data_15288 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of Bacillus subtilis YobA 21-120: Northeast Structural Genomics Consortium target SR547 ; _BMRB_accession_number 15288 _BMRB_flat_file_name bmr15288.str _Entry_type original _Submission_date 2007-06-06 _Accession_date 2007-06-06 _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 Cort John R. . 2 Ramelot Theresa A. . 3 Cort Chen X. . 4 Jang Mei . . 5 Cunningham Kellie . . 6 Ma Li-Chung . . 7 Xiao Rong . . 8 Liu Jinfeng . . 9 Baran Michael C. . 10 Acton Thomas B. . 11 Rost Burkhard . . 12 Montelione Gaetano T. . 13 Kennedy Michael A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 635 "13C chemical shifts" 456 "15N chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-26 update BMRB 'update entity name' 2008-02-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR solution structure of Bacillus subtilis YobA 21-120' _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 Cort John R. . stop_ _Journal_abbreviation . _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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'YobA 21-120' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'YobA 21-120' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'YobA 21-120' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; MNKNEQNGDETKMQSLVGYV VLKDNERAILITDTKAPGKE DYNLSEGQLMNKFKNNIVIV GLSEIDNTDDLKRGEKIKVW FHTRKESNPPSATIQKYELL LEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 MET 2 21 ASN 3 22 LYS 4 23 ASN 5 24 GLU 6 25 GLN 7 26 ASN 8 27 GLY 9 28 ASP 10 29 GLU 11 30 THR 12 31 LYS 13 32 MET 14 33 GLN 15 34 SER 16 35 LEU 17 36 VAL 18 37 GLY 19 38 TYR 20 39 VAL 21 40 VAL 22 41 LEU 23 42 LYS 24 43 ASP 25 44 ASN 26 45 GLU 27 46 ARG 28 47 ALA 29 48 ILE 30 49 LEU 31 50 ILE 32 51 THR 33 52 ASP 34 53 THR 35 54 LYS 36 55 ALA 37 56 PRO 38 57 GLY 39 58 LYS 40 59 GLU 41 60 ASP 42 61 TYR 43 62 ASN 44 63 LEU 45 64 SER 46 65 GLU 47 66 GLY 48 67 GLN 49 68 LEU 50 69 MET 51 70 ASN 52 71 LYS 53 72 PHE 54 73 LYS 55 74 ASN 56 75 ASN 57 76 ILE 58 77 VAL 59 78 ILE 60 79 VAL 61 80 GLY 62 81 LEU 63 82 SER 64 83 GLU 65 84 ILE 66 85 ASP 67 86 ASN 68 87 THR 69 88 ASP 70 89 ASP 71 90 LEU 72 91 LYS 73 92 ARG 74 93 GLY 75 94 GLU 76 95 LYS 77 96 ILE 78 97 LYS 79 98 VAL 80 99 TRP 81 100 PHE 82 101 HIS 83 102 THR 84 103 ARG 85 104 LYS 86 105 GLU 87 106 SER 88 107 ASN 89 108 PRO 90 109 PRO 91 110 SER 92 111 ALA 93 112 THR 94 113 ILE 95 114 GLN 96 115 LYS 97 116 TYR 98 117 GLU 99 118 LEU 100 119 LEU 101 120 LEU 102 121 GLU 103 122 HIS 104 123 HIS 105 124 HIS 106 125 HIS 107 126 HIS 108 127 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 2JQO "Nmr Solution Structure Of Bacillus Subtilis Yoba 21-120: Northeast Structural Genomics Consortium Target Sr547" 100.00 108 100.00 100.00 3.45e-72 PDB 4QY7 "Crystal Structure Of A Hypothetical Protein (yoba) From Bacillus Subtilis Subsp. Subtilis Str. 168 At 1.55 A Resolution" 86.11 93 97.85 97.85 4.29e-58 DBJ BAM52538 "hypothetical protein BEST7613_3607 [Bacillus subtilis BEST7613]" 91.67 120 100.00 100.00 1.39e-64 DBJ BAM58113 "hypothetical protein BEST7003_1912 [Bacillus subtilis BEST7003]" 91.67 120 100.00 100.00 1.39e-64 EMBL CAB13773 "hypothetical protein BSU18810 [Bacillus subtilis subsp. subtilis str. 168]" 91.67 120 100.00 100.00 1.39e-64 EMBL CEI57077 "hypothetical protein BS49_20830 [Bacillus subtilis]" 91.67 120 100.00 100.00 1.39e-64 EMBL CEJ77502 "hypothetical protein BS34A_20830 [Bacillus sp.]" 91.67 120 100.00 100.00 1.39e-64 GB ADV92789 "hypothetical protein