data_16030 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of protein BPP2914 from Bordetella parapertussis. Northeast Structural Genomics Consortium target BpR206 ; _BMRB_accession_number 16030 _BMRB_flat_file_name bmr16030.str _Entry_type original _Submission_date 2008-11-14 _Accession_date 2008-11-14 _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 Wu Yibing . . 2 Mills Jeffrey L. . 3 Wang Dongyan . . 4 Jiang Mei . . 5 Foote Erica L. . 6 Xiao Rong . . 7 Sathyamoorthy Bharathwaj . . 8 Sukumaran Dinesh . . 9 Nair Rajesh . . 10 Everett John K. . 11 Swapna G.V.T . . 12 Acton Thomas B. . 13 Rost Burkhard . . 14 Montelione Gaetano T. . 15 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" 667 "13C chemical shifts" 376 "15N chemical shifts" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-03-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of protein BPP2914 from Bordetella parapertussis. Northeast Structural Genomics Consortium target BpR206' _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 Wu Yibing . . 2 Mills Jeffrey L. . 3 Wang Dongyan . . 4 Jiang Mei . . 5 Foote Erica L. . 6 Xiao Rong . . 7 Sathyamoorthy Bharathwaj . . 8 Sukumaran Dinesh . . 9 Nair Rajesh . . 10 Everett John K. . 11 Swapna G.V.T . . 12 Acton Thomas B. . 13 Rost Burkhard . . 14 Montelione Gaetano T. . 15 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 NESG NMR structure stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name BPP2914 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BPP $BPP 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_BPP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BPP _Molecular_mass 13089.824 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; MQAITERLEAMLAQGTDNML LRFTLGKTYAEHEQFDAALP HLRAALDFDPTYSVAWKWLG KTLQGQGDRAGARQAWESGL AAAQSRGDQQVVKELQVFLR RLAREDALEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 ALA 4 ILE 5 THR 6 GLU 7 ARG 8 LEU 9 GLU 10 ALA 11 MET 12 LEU 13 ALA 14 GLN 15 GLY 16 THR 17 ASP 18 ASN 19 MET 20 LEU 21 LEU 22 ARG 23 PHE 24 THR 25 LEU 26 GLY 27 LYS 28 THR 29 TYR 30 ALA 31 GLU 32 HIS 33 GLU 34 GLN 35 PHE 36 ASP 37 ALA 38 ALA 39 LEU 40 PRO 41 HIS 42 LEU 43 ARG 44 ALA 45 ALA 46 LEU 47 ASP 48 PHE 49 ASP 50 PRO 51 THR 52 TYR 53 SER 54 VAL 55 ALA 56 TRP 57 LYS 58 TRP 59 LEU 60 GLY 61 LYS 62 THR 63 LEU 64 GLN 65 GLY 66 GLN 67 GLY 68 ASP 69 ARG 70 ALA 71 GLY 72 ALA 73 ARG 74 GLN 75 ALA 76 TRP 77 GLU 78 SER 79 GLY 80 LEU 81 ALA 82 ALA 83 ALA 84 GLN 85 SER 86 ARG 87 GLY 88 ASP 89 GLN 90 GLN 91 VAL 92 VAL 93 LYS 94 GLU 95 LEU 96 GLN 97 VAL 98 PHE 99 LEU 100 ARG 101 ARG 102 LEU 103 ALA 104 ARG 105 GLU 106 ASP 107 ALA 108 LEU 109 GLU 110 HIS 111 HIS 112 HIS 113 HIS 114 HIS 115 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-21 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 2KAT "Solution Structure Of Protein Bpp2914 From Bordetella Parapertussis. Northeast Structural Genomics Consortium Target Bpr206" 100.00 115 100.00 100.00 5.22e-76 DBJ BAO69438 "hypothetical protein BBS798_2713 [Bordetella bronchiseptica]" 93.04 111 98.13 100.00 7.40e-68 EMBL CAE33376 "conserved hypothetical protein [Bordetella bronchiseptica RB50]" 93.04 111 99.07 100.00 1.37e-68 EMBL CAE38207 "conserved hypothetical protein [Bordetella parapertussis]" 93.04 107 99.07 100.00 8.05e-69 EMBL CAE41600 "conserved hypothetical protein [Bordetella pertussis Tohama I]" 93.04 111 99.07 100.00 1.37e-68 EMBL CCJ49952 "conserved hypothetical protein [Bordetella parapertussis Bpp5]" 93.04 111 97.20 98.13 6.34e-67 EMBL CCJ52604 "conserved hypothetical protein [Bordetella bronchiseptica 253]" 93.04 111 99.07 100.00 1.37e-68 GB AEE66689 "hypothetical protein BPTD_1294 [Bordetella pertussis CS]" 93.04 111 99.07 100.00 1.37e-68 GB AIW92849 "hypothetical protein B1917_2548 [Bordetella pertussis B1917]" 93.04 111 99.07 100.00 1.37e-68 GB AIW95226 "hypothetical protein B1920_1300 [Bordetella pertussis B1920]" 93.04 111 99.07 100.00 1.37e-68 GB AJB27345 "hypothetical protein Q425_27770 [Bordetella pertussis 137]" 93.04 111 99.07 100.00 1.37e-68 GB ALH49899 "hypothetical protein B1838_2549 [Bordetella pertussis]" 93.04 111 99.07 100.00 1.37e-68 REF NP_880070 "hypothetical protein BP1304 [Bordetella pertussis Tohama I]" 93.04 111 99.07 100.00 1.37e-68 REF WP_003811313 "MULTISPECIES: hypothetical protein [Bordetella]" 93.04 111 99.07 100.00 1.37e-68 REF WP_015039931 "hypothetical protein [Bordetella parapertussis]" 93.04 111 97.20 98.13 6.34e-67 REF WP_029443804 "MULTISPECIES: hypothetical protein [Bordetella]" 90.43 108 99.04 100.00 2.16e-66 REF WP_041937430 "hypothetical protein [Bordetella parapertussis]" 90.43 104 99.04 100.00 1.06e-66 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BPP 'E. coli' 562 Eubacteria . Escherichia coli 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 $BPP 'recombinant technology' . Escherichia coli . 