2 410 42 42 GLU CA C 59.461 0.400 1 411 42 42 GLU CB C 29.266 0.400 1 412 42 42 GLU CG C 35.399 0.400 1 413 42 42 GLU N N 130.152 0.400 1 414 46 46 GLY H H 8.946 0.020 1 415 46 46 GLY HA2 H 4.140 0.020 2 416 46 46 GLY HA3 H 3.722 0.020 2 417 46 46 GLY CA C 44.733 0.400 1 418 46 46 GLY N N 107.206 0.400 1 419 47 47 LEU H H 7.080 0.020 1 420 47 47 LEU HA H 3.861 0.020 1 421 47 47 LEU HB2 H 1.519 0.020 2 422 47 47 LEU HB3 H 1.307 0.020 2 423 47 47 LEU HD1 H 0.180 0.020 2 424 47 47 LEU HD2 H 0.052 0.020 2 425 47 47 LEU HG H 0.958 0.020 1 426 47 47 LEU CA C 56.056 0.400 1 427 47 47 LEU CB C 43.632 0.400 1 428 47 47 LEU CD1 C 26.687 0.400 1 429 47 47 LEU CD2 C 23.178 0.400 1 430 47 47 LEU CG C 26.770 0.400 1 431 47 47 LEU N N 121.164 0.400 1 432 48 48 GLN H H 8.868 0.020 1 433 48 48 GLN HA H 4.436 0.020 1 434 48 48 GLN HB2 H 2.292 0.020 2 435 48 48 GLN HB3 H 1.253 0.020 2 436 48 48 GLN HE21 H 7.581 0.020 2 437 48 48 GLN HE22 H 7.333 0.020 2 438 48 48 GLN HG2 H 2.475 0.020 2 439 48 48 GLN HG3 H 2.469 0.020 2 440 48 48 GLN CA C 53.215 0.400 1 441 48 48 GLN CB C 31.409 0.400 1 442 48 48 GLN CG C 34.109 0.400 1 443 48 48 GLN N N 127.303 0.400 1 444 48 48 GLN NE2 N 115.850 0.400 1 445 49 49 PHE H H 8.150 0.020 1 446 49 49 PHE HA H 3.961 0.020 1 447 49 49 PHE HB2 H 3.301 0.020 2 448 49 49 PHE HB3 H 3.232 0.020 2 449 49 49 PHE HD1 H 7.501 0.020 1 450 49 49 PHE HD2 H 7.501 0.020 1 451 49 49 PHE CA C 63.188 0.400 1 452 49 49 PHE CB C 39.226 0.400 1 453 49 49 PHE CD1 C 132.074 0.400 1 454 49 49 PHE N N 118.228 0.400 1 455 50 50 HIS H H 8.120 0.020 1 456 50 50 HIS HA H 4.508 0.020 1 457 50 50 HIS HB2 H 3.335 0.020 2 458 50 50 HIS HB3 H 3.114 0.020 2 459 50 50 HIS CA C 57.710 0.400 1 460 50 50 HIS CB C 29.239 0.400 1 461 50 50 HIS N N 110.193 0.400 1 462 51 51 GLU H H 6.979 0.020 1 463 51 51 GLU HA H 4.010 0.020 1 464 51 51 GLU HB2 H 1.913 0.020 2 465 51 51 GLU HB3 H 1.753 0.020 2 466 51 51 GLU HG2 H 1.904 0.020 2 467 51 51 GLU HG3 H 1.266 0.020 2 468 51 51 GLU CA C 55.111 0.400 1 469 51 51 GLU CB C 30.625 0.400 1 470 51 51 GLU CG C 36.708 0.400 1 471 51 51 GLU N N 118.123 0.400 1 472 52 52 LEU H H 6.968 0.020 1 473 52 52 LEU HA H 3.831 0.020 1 474 52 52 LEU HB2 H 1.944 0.020 2 475 52 52 LEU HB3 H 0.864 0.020 2 476 52 52 LEU HD1 H 0.295 0.020 2 477 52 52 LEU HD2 H 0.181 0.020 2 478 52 52 LEU HG H 1.287 0.020 1 479 52 52 LEU CA C 54.679 0.400 1 480 52 52 LEU CB C 38.872 0.400 1 481 52 52 LEU CD1 C 24.516 0.400 1 482 52 52 LEU CD2 C 26.661 0.400 1 483 52 52 LEU CG C 27.959 0.400 1 484 52 52 LEU N N 122.875 0.400 1 485 53 53 THR H H 7.274 0.020 1 486 53 53 THR HA H 4.545 0.020 1 487 53 53 THR HB H 4.771 0.020 1 488 53 53 THR HG2 H 1.176 0.020 1 489 53 53 THR CA C 59.354 0.400 1 490 53 53 THR CB C 72.568 0.400 1 491 53 53 THR CG2 C 21.440 0.400 1 492 53 53 THR N N 