BSn5_00775 [Bacillus subtilis BSn5]" 91.67 120 96.97 97.98 1.34e-61 GB AFQ57816 "YobA [Bacillus subtilis QB928]" 91.67 120 100.00 100.00 1.39e-64 GB AGG61259 "YobA [Bacillus subtilis subsp. subtilis 6051-HGW]" 91.67 120 100.00 100.00 1.39e-64 GB AHA77924 "Uncharacterized protein yobA [Bacillus subtilis PY79]" 91.67 120 100.00 100.00 1.39e-64 GB AIC40308 "hypothetical protein BSUA_02023 [Bacillus subtilis subsp. subtilis str. JH642 substr. AG174]" 91.67 120 100.00 100.00 1.39e-64 REF NP_389762 "hypothetical protein BSU18810 [Bacillus subtilis subsp. subtilis str. 168]" 91.67 120 100.00 100.00 1.39e-64 REF WP_003231383 "MULTISPECIES: hypothetical protein [Bacillus]" 91.67 120 100.00 100.00 1.39e-64 REF WP_015714070 "hypothetical protein [Bacillus subtilis]" 91.67 120 96.97 97.98 1.34e-61 REF WP_029318065 "hypothetical protein [Bacillus subtilis]" 91.67 120 98.99 98.99 1.92e-63 REF WP_038429094 "hypothetical protein [Bacillus subtilis]" 91.67 120 96.97 97.98 1.73e-61 SP O31835 "RecName: Full=Uncharacterized protein YobA; Flags: Precursor" 91.67 120 100.00 100.00 1.39e-64 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $entity . 1423 Bacteria . Bacillus subtilis YobA 'ordered locus name BSU18810' 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 $entity 'recombinant technology' . Escherichia coli BL21(DE3)+Magic pET21 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 $entity 0.75 mM '[U-100% 13C; U-100% 15N]' dithiothreitol 10 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'ammonium acetate' 20 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % . stop_ save_ save_NC5 _Saveframe_category sample _Sample_type solution _Details '13C from 5% 13C-glucose in growth medium' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.79 mM '[5% 13C; U-100% N15]' dithiothreitol 10 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'ammonium acetate' 20 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % . stop_ save_ save_NC_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.75 mM '[U-100% 13C; U-100% 15N]' dithiothreitol 10 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'ammonium acetate' 20 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'structure evaluation' 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 $NC5 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NC save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $NC save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $NC save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $NC save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC save_ save_3D_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $NC save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $NC save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $NC save_ save_4D_1H-13C-13C-1H_HMQC-NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H-13C-13C-1H HMQC-NOESY' _Sample_label $NC_D2O save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D HNCO' '3D CCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '4D 1H-13C-13C-1H HMQC-NOESY' stop_ loop_ _Sample_label $NC $NC5 $NC_D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'YobA 21-120' _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 HB2 H 2.13 0.02 2 2 1 1 MET HB3 H 2.16 0.02 2 3 1 1 MET HE H 2.07 0.02 1 4 1 1 MET HG2 H 2.54 0.02 2 5 1 1 MET HG3 H 2.56 0.02 2 6 1 1 MET C C 171.9 0.2 1 7 1 1 MET CA C 55.1 0.2 1 8 1 1 MET CB C 32.7 0.2 1 9 1 1 MET CE C 16.8 0.2 1 10 1 1 MET CG C 30.7 0.2 1 11 2 2 ASN H H 8.93 0.02 1 