'pET 21-23C' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BPP 0.3 mM '[U-5% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'Ammonium Acetate' 20 mM 'natural abundance' NaCl 200 mM 'natural abundance' CaCl2 5 mM 'natural abundance' DTT 10 mM 'natural abundance' DSS 50 uM 'natural abundance' NaN3 .02 % 'natural abundance' stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BPP 0.3 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'Ammonium Acetate' 20 mM 'natural abundance' NaCl 200 mM 'natural abundance' CaCl2 5 mM 'natural abundance' DTT 10 mM 'natural abundance' DSS 50 uM 'natural abundance' NaN3 .02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_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_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_AutoStructure _Saveframe_category software _Name AutoStruct _Version . loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'peak picking' 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_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' 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 $sample_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_(4,3)D_GFT_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT HCCH-COSY' _Sample_label $sample_2 save_ save_3D,_15N-13C_RESOLVED_SIMULTANIOUS_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D, 15N-13C RESOLVED SIMULTANIOUS NOESY' _Sample_label $sample_2 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 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' 0.2 . M pH 4.5 . pH pressure 1 . atm temperature 278 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '(4,3)D GFT HCCH-COSY' '3D, 15N-13C RESOLVED SIMULTANIOUS NOESY' '3D HNCO' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name BPP _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.10 0.02 1 2 1 1 MET HB2 H 2.10 0.02 2 3 1 1 MET HB3 H 2.10 0.02 2 4 1 1 MET HG2 H 2.54 0.02 2 5 1 1 MET HG3 H 2.54 0.02 2 6 1 1 MET CA C 54.7 0.05 1 7 1 1 MET CB C 32.6 0.05 1 8 1 1 MET CG C 30.6 0.05 1 9 2 2 GLN H H 8.84 0.02 1 10 2 2 GLN HA H 4.31 0.02 1 11 2 2 GLN HB2 H 1.90 0.02 2 12 2 2 GLN HB3 H 2.01 0.02 2 13 2 2 GLN HE21 H 6.88 0.02 2 14 2 2 GLN HE22 H 7.63 0.02 2 15 2 2 GLN HG2 H 2.30 0.02 2 16 2 2 GLN HG3 H 2.30 0.02 2 17 2 2 GLN CA C 55.6 0.05 1 18 2 2 GLN CB C 29.9 0.05 1 19 2 2 GLN CG C 33.7 0.05 1 20 2 2 GLN N N 124.0 0.05 1 21 2 2 GLN NE2 N 115.0 0.05 1 22 3 3 ALA H H 8.78 0.02 1 23 3 3 ALA HA H 4.24 0.02 1 24 3 3 ALA HB H 1.40 0.02 1 25 3 3 ALA CA C 52.6 0.05 1 26 3 3 ALA CB C 18.8 0.05 1 27 3 3 ALA N N 127.5 0.05 1 28 4 4 ILE H H 8.49 0.02 1 29 4 4 ILE HA H 3.82 0.02 1 30 4 4 ILE HB H 1.79 0.02 1 31 4 4 ILE HD1 H 0.79 0.02 1 32 4 4 ILE HG12 H 1.44 0.02 2 33 4 4 ILE HG13 H 1.10 0.02 2 34 4 4 ILE HG2 H 0.78 0.02 1 35 4 4 ILE CA C 63.7 0.05 1 36 4 4 ILE CB C 37.8 0.05 1 37 4 4 ILE CD1 C 13.2 0.05 1 38 4 4 ILE CG1 C 28.7 0.05 1 39 4 4 ILE CG2 C 17.3 0.05 1 40 4 4 ILE N N 120.9 0.05 1 41 5 5 THR H H 7.73 0.02 1 42 5 5 THR HA H 3.54 0.02 1 43 5 5 THR HB H 3.82 0.02 1 44 5 5 THR HG2 H 0.56 0.02 1 45 5 5 THR CA C 64.7 0.05 1 46 5 5 THR CB C 66.7 0.05 1 47 5 5 THR CG2 C 21.9 0.05 1 48 5 5 THR N N 110.7 0.05 1 49 6 6 GLU H H 7.22 0.02 1 50 6 6 GLU HA H 3.94 0.02 1 51 6 6 GLU HB2 H 2.09 0.02 2 52 6 6 GLU HB3 H 2.03 0.02 2 53 6 6 GLU HG2 H 2.31 0.02 2 54 6 6 GLU HG3 H 2.31 0.02 2 55 6 6 GLU CA C 59.2 0.05 1 56 6 6 GLU CB C 28.9 0.05 1 57 6 6 GLU CG C 35.7 0.05 1 58 6 6 GLU N N 120.4 0.05 1 59 7 7 ARG H H 7.93 0.02 1 60 7 7 ARG HA H 3.95 0.02 1 61 7 7 ARG HB2 H 1.83 0.02 2 62 7 7 ARG HB3 H 1.83 0.02 2 63 7 7 ARG HD2 H 3.13 0.02 2 64 7 7 ARG HD3 H 3.13 0.02 2 65 7 7 ARG HG2 H 1.78 0.02 2 66 7 7 ARG HG3 H 1.61 0.02 2 67 7 7 ARG CA C 59.1 0.05 1 68 7 7 ARG CB C 30.1 0.05 1 69 7 7 ARG CD C 43.5 0.05 1 70 7 7 ARG CG C 27.3 0.05 1 71 7 7 ARG N N 119.9 0.05 1 72 8 8 LEU H H 8.13 0.02 1 73 8 8 LEU HA H 4.15 0.02 1 74 8 8 LEU HB2 H 1.48 0.02 2 75 8 8 LEU HB3 H 1.21 0.02 2 76 8 8 LEU HD1 H 0.81 0.02 2 77 8 8 LEU HD2 H 0.68 0.02 2 78 8 8 LEU HG H 1.85 0.02 1 79 8 8 LEU CA C 57.8 0.05 1 80 8 8 LEU CB C 41.0 0.05 1 81 8 8 LEU CD1 C 22.1 0.05 1 82 8 8 LEU CD2 C 25.4 0.05 1 83 8 8 LEU CG C 27.2 0.05 1 84 8 8 LEU N N 119.6 0.05 1 85 9 9 GLU H H 8.53 0.02 1 86 9 9 GLU HA H 4.15 0.02 1 87 9 9 GLU HB2 H 1.94 0.02 2 88 9 9 GLU HB3 H 2.06 0.02 2 89 9 9 GLU HG2 H 2.46 0.02 2 90 9 9 GLU HG3 H 2.51 0.02 2 91 9 9 GLU CA C 59.1 0.05 1 92 9 9 GLU CB C 28.3 0.05 1 93 9 9 GLU CG C 34.2 0.05 1 94 9 9 GLU N N 118.2 0.05 1 95 10 10 ALA H H 7.80 0.02 1 96 10 10 ALA HA H 4.23 0.02 1 97 10 10 ALA HB H 1.47 0.02 1 98 10 10 ALA CA C 55.0 0.05 1 99 10 10 ALA CB C 17.2 0.05 1 100 10 10 ALA N N 122.9 0.05 1 101 11 11 MET H H 7.70 0.02 1 102 11 11 MET HA H 4.04 0.02 1 103 11 11 MET HB2 H 2.53 0.02 2 104 11 11 MET HB3 H 2.72 0.02 2 105 11 11 MET HE H 2.02 0.02 1 106 11 11 MET HG2 H 2.26 0.02 2 107 11 11 MET HG3 H 1.99 0.02 2 108 11 11 MET CA C 58.9 0.05 1 109 11 11 MET CB C 31.8 0.05 1 110 11 11 MET CE C 16.6 0.05 1 111 11 11 MET CG C 32.9 0.05 1 112 11 11 MET N N 118.8 0.05 1 113 12 12 LEU H H 8.07 0.02 1 114 12 12 LEU HA H 4.87 0.02 1 115 12 12 LEU HB2 H 1.64 0.02 2 116 12 12 LEU HB3 H 1.89 0.02 2 117 12 12 LEU HD1 H 0.95 0.02 2 118 12 12 LEU HD2 H 0.91 0.02 2 119 12 12 LEU HG H 1.54 0.02 1 120 12 12 LEU CA C 56.9 0.05 1 121 12 12 LEU CB C 41.9 0.05 1 122 12 12 LEU CD1 C 26.8 0.05 1 123 12 12 LEU CD2 C 23.6 0.05 1 124 12 12 LEU CG C 26.8 0.05 1 125 12 12 LEU N N 122.5 0.05 1 126 13 13 ALA H H 8.15 0.02 1 127 13 13 ALA HA H 4.13 0.02 1 128 13 13 ALA HB H 1.51 0.02 1 129 13 13 ALA CA C 54.1 0.05 1 130 13 13 ALA CB C 17.7 0.05 1 131 13 13 ALA N N 122.3 0.05 1 132 14 14 GLN H H 7.56 0.02 1 133 14 14 GLN HA H 4.34 0.02 1 134 14 14 GLN HB2 H 2.32 0.02 2 135 14 14 GLN HB3 H 2.17 0.02 2 136 14 14 GLN HE21 H 7.49 0.02 2 137 14 14 GLN HE22 H 6.84 0.02 2 138 14 14 GLN HG2 H 2.48 0.02 2 139 14 14 GLN HG3 H 2.56 0.02 2 140 14 14 GLN CA C 55.5 0.05 1 141 14 14 GLN CB C 28.7 0.05 1 142 14 14 GLN CG C 33.8 0.05 1 143 14 14 GLN N N 115.1 0.05 1 144 14 14 GLN NE2 N 114.9 0.05 1 