114.569 0.400 1 493 54 54 GLU H H 9.308 0.020 1 494 54 54 GLU HA H 3.919 0.020 1 495 54 54 GLU HB2 H 2.239 0.020 2 496 54 54 GLU HB3 H 2.101 0.020 2 497 54 54 GLU HG2 H 2.424 0.020 2 498 54 54 GLU HG3 H 2.246 0.020 2 499 54 54 GLU CA C 60.156 0.400 1 500 54 54 GLU CB C 29.429 0.400 1 501 54 54 GLU CG C 35.832 0.400 1 502 54 54 GLU N N 121.281 0.400 1 503 55 55 ASP H H 8.220 0.020 1 504 55 55 ASP HA H 4.310 0.020 1 505 55 55 ASP HB2 H 2.749 0.020 2 506 55 55 ASP HB3 H 2.571 0.020 2 507 55 55 ASP CA C 57.237 0.400 1 508 55 55 ASP CB C 40.265 0.400 1 509 55 55 ASP N N 117.708 0.400 1 510 56 56 PHE H H 7.869 0.020 1 511 56 56 PHE HA H 4.236 0.020 1 512 56 56 PHE HB2 H 3.444 0.020 2 513 56 56 PHE HB3 H 3.438 0.020 2 514 56 56 PHE HD1 H 7.172 0.020 1 515 56 56 PHE HD2 H 7.172 0.020 1 516 56 56 PHE HE1 H 7.308 0.020 1 517 56 56 PHE HE2 H 7.308 0.020 1 518 56 56 PHE CA C 61.453 0.400 1 519 56 56 PHE CB C 39.785 0.400 1 520 56 56 PHE CD1 C 131.224 0.400 1 521 56 56 PHE CE1 C 131.198 0.400 1 522 56 56 PHE N N 121.467 0.400 1 523 57 57 LEU H H 8.144 0.020 1 524 57 57 LEU HA H 4.015 0.020 1 525 57 57 LEU HB2 H 1.806 0.020 2 526 57 57 LEU HB3 H 1.794 0.020 2 527 57 57 LEU HD1 H 0.581 0.020 2 528 57 57 LEU HD2 H -0.050 0.020 2 529 57 57 LEU HG H 1.626 0.020 1 530 57 57 LEU CA C 57.448 0.400 1 531 57 57 LEU CB C 41.958 0.400 1 532 57 57 LEU CD1 C 22.277 0.400 1 533 57 57 LEU CD2 C 24.677 0.400 1 534 57 57 LEU CG C 26.600 0.400 1 535 57 57 LEU N N 119.342 0.400 1 536 58 58 ARG H H 8.519 0.020 1 537 58 58 ARG HA H 4.000 0.020 1 538 58 58 ARG HB2 H 2.026 0.020 2 539 58 58 ARG HB3 H 2.014 0.020 2 540 58 58 ARG HD2 H 3.178 0.020 2 541 58 58 ARG HD3 H 3.166 0.020 2 542 58 58 ARG HG2 H 1.575 0.020 2 543 58 58 ARG HG3 H 1.571 0.020 2 544 58 58 ARG CA C 60.108 0.400 1 545 58 58 ARG CB C 29.334 0.400 1 546 58 58 ARG CD C 42.835 0.400 1 547 58 58 ARG CG C 27.081 0.400 1 548 58 58 ARG N N 120.662 0.400 1 549 59 59 ASP H H 7.973 0.020 1 550 59 59 ASP HA H 4.570 0.020 1 551 59 59 ASP HB2 H 2.881 0.020 2 552 59 59 ASP HB3 H 2.544 0.020 2 553 59 59 ASP CA C 57.018 0.400 1 554 59 59 ASP CB C 39.502 0.400 1 555 59 59 ASP N N 119.569 0.400 1 556 60 60 TYR H H 8.150 0.020 1 557 60 60 TYR HA H 4.107 0.020 1 558 60 60 TYR HB2 H 2.871 0.020 2 559 60 60 TYR HB3 H 2.717 0.020 2 560 60 60 TYR HD1 H 5.913 0.020 1 561 60 60 TYR HD2 H 5.913 0.020 1 562 60 60 TYR HE1 H 6.456 0.020 1 563 60 60 TYR HE2 H 6.456 0.020 1 564 60 60 TYR CA C 60.253 0.400 1 565 60 60 TYR CB C 37.598 0.400 1 566 60 60 TYR CD1 C 131.659 0.400 1 567 60 60 TYR CE1 C 118.100 0.400 1 568 60 60 TYR N N 123.804 0.400 1 569 61 61 LEU H H 8.483 0.020 1 570 61 61 LEU HA H 3.860 0.020 1 571 61 61 LEU HB2 H 2.299 0.020 2 572 61 61 LEU HB3 H 1.614 0.020 2 573 61 61 LEU HD1 H 1.027 0.020 2 574 61 61 LEU HD2 H 0.951 0.020 2 575 