12 2 2 ASN HA H 4.75 0.02 1 13 2 2 ASN HB2 H 2.75 0.02 2 14 2 2 ASN HB3 H 2.85 0.02 2 15 2 2 ASN HD21 H 6.98 0.02 2 16 2 2 ASN HD22 H 7.65 0.02 2 17 2 2 ASN C C 174.9 0.2 1 18 2 2 ASN CA C 53.1 0.2 1 19 2 2 ASN CB C 39.0 0.2 1 20 2 2 ASN N N 122.7 0.2 1 21 2 2 ASN ND2 N 113.4 0.2 1 22 3 3 LYS H H 8.60 0.02 1 23 3 3 LYS HA H 4.22 0.02 1 24 3 3 LYS HB2 H 1.73 0.02 2 25 3 3 LYS HB3 H 1.82 0.02 2 26 3 3 LYS HD2 H 1.39 0.02 2 27 3 3 LYS HD3 H 1.41 0.02 2 28 3 3 LYS HE2 H 2.97 0.02 2 29 3 3 LYS HE3 H 3.00 0.02 2 30 3 3 LYS HG2 H 1.65 0.02 2 31 3 3 LYS HG3 H 1.67 0.02 2 32 3 3 LYS C C 176.3 0.2 1 33 3 3 LYS CA C 57.0 0.2 1 34 3 3 LYS CB C 32.7 0.2 1 35 3 3 LYS CD C 29.0 0.2 1 36 3 3 LYS CE C 42.0 0.2 1 37 3 3 LYS CG C 24.6 0.2 1 38 3 3 LYS N N 122.9 0.2 1 39 4 4 ASN H H 8.50 0.02 1 40 4 4 ASN HA H 4.63 0.02 1 41 4 4 ASN HB2 H 2.74 0.02 2 42 4 4 ASN HB3 H 2.84 0.02 2 43 4 4 ASN HD21 H 6.97 0.02 2 44 4 4 ASN HD22 H 7.62 0.02 2 45 4 4 ASN C C 175.3 0.2 1 46 4 4 ASN CA C 53.6 0.2 1 47 4 4 ASN CB C 38.5 0.2 1 48 4 4 ASN N N 119.1 0.2 1 49 4 4 ASN ND2 N 113.3 0.2 1 50 5 5 GLU H H 8.23 0.02 1 51 5 5 GLU HA H 4.26 0.02 1 52 5 5 GLU HB2 H 1.93 0.02 2 53 5 5 GLU HB3 H 2.08 0.02 2 54 5 5 GLU HG2 H 2.28 0.02 2 55 5 5 GLU HG3 H 2.30 0.02 2 56 5 5 GLU C C 176.2 0.2 1 57 5 5 GLU CA C 56.4 0.2 1 58 5 5 GLU CB C 29.6 0.2 1 59 5 5 GLU CG C 34.9 0.2 1 60 5 5 GLU N N 120.8 0.2 1 61 6 6 GLN H H 8.35 0.02 1 62 6 6 GLN HA H 4.29 0.02 1 63 6 6 GLN HB2 H 1.96 0.02 2 64 6 6 GLN HB3 H 2.09 0.02 2 65 6 6 GLN HE21 H 6.90 0.02 2 66 6 6 GLN HE22 H 7.56 0.02 2 67 6 6 GLN HG2 H 2.31 0.02 2 68 6 6 GLN HG3 H 2.34 0.02 2 69 6 6 GLN C C 175.7 0.2 1 70 6 6 GLN CA C 56.0 0.2 1 71 6 6 GLN CB C 29.2 0.2 1 72 6 6 GLN CG C 33.7 0.2 1 73 6 6 GLN N N 120.8 0.2 1 74 6 6 GLN NE2 N 112.5 0.2 1 75 7 7 ASN H H 8.44 0.02 1 76 7 7 ASN HA H 4.67 0.02 1 77 7 7 ASN HB2 H 2.74 0.02 2 78 7 7 ASN HB3 H 2.81 0.02 2 79 7 7 ASN HD21 H 6.91 0.02 2 80 7 7 ASN HD22 H 7.60 0.02 2 81 7 7 ASN C C 175.7 0.2 1 82 7 7 ASN CA C 53.3 0.2 1 83 7 7 ASN CB C 39.0 0.2 1 84 7 7 ASN N N 119.6 0.2 1 85 7 7 ASN ND2 N 113.0 0.2 1 86 8 8 GLY H H 8.37 0.02 1 87 8 8 GLY HA2 H 3.90 0.02 2 88 8 8 GLY HA3 H 3.92 0.02 2 89 8 8 GLY C C 174.0 0.2 1 90 8 8 GLY CA C 45.4 0.2 1 91 8 8 GLY N N 109.5 0.2 1 92 9 9 ASP H H 8.23 0.02 1 93 9 9 ASP HA H 4.54 0.02 1 94 9 9 ASP HB2 H 2.64 0.02 2 95 9 9 ASP HB3 H 2.72 0.02 2 96 9 9 ASP C C 176.7 0.2 1 97 9 9 ASP CA C 54.2 0.2 1 98 9 9 ASP CB C 40.6 0.2 1 99 9 9 ASP N N 120.1 0.2 1 100 10 10 GLU H H 8.57 0.02 1 101 10 10 GLU HA H 4.19 0.02 1 102 10 10 GLU HB2 H 1.88 0.02 1 103 10 10 GLU HB3 H 2.02 0.02 1 104 10 10 GLU HG2 H 2.17 0.02 1 105 10 10 GLU HG3 H 2.25 0.02 1 106 10 10 GLU C C 176.8 0.2 1 107 10 10 GLU CA C 57.0 0.2 1 108 10 10 GLU CB C 29.0 0.2 1 109 10 10 GLU CG C 34.8 0.2 1 110 10 10 GLU N N 121.7 0.2 1 111 11 11 THR H H 8.14 0.02 1 112 11 11 THR HA H 4.23 0.02 1 113 11 11 THR HB H 4.20 0.02 1 114 11 11 THR HG2 H 1.17 0.02 1 115 11 11 THR C C 174.8 0.2 1 116 11 11 THR CA C 62.5 0.2 1 117 11 11 THR CB C 69.5 0.2 1 118 11 11 THR CG2 C 21.5 0.2 1 119 11 11 THR N N 113.1 0.2 1 120 12 12 LYS H H 8.05 0.02 1 121 12 12 LYS HA H 4.33 0.02 1 122 12 12 LYS HB2 H 1.79 0.02 2 123 12 12 LYS HB3 H 1.90 0.02 2 124 12 12 LYS HD2 H 1.40 0.02 2 125 12 12 LYS HD3 H 1.43 0.02 2 126 12 12 LYS HE2 H 2.97 0.02 2 127 12 12 LYS HE3 H 2.99 0.02 2 128 12 12 LYS HG2 H 1.79 0.02 2 129 12 12 LYS HG3 H 1.91 0.02 2 130 12 12 LYS C C 176.3 0.2 1 131 12 12 LYS CA C 56.1 0.2 1 132 12 12 LYS CB C 32.7 0.2 1 133 12 12 LYS CD C 28.9 