145 15 15 GLY H H 7.87 0.02 1 146 15 15 GLY HA2 H 3.72 0.02 2 147 15 15 GLY HA3 H 4.43 0.02 2 148 15 15 GLY CA C 45.1 0.05 1 149 15 15 GLY N N 106.8 0.05 1 150 16 16 THR H H 7.98 0.02 1 151 16 16 THR HA H 4.19 0.02 1 152 16 16 THR HB H 4.91 0.02 1 153 16 16 THR HG2 H 1.04 0.02 1 154 16 16 THR CA C 62.6 0.05 1 155 16 16 THR CB C 68.8 0.05 1 156 16 16 THR CG2 C 21.3 0.05 1 157 16 16 THR N N 120.8 0.05 1 158 17 17 ASP H H 8.11 0.02 1 159 17 17 ASP HA H 4.83 0.02 1 160 17 17 ASP HB2 H 2.43 0.02 2 161 17 17 ASP HB3 H 2.82 0.02 2 162 17 17 ASP CA C 53.3 0.05 1 163 17 17 ASP CB C 42.7 0.05 1 164 17 17 ASP N N 122.8 0.05 1 165 18 18 ASN HA H 3.46 0.02 1 166 18 18 ASN HB2 H 2.50 0.02 2 167 18 18 ASN HB3 H 2.96 0.02 2 168 18 18 ASN HD21 H 7.59 0.02 2 169 18 18 ASN HD22 H 6.68 0.02 2 170 18 18 ASN CA C 52.2 0.05 1 171 18 18 ASN CB C 39.6 0.05 1 172 18 18 ASN ND2 N 118.3 0.05 1 173 19 19 MET H H 8.26 0.02 1 174 19 19 MET HA H 3.65 0.02 1 175 19 19 MET HB2 H 1.92 0.02 2 176 19 19 MET HB3 H 1.92 0.02 2 177 19 19 MET HE H 1.30 0.02 1 178 19 19 MET HG2 H 2.60 0.02 2 179 19 19 MET HG3 H 2.46 0.02 2 180 19 19 MET CA C 61.1 0.05 1 181 19 19 MET CB C 32.9 0.05 1 182 19 19 MET CE C 16.7 0.05 1 183 19 19 MET CG C 31.9 0.05 1 184 19 19 MET N N 119.1 0.05 1 185 20 20 LEU H H 8.35 0.02 1 186 20 20 LEU HA H 4.22 0.02 1 187 20 20 LEU HB2 H 1.59 0.02 2 188 20 20 LEU HB3 H 1.56 0.02 2 189 20 20 LEU HD1 H 0.92 0.02 2 190 20 20 LEU HD2 H 0.82 0.02 2 191 20 20 LEU HG H 1.54 0.02 1 192 20 20 LEU CA C 57.5 0.05 1 193 20 20 LEU CB C 41.2 0.05 1 194 20 20 LEU CD1 C 23.6 0.05 1 195 20 20 LEU CD2 C 27.0 0.05 1 196 20 20 LEU CG C 26.8 0.05 1 197 20 20 LEU N N 120.4 0.05 1 198 21 21 LEU H H 8.52 0.02 1 199 21 21 LEU HA H 3.91 0.02 1 200 21 21 LEU HB2 H 1.42 0.02 2 201 21 21 LEU HB3 H 1.72 0.02 2 202 21 21 LEU HD1 H 0.81 0.02 2 203 21 21 LEU HD2 H 0.76 0.02 2 204 21 21 LEU HG H 1.54 0.02 1 205 21 21 LEU CA C 59.2 0.05 1 206 21 21 LEU CB C 42.4 0.05 1 207 21 21 LEU CD1 C 24.7 0.05 1 208 21 21 LEU CD2 C 24.1 0.05 1 209 21 21 LEU CG C 26.8 0.05 1 210 21 21 LEU N N 125.5 0.05 1 211 22 22 ARG H H 7.83 0.02 1 212 22 22 ARG HA H 4.23 0.02 1 213 22 22 ARG HB2 H 3.00 0.02 2 214 22 22 ARG HB3 H 3.00 0.02 2 215 22 22 ARG HD2 H 2.81 0.02 2 216 22 22 ARG HD3 H 2.81 0.02 2 217 22 22 ARG HG2 H 1.58 0.02 2 218 22 22 ARG HG3 H 1.58 0.02 2 219 22 22 ARG CA C 57.3 0.05 1 220 22 22 ARG CB C 28.8 0.05 1 221 22 22 ARG CD C 43.1 0.05 1 222 22 22 ARG CG C 27.3 0.05 1 223 22 22 ARG N N 117.2 0.05 1 224 23 23 PHE H H 9.38 0.02 1 225 23 23 PHE HA H 3.95 0.02 1 226 23 23 PHE HB2 H 3.13 0.02 2 227 23 23 PHE HB3 H 3.19 0.02 2 228 23 23 PHE HD1 H 6.96 0.02 3 229 23 23 PHE HD2 H 6.96 0.02 3 230 23 23 PHE HE1 H 7.11 0.02 3 231 23 23 PHE HE2 H 7.11 0.02 3 232 23 23 PHE HZ H 7.27 0.02 1 233 23 23 PHE CA C 61.5 0.05 1 234 23 23 PHE CB C 40.2 0.05 1 235 23 23 PHE CD1 C 128.3 0.05 1 236 23 23 PHE CE1 C 130.5 0.05 1 237 23 23 PHE CZ C 129.1 0.05 1 238 23 23 PHE N N 118.5 0.05 1 239 24 24 THR H H 8.60 0.02 1 240 24 24 THR HA H 4.03 0.02 1 241 24 24 THR HB H 3.13 0.02 1 242 24 24 THR HG2 H 0.92 0.02 1 243 24 24 THR CA C 68.0 0.05 1 244 24 24 THR CB C 67.4 0.05 1 245 24 24 THR CG2 C 20.7 0.05 1 246 24 24 THR N N 115.4 0.05 1 247 25 25 LEU H H 8.20 0.02 1 248 25 25 LEU HA H 3.39 0.02 1 249 25 25 LEU HB2 H 1.03 0.02 2 250 25 25 LEU HB3 H 1.36 0.02 2 251 25 25 LEU HD1 H 0.40 0.02 2 252 25 25 LEU HD2 H 0.29 0.02 2 253 25 25 LEU HG H 1.19 0.02 1 254 25 25 LEU CA C 58.2 0.05 1 255 25 25 LEU CB C 42.2 0.05 1 256 25 25 LEU CD1 C 25.0 0.05 1 257 25 25 LEU CD2 C 24.4 0.05 1 258 25 25 LEU CG C 26.7 0.05 1 259 25 25 LEU N N 124.5 0.05 1 260 26 26 GLY H H 8.52 0.02 1 261 26 26 GLY HA2 H 3.91 0.02 2 262 26 26 GLY HA3 H 3.57 0.02 2 263 26 26 GLY CA C 48.4 0.05 1 264 26 26 GLY N N 104.6 0.05 1 265 27 27 LYS H H 8.73 0.02 1 266 27 27 LYS HA H 2.97 0.02 1 267 27 27 LYS HB2 H 0.68 0.02 2 268 27 27 LYS HB3 H 0.13 0.02 2 269 27 27 LYS HD2 H 0.98 0.02 2 270 27 27 LYS HD3 H 0.89 0.02 2 271 27 27 LYS HE2 H 2.51 0.02 2 272 27 27 LYS HE3 H 2.67 0.02 2 273 27 27 LYS HG2 H 0.02 0.02 2 274 27 27 LYS HG3 H -0.76 0.02 2 275 27 27 LYS CA C 59.1 0.05 1 276 27 27 LYS CB C 31.4 0.05 1 277 27 27 LYS CD C 29.7 0.05 1 278 27 27 LYS CE C 41.6 0.05 1 279 27 27 LYS CG C 22.8 0.05 1 280 27 27 LYS N N 121.2 0.05 1 281 28 28 THR H H 7.42 0.02 1 282 28 28 THR HA H 3.68 0.02 1 283 28 28 THR HB H 3.67 0.02 1 284 28 28 THR HG2 H 0.89 0.02 1 285 28 28 THR CA C 67.1 0.05 1 286 28 28 THR CB C 67.7 0.05 1 287 28 28 THR CG2 C 21.4 0.05 1 288 28 28 THR N N 114.5 0.05 1 289 29 29 TYR H H 8.22 0.02 1 290 29 29 TYR HA H 4.38 0.02 1 291 29 29 TYR HB2 H 2.68 0.02 2 292 29 29 TYR HB3 H 3.57 0.02 2 293 29 29 TYR HD1 H 6.96 0.02 3 294 29 29 TYR HD2 H 6.96 0.02 3 295 29 29 TYR HE1 H 6.68 0.02 3 296 29 29 TYR HE2 H 6.68 0.02 3 297 29 29 TYR CA C 61.4 0.05 1 298 29 29 TYR CB C 37.1 0.05 1 299 29 29 TYR CD1 C 132.2 0.05 1 300 29 29 TYR CE1 C 117.1 0.05 1 301 29 29 TYR N N 120.4 0.05 1 302 30 30 ALA H H 8.50 0.02 1 303 30 30 ALA HA H 3.77 0.02 1 304 30 30 ALA HB H 1.80 0.02 1 305 30 30 ALA CA C 56.0 0.05 1 306 30 30 ALA CB C 18.2 0.05 1 307 30 30 ALA N N 123.3 0.05 1 308 31 31 GLU H H 8.94 0.02 1 309 31 31 GLU HA H 4.18 0.02 1 310 31 31 GLU HB2 H 1.83 0.02 2 311 31 31 GLU HB3 H 2.19 0.02 2 312 31 31 GLU HG2 H 2.38 0.02 2 313 31 31 GLU HG3 H 2.21 0.02 2 314 31 31 GLU CA C 58.6 0.05 1 315 31 31 GLU CB C 28.7 0.05 1 316 31 31 GLU CG C 36.0 0.05 1 317 31 31 GLU N N 120.7 0.05 1 318 32 32 