61 61 LEU HG H 1.807 0.020 1 576 61 61 LEU CA C 58.474 0.400 1 577 61 61 LEU CB C 41.154 0.400 1 578 61 61 LEU CD1 C 25.585 0.400 1 579 61 61 LEU CD2 C 23.792 0.400 1 580 61 61 LEU CG C 26.770 0.400 1 581 61 61 LEU N N 121.316 0.400 1 582 62 62 ILE H H 7.780 0.020 1 583 62 62 ILE HA H 3.609 0.020 1 584 62 62 ILE HB H 2.020 0.020 1 585 62 62 ILE CA C 65.058 0.400 1 586 62 62 ILE CB C 37.671 0.400 1 587 62 62 ILE N N 118.646 0.400 1 588 63 63 TYR H H 8.052 0.020 1 589 63 63 TYR HA H 4.267 0.020 1 590 63 63 TYR HB2 H 3.233 0.020 2 591 63 63 TYR HB3 H 3.144 0.020 2 592 63 63 TYR HD1 H 6.991 0.020 1 593 63 63 TYR HD2 H 6.991 0.020 1 594 63 63 TYR HE1 H 6.982 0.020 1 595 63 63 TYR HE2 H 6.982 0.020 1 596 63 63 TYR CA C 61.357 0.400 1 597 63 63 TYR CB C 37.743 0.400 1 598 63 63 TYR CD1 C 133.410 0.400 1 599 63 63 TYR CE1 C 118.094 0.400 1 600 63 63 TYR N N 122.157 0.400 1 601 64 64 MET H H 8.616 0.020 1 602 64 64 MET HA H 3.469 0.020 1 603 64 64 MET HB2 H 2.219 0.020 2 604 64 64 MET HB3 H 1.791 0.020 2 605 64 64 MET HE H 1.828 0.020 1 606 64 64 MET HG2 H 1.960 0.020 2 607 64 64 MET HG3 H 1.890 0.020 2 608 64 64 MET CA C 60.060 0.400 1 609 64 64 MET CB C 34.115 0.400 1 610 64 64 MET CE C 17.08 0.400 1 611 64 64 MET CG C 32.333 0.400 1 612 64 64 MET N N 119.473 0.400 1 613 65 65 LYS H H 8.053 0.020 1 614 65 65 LYS HA H 4.174 0.020 1 615 65 65 LYS HB2 H 1.854 0.020 2 616 65 65 LYS HB3 H 1.844 0.020 2 617 65 65 LYS HD2 H 1.615 0.020 2 618 65 65 LYS HD3 H 1.606 0.020 2 619 65 65 LYS HE2 H 2.967 0.020 2 620 65 65 LYS HE3 H 2.965 0.020 2 621 65 65 LYS HG2 H 1.338 0.020 2 622 65 65 LYS HG3 H 1.334 0.020 2 623 65 65 LYS CA C 58.859 0.400 1 624 65 65 LYS CB C 32.319 0.400 1 625 65 65 LYS CD C 27.104 0.400 1 626 65 65 LYS CE C 41.780 0.400 1 627 65 65 LYS CG C 25.143 0.400 1 628 65 65 LYS N N 116.466 0.400 1 629 66 66 LYS H H 8.739 0.020 1 630 66 66 LYS HA H 4.286 0.020 1 631 66 66 LYS HB2 H 1.930 0.020 2 632 66 66 LYS HB3 H 1.851 0.020 2 633 66 66 LYS HD2 H 1.655 0.020 2 634 66 66 LYS HD3 H 1.652 0.020 2 635 66 66 LYS HE2 H 2.958 0.020 2 636 66 66 LYS HE3 H 2.955 0.020 2 637 66 66 LYS HG2 H 1.406 0.020 2 638 66 66 LYS HG3 H 1.402 0.020 2 639 66 66 LYS CA C 57.562 0.400 1 640 66 66 LYS CB C 32.986 0.400 1 641 66 66 LYS CD C 28.780 0.400 1 642 66 66 LYS CE C 41.780 0.400 1 643 66 66 LYS CG C 24.910 0.400 1 644 66 66 LYS N N 116.836 0.400 1 645 67 67 THR H H 7.810 0.020 1 646 67 67 THR HA H 4.241 0.020 1 647 67 67 THR HB H 3.841 0.020 1 648 67 67 THR HG2 H 1.053 0.020 1 649 67 67 THR CA C 64.769 0.400 1 650 67 67 THR CB C 68.468 0.400 1 651 67 67 THR CG2 C 21.830 0.400 1 652 67 67 THR N N 113.845 0.400 1 653 68 68 LEU H H 7.568 0.020 1 654 68 68 LEU HA H 4.278 0.020 1 655 68 68 LEU HB2 H 1.937 0.020 2 656 68 68 LEU HB3 H 1.456 0.020 2 657 68 68 LEU HD1 H 0.878 0.020 