0.2 1 134 12 12 LYS CE C 42.1 0.2 1 135 12 12 LYS CG C 24.7 0.2 1 136 12 12 LYS N N 122.6 0.2 1 137 13 13 MET H H 8.24 0.02 1 138 13 13 MET HA H 4.48 0.02 1 139 13 13 MET HB2 H 1.99 0.02 2 140 13 13 MET HB3 H 2.03 0.02 2 141 13 13 MET HE H 1.80 0.02 1 142 13 13 MET HG2 H 2.04 0.02 2 143 13 13 MET HG3 H 2.48 0.02 2 144 13 13 MET C C 175.5 0.2 1 145 13 13 MET CA C 55.5 0.2 1 146 13 13 MET CB C 34.9 0.2 1 147 13 13 MET CE C 17.1 0.2 1 148 13 13 MET CG C 32.6 0.2 1 149 13 13 MET N N 121.3 0.2 1 150 14 14 GLN H H 8.27 0.02 1 151 14 14 GLN HA H 4.30 0.02 1 152 14 14 GLN HB2 H 0.97 0.02 2 153 14 14 GLN HB3 H 1.61 0.02 2 154 14 14 GLN HE21 H 7.00 0.02 2 155 14 14 GLN HE22 H 7.37 0.02 2 156 14 14 GLN HG2 H 2.08 0.02 2 157 14 14 GLN HG3 H 2.12 0.02 2 158 14 14 GLN C C 173.3 0.2 1 159 14 14 GLN CA C 54.8 0.2 1 160 14 14 GLN CB C 31.8 0.2 1 161 14 14 GLN CG C 34.2 0.2 1 162 14 14 GLN N N 122.1 0.2 1 163 14 14 GLN NE2 N 112.6 0.2 1 164 15 15 SER H H 7.90 0.02 1 165 15 15 SER HA H 5.27 0.02 1 166 15 15 SER HB2 H 2.48 0.02 2 167 15 15 SER HB3 H 2.69 0.02 2 168 15 15 SER C C 174.0 0.2 1 169 15 15 SER CA C 56.0 0.2 1 170 15 15 SER CB C 66.6 0.2 1 171 15 15 SER N N 110.6 0.2 1 172 16 16 LEU H H 8.00 0.02 1 173 16 16 LEU HA H 4.54 0.02 1 174 16 16 LEU HB2 H 1.48 0.02 2 175 16 16 LEU HB3 H 1.52 0.02 2 176 16 16 LEU HD1 H 0.64 0.02 1 177 16 16 LEU HD2 H 0.79 0.02 1 178 16 16 LEU HG H 1.54 0.02 1 179 16 16 LEU C C 173.8 0.2 1 180 16 16 LEU CA C 54.3 0.2 1 181 16 16 LEU CB C 46.6 0.2 1 182 16 16 LEU CD1 C 25.3 0.2 1 183 16 16 LEU CD2 C 25.8 0.2 1 184 16 16 LEU CG C 26.3 0.2 1 185 16 16 LEU N N 118.1 0.2 1 186 17 17 VAL H H 8.02 0.02 1 187 17 17 VAL HA H 5.06 0.02 1 188 17 17 VAL HB H 1.65 0.02 1 189 17 17 VAL HG1 H 0.62 0.02 1 190 17 17 VAL HG2 H 0.74 0.02 1 191 17 17 VAL C C 175.9 0.2 1 192 17 17 VAL CA C 59.8 0.2 1 193 17 17 VAL CB C 34.4 0.2 1 194 17 17 VAL CG1 C 21.2 0.2 1 195 17 17 VAL CG2 C 21.5 0.2 1 196 17 17 VAL N N 120.9 0.2 1 197 18 18 GLY H H 8.63 0.02 1 198 18 18 GLY HA2 H 3.61 0.02 2 199 18 18 GLY HA3 H 4.29 0.02 2 200 18 18 GLY C C 170.1 0.2 1 201 18 18 GLY CA C 45.9 0.2 1 202 18 18 GLY N N 110.5 0.2 1 203 19 19 TYR H H 8.78 0.02 1 204 19 19 TYR HA H 5.17 0.02 1 205 19 19 TYR HB2 H 2.52 0.02 2 206 19 19 TYR HB3 H 2.61 0.02 2 207 19 19 TYR HD1 H 6.97 0.02 3 208 19 19 TYR HE1 H 6.81 0.02 3 209 19 19 TYR C C 176.6 0.2 1 210 19 19 TYR CA C 56.8 0.2 1 211 19 19 TYR CB C 41.3 0.2 1 212 19 19 TYR CD1 C 133.4 0.2 3 213 19 19 TYR CE1 C 118.3 0.2 3 214 19 19 TYR N N 116.7 0.2 1 215 20 20 VAL H H 8.90 0.02 1 216 20 20 VAL HA H 3.98 0.02 1 217 20 20 VAL HB H 2.34 0.02 1 218 20 20 VAL HG1 H 0.54 0.02 1 219 20 20 VAL HG2 H 0.76 0.02 1 220 20 20 VAL C C 176.2 0.2 1 221 20 20 VAL CA C 62.8 0.2 1 222 20 20 VAL CB C 31.7 0.2 1 223 20 20 VAL CG1 C 21.8 0.2 1 224 20 20 VAL CG2 C 21.7 0.2 1 225 20 20 VAL N N 122.2 0.2 1 226 21 21 VAL H H 8.90 0.02 1 227 21 21 VAL HA H 4.79 0.02 1 228 21 21 VAL HB H 1.85 0.02 1 229 21 21 VAL HG1 H 0.73 0.02 2 230 21 21 VAL HG2 H 0.73 0.02 2 231 21 21 VAL C C 173.4 0.2 1 232 21 21 VAL CA C 61.8 0.2 1 233 21 21 VAL CB C 33.7 0.2 1 234 21 21 VAL CG1 C 21.5 0.2 2 235 21 21 VAL CG2 C 21.6 0.2 2 236 21 21 VAL N N 125.3 0.2 1 237 22 22 LEU H H 7.13 0.02 1 238 22 22 LEU HA H 4.51 0.02 1 239 22 22 LEU HB2 H 1.34 0.02 1 240 22 22 LEU HB3 H 1.61 0.02 1 241 22 22 LEU HD1 H 0.89 0.02 1 242 22 22 LEU HD2 H 0.82 0.02 1 243 22 22 LEU HG H 1.57 0.02 1 244 22 22 LEU C C 174.5 0.2 1 245 22 22 LEU CA C 55.3 0.2 1 246 22 22 LEU CB C 45.9 0.2 1 247 22 22 LEU CD1 C 25.5 