HIS H H 7.34 0.02 1 319 32 32 HIS HA H 4.74 0.02 1 320 32 32 HIS HB2 H 3.65 0.02 2 321 32 32 HIS HB3 H 3.07 0.02 2 322 32 32 HIS HD2 H 7.38 0.02 1 323 32 32 HIS HE1 H 8.08 0.02 1 324 32 32 HIS CA C 54.8 0.05 1 325 32 32 HIS CB C 28.2 0.05 1 326 32 32 HIS CD2 C 119.4 0.05 1 327 32 32 HIS CE1 C 136.1 0.05 1 328 32 32 HIS N N 115.3 0.05 1 329 33 33 GLU H H 7.83 0.02 1 330 33 33 GLU HA H 2.50 0.02 1 331 33 33 GLU HB2 H 2.21 0.02 2 332 33 33 GLU HB3 H 2.03 0.02 2 333 33 33 GLU HG2 H 2.25 0.02 2 334 33 33 GLU HG3 H 2.23 0.02 2 335 33 33 GLU CA C 56.8 0.05 1 336 33 33 GLU CB C 25.0 0.05 1 337 33 33 GLU CG C 35.4 0.05 1 338 33 33 GLU N N 112.2 0.05 1 339 34 34 GLN H H 8.03 0.02 1 340 34 34 GLN HA H 4.46 0.02 1 341 34 34 GLN HB2 H 2.03 0.02 2 342 34 34 GLN HB3 H 2.22 0.02 2 343 34 34 GLN HE21 H 7.50 0.02 2 344 34 34 GLN HE22 H 6.87 0.02 2 345 34 34 GLN HG2 H 2.24 0.02 2 346 34 34 GLN HG3 H 2.24 0.02 2 347 34 34 GLN CA C 53.2 0.05 1 348 34 34 GLN CB C 26.5 0.05 1 349 34 34 GLN CG C 33.4 0.05 1 350 34 34 GLN N N 121.0 0.05 1 351 34 34 GLN NE2 N 114.3 0.05 1 352 35 35 PHE H H 7.05 0.02 1 353 35 35 PHE HA H 4.18 0.02 1 354 35 35 PHE HB2 H 3.31 0.02 2 355 35 35 PHE HB3 H 2.94 0.02 2 356 35 35 PHE HD1 H 7.31 0.02 3 357 35 35 PHE HD2 H 7.31 0.02 3 358 35 35 PHE HE1 H 7.52 0.02 3 359 35 35 PHE HE2 H 7.52 0.02 3 360 35 35 PHE HZ H 7.53 0.02 1 361 35 35 PHE CA C 60.7 0.05 1 362 35 35 PHE CB C 38.2 0.05 1 363 35 35 PHE CD1 C 130.9 0.05 1 364 35 35 PHE CE1 C 132.1 0.05 1 365 35 35 PHE CZ C 130.2 0.05 1 366 35 35 PHE N N 118.6 0.05 1 367 36 36 ASP H H 8.41 0.02 1 368 36 36 ASP HA H 4.20 0.02 1 369 36 36 ASP HB2 H 2.66 0.02 2 370 36 36 ASP HB3 H 2.57 0.02 2 371 36 36 ASP CA C 56.7 0.05 1 372 36 36 ASP CB C 38.8 0.05 1 373 36 36 ASP N N 117.0 0.05 1 374 37 37 ALA H H 7.54 0.02 1 375 37 37 ALA HA H 3.86 0.02 1 376 37 37 ALA HB H 0.41 0.02 1 377 37 37 ALA CA C 52.9 0.05 1 378 37 37 ALA CB C 16.3 0.05 1 379 37 37 ALA N N 120.9 0.05 1 380 38 38 ALA H H 7.70 0.02 1 381 38 38 ALA HA H 4.21 0.02 1 382 38 38 ALA HB H 1.79 0.02 1 383 38 38 ALA CA C 55.1 0.05 1 384 38 38 ALA CB C 20.5 0.05 1 385 38 38 ALA N N 117.6 0.05 1 386 39 39 LEU H H 7.43 0.02 1 387 39 39 LEU HA H 4.05 0.02 1 388 39 39 LEU HB2 H 1.60 0.02 2 389 39 39 LEU HB3 H 1.92 0.02 2 390 39 39 LEU HD1 H 0.86 0.02 2 391 39 39 LEU HD2 H 0.95 0.02 2 392 39 39 LEU HG H 1.61 0.02 1 393 39 39 LEU CA C 60.5 0.05 1 394 39 39 LEU CB C 39.2 0.05 1 395 39 39 LEU CD1 C 24.4 0.05 1 396 39 39 LEU CD2 C 25.4 0.05 1 397 39 39 LEU CG C 26.7 0.05 1 398 39 39 LEU N N 114.9 0.05 1 399 40 40 PRO HA H 4.18 0.02 1 400 40 40 PRO HB2 H 1.36 0.02 2 401 40 40 PRO HB3 H 2.09 0.02 2 402 40 40 PRO HD2 H 3.80 0.02 2 403 40 40 PRO HD3 H 3.50 0.02 2 404 40 40 PRO HG2 H 1.84 0.02 2 405 40 40 PRO HG3 H 1.61 0.02 2 406 40 40 PRO CA C 65.1 0.05 1 407 40 40 PRO CB C 30.6 0.05 1 408 40 40 PRO CD C 49.9 0.05 1 409 40 40 PRO CG C 28.1 0.05 1 410 41 41 HIS H H 6.57 0.02 1 411 41 41 HIS HA H 4.74 0.02 1 412 41 41 HIS HB2 H 3.72 0.02 2 413 41 41 HIS HB3 H 2.87 0.02 2 414 41 41 HIS HD2 H 7.60 0.02 1 415 41 41 HIS HE1 H 7.86 0.02 1 416 41 41 HIS CA C 58.8 0.05 1 417 41 41 HIS CB C 30.8 0.05 1 418 41 41 HIS CD2 C 116.8 0.05 1 419 41 41 HIS CE1 C 136.1 0.05 1 420 41 41 HIS N N 116.5 0.05 1 421 42 42 LEU H H 8.14 0.02 1 422 42 42 LEU HA H 4.12 0.02 1 423 42 42 LEU HB2 H 1.56 0.02 2 424 42 42 LEU HB3 H 1.89 0.02 2 425 42 42 LEU HD1 H 0.87 0.02 2 426 42 42 LEU HD2 H 1.04 0.02 2 427 42 42 LEU HG H 1.26 0.02 1 428 42 42 LEU CA C 57.8 0.05 1 429 42 42 LEU CB C 42.1 0.05 1 430 42 42 LEU CD1 C 27.0 0.05 1 431 42 42 LEU CD2 C 22.4 0.05 1 432 42 42 LEU CG C 26.9 0.05 1 433 42 42 LEU N N 119.9 0.05 1 434 43 43 ARG H H 8.30 0.02 1 435 43 43 ARG HA H 3.74 0.02 1 436 43 43 ARG HB2 H 1.48 0.02 2 437 43 43 ARG HB3 H 1.74 0.02 2 438 43 43 ARG HD2 H 3.03 0.02 2 439 43 43 ARG HD3 H 3.03 0.02 2 440 43 43 ARG HG2 H 0.86 0.02 2 441 43 43 ARG HG3 H 1.90 0.02 2 442 43 43 ARG CA C 59.7 0.05 1 443 43 43 ARG CB C 28.3 0.05 1 444 43 43 ARG CD C 43.1 0.05 1 445 43 43 ARG CG C 29.8 0.05 1 446 43 43 ARG N N 116.4 0.05 1 447 44 44 ALA H H 7.85 0.02 1 448 44 44 ALA HA H 4.06 0.02 1 449 44 44 ALA HB H 1.51 0.02 1 450 44 44 ALA CA C 54.6 0.05 1 451 44 44 ALA CB C 17.0 0.05 1 452 44 44 ALA N N 121.0 0.05 1 453 45 45 ALA H H 8.44 0.02 1 454 45 45 ALA HA H 4.27 0.02 1 455 45 45 ALA HB H 1.73 0.02 1 456 45 45 ALA CA C 56.2 0.05 1 457 45 45 ALA CB C 17.0 0.05 1 458 45 45 ALA N N 121.2 0.05 1 459 46 46 LEU H H 7.31 0.02 1 460 46 46 LEU HA H 4.01 0.02 1 461 46 46 LEU HB2 H 0.80 0.02 2 462 46 46 LEU HB3 H 1.42 0.02 2 463 46 46 LEU HD1 H -0.50 0.02 2 464 46 46 LEU HD2 H -0.07 0.02 2 465 46 46 LEU HG H 1.15 0.02 1 466 46 46 LEU CA C 55.9 0.05 1 467 46 46 LEU CB C 42.2 0.05 1 468 46 46 LEU CD1 C 25.4 0.05 1 469 46 46 LEU CD2 C 21.3 0.05 1 470 46 46 LEU CG C 26.8 0.05 1 471 46 46 LEU N N 116.8 0.05 1 472 47 47 ASP H H 7.59 0.02 1 473 47 47 ASP HA H 4.44 0.02 1 474 47 47 ASP HB2 H 2.48 0.02 2 475 47 47 ASP HB3 H 2.58 0.02 2 476 47 47 ASP CA C 55.5 0.05 1 477 47 47 ASP CB C 39.2 0.05 1 478 47 47 ASP N N 118.9 0.05 1 479 48 48 PHE H H 7.49 0.02 1 480 48 48 PHE HA H 4.45 0.02 1 481 48 48 PHE HB2 H 3.20 0.02 2 482 48 48 PHE HB3 H 3.20 0.02 2 483 48 48 PHE HD1 H 7.26 0.02 3 484 48 48 PHE HD2 H 7.26 0.02 3 485 48 48 PHE HE1 H 7.23 0.02 3 486 48 48 PHE HE2 H 7.23 0.02 3 487 48 48 PHE HZ H 6.82 0.02 1 488 48 48 PHE CA C 61.2 0.05 1 489 48 48 PHE CB C 39.6 0.05 1 490 48 48 PHE CD1 C 131.2 0.05 1 491 48 48 PHE