2 658 68 68 LEU HD2 H 0.756 0.020 2 659 68 68 LEU HG H 1.130 0.020 1 660 68 68 LEU CA C 54.727 0.400 1 661 68 68 LEU CB C 40.674 0.400 1 662 68 68 LEU CD1 C 25.758 0.400 1 663 68 68 LEU CD2 C 21.821 0.400 1 664 68 68 LEU CG C 26.210 0.400 1 665 68 68 LEU N N 118.162 0.400 1 666 69 69 CYS H H 7.191 0.020 1 667 69 69 CYS HA H 4.730 0.020 1 668 69 69 CYS CA C 57.430 0.400 1 669 69 69 CYS N N 112.707 0.400 1 670 70 70 ASN H H 8.370 0.020 1 671 70 70 ASN HA H 4.589 0.020 1 672 70 70 ASN HB2 H 2.577 0.020 2 673 70 70 ASN HB3 H 2.376 0.020 2 674 70 70 ASN HD21 H 6.983 0.020 2 675 70 70 ASN HD22 H 6.853 0.020 2 676 70 70 ASN CA C 53.285 0.400 1 677 70 70 ASN CB C 39.112 0.400 1 678 70 70 ASN ND2 N 109.221 0.400 1 679 71 71 ALA H H 8.467 0.020 1 680 71 71 ALA HA H 4.301 0.020 1 681 71 71 ALA HB H 1.536 0.020 1 682 71 71 ALA CA C 51.988 0.400 1 683 71 71 ALA CB C 18.980 0.400 1 684 71 71 ALA N N 123.299 0.400 1 685 72 72 ASP H H 8.811 0.020 1 686 72 72 ASP HA H 4.270 0.020 1 687 72 72 ASP HB2 H 2.698 0.020 2 688 72 72 ASP HB3 H 2.698 0.020 2 689 72 72 ASP CA C 57.850 0.400 1 690 72 72 ASP CB C 40.793 0.400 1 691 72 72 ASP N N 121.296 0.400 1 692 73 73 SER H H 8.592 0.020 1 693 73 73 SER HA H 4.195 0.020 1 694 73 73 SER HB2 H 3.917 0.020 2 695 73 73 SER HB3 H 3.911 0.020 2 696 73 73 SER CA C 60.423 0.400 1 697 73 73 SER CB C 61.997 0.400 1 698 73 73 SER N N 112.534 0.400 1 699 74 74 THR H H 7.269 0.020 1 700 74 74 THR HA H 4.003 0.020 1 701 74 74 THR HB H 4.232 0.020 1 702 74 74 THR HG2 H 1.226 0.020 1 703 74 74 THR CA C 65.105 0.400 1 704 74 74 THR CB C 68.949 0.400 1 705 74 74 THR CG2 C 21.440 0.400 1 706 74 74 THR N N 119.319 0.400 1 707 75 75 ALA H H 8.501 0.020 1 708 75 75 ALA HA H 4.164 0.020 1 709 75 75 ALA HB H 1.378 0.020 1 710 75 75 ALA CA C 55.399 0.400 1 711 75 75 ALA CB C 17.779 0.400 1 712 75 75 ALA N N 125.102 0.400 1 713 76 76 GLN H H 8.539 0.020 1 714 76 76 GLN HA H 3.968 0.020 1 715 76 76 GLN HB2 H 2.186 0.020 2 716 76 76 GLN HB3 H 2.099 0.020 2 717 76 76 GLN HE21 H 7.594 0.020 2 718 76 76 GLN HE22 H 6.679 0.020 2 719 76 76 GLN HG2 H 2.483 0.020 2 720 76 76 GLN HG3 H 2.470 0.020 2 721 76 76 GLN CA C 58.859 0.400 1 722 76 76 GLN CB C 27.629 0.400 1 723 76 76 GLN CG C 33.720 0.400 1 724 76 76 GLN N N 115.930 0.400 1 725 76 76 GLN NE2 N 111.589 0.400 1 726 77 77 ARG H H 7.929 0.020 1 727 77 77 ARG HA H 4.118 0.020 1 728 77 77 ARG HB2 H 1.978 0.020 2 729 77 77 ARG HB3 H 1.968 0.020 2 730 77 77 ARG HD2 H 3.012 0.020 2 731 77 77 ARG HD3 H 2.984 0.020 2 732 77 77 ARG HG2 H 1.726 0.020 2 733 77 77 ARG HG3 H 1.720 0.020 2 734 77 77 ARG CA C 59.147 0.400 1 735 77 77 ARG CB C 29.334 0.400 1 736 77 77 ARG CD C 43.260 0.400 1 737 77 77 ARG CG C 27.114 0.400 1 738 77 77 ARG N N 121.198 0.400 1 739 78 78 ASN H H 8.302 0.020 1 740 78 78 ASN HA H 4.751 