0.2 1 248 22 22 LEU CD2 C 24.2 0.2 1 249 22 22 LEU CG C 27.4 0.2 1 250 22 22 LEU N N 120.3 0.2 1 251 23 23 LYS H H 8.85 0.02 1 252 23 23 LYS HA H 4.79 0.02 1 253 23 23 LYS HB2 H 1.50 0.02 2 254 23 23 LYS HB3 H 1.56 0.02 2 255 23 23 LYS HD2 H 1.31 0.02 2 256 23 23 LYS HD3 H 1.50 0.02 2 257 23 23 LYS HE2 H 2.76 0.02 2 258 23 23 LYS HE3 H 2.83 0.02 2 259 23 23 LYS HG2 H 1.18 0.02 2 260 23 23 LYS HG3 H 1.35 0.02 2 261 23 23 LYS C C 173.7 0.2 1 262 23 23 LYS CA C 56.8 0.2 1 263 23 23 LYS CB C 34.8 0.2 1 264 23 23 LYS CD C 29.7 0.2 1 265 23 23 LYS CE C 42.4 0.2 1 266 23 23 LYS CG C 24.4 0.2 1 267 23 23 LYS N N 125.7 0.2 1 268 24 24 ASP H H 9.01 0.02 1 269 24 24 ASP HA H 4.75 0.02 1 270 24 24 ASP HB2 H 2.74 0.02 1 271 24 24 ASP HB3 H 3.13 0.02 1 272 24 24 ASP C C 174.4 0.2 1 273 24 24 ASP CA C 52.9 0.2 1 274 24 24 ASP CB C 41.3 0.2 1 275 24 24 ASP N N 128.5 0.2 1 276 25 25 ASN H H 8.33 0.02 1 277 25 25 ASN HA H 4.28 0.02 1 278 25 25 ASN HB2 H 2.76 0.02 2 279 25 25 ASN HB3 H 2.81 0.02 2 280 25 25 ASN HD21 H 6.98 0.02 2 281 25 25 ASN HD22 H 7.66 0.02 2 282 25 25 ASN C C 176.1 0.2 1 283 25 25 ASN CA C 55.8 0.2 1 284 25 25 ASN CB C 37.9 0.2 1 285 25 25 ASN N N 113.1 0.2 1 286 25 25 ASN ND2 N 113.3 0.2 1 287 26 26 GLU H H 8.60 0.02 1 288 26 26 GLU HA H 4.36 0.02 1 289 26 26 GLU HB2 H 2.01 0.02 2 290 26 26 GLU HB3 H 2.09 0.02 2 291 26 26 GLU HG2 H 2.27 0.02 2 292 26 26 GLU HG3 H 2.29 0.02 2 293 26 26 GLU C C 176.4 0.2 1 294 26 26 GLU CA C 57.0 0.2 1 295 26 26 GLU CB C 30.5 0.2 1 296 26 26 GLU CG C 34.7 0.2 1 297 26 26 GLU N N 116.2 0.2 1 298 27 27 ARG H H 8.58 0.02 1 299 27 27 ARG HA H 5.40 0.02 1 300 27 27 ARG HB2 H 1.52 0.02 2 301 27 27 ARG HB3 H 1.75 0.02 2 302 27 27 ARG HD2 H 2.78 0.02 2 303 27 27 ARG HD3 H 2.95 0.02 2 304 27 27 ARG HE H 7.48 0.02 1 305 27 27 ARG HG2 H 1.37 0.02 2 306 27 27 ARG HG3 H 1.62 0.02 2 307 27 27 ARG C C 173.4 0.2 1 308 27 27 ARG CA C 54.6 0.2 1 309 27 27 ARG CB C 33.0 0.2 1 310 27 27 ARG CD C 43.8 0.2 1 311 27 27 ARG CG C 25.8 0.2 1 312 27 27 ARG N N 121.1 0.2 1 313 27 27 ARG NE N 85.9 0.2 1 314 28 28 ALA H H 9.09 0.02 1 315 28 28 ALA HA H 5.17 0.02 1 316 28 28 ALA HB H 1.14 0.02 1 317 28 28 ALA C C 174.7 0.2 1 318 28 28 ALA CA C 50.0 0.2 1 319 28 28 ALA CB C 21.5 0.2 1 320 28 28 ALA N N 120.7 0.2 1 321 29 29 ILE H H 8.80 0.02 1 322 29 29 ILE HA H 4.47 0.02 1 323 29 29 ILE HB H 1.68 0.02 1 324 29 29 ILE HD1 H 0.71 0.02 1 325 29 29 ILE HG12 H 0.94 0.02 2 326 29 29 ILE HG13 H 1.43 0.02 2 327 29 29 ILE HG2 H 0.70 0.02 1 328 29 29 ILE C C 174.1 0.2 1 329 29 29 ILE CA C 61.3 0.2 1 330 29 29 ILE CB C 37.9 0.2 1 331 29 29 ILE CD1 C 12.7 0.2 1 332 29 29 ILE CG1 C 27.3 0.2 1 333 29 29 ILE CG2 C 17.7 0.2 1 334 29 29 ILE N N 120.4 0.2 1 335 30 30 LEU H H 9.04 0.02 1 336 30 30 LEU HA H 5.28 0.02 1 337 30 30 LEU HB2 H 1.12 0.02 2 338 30 30 LEU HB3 H 1.37 0.02 2 339 30 30 LEU HD1 H 0.46 0.02 1 340 30 30 LEU HD2 H 0.42 0.02 1 341 30 30 LEU HG H 1.32 0.02 1 342 30 30 LEU C C 175.7 0.2 1 343 30 30 LEU CA C 52.3 0.2 1 344 30 30 LEU CB C 44.9 0.2 1 345 30 30 LEU CD1 C 25.2 0.2 1 346 30 30 LEU CD2 C 24.6 0.2 1 347 30 30 LEU CG C 27.6 0.2 1 348 30 30 LEU N N 128.3 0.2 1 349 31 31 ILE H H 8.81 0.02 1 350 31 31 ILE HA H 5.10 0.02 1 351 31 31 ILE HB H 1.57 0.02 1 352 31 31 ILE HD1 H 0.11 0.02 1 353 31 31 ILE HG12 H 0.83 0.02 2 354 31 31 ILE HG13 H 0.96 0.02 2 355 31 31 ILE HG2 H 0.48 0.02 1 356 31 31 ILE C C 177.8 0.2 1 357 31 31 ILE CA C 58.4 0.2 1 358 31 31 ILE CB C 38.7 0.2 1 359 31 31 ILE CD1 C 12.3 0.2 1 360 31 31 ILE CG1 C 27.2 0.2 1 361 31 31 ILE