CE1 C 131.1 0.05 1 492 48 48 PHE CZ C 129.8 0.05 1 493 48 48 PHE N N 117.2 0.05 1 494 49 49 ASP H H 7.79 0.02 1 495 49 49 ASP HA H 4.98 0.02 1 496 49 49 ASP HB2 H 2.57 0.02 2 497 49 49 ASP HB3 H 2.99 0.02 2 498 49 49 ASP CA C 51.0 0.05 1 499 49 49 ASP CB C 41.8 0.05 1 500 49 49 ASP N N 113.5 0.05 1 501 50 50 PRO HA H 4.78 0.02 1 502 50 50 PRO HB2 H 2.64 0.02 2 503 50 50 PRO HB3 H 2.26 0.02 2 504 50 50 PRO HD2 H 3.98 0.02 2 505 50 50 PRO HD3 H 3.61 0.02 2 506 50 50 PRO HG2 H 2.06 0.02 2 507 50 50 PRO HG3 H 2.25 0.02 2 508 50 50 PRO CA C 64.0 0.05 1 509 50 50 PRO CB C 32.0 0.05 1 510 50 50 PRO CD C 50.3 0.05 1 511 50 50 PRO CG C 26.6 0.05 1 512 51 51 THR H H 8.64 0.02 1 513 51 51 THR HA H 4.62 0.02 1 514 51 51 THR HB H 4.67 0.02 1 515 51 51 THR HG2 H 1.27 0.02 1 516 51 51 THR CA C 60.9 0.05 1 517 51 51 THR CB C 68.6 0.05 1 518 51 51 THR CG2 C 21.4 0.05 1 519 51 51 THR N N 111.9 0.05 1 520 52 52 TYR H H 7.35 0.02 1 521 52 52 TYR HA H 4.82 0.02 1 522 52 52 TYR HB2 H 3.26 0.02 2 523 52 52 TYR HB3 H 2.96 0.02 2 524 52 52 TYR HD1 H 6.93 0.02 3 525 52 52 TYR HD2 H 6.93 0.02 3 526 52 52 TYR HE1 H 6.18 0.02 3 527 52 52 TYR HE2 H 6.18 0.02 3 528 52 52 TYR CA C 56.1 0.05 1 529 52 52 TYR CB C 35.9 0.05 1 530 52 52 TYR CD1 C 131.7 0.05 1 531 52 52 TYR CE1 C 117.8 0.05 1 532 52 52 TYR N N 122.6 0.05 1 533 53 53 SER H H 8.48 0.02 1 534 53 53 SER HA H 4.17 0.02 1 535 53 53 SER HB2 H 3.84 0.02 2 536 53 53 SER HB3 H 3.95 0.02 2 537 53 53 SER CA C 62.9 0.05 1 538 53 53 SER CB C 62.9 0.05 1 539 53 53 SER N N 127.1 0.05 1 540 54 54 VAL H H 7.86 0.02 1 541 54 54 VAL HA H 3.85 0.02 1 542 54 54 VAL HB H 1.90 0.02 1 543 54 54 VAL HG1 H 0.89 0.02 2 544 54 54 VAL HG2 H 0.57 0.02 2 545 54 54 VAL CA C 65.5 0.05 1 546 54 54 VAL CB C 31.2 0.05 1 547 54 54 VAL CG1 C 22.8 0.05 1 548 54 54 VAL CG2 C 21.2 0.05 1 549 54 54 VAL N N 116.8 0.05 1 550 55 55 ALA H H 7.12 0.02 1 551 55 55 ALA HA H 4.49 0.02 1 552 55 55 ALA HB H 1.46 0.02 1 553 55 55 ALA CA C 55.7 0.05 1 554 55 55 ALA CB C 16.7 0.05 1 555 55 55 ALA N N 123.0 0.05 1 556 56 56 TRP H H 7.34 0.02 1 557 56 56 TRP HA H 4.16 0.02 1 558 56 56 TRP HB2 H 3.48 0.02 2 559 56 56 TRP HB3 H 3.56 0.02 2 560 56 56 TRP HD1 H 6.61 0.02 1 561 56 56 TRP HE1 H 10.21 0.02 1 562 56 56 TRP HE3 H 6.85 0.02 1 563 56 56 TRP HH2 H 7.23 0.02 1 564 56 56 TRP HZ2 H 7.53 0.02 1 565 56 56 TRP HZ3 H 7.17 0.02 1 566 56 56 TRP CA C 60.7 0.05 1 567 56 56 TRP CB C 30.1 0.05 1 568 56 56 TRP CD1 C 125.1 0.05 1 569 56 56 TRP CE3 C 120.4 0.05 1 570 56 56 TRP CH2 C 125.1 0.05 1 571 56 56 TRP CZ2 C 114.2 0.05 1 572 56 56 TRP CZ3 C 121.6 0.05 1 573 56 56 TRP N N 119.3 0.05 1 574 56 56 TRP NE1 N 130.5 0.05 1 575 57 57 LYS H H 8.33 0.02 1 576 57 57 LYS HA H 3.97 0.02 1 577 57 57 LYS HB2 H 2.64 0.02 2 578 57 57 LYS HB3 H 2.25 0.02 2 579 57 57 LYS HD2 H 1.61 0.02 2 580 57 57 LYS HD3 H 1.61 0.02 2 581 57 57 LYS HE2 H 2.88 0.02 2 582 57 57 LYS HE3 H 2.88 0.02 2 583 57 57 LYS HG2 H 1.53 0.02 2 584 57 57 LYS HG3 H 1.34 0.02 2 585 57 57 LYS CA C 59.3 0.05 1 586 57 57 LYS CB C 34.4 0.05 1 587 57 57 LYS CD C 29.1 0.05 1 588 57 57 LYS CE C 41.8 0.05 1 589 57 57 LYS CG C 25.1 0.05 1 590 57 57 LYS N N 117.7 0.05 1 591 58 58 TRP H H 8.17 0.02 1 592 58 58 TRP HA H 4.23 0.02 1 593 58 58 TRP HB2 H 3.33 0.02 2 594 58 58 TRP HB3 H 3.23 0.02 2 595 58 58 TRP HD1 H 7.95 0.02 1 596 58 58 TRP HE1 H 11.06 0.02 1 597 58 58 TRP HE3 H 7.43 0.02 1 598 58 58 TRP HH2 H 7.44 0.02 1 599 58 58 TRP HZ2 H 7.68 0.02 1 600 58 58 TRP HZ3 H 7.06 0.02 1 601 58 58 TRP CA C 61.6 0.05 1 602 58 58 TRP CB C 29.0 0.05 1 603 58 58 TRP CD1 C 126.7 0.05 1 604 58 58 TRP CE3 C 117.2 0.05 1 605 58 58 TRP CH2 C 125.7 0.05 1 606 58 58 TRP CZ2 C 114.8 0.05 1 607 58 58 TRP CZ3 C 122.2 0.05 1 608 58 58 TRP N N 119.1 0.05 1 609 58 58 TRP NE1 N 132.0 0.05 1 610 59 59 LEU H H 9.50 0.02 1 611 59 59 LEU HA H 4.09 0.02 1 612 59 59 LEU HB2 H 2.09 0.02 2 613 59 59 LEU HB3 H 1.40 0.02 2 614 59 59 LEU HD1 H 0.89 0.02 2 615 59 59 LEU HD2 H 0.78 0.02 2 616 59 59 LEU HG H 1.33 0.02 1 617 59 59 LEU CA C 58.5 0.05 1 618 59 59 LEU CB C 41.3 0.05 1 619 59 59 LEU CD1 C 26.6 0.05 1 620 59 59 LEU CD2 C 24.1 0.05 1 621 59 59 LEU CG C 26.8 0.05 1 622 59 59 LEU N N 127.3 0.05 1 623 60 60 GLY H H 8.48 0.02 1 624 60 60 GLY HA2 H 3.05 0.02 2 625 60 60 GLY HA3 H 2.25 0.02 2 626 60 60 GLY CA C 47.5 0.05 1 627 60 60 GLY N N 105.1 0.05 1 628 61 61 LYS H H 7.68 0.02 1 629 61 61 LYS HA H 3.89 0.02 1 630 61 61 LYS HB2 H 1.89 0.02 2 631 61 61 LYS HB3 H 1.73 0.02 2 632 61 61 LYS HD2 H 1.04 0.02 2 633 61 61 LYS HD3 H 0.55 0.02 2 634 61 61 LYS HE2 H 2.58 0.02 2 635 61 61 LYS HE3 H 2.36 0.02 2 636 61 61 LYS HG2 H 1.44 0.02 2 637 61 61 LYS HG3 H 1.35 0.02 2 638 61 61 LYS CA C 59.3 0.05 1 639 61 61 LYS CB C 32.0 0.05 1 640 61 61 LYS CD C 28.2 0.05 1 641 61 61 LYS CE C 40.4 0.05 1 642 61 61 LYS CG C 24.7 0.05 1 643 61 61 LYS N N 118.6 0.05 1 644 62 62 THR H H 8.03 0.02 1 645 62 62 THR HA H 3.78 0.02 1 646 62 62 THR HB H 3.95 0.02 1 647 62 62 THR HG2 H 1.28 0.02 1 648 62 62 THR CA C 67.4 0.05 1 649 62 62 THR CB C 66.3 0.05 1 650 62 62 THR CG2 C 22.9 0.05 1 651 62 62 THR N N 120.1 0.05 1 652 63 63 LEU H H 8.09 0.02 1 653 63 63 LEU HA H 4.08 0.02 1 654 63 63 LEU HB2 H 1.22 0.02 2 655 63 63 LEU HB3 H 1.41 0.02 2 656 63 63 LEU HD1 H 0.46 0.02 2 657 63 63 LEU HD2 H 0.91 0.02 2 658 63 63 LEU HG H 1.53 0.02 1 659 63 63 LEU CA C 57.8 0.05 1 660 63 63 LEU CB C 40.8 0.05 1 661 63 63 LEU CD1 C 26.6 0.05 1 662 63 63 LEU CD2 C 22.1 0.05 1 663 63 63 LEU CG C 26.6 0.05 1 