0.020 1 741 78 78 ASN HB2 H 3.059 0.020 2 742 78 78 ASN HB3 H 2.723 0.020 2 743 78 78 ASN HD21 H 7.024 0.020 2 744 78 78 ASN HD22 H 7.017 0.020 2 745 78 78 ASN CA C 56.120 0.400 1 746 78 78 ASN CB C 38.343 0.400 1 747 78 78 ASN N N 119.545 0.400 1 748 78 78 ASN ND2 N 110.642 0.400 1 749 79 79 LEU H H 8.260 0.020 1 750 79 79 LEU HA H 4.047 0.020 1 751 79 79 LEU HB2 H 2.017 0.020 2 752 79 79 LEU HB3 H 1.671 0.020 2 753 79 79 LEU HD1 H 1.028 0.020 2 754 79 79 LEU HD2 H 0.942 0.020 2 755 79 79 LEU HG H 1.883 0.020 1 756 79 79 LEU CA C 55.650 0.400 1 757 79 79 LEU CB C 41.547 0.400 1 758 79 79 LEU CD1 C 25.565 0.400 1 759 79 79 LEU CD2 C 23.762 0.400 1 760 79 79 LEU CG C 27.090 0.400 1 761 79 79 LEU N N 119.634 0.400 1 762 80 80 SER H H 8.402 0.020 1 763 80 80 SER N N 114.402 0.400 1 764 81 81 THR H H 7.897 0.020 1 765 81 81 THR HA H 3.969 0.020 1 766 81 81 THR HB H 4.640 0.020 1 767 81 81 THR CA C 66.498 0.400 1 768 81 81 THR CB C 67.772 0.400 1 769 81 81 THR N N 121.054 0.400 1 770 82 82 ILE H H 8.043 0.020 1 771 82 82 ILE HA H 3.630 0.020 1 772 82 82 ILE HB H 1.882 0.020 1 773 82 82 ILE HD1 H 0.218 0.020 1 774 82 82 ILE HG12 H 1.665 0.020 2 775 82 82 ILE HG13 H 0.226 0.020 2 776 82 82 ILE HG2 H 0.622 0.020 1 777 82 82 ILE CA C 66.306 0.400 1 778 82 82 ILE CB C 38.583 0.400 1 779 82 82 ILE CD1 C 13.959 0.400 1 780 82 82 ILE CG1 C 30.151 0.400 1 781 82 82 ILE CG2 C 17.360 0.400 1 782 82 82 ILE N N 122.189 0.400 1 783 83 83 LYS H H 8.135 0.020 1 784 83 83 LYS HA H 3.474 0.020 1 785 83 83 LYS HB2 H 1.617 0.020 2 786 83 83 LYS HB3 H 0.677 0.020 2 787 83 83 LYS HD2 H 1.205 0.020 2 788 83 83 LYS HD3 H 0.986 0.020 2 789 83 83 LYS HE2 H 2.700 0.020 2 790 83 83 LYS HE3 H 2.635 0.020 2 791 83 83 LYS HG2 H 0.931 0.020 2 792 83 83 LYS HG3 H 0.572 0.020 2 793 83 83 LYS CA C 59.916 0.400 1 794 83 83 LYS CB C 31.569 0.400 1 795 83 83 LYS CD C 29.322 0.400 1 796 83 83 LYS CE C 41.780 0.400 1 797 83 83 LYS CG C 24.636 0.400 1 798 83 83 LYS N N 118.830 0.400 1 799 84 84 ILE H H 7.332 0.020 1 800 84 84 ILE HA H 3.506 0.020 1 801 84 84 ILE HB H 2.006 0.020 1 802 84 84 ILE HD1 H 0.239 0.020 1 803 84 84 ILE HG12 H 1.111 0.020 2 804 84 84 ILE HG13 H 1.054 0.020 2 805 84 84 ILE HG2 H 1.049 0.020 1 806 84 84 ILE CA C 65.123 0.400 1 807 84 84 ILE CB C 37.632 0.400 1 808 84 84 ILE CD1 C 15.281 0.400 1 809 84 84 ILE CG1 C 28.394 0.400 1 810 84 84 ILE CG2 C 13.962 0.400 1 811 84 84 ILE N N 120.345 0.400 1 812 85 85 TYR H H 7.186 0.020 1 813 85 85 TYR HA H 3.926 0.020 1 814 85 85 TYR HB2 H 3.140 0.020 2 815 85 85 TYR HB3 H 3.104 0.020 2 816 85 85 TYR HD1 H 6.840 0.020 1 817 85 85 TYR HD2 H 6.840 0.020 1 818 85 85 TYR HE1 H 6.620 0.020 1 819 85 85 TYR HE2 H 6.620 0.020 1 820 85 85 TYR CA C 62.510 0.400 1 821 85 85 TYR CB C 39.412 0.400 1 822 85 85 TYR CD1 C 131.659 0.400 1 823 