CG2 C 17.9 0.2 1 362 31 31 ILE N N 119.7 0.2 1 363 32 32 THR H H 8.73 0.02 1 364 32 32 THR HA H 4.71 0.02 1 365 32 32 THR HB H 4.52 0.02 1 366 32 32 THR HG2 H 0.95 0.02 1 367 32 32 THR C C 174.2 0.2 1 368 32 32 THR CA C 60.6 0.2 1 369 32 32 THR CB C 68.3 0.2 1 370 32 32 THR CG2 C 21.2 0.2 1 371 32 32 THR N N 118.2 0.2 1 372 33 33 ASP H H 7.41 0.02 1 373 33 33 ASP HA H 4.69 0.02 1 374 33 33 ASP HB2 H 2.64 0.02 2 375 33 33 ASP HB3 H 2.94 0.02 2 376 33 33 ASP C C 175.0 0.2 1 377 33 33 ASP CA C 53.6 0.2 1 378 33 33 ASP CB C 41.3 0.2 1 379 33 33 ASP N N 120.2 0.2 1 380 34 34 THR H H 8.34 0.02 1 381 34 34 THR HA H 4.31 0.02 1 382 34 34 THR HB H 4.33 0.02 1 383 34 34 THR HG2 H 1.24 0.02 1 384 34 34 THR C C 174.9 0.2 1 385 34 34 THR CA C 62.7 0.2 1 386 34 34 THR CB C 69.2 0.2 1 387 34 34 THR CG2 C 21.5 0.2 1 388 34 34 THR N N 112.1 0.2 1 389 35 35 LYS H H 7.70 0.02 1 390 35 35 LYS HA H 4.34 0.02 1 391 35 35 LYS HB2 H 1.66 0.02 2 392 35 35 LYS HB3 H 1.71 0.02 2 393 35 35 LYS HD2 H 1.64 0.02 2 394 35 35 LYS HD3 H 1.66 0.02 2 395 35 35 LYS HE2 H 2.96 0.02 2 396 35 35 LYS HE3 H 2.98 0.02 2 397 35 35 LYS HG2 H 1.34 0.02 2 398 35 35 LYS HG3 H 1.36 0.02 2 399 35 35 LYS C C 174.4 0.2 1 400 35 35 LYS CA C 55.2 0.2 1 401 35 35 LYS CB C 33.3 0.2 1 402 35 35 LYS CD C 29.0 0.2 1 403 35 35 LYS CE C 42.0 0.2 1 404 35 35 LYS CG C 24.1 0.2 1 405 35 35 LYS N N 122.7 0.2 1 406 36 36 ALA H H 8.13 0.02 1 407 36 36 ALA HA H 2.95 0.02 1 408 36 36 ALA HB H 0.96 0.02 1 409 36 36 ALA C C 175.6 0.2 1 410 36 36 ALA CA C 50.2 0.2 1 411 36 36 ALA CB C 17.4 0.2 1 412 36 36 ALA N N 126.0 0.2 1 413 37 37 PRO HA H 4.26 0.02 1 414 37 37 PRO HB2 H 1.49 0.02 2 415 37 37 PRO HB3 H 1.87 0.02 2 416 37 37 PRO HD2 H 2.82 0.02 2 417 37 37 PRO HD3 H 2.94 0.02 2 418 37 37 PRO HG2 H 1.32 0.02 2 419 37 37 PRO HG3 H 1.56 0.02 2 420 37 37 PRO C C 176.5 0.2 1 421 37 37 PRO CA C 62.2 0.2 1 422 37 37 PRO CB C 31.4 0.2 1 423 37 37 PRO CD C 50.2 0.2 1 424 37 37 PRO CG C 27.1 0.2 1 425 38 38 GLY H H 8.91 0.02 1 426 38 38 GLY HA2 H 3.69 0.02 2 427 38 38 GLY HA3 H 4.23 0.02 2 428 38 38 GLY C C 174.5 0.2 1 429 38 38 GLY CA C 44.1 0.2 1 430 38 38 GLY N N 110.5 0.2 1 431 39 39 LYS H H 8.47 0.02 1 432 39 39 LYS HA H 3.90 0.02 1 433 39 39 LYS HB2 H 1.78 0.02 2 434 39 39 LYS HB3 H 1.86 0.02 2 435 39 39 LYS HD2 H 1.66 0.02 2 436 39 39 LYS HD3 H 1.71 0.02 2 437 39 39 LYS HE2 H 2.97 0.02 2 438 39 39 LYS HE3 H 3.00 0.02 2 439 39 39 LYS HG2 H 1.42 0.02 2 440 39 39 LYS HG3 H 1.48 0.02 2 441 39 39 LYS C C 179.3 0.2 1 442 39 39 LYS CA C 59.7 0.2 1 443 39 39 LYS CB C 32.4 0.2 1 444 39 39 LYS CD C 29.2 0.2 1 445 39 39 LYS CE C 42.0 0.2 1 446 39 39 LYS CG C 24.6 0.2 1 447 39 39 LYS N N 119.9 0.2 1 448 40 40 GLU H H 9.11 0.02 1 449 40 40 GLU HA H 4.13 0.02 1 450 40 40 GLU HB2 H 1.93 0.02 2 451 40 40 GLU HB3 H 2.02 0.02 2 452 40 40 GLU HG2 H 2.26 0.02 2 453 40 40 GLU HG3 H 2.31 0.02 2 454 40 40 GLU C C 178.9 0.2 1 455 40 40 GLU CA C 58.1 0.2 1 456 40 40 GLU CB C 27.9 0.2 1 457 40 40 GLU CG C 35.1 0.2 1 458 40 40 GLU N N 116.4 0.2 1 459 41 41 ASP H H 7.66 0.02 1 460 41 41 ASP HA H 4.45 0.02 1 461 41 41 ASP HB2 H 2.32 0.02 2 462 41 41 ASP HB3 H 2.64 0.02 2 463 41 41 ASP C C 177.0 0.2 1 464 41 41 ASP CA C 56.6 0.2 1 465 41 41 ASP CB C 39.8 0.2 1 466 41 41 ASP N N 120.3 0.2 1 467 42 42 TYR H H 6.95 0.02 1 468 42 42 TYR HA H 4.34 0.02 1 469 42 42 TYR HB2 H 2.80 0.02 2 470 42 42 TYR HB3 H 3.25 0.02 2 471 42 42 TYR HD1 H 7.25 0.02 3 472 42 42 TYR HE1 H 6.71 0.02 3 473 42 42 TYR C C 175.5 0.2 1 474 42 42 TYR CA C 59.0 0.2 1 475 42 42 TYR