664 63 63 LEU N N 121.4 0.05 1 665 64 64 GLN H H 8.30 0.02 1 666 64 64 GLN HA H 3.40 0.02 1 667 64 64 GLN HB2 H 1.56 0.02 2 668 64 64 GLN HB3 H 1.96 0.02 2 669 64 64 GLN HE21 H 6.71 0.02 2 670 64 64 GLN HE22 H 7.63 0.02 2 671 64 64 GLN HG2 H 2.13 0.02 2 672 64 64 GLN HG3 H 2.07 0.02 2 673 64 64 GLN CA C 59.3 0.05 1 674 64 64 GLN CB C 28.1 0.05 1 675 64 64 GLN CG C 33.7 0.05 1 676 64 64 GLN N N 119.5 0.05 1 677 64 64 GLN NE2 N 114.0 0.05 1 678 65 65 GLY H H 7.72 0.02 1 679 65 65 GLY HA2 H 2.30 0.02 2 680 65 65 GLY HA3 H 3.43 0.02 2 681 65 65 GLY CA C 46.0 0.05 1 682 65 65 GLY N N 110.3 0.05 1 683 66 66 GLN H H 7.25 0.02 1 684 66 66 GLN HA H 4.27 0.02 1 685 66 66 GLN HB2 H 2.15 0.02 2 686 66 66 GLN HB3 H 2.15 0.02 2 687 66 66 GLN HE21 H 7.23 0.02 2 688 66 66 GLN HE22 H 6.72 0.02 2 689 66 66 GLN HG2 H 2.23 0.02 2 690 66 66 GLN HG3 H 2.23 0.02 2 691 66 66 GLN CA C 55.9 0.05 1 692 66 66 GLN CB C 30.0 0.05 1 693 66 66 GLN CG C 32.1 0.05 1 694 66 66 GLN N N 117.5 0.05 1 695 66 66 GLN NE2 N 113.9 0.05 1 696 67 67 GLY H H 7.80 0.02 1 697 67 67 GLY HA2 H 4.23 0.02 2 698 67 67 GLY HA3 H 3.66 0.02 2 699 67 67 GLY CA C 44.8 0.05 1 700 67 67 GLY N N 107.4 0.05 1 701 68 68 ASP H H 8.10 0.02 1 702 68 68 ASP HA H 4.78 0.02 1 703 68 68 ASP HB2 H 2.77 0.02 2 704 68 68 ASP HB3 H 2.77 0.02 2 705 68 68 ASP CA C 51.1 0.05 1 706 68 68 ASP CB C 38.8 0.05 1 707 68 68 ASP N N 121.6 0.05 1 708 69 69 ARG H H 7.77 0.02 1 709 69 69 ARG HA H 3.65 0.02 1 710 69 69 ARG HB2 H 1.69 0.02 2 711 69 69 ARG HB3 H 1.50 0.02 2 712 69 69 ARG HD2 H 3.22 0.02 2 713 69 69 ARG HD3 H 3.22 0.02 2 714 69 69 ARG HG2 H 1.58 0.02 2 715 69 69 ARG HG3 H 1.80 0.02 2 716 69 69 ARG CA C 59.8 0.05 1 717 69 69 ARG CB C 28.7 0.05 1 718 69 69 ARG CD C 43.1 0.05 1 719 69 69 ARG CG C 27.3 0.05 1 720 69 69 ARG N N 123.7 0.05 1 721 70 70 ALA H H 8.49 0.02 1 722 70 70 ALA HA H 4.04 0.02 1 723 70 70 ALA HB H 1.39 0.02 1 724 70 70 ALA CA C 54.7 0.05 1 725 70 70 ALA CB C 17.8 0.05 1 726 70 70 ALA N N 122.4 0.05 1 727 71 71 GLY H H 8.54 0.02 1 728 71 71 GLY HA2 H 3.57 0.02 2 729 71 71 GLY HA3 H 3.71 0.02 2 730 71 71 GLY CA C 47.1 0.05 1 731 71 71 GLY N N 109.1 0.05 1 732 72 72 ALA H H 8.06 0.02 1 733 72 72 ALA HA H 3.31 0.02 1 734 72 72 ALA HB H 0.60 0.02 1 735 72 72 ALA CA C 55.2 0.05 1 736 72 72 ALA CB C 17.2 0.05 1 737 72 72 ALA N N 126.6 0.05 1 738 73 73 ARG H H 7.84 0.02 1 739 73 73 ARG HA H 3.76 0.02 1 740 73 73 ARG HB2 H 1.92 0.02 2 741 73 73 ARG HB3 H 1.58 0.02 2 742 73 73 ARG HD2 H 3.03 0.02 2 743 73 73 ARG HD3 H 3.03 0.02 2 744 73 73 ARG HG2 H 1.49 0.02 2 745 73 73 ARG HG3 H 1.72 0.02 2 746 73 73 ARG CA C 59.7 0.05 1 747 73 73 ARG CB C 29.8 0.05 1 748 73 73 ARG CD C 43.1 0.05 1 749 73 73 ARG CG C 28.3 0.05 1 750 73 73 ARG N N 116.3 0.05 1 751 74 74 GLN H H 7.69 0.02 1 752 74 74 GLN HA H 3.97 0.02 1 753 74 74 GLN HB2 H 2.08 0.02 2 754 74 74 GLN HB3 H 2.08 0.02 2 755 74 74 GLN HE21 H 7.43 0.02 2 756 74 74 GLN HE22 H 6.89 0.02 2 757 74 74 GLN HG2 H 2.36 0.02 2 758 74 74 GLN HG3 H 2.36 0.02 2 759 74 74 GLN CA C 58.8 0.05 1 760 74 74 GLN CB C 28.4 0.05 1 761 74 74 GLN CG C 33.6 0.05 1 762 74 74 GLN N N 116.5 0.05 1 763 74 74 GLN NE2 N 115.7 0.05 1 764 75 75 ALA H H 8.16 0.02 1 765 75 75 ALA HA H 4.35 0.02 1 766 75 75 ALA HB H 1.44 0.02 1 767 75 75 ALA CA C 54.4 0.05 1 768 75 75 ALA CB C 17.6 0.05 1 769 75 75 ALA N N 121.9 0.05 1 770 76 76 TRP H H 8.64 0.02 1 771 76 76 TRP HA H 4.64 0.02 1 772 76 76 TRP HB2 H 2.91 0.02 2 773 76 76 TRP HB3 H 3.56 0.02 2 774 76 76 TRP HD1 H 6.99 0.02 1 775 76 76 TRP HE1 H 10.10 0.02 1 776 76 76 TRP HE3 H 6.88 0.02 1 777 76 76 TRP HH2 H 6.84 0.02 1 778 76 76 TRP HZ2 H 6.33 0.02 1 779 76 76 TRP HZ3 H 6.84 0.02 1 780 76 76 TRP CA C 58.2 0.05 1 781 76 76 TRP CB C 27.6 0.05 1 782 76 76 TRP CD1 C 121.5 0.05 1 783 76 76 TRP CE3 C 122.2 0.05 1 784 76 76 TRP CH2 C 124.9 0.05 1 785 76 76 TRP CZ2 C 114.2 0.05 1 786 76 76 TRP CZ3 C 122.2 0.05 1 787 76 76 TRP N N 118.4 0.05 1 788 76 76 TRP NE1 N 126.5 0.05 1 789 77 77 GLU H H 9.05 0.02 1 790 77 77 GLU HA H 4.01 0.02 1 791 77 77 GLU HB2 H 2.21 0.02 2 792 77 77 GLU HB3 H 1.93 0.02 2 793 77 77 GLU HG2 H 2.71 0.02 2 794 77 77 GLU HG3 H 2.39 0.02 2 795 77 77 GLU CA C 58.9 0.05 1 796 77 77 GLU CB C 28.1 0.05 1 797 77 77 GLU CG C 35.7 0.05 1 798 77 77 GLU N N 121.0 0.05 1 799 78 78 SER H H 8.28 0.02 1 800 78 78 SER HA H 3.80 0.02 1 801 78 78 SER HB2 H 4.35 0.02 2 802 78 78 SER HB3 H 4.35 0.02 2 803 78 78 SER CA C 62.4 0.05 1 804 78 78 SER CB C 68.0 0.05 1 805 78 78 SER N N 120.0 0.05 1 806 79 79 GLY H H 8.58 0.02 1 807 79 79 GLY HA2 H 3.47 0.02 2 808 79 79 GLY HA3 H 3.58 0.02 2 809 79 79 GLY CA C 47.0 0.05 1 810 79 79 GLY N N 111.0 0.05 1 811 80 80 LEU H H 8.64 0.02 1 812 80 80 LEU HA H 3.83 0.02 1 813 80 80 LEU HB2 H 1.54 0.02 2 814 80 80 LEU HB3 H 1.89 0.02 2 815 80 80 LEU HD1 H 0.84 0.02 2 816 80 80 LEU HD2 H 0.94 0.02 2 817 80 80 LEU HG H 1.54 0.02 1 818 80 80 LEU CA C 58.2 0.05 1 819 80 80 LEU CB C 41.8 0.05 1 820 80 80 LEU CD1 C 25.9 0.05 1 821 80 80 LEU CD2 C 26.0 0.05 1 822 80 80 LEU CG C 26.8 0.05 1 823 80 80 LEU N N 125.6 0.05 1 824 81 81 ALA H H 7.40 0.02 1 825 81 81 ALA HA H 4.14 0.02 1 826 81 81 ALA HB H 1.38 0.02 1 827 81 81 ALA CA C 54.6 0.05 1 828 81 81 ALA CB C 17.5 0.05 1 829 81 81 ALA N N 120.4 0.05 1 830 82 82 ALA H H 7.64 0.02 1 831 82 82 ALA HA H 4.16 0.02 1 832 82 82 ALA HB H 1.55 0.02 1 833 82 82 ALA CA C 54.7 0.05 1 834 82 82 ALA CB C 17.2 0.05 1 835 82 82 ALA N N 120.9 0.05 1 836 83 83 ALA H H 8.91 0.02 1 837 83 