85 85 TYR CE1 C 117.810 0.400 1 824 85 85 TYR N N 118.743 0.400 1 825 86 86 VAL H H 8.616 0.020 1 826 86 86 VAL HA H 3.952 0.020 1 827 86 86 VAL HB H 2.320 0.020 1 828 86 86 VAL HG1 H 1.229 0.020 2 829 86 86 VAL HG2 H 1.181 0.020 2 830 86 86 VAL CA C 67.267 0.400 1 831 86 86 VAL CB C 31.809 0.400 1 832 86 86 VAL CG1 C 21.841 0.400 1 833 86 86 VAL CG2 C 25.205 0.400 1 834 86 86 VAL N N 121.622 0.400 1 835 87 87 SER H H 8.961 0.020 1 836 87 87 SER HA H 4.132 0.020 1 837 87 87 SER HB2 H 3.953 0.020 2 838 87 87 SER HB3 H 3.869 0.020 2 839 87 87 SER CA C 62.323 0.400 1 840 87 87 SER CB C 62.392 0.400 1 841 87 87 SER N N 114.706 0.400 1 842 88 88 ALA H H 7.498 0.020 1 843 88 88 ALA HA H 4.103 0.020 1 844 88 88 ALA HB H 1.039 0.020 1 845 88 88 ALA CA C 54.871 0.400 1 846 88 88 ALA CB C 17.373 0.400 1 847 88 88 ALA N N 123.467 0.400 1 848 89 89 ALA H H 8.100 0.020 1 849 89 89 ALA HA H 3.422 0.020 1 850 89 89 ALA HB H 1.470 0.020 1 851 89 89 ALA CA C 54.967 0.400 1 852 89 89 ALA CB C 17.816 0.400 1 853 89 89 ALA N N 121.498 0.400 1 854 90 90 ILE H H 8.393 0.020 1 855 90 90 ILE HA H 4.013 0.020 1 856 90 90 ILE HB H 1.927 0.020 1 857 90 90 ILE HD1 H 0.846 0.020 1 858 90 90 ILE HG12 H 1.936 0.020 2 859 90 90 ILE HG13 H 0.835 0.020 2 860 90 90 ILE HG2 H 0.856 0.020 1 861 90 90 ILE CA C 64.289 0.400 1 862 90 90 ILE CB C 38.406 0.400 1 863 90 90 ILE CD1 C 14.389 0.400 1 864 90 90 ILE CG1 C 29.243 0.400 1 865 90 90 ILE CG2 C 16.590 0.400 1 866 90 90 ILE N N 120.110 0.400 1 867 91 91 LYS H H 8.081 0.020 1 868 91 91 LYS HA H 4.045 0.020 1 869 91 91 LYS HB2 H 1.958 0.020 2 870 91 91 LYS HB3 H 1.956 0.020 2 871 91 91 LYS HD2 H 1.711 0.020 2 872 91 91 LYS HD3 H 1.709 0.020 2 873 91 91 LYS HE2 H 2.985 0.020 2 874 91 91 LYS HE3 H 2.977 0.020 2 875 91 91 LYS HG2 H 1.547 0.020 2 876 91 91 LYS HG3 H 1.494 0.020 2 877 91 91 LYS CA C 58.283 0.400 1 878 91 91 LYS CB C 31.953 0.400 1 879 91 91 LYS CD C 28.780 0.400 1 880 91 91 LYS CE C 41.780 0.400 1 881 91 91 LYS CG C 24.910 0.400 1 882 91 91 LYS N N 122.134 0.400 1 883 92 92 LYS H H 7.575 0.020 1 884 92 92 LYS HA H 4.051 0.020 1 885 92 92 LYS HB2 H 1.409 0.020 2 886 92 92 LYS HB3 H 1.251 0.020 2 887 92 92 LYS HD2 H 1.691 0.020 2 888 92 92 LYS HD3 H 1.690 0.020 2 889 92 92 LYS HE2 H 2.979 0.020 2 890 92 92 LYS HE3 H 2.978 0.020 2 891 92 92 LYS HG2 H 1.544 0.020 2 892 92 92 LYS HG3 H 1.535 0.020 2 893 92 92 LYS CA C 55.736 0.400 1 894 92 92 LYS CB C 32.529 0.400 1 895 92 92 LYS CD C 28.836 0.400 1 896 92 92 LYS CE C 41.780 0.400 1 897 92 92 LYS CG C 25.112 0.400 1 898 92 92 LYS N N 115.111 0.400 1 899 93 93 GLY H H 7.640 0.020 1 900 93 93 GLY HA2 H 4.012 0.020 2 901 93 93 GLY HA3 H 3.743 0.020 2 902 93 93 GLY CA C 45.021 0.400 1 903 93 93 GLY N N 105.864 0.400 1 904 94 94 TYR H H 7.678 0.020 1 905 94 94 TYR HA H 4.196 0.020 