CB C 37.3 0.2 1 476 42 42 TYR CD1 C 132.9 0.2 3 477 42 42 TYR CE1 C 117.9 0.2 3 478 42 42 TYR N N 113.8 0.2 1 479 43 43 ASN H H 7.45 0.02 1 480 43 43 ASN HA H 4.97 0.02 1 481 43 43 ASN HB2 H 2.67 0.02 2 482 43 43 ASN HB3 H 3.05 0.02 2 483 43 43 ASN HD21 H 6.89 0.02 2 484 43 43 ASN HD22 H 7.56 0.02 2 485 43 43 ASN C C 174.9 0.2 1 486 43 43 ASN CA C 52.4 0.2 1 487 43 43 ASN CB C 39.4 0.2 1 488 43 43 ASN N N 115.1 0.2 1 489 43 43 ASN ND2 N 113.0 0.2 1 490 44 44 LEU H H 7.11 0.02 1 491 44 44 LEU HA H 4.48 0.02 1 492 44 44 LEU HB2 H 1.51 0.02 2 493 44 44 LEU HB3 H 1.85 0.02 2 494 44 44 LEU HD1 H 0.92 0.02 1 495 44 44 LEU HD2 H 0.78 0.02 1 496 44 44 LEU HG H 1.97 0.02 1 497 44 44 LEU C C 176.7 0.2 1 498 44 44 LEU CA C 54.4 0.2 1 499 44 44 LEU CB C 42.9 0.2 1 500 44 44 LEU CD1 C 26.0 0.2 1 501 44 44 LEU CD2 C 22.0 0.2 1 502 44 44 LEU CG C 26.6 0.2 1 503 44 44 LEU N N 120.6 0.2 1 504 45 45 SER H H 8.78 0.02 1 505 45 45 SER HA H 4.43 0.02 1 506 45 45 SER HB2 H 3.99 0.02 2 507 45 45 SER HB3 H 4.30 0.02 2 508 45 45 SER C C 174.7 0.2 1 509 45 45 SER CA C 56.9 0.2 1 510 45 45 SER CB C 65.2 0.2 1 511 45 45 SER N N 116.4 0.2 1 512 46 46 GLU H H 9.16 0.02 1 513 46 46 GLU HA H 3.74 0.02 1 514 46 46 GLU HB2 H 1.93 0.02 2 515 46 46 GLU HB3 H 2.02 0.02 2 516 46 46 GLU HG2 H 2.06 0.02 2 517 46 46 GLU HG3 H 2.18 0.02 2 518 46 46 GLU C C 177.9 0.2 1 519 46 46 GLU CA C 60.8 0.2 1 520 46 46 GLU CB C 28.9 0.2 1 521 46 46 GLU CG C 34.9 0.2 1 522 46 46 GLU N N 121.2 0.2 1 523 47 47 GLY H H 8.74 0.02 1 524 47 47 GLY HA2 H 3.73 0.02 2 525 47 47 GLY HA3 H 3.83 0.02 2 526 47 47 GLY C C 177.1 0.2 1 527 47 47 GLY CA C 47.0 0.2 1 528 47 47 GLY N N 105.2 0.2 1 529 48 48 GLN H H 7.66 0.02 1 530 48 48 GLN HA H 4.12 0.02 1 531 48 48 GLN HB2 H 1.97 0.02 2 532 48 48 GLN HB3 H 2.42 0.02 2 533 48 48 GLN HE21 H 6.90 0.02 2 534 48 48 GLN HE22 H 7.56 0.02 2 535 48 48 GLN HG2 H 2.40 0.02 2 536 48 48 GLN HG3 H 2.44 0.02 2 537 48 48 GLN C C 180.2 0.2 1 538 48 48 GLN CA C 58.5 0.2 1 539 48 48 GLN CB C 29.8 0.2 1 540 48 48 GLN CG C 34.6 0.2 1 541 48 48 GLN N N 120.8 0.2 1 542 48 48 GLN NE2 N 112.9 0.2 1 543 49 49 LEU H H 8.91 0.02 1 544 49 49 LEU HA H 4.04 0.02 1 545 49 49 LEU HB2 H 1.32 0.02 2 546 49 49 LEU HB3 H 2.11 0.02 2 547 49 49 LEU HD1 H 0.78 0.02 1 548 49 49 LEU HD2 H 1.01 0.02 1 549 49 49 LEU HG H 1.76 0.02 1 550 49 49 LEU C C 178.5 0.2 1 551 49 49 LEU CA C 58.4 0.2 1 552 49 49 LEU CB C 42.5 0.2 1 553 49 49 LEU CD1 C 25.8 0.2 1 554 49 49 LEU CD2 C 24.4 0.2 1 555 49 49 LEU CG C 26.5 0.2 1 556 49 49 LEU N N 123.3 0.2 1 557 50 50 MET H H 8.21 0.02 1 558 50 50 MET HA H 4.03 0.02 1 559 50 50 MET HB2 H 2.03 0.02 2 560 50 50 MET HB3 H 2.16 0.02 2 561 50 50 MET HE H 1.97 0.02 1 562 50 50 MET HG2 H 2.59 0.02 2 563 50 50 MET HG3 H 2.75 0.02 2 564 50 50 MET C C 177.6 0.2 1 565 50 50 MET CA C 58.1 0.2 1 566 50 50 MET CB C 32.1 0.2 1 567 50 50 MET CE C 17.1 0.2 1 568 50 50 MET CG C 32.4 0.2 1 569 50 50 MET N N 116.1 0.2 1 570 51 51 ASN H H 7.20 0.02 1 571 51 51 ASN HA H 4.52 0.02 1 572 51 51 ASN HB2 H 2.72 0.02 2 573 51 51 ASN HB3 H 2.76 0.02 2 574 51 51 ASN HD21 H 6.89 0.02 2 575 51 51 ASN HD22 H 7.62 0.02 2 576 51 51 ASN C C 176.3 0.2 1 577 51 51 ASN CA C 55.3 0.2 1 578 51 51 ASN CB C 39.2 0.2 1 579 51 51 ASN N N 114.4 0.2 1 580 51 51 ASN ND2 N 113.2 0.2 1 581 52 52 LYS H H 8.00 0.02 1 582 52 52 LYS HA H 3.83 0.02 1 583 52 52 LYS HB2 H 1.31 0.02 2 584 52 52 LYS HB3 H 1.57 0.02 2 585 52 52 LYS HD2 H 1.15 0.02 2 586 52 52 LYS HD3 H 1.25 0.02 2 587 52 52 LYS HE2 H 2.56 0.02 2 588 52 52 LYS HE3 H 2.61 