83 ALA HA H 4.26 0.02 1 838 83 83 ALA HB H 1.54 0.02 1 839 83 83 ALA CA C 54.9 0.05 1 840 83 83 ALA CB C 18.6 0.05 1 841 83 83 ALA N N 122.0 0.05 1 842 84 84 GLN H H 8.77 0.02 1 843 84 84 GLN HA H 3.94 0.02 1 844 84 84 GLN HB2 H 2.00 0.02 2 845 84 84 GLN HB3 H 2.23 0.02 2 846 84 84 GLN HE21 H 7.28 0.02 2 847 84 84 GLN HE22 H 6.83 0.02 2 848 84 84 GLN HG2 H 2.35 0.02 2 849 84 84 GLN HG3 H 2.51 0.02 2 850 84 84 GLN CA C 58.8 0.05 1 851 84 84 GLN CB C 28.2 0.05 1 852 84 84 GLN CG C 34.2 0.05 1 853 84 84 GLN N N 118.4 0.05 1 854 84 84 GLN NE2 N 113.9 0.05 1 855 85 85 SER H H 7.92 0.02 1 856 85 85 SER HA H 4.25 0.02 1 857 85 85 SER HB2 H 4.04 0.02 2 858 85 85 SER HB3 H 4.04 0.02 2 859 85 85 SER CA C 61.2 0.05 1 860 85 85 SER CB C 62.7 0.05 1 861 85 85 SER N N 115.2 0.05 1 862 86 86 ARG H H 7.59 0.02 1 863 86 86 ARG HA H 4.38 0.02 1 864 86 86 ARG HB2 H 1.85 0.02 2 865 86 86 ARG HB3 H 2.09 0.02 2 866 86 86 ARG HD2 H 3.34 0.02 2 867 86 86 ARG HD3 H 3.39 0.02 2 868 86 86 ARG HG2 H 1.82 0.02 2 869 86 86 ARG HG3 H 1.88 0.02 2 870 86 86 ARG CA C 55.8 0.05 1 871 86 86 ARG CB C 31.2 0.05 1 872 86 86 ARG CD C 43.2 0.05 1 873 86 86 ARG CG C 27.6 0.05 1 874 86 86 ARG N N 117.8 0.05 1 875 87 87 GLY H H 7.79 0.02 1 876 87 87 GLY HA2 H 3.87 0.02 2 877 87 87 GLY HA3 H 4.08 0.02 2 878 87 87 GLY CA C 46.1 0.05 1 879 87 87 GLY N N 109.1 0.05 1 880 88 88 ASP H H 8.21 0.02 1 881 88 88 ASP HA H 4.83 0.02 1 882 88 88 ASP HB2 H 2.96 0.02 2 883 88 88 ASP HB3 H 2.48 0.02 2 884 88 88 ASP CA C 52.1 0.05 1 885 88 88 ASP CB C 39.0 0.05 1 886 88 88 ASP N N 120.2 0.05 1 887 89 89 GLN H H 8.11 0.02 1 888 89 89 GLN HA H 3.84 0.02 1 889 89 89 GLN HB2 H 2.10 0.02 2 890 89 89 GLN HB3 H 2.01 0.02 2 891 89 89 GLN HE21 H 7.55 0.02 2 892 89 89 GLN HE22 H 6.93 0.02 2 893 89 89 GLN HG2 H 2.37 0.02 2 894 89 89 GLN HG3 H 2.49 0.02 2 895 89 89 GLN CA C 58.5 0.05 1 896 89 89 GLN CB C 28.0 0.05 1 897 89 89 GLN CG C 33.1 0.05 1 898 89 89 GLN N N 122.4 0.05 1 899 89 89 GLN NE2 N 114.7 0.05 1 900 90 90 GLN H H 8.72 0.02 1 901 90 90 GLN HA H 4.00 0.02 1 902 90 90 GLN HB2 H 2.04 0.02 2 903 90 90 GLN HB3 H 2.14 0.02 2 904 90 90 GLN HE21 H 7.72 0.02 2 905 90 90 GLN HE22 H 6.95 0.02 2 906 90 90 GLN HG2 H 2.36 0.02 2 907 90 90 GLN HG3 H 2.36 0.02 2 908 90 90 GLN CA C 58.8 0.05 1 909 90 90 GLN CB C 27.8 0.05 1 910 90 90 GLN CG C 33.5 0.05 1 911 90 90 GLN N N 119.1 0.05 1 912 90 90 GLN NE2 N 115.7 0.05 1 913 91 91 VAL H H 7.17 0.02 1 914 91 91 VAL HA H 3.66 0.02 1 915 91 91 VAL HB H 1.86 0.02 1 916 91 91 VAL HG1 H 0.92 0.02 2 917 91 91 VAL HG2 H 0.80 0.02 2 918 91 91 VAL CA C 65.5 0.05 1 919 91 91 VAL CB C 31.3 0.05 1 920 91 91 VAL CG1 C 23.2 0.05 1 921 91 91 VAL CG2 C 22.0 0.05 1 922 91 91 VAL N N 119.9 0.05 1 923 92 92 VAL H H 7.88 0.02 1 924 92 92 VAL HA H 3.24 0.02 1 925 92 92 VAL HB H 2.09 0.02 1 926 92 92 VAL HG1 H 0.88 0.02 2 927 92 92 VAL HG2 H 0.77 0.02 2 928 92 92 VAL CA C 67.3 0.05 1 929 92 92 VAL CB C 31.5 0.05 1 930 92 92 VAL CG1 C 23.4 0.05 1 931 92 92 VAL CG2 C 20.4 0.05 1 932 92 92 VAL N N 119.9 0.05 1 933 93 93 LYS H H 7.48 0.02 1 934 93 93 LYS HA H 3.92 0.02 1 935 93 93 LYS HB2 H 1.79 0.02 2 936 93 93 LYS HB3 H 1.79 0.02 2 937 93 93 LYS HD2 H 1.61 0.02 2 938 93 93 LYS HD3 H 1.61 0.02 2 939 93 93 LYS HE2 H 2.88 0.02 2 940 93 93 LYS HE3 H 2.88 0.02 2 941 93 93 LYS HG2 H 1.53 0.02 2 942 93 93 LYS HG3 H 1.34 0.02 2 943 93 93 LYS CA C 59.3 0.05 1 944 93 93 LYS CB C 31.9 0.05 1 945 93 93 LYS CD C 29.1 0.05 1 946 93 93 LYS CE C 41.8 0.05 1 947 93 93 LYS CG C 25.0 0.05 1 948 93 93 LYS N N 116.0 0.05 1 949 94 94 GLU H H 7.48 0.02 1 950 94 94 GLU HA H 3.58 0.02 1 951 94 94 GLU HB2 H 1.94 0.02 2 952 94 94 GLU HB3 H 1.54 0.02 2 953 94 94 GLU HG2 H 1.86 0.02 2 954 94 94 GLU HG3 H 2.32 0.02 2 955 94 94 GLU CA C 58.6 0.05 1 956 94 94 GLU CB C 29.5 0.05 1 957 94 94 GLU CG C 35.3 0.05 1 958 94 94 GLU N N 117.5 0.05 1 959 95 95 LEU H H 8.37 0.02 1 960 95 95 LEU HA H 3.53 0.02 1 961 95 95 LEU HB2 H 1.11 0.02 2 962 95 95 LEU HB3 H 1.89 0.02 2 963 95 95 LEU HD1 H 0.75 0.02 2 964 95 95 LEU HD2 H 0.71 0.02 2 965 95 95 LEU HG H 1.80 0.02 1 966 95 95 LEU CA C 57.6 0.05 1 967 95 95 LEU CB C 40.9 0.05 1 968 95 95 LEU CD1 C 25.4 0.05 1 969 95 95 LEU CD2 C 23.5 0.05 1 970 95 95 LEU CG C 26.7 0.05 1 971 95 95 LEU N N 117.5 0.05 1 972 96 96 GLN H H 8.33 0.02 1 973 96 96 GLN HA H 3.98 0.02 1 974 96 96 GLN HB2 H 1.77 0.02 2 975 96 96 GLN HB3 H 2.02 0.02 2 976 96 96 GLN HE21 H 5.90 0.02 2 977 96 96 GLN HE22 H 7.29 0.02 2 978 96 96 GLN HG2 H 1.77 0.02 2 979 96 96 GLN HG3 H 2.21 0.02 2 980 96 96 GLN CA C 58.9 0.05 1 981 96 96 GLN CB C 28.1 0.05 1 982 96 96 GLN CG C 27.7 0.05 1 983 96 96 GLN N N 117.6 0.05 1 984 96 96 GLN NE2 N 111.6 0.05 1 985 97 97 VAL H H 7.45 0.02 1 986 97 97 VAL HA H 3.45 0.02 1 987 97 97 VAL HB H 1.92 0.02 1 988 97 97 VAL HG1 H 0.93 0.02 2 989 97 97 VAL HG2 H 0.73 0.02 2 990 97 97 VAL CA C 66.7 0.05 1 991 97 97 VAL CB C 31.0 0.05 1 992 97 97 VAL CG1 C 22.6 0.05 1 993 97 97 VAL CG2 C 20.8 0.05 1 994 97 97 VAL N N 120.3 0.05 1 995 98 98 PHE H H 7.46 0.02 1 996 98 98 PHE HA H 3.98 0.02 1 997 98 98 PHE HB2 H 1.26 0.02 2 998 98 98 PHE HB3 H 1.91 0.02 2 999 98 98 PHE HD1 H 6.27 0.02 3 1000 98 98 PHE HD2 H 6.27 0.02 3 1001 98 98 PHE HE1 H 6.86 0.02 3 1002 98 98 PHE HE2 H 6.86 0.02 3 1003 98 98 PHE HZ H 6.96 0.02 1 1004 98 98 PHE CA C 58.7 0.05 1 1005 98 98 PHE CB C 35.5 0.05 1 1006 98 98 PHE CD1 C 130.0 0.05 1 1007 98 98 PHE CE1 C 129.8 0.05 1 1008 98 98 PHE CZ C 128.5 0.05 1 1009 98 98 PHE N N 119.1 