1 906 94 94 TYR HB2 H 1.631 0.020 2 907 94 94 TYR HB3 H 1.409 0.020 2 908 94 94 TYR HD1 H 6.341 0.020 1 909 94 94 TYR HD2 H 6.341 0.020 1 910 94 94 TYR HE1 H 6.877 0.020 1 911 94 94 TYR HE2 H 6.877 0.020 1 912 94 94 TYR CA C 56.649 0.400 1 913 94 94 TYR CB C 37.190 0.400 1 914 94 94 TYR CD1 C 131.243 0.400 1 915 94 94 TYR CE1 C 118.302 0.400 1 916 94 94 TYR N N 117.772 0.400 1 917 95 95 MET H H 6.822 0.020 1 918 95 95 MET HA H 4.424 0.020 1 919 95 95 MET HB2 H 2.247 0.020 2 920 95 95 MET HB3 H 1.590 0.020 2 921 95 95 MET HE H 2.343 0.020 1 922 95 95 MET HG2 H 2.598 0.020 2 923 95 95 MET HG3 H 2.599 0.020 2 924 95 95 MET CA C 54.199 0.400 1 925 95 95 MET CB C 37.575 0.400 1 926 95 95 MET CE C 17.52 0.400 1 927 95 95 MET CG C 32.332 0.400 1 928 95 95 MET N N 113.072 0.400 1 929 96 96 GLU H H 8.651 0.020 1 930 96 96 GLU HA H 4.325 0.020 1 931 96 96 GLU HB2 H 2.023 0.020 2 932 96 96 GLU HB3 H 1.904 0.020 2 933 96 96 GLU HG2 H 2.177 0.020 2 934 96 96 GLU HG3 H 2.177 0.020 2 935 96 96 GLU CA C 56.841 0.400 1 936 96 96 GLU CB C 31.526 0.400 1 937 96 96 GLU CG C 36.010 0.400 1 938 96 96 GLU N N 119.887 0.400 1 939 97 97 ASN H H 8.024 0.020 1 940 97 97 ASN HA H 4.793 0.020 1 941 97 97 ASN HB2 H 2.669 0.020 2 942 97 97 ASN HB3 H 2.663 0.020 2 943 97 97 ASN HD21 H 7.635 0.020 2 944 97 97 ASN HD22 H 7.019 0.020 2 945 97 97 ASN CA C 52.048 0.400 1 946 97 97 ASN CB C 40.616 0.400 1 947 97 97 ASN N N 116.867 0.400 1 948 97 97 ASN ND2 N 113.955 0.400 1 949 98 98 ASP H H 8.474 0.020 1 950 98 98 ASP HA H 4.937 0.020 1 951 98 98 ASP HB2 H 2.947 0.020 2 952 98 98 ASP HB3 H 2.535 0.020 2 953 98 98 ASP CA C 54.520 0.400 1 954 98 98 ASP CB C 41.706 0.400 1 955 98 98 ASP N N 119.956 0.400 1 956 99 99 PRO HA H 4.452 0.020 1 957 99 99 PRO HB2 H 2.031 0.020 2 958 99 99 PRO HB3 H 1.494 0.020 2 959 99 99 PRO HD2 H 4.173 0.020 2 960 99 99 PRO HD3 H 4.050 0.020 2 961 99 99 PRO HG2 H 1.804 0.020 2 962 99 99 PRO HG3 H 1.543 0.020 2 963 99 99 PRO CA C 63.760 0.400 1 964 99 99 PRO CB C 31.480 0.400 1 965 99 99 PRO CD C 50.031 0.400 1 966 99 99 PRO CG C 26.254 0.400 1 967 100 100 PHE H H 8.428 0.020 1 968 100 100 PHE HA H 4.417 0.020 1 969 100 100 PHE HB2 H 3.269 0.020 2 970 100 100 PHE HB3 H 3.183 0.020 2 971 100 100 PHE HD1 H 7.217 0.020 1 972 100 100 PHE HD2 H 7.217 0.020 1 973 100 100 PHE CA C 59.435 0.400 1 974 100 100 PHE CB C 38.511 0.400 1 975 100 100 PHE CD1 C 131.930 0.400 1 976 100 100 PHE N N 116.026 0.400 1 977 101 101 LYS H H 7.372 0.020 1 978 101 101 LYS HA H 4.004 0.020 1 979 101 101 LYS HB2 H 1.944 0.020 2 980 101 101 LYS HB3 H 1.825 0.020 2 981 101 101 LYS HD2 H 1.766 0.020 2 982 101 101 LYS HD3 H 1.714 0.020 2 983 101 101 LYS HE2 H 3.061 0.020 2 984 101 101 LYS HE3 H 3.058 0.020 2 985 101 101 LYS HG2 H 1.435 0.020 2 986 101 101 LYS HG3 H 1.434 0.020 2 987 101 