0.05 1 1010 99 99 LEU H H 8.33 0.02 1 1011 99 99 LEU HA H 4.09 0.02 1 1012 99 99 LEU HB2 H 1.92 0.02 2 1013 99 99 LEU HB3 H 1.55 0.02 2 1014 99 99 LEU HD1 H 0.79 0.02 2 1015 99 99 LEU HD2 H 1.34 0.02 2 1016 99 99 LEU HG H 1.75 0.02 1 1017 99 99 LEU CA C 57.8 0.05 1 1018 99 99 LEU CB C 41.8 0.05 1 1019 99 99 LEU CD1 C 25.5 0.05 1 1020 99 99 LEU CD2 C 24.9 0.05 1 1021 99 99 LEU CG C 27.1 0.05 1 1022 99 99 LEU N N 119.3 0.05 1 1023 100 100 ARG H H 8.35 0.02 1 1024 100 100 ARG HA H 4.11 0.02 1 1025 100 100 ARG HB2 H 1.87 0.02 2 1026 100 100 ARG HB3 H 1.93 0.02 2 1027 100 100 ARG HD2 H 3.18 0.02 2 1028 100 100 ARG HD3 H 3.16 0.02 2 1029 100 100 ARG HG2 H 1.60 0.02 2 1030 100 100 ARG HG3 H 1.77 0.02 2 1031 100 100 ARG CA C 59.3 0.05 1 1032 100 100 ARG CB C 29.9 0.05 1 1033 100 100 ARG CD C 43.5 0.05 1 1034 100 100 ARG CG C 27.7 0.05 1 1035 100 100 ARG N N 121.9 0.05 1 1036 101 101 ARG H H 8.11 0.02 1 1037 101 101 ARG HA H 4.02 0.02 1 1038 101 101 ARG HB2 H 1.80 0.02 2 1039 101 101 ARG HB3 H 1.80 0.02 2 1040 101 101 ARG HD2 H 3.13 0.02 2 1041 101 101 ARG HD3 H 3.13 0.02 2 1042 101 101 ARG HG2 H 1.58 0.02 2 1043 101 101 ARG HG3 H 1.58 0.02 2 1044 101 101 ARG CA C 57.6 0.05 1 1045 101 101 ARG CB C 30.2 0.05 1 1046 101 101 ARG CD C 43.1 0.05 1 1047 101 101 ARG CG C 27.3 0.05 1 1048 101 101 ARG N N 120.5 0.05 1 1049 102 102 LEU H H 7.89 0.02 1 1050 102 102 LEU HA H 4.15 0.02 1 1051 102 102 LEU HB2 H 1.88 0.02 2 1052 102 102 LEU HB3 H 2.01 0.02 2 1053 102 102 LEU HD1 H 1.09 0.02 2 1054 102 102 LEU HD2 H 1.06 0.02 2 1055 102 102 LEU HG H 1.98 0.02 1 1056 102 102 LEU CA C 57.6 0.05 1 1057 102 102 LEU CB C 42.3 0.05 1 1058 102 102 LEU CD1 C 25.0 0.05 1 1059 102 102 LEU CD2 C 24.5 0.05 1 1060 102 102 LEU CG C 26.6 0.05 1 1061 102 102 LEU N N 119.9 0.05 1 1062 103 103 ALA H H 7.88 0.02 1 1063 103 103 ALA HA H 4.17 0.02 1 1064 103 103 ALA HB H 1.52 0.02 1 1065 103 103 ALA CA C 54.7 0.05 1 1066 103 103 ALA CB C 17.8 0.05 1 1067 103 103 ALA N N 120.0 0.05 1 1068 104 104 ARG H H 8.06 0.02 1 1069 104 104 ARG HA H 4.13 0.02 1 1070 104 104 ARG HB2 H 1.96 0.02 2 1071 104 104 ARG HB3 H 1.96 0.02 2 1072 104 104 ARG HD2 H 3.20 0.02 2 1073 104 104 ARG HD3 H 3.20 0.02 2 1074 104 104 ARG HG2 H 1.61 0.02 2 1075 104 104 ARG HG3 H 1.78 0.02 2 1076 104 104 ARG CA C 58.5 0.05 1 1077 104 104 ARG CB C 29.8 0.05 1 1078 104 104 ARG CD C 43.3 0.05 1 1079 104 104 ARG CG C 27.3 0.05 1 1080 104 104 ARG N N 119.8 0.05 1 1081 105 105 GLU H H 8.05 0.02 1 1082 105 105 GLU HA H 4.02 0.02 1 1083 105 105 GLU HB2 H 2.06 0.02 2 1084 105 105 GLU HB3 H 2.17 0.02 2 1085 105 105 GLU HG2 H 2.35 0.02 2 1086 105 105 GLU HG3 H 2.54 0.02 2 1087 105 105 GLU CA C 58.5 0.05 1 1088 105 105 GLU CB C 28.9 0.05 1 1089 105 105 GLU CG C 35.2 0.05 1 1090 105 105 GLU N N 119.7 0.05 1 1091 106 106 ASP H H 8.36 0.02 1 1092 106 106 ASP HA H 4.38 0.02 1 1093 106 106 ASP HB2 H 2.69 0.02 2 1094 106 106 ASP HB3 H 2.78 0.02 2 1095 106 106 ASP CA C 56.5 0.05 1 1096 106 106 ASP CB C 40.5 0.05 1 1097 106 106 ASP N N 119.8 0.05 1 1098 107 107 ALA H H 7.91 0.02 1 1099 107 107 ALA HA H 4.15 0.02 1 1100 107 107 ALA HB H 1.48 0.02 1 1101 107 107 ALA CA C 54.2 0.05 1 1102 107 107 ALA CB C 18.1 0.05 1 1103 107 107 ALA N N 121.9 0.05 1 1104 108 108 LEU H H 7.84 0.02 1 1105 108 108 LEU HA H 4.12 0.02 1 1106 108 108 LEU HB2 H 1.78 0.02 2 1107 108 108 LEU HB3 H 1.56 0.02 2 1108 108 108 LEU HD1 H 0.88 0.02 2 1109 108 108 LEU HD2 H 0.85 0.02 2 1110 108 108 LEU HG H 1.72 0.02 1 1111 108 108 LEU CA C 56.4 0.05 1 1112 108 108 LEU CB C 42.0 0.05 1 1113 108 108 LEU CD1 C 24.9 0.05 1 1114 108 108 LEU CD2 C 23.2 0.05 1 1115 108 108 LEU CG C 26.7 0.05 1 1116 108 108 LEU N N 119.0 0.05 1 1117 109 109 GLU H H 7.86 0.02 1 1118 109 109 GLU HA H 4.09 0.02 1 1119 109 109 GLU HB2 H 1.95 0.02 2 1120 109 109 GLU HB3 H 1.95 0.02 2 1121 109 109 GLU HG2 H 2.26 0.02 2 1122 109 109 GLU HG3 H 2.34 0.02 2 1123 109 109 GLU CA C 57.0 0.05 1 1124 109 109 GLU CB C 29.1 0.05 1 1125 109 109 GLU CG C 34.9 0.05 1 1126 109 109 GLU N N 118.6 0.05 1 1127 110 110 HIS H H 8.14 0.02 1 1128 110 110 HIS HA H 4.56 0.02 1 1129 110 110 HIS HB2 H 3.23 0.02 2 1130 110 110 HIS HB3 H 3.11 0.02 2 1131 110 110 HIS CA C 55.6 0.05 1 1132 110 110 HIS CB C 28.3 0.05 1 1133 110 110 HIS N N 117.0 0.05 1 1134 111 111 HIS H H 8.34 0.02 1 1135 111 111 HIS HA H 4.60 0.02 1 1136 111 111 HIS HB2 H 3.13 0.02 2 1137 111 111 HIS HB3 H 3.25 0.02 2 1138 111 111 HIS CA C 55.5 0.05 1 1139 111 111 HIS CB C 28.5 0.05 1 1140 111 111 HIS N N 117.8 0.05 1 1141 112 112 HIS H H 8.53 0.02 1 1142 112 112 HIS HA H 4.62 0.02 1 1143 112 112 HIS HB2 H 3.22 0.02 2 1144 112 112 HIS HB3 H 3.13 0.02 2 1145 112 112 HIS CA C 55.3 0.05 1 1146 112 112 HIS CB C 28.8 0.05 1 1147 112 112 HIS N N 119.0 0.05 1 1148 113 113 HIS H H 8.66 0.02 1 1149 113 113 HIS HA H 4.64 0.02 1 1150 113 113 HIS HB2 H 3.14 0.02 2 1151 113 113 HIS HB3 H 3.14 0.02 2 1152 113 113 HIS CA C 55.2 0.05 1 1153 113 113 HIS CB C 28.9 0.05 1 1154 113 113 HIS N N 120.0 0.05 1 1155 114 114 HIS H H 8.63 0.02 1 1156 114 114 HIS HA H 4.61 0.02 1 1157 114 114 HIS HB2 H 3.19 0.02 2 1158 114 114 HIS HB3 H 3.21 0.02 2 1159 114 114 HIS CA C 55.2 0.05 1 1160 114 114 HIS CB C 28.9 0.05 1 1161 114 114 HIS N N 120.8 0.05 1 1162 115 115 HIS H H 8.51 0.02 1 1163 115 115 HIS HA H 4.62 0.02 1 1164 115 115 HIS HB2 H 3.12 0.02 2 1165 115 115 HIS HB3 H 3.12 0.02 2 1166 115 115 HIS CA C 56.9 0.05 1 1167 115 115 HIS CB C 35.0 0.05 1 1168 115 115 HIS N N 125.7 0.05 1 stop_ save_