101 LYS CA C 59.388 0.400 1 988 101 101 LYS CB C 32.409 0.400 1 989 101 101 LYS CD C 29.242 0.400 1 990 101 101 LYS CE C 41.780 0.400 1 991 101 101 LYS CG C 24.018 0.400 1 992 101 101 LYS N N 122.875 0.400 1 993 102 102 ASP H H 8.876 0.020 1 994 102 102 ASP HA H 4.838 0.020 1 995 102 102 ASP HB2 H 2.848 0.020 2 996 102 102 ASP HB3 H 2.475 0.020 2 997 102 102 ASP CA C 53.910 0.400 1 998 102 102 ASP CB C 41.058 0.400 1 999 102 102 ASP N N 118.685 0.400 1 1000 103 103 PHE H H 7.652 0.020 1 1001 103 103 PHE HA H 4.393 0.020 1 1002 103 103 PHE HB2 H 3.191 0.020 2 1003 103 103 PHE HB3 H 3.180 0.020 2 1004 103 103 PHE HD1 H 7.222 0.020 1 1005 103 103 PHE HD2 H 7.222 0.020 1 1006 103 103 PHE HE1 H 6.933 0.020 1 1007 103 103 PHE HE2 H 6.933 0.020 1 1008 103 103 PHE CA C 58.715 0.400 1 1009 103 103 PHE CB C 40.145 0.400 1 1010 103 103 PHE CD1 C 132.028 0.400 1 1011 103 103 PHE CE1 C 130.287 0.400 1 1012 103 103 PHE N N 120.780 0.400 1 1013 104 104 GLY H H 8.360 0.020 1 1014 104 104 GLY HA2 H 3.826 0.020 2 1015 104 104 GLY HA3 H 3.774 0.020 2 1016 104 104 GLY CA C 45.550 0.400 1 1017 104 104 GLY N N 110.690 0.400 1 1018 105 105 LEU H H 7.962 0.020 1 1019 105 105 LEU HA H 4.239 0.020 1 1020 105 105 LEU HB2 H 1.589 0.020 2 1021 105 105 LEU HB3 H 1.520 0.020 2 1022 105 105 LEU HD1 H 0.823 0.020 2 1023 105 105 LEU HD2 H 0.821 0.020 2 1024 105 105 LEU HG H 1.556 0.020 1 1025 105 105 LEU CA C 55.207 0.400 1 1026 105 105 LEU CB C 42.163 0.400 1 1027 105 105 LEU CD1 C 23.137 0.400 1 1028 105 105 LEU CD2 C 23.137 0.400 1 1029 105 105 LEU CG C 27.081 0.400 1 1030 105 105 LEU N N 120.878 0.400 1 1031 106 106 GLU H H 8.438 0.020 1 1032 106 106 GLU HA H 4.148 0.020 1 1033 106 106 GLU HB2 H 1.893 0.020 2 1034 106 106 GLU HB3 H 1.823 0.020 2 1035 106 106 GLU HG2 H 2.167 0.020 2 1036 106 106 GLU HG3 H 2.096 0.020 2 1037 106 106 GLU CA C 56.505 0.400 1 1038 106 106 GLU CB C 29.839 0.400 1 1039 106 106 GLU CG C 36.010 0.400 1 1040 106 106 GLU N N 120.199 0.400 1 1041 107 107 HIS H H 8.192 0.020 1 1042 107 107 HIS HA H 4.624 0.020 1 1043 107 107 HIS HB2 H 3.162 0.020 2 1044 107 107 HIS HB3 H 3.114 0.020 2 1045 107 107 HIS HD2 H 7.080 0.020 1 1046 107 107 HIS HE1 H 8.080 0.020 1 1047 107 107 HIS CA C 55.639 0.400 1 1048 107 107 HIS CB C 29.935 0.400 1 1049 107 107 HIS CD2 C 119.840 0.400 1 1050 107 107 HIS CE1 C 136.050 0.400 1 1051 107 107 HIS N N 119.385 0.400 1 1052 108 108 HIS H H 8.152 0.020 1 1053 108 108 HIS HA H 4.620 0.020 1 1054 108 108 HIS HB2 H 3.120 0.020 2 1055 108 108 HIS HB3 H 3.110 0.020 2 1056 108 108 HIS HD2 H 7.080 0.020 1 1057 108 108 HIS HE1 H 8.080 0.020 1 1058 108 108 HIS CA C 56.370 0.400 1 1059 108 108 HIS CB C 29.950 0.400 1 1060 108 108 HIS CD2 C 119.840 0.400 1 1061 108 108 HIS CE1 C 136.050 0.400 1 1062 108 108 HIS N N 125.207 0.400 1 stop_ save_