0.02 2 589 52 52 LYS HG2 H -0.09 0.02 2 590 52 52 LYS HG3 H 0.81 0.02 2 591 52 52 LYS C C 177.2 0.2 1 592 52 52 LYS CA C 59.1 0.2 1 593 52 52 LYS CB C 33.4 0.2 1 594 52 52 LYS CD C 29.5 0.2 1 595 52 52 LYS CE C 41.8 0.2 1 596 52 52 LYS CG C 24.9 0.2 1 597 52 52 LYS N N 120.0 0.2 1 598 53 53 PHE H H 8.16 0.02 1 599 53 53 PHE HA H 4.84 0.02 1 600 53 53 PHE HB2 H 2.67 0.02 2 601 53 53 PHE HB3 H 3.27 0.02 2 602 53 53 PHE HD1 H 7.30 0.02 3 603 53 53 PHE HE1 H 7.16 0.02 3 604 53 53 PHE HZ H 7.23 0.02 1 605 53 53 PHE C C 174.5 0.2 1 606 53 53 PHE CA C 57.0 0.2 1 607 53 53 PHE CB C 38.4 0.2 1 608 53 53 PHE CD1 C 132.1 0.2 3 609 53 53 PHE CE1 C 130.9 0.2 3 610 53 53 PHE CZ C 129.3 0.2 1 611 53 53 PHE N N 115.7 0.2 1 612 54 54 LYS H H 6.83 0.02 1 613 54 54 LYS HA H 4.02 0.02 1 614 54 54 LYS HB2 H 1.77 0.02 2 615 54 54 LYS HB3 H 1.95 0.02 2 616 54 54 LYS HD2 H 1.69 0.02 2 617 54 54 LYS HD3 H 1.73 0.02 2 618 54 54 LYS HE2 H 3.00 0.02 2 619 54 54 LYS HE3 H 3.02 0.02 2 620 54 54 LYS HG2 H 1.40 0.02 2 621 54 54 LYS HG3 H 1.44 0.02 2 622 54 54 LYS C C 177.1 0.2 1 623 54 54 LYS CA C 59.0 0.2 1 624 54 54 LYS CB C 32.3 0.2 1 625 54 54 LYS CD C 29.1 0.2 1 626 54 54 LYS CE C 42.1 0.2 1 627 54 54 LYS CG C 24.1 0.2 1 628 54 54 LYS N N 119.5 0.2 1 629 55 55 ASN H H 8.94 0.02 1 630 55 55 ASN HA H 4.61 0.02 1 631 55 55 ASN HB2 H 3.01 0.02 2 632 55 55 ASN HB3 H 3.03 0.02 2 633 55 55 ASN HD21 H 7.00 0.02 2 634 55 55 ASN HD22 H 7.66 0.02 2 635 55 55 ASN C C 175.1 0.2 1 636 55 55 ASN CA C 55.3 0.2 1 637 55 55 ASN CB C 38.3 0.2 1 638 55 55 ASN N N 117.3 0.2 1 639 55 55 ASN ND2 N 113.8 0.2 1 640 56 56 ASN H H 8.74 0.02 1 641 56 56 ASN HA H 4.99 0.02 1 642 56 56 ASN HB2 H 2.44 0.02 2 643 56 56 ASN HB3 H 3.28 0.02 2 644 56 56 ASN HD21 H 6.91 0.02 2 645 56 56 ASN HD22 H 7.54 0.02 2 646 56 56 ASN C C 173.0 0.2 1 647 56 56 ASN CA C 53.5 0.2 1 648 56 56 ASN CB C 40.2 0.2 1 649 56 56 ASN N N 119.6 0.2 1 650 56 56 ASN ND2 N 112.8 0.2 1 651 57 57 ILE H H 7.64 0.02 1 652 57 57 ILE HA H 5.36 0.02 1 653 57 57 ILE HB H 1.71 0.02 1 654 57 57 ILE HD1 H 0.71 0.02 1 655 57 57 ILE HG12 H 0.96 0.02 2 656 57 57 ILE HG13 H 1.47 0.02 2 657 57 57 ILE HG2 H 0.84 0.02 1 658 57 57 ILE C C 174.5 0.2 1 659 57 57 ILE CA C 59.0 0.2 1 660 57 57 ILE CB C 41.0 0.2 1 661 57 57 ILE CD1 C 14.4 0.2 1 662 57 57 ILE CG1 C 28.1 0.2 1 663 57 57 ILE CG2 C 16.9 0.2 1 664 57 57 ILE N N 117.3 0.2 1 665 58 58 VAL H H 8.68 0.02 1 666 58 58 VAL HA H 4.37 0.02 1 667 58 58 VAL HB H 1.61 0.02 1 668 58 58 VAL HG1 H 0.49 0.02 1 669 58 58 VAL HG2 H 0.61 0.02 1 670 58 58 VAL C C 173.2 0.2 1 671 58 58 VAL CA C 60.5 0.2 1 672 58 58 VAL CB C 36.0 0.2 1 673 58 58 VAL CG1 C 20.1 0.2 1 674 58 58 VAL CG2 C 21.1 0.2 1 675 58 58 VAL N N 124.2 0.2 1 676 59 59 ILE H H 8.60 0.02 1 677 59 59 ILE HA H 4.48 0.02 1 678 59 59 ILE HB H 1.67 0.02 1 679 59 59 ILE HD1 H 0.71 0.02 1 680 59 59 ILE HG12 H 0.97 0.02 2 681 59 59 ILE HG13 H 1.42 0.02 2 682 59 59 ILE HG2 H 0.73 0.02 1 683 59 59 ILE C C 175.5 0.2 1 684 59 59 ILE CA C 60.5 0.2 1 685 59 59 ILE CB C 38.0 0.2 1 686 59 59 ILE CD1 C 13.0 0.2 1 687 59 59 ILE CG1 C 27.8 0.2 1 688 59 59 ILE CG2 C 17.7 0.2 1 689 59 59 ILE N N 126.4 0.2 1 690 60 60 VAL H H 9.22 0.02 1 691 60 60 VAL HA H 5.28 0.02 1 692 60 60 VAL HB H 2.01 0.02 1 693 60 60 VAL HG1 H 0.67 0.02 1 694 60 60 VAL HG2 H 0.82 0.02 1 695 60 60 VAL C C 175.0 0.2 1 696 60 60 VAL CA C 57.7 0.2 1 697 60 60 VAL CB C 33.0 0.2 1 698 60 60 VAL CG1 C 22.4 0.2 1 699 60 60 VAL CG2 C 20.0 0.2 1 700 60 60 VAL N N 121.3 0.2 1 701 61 61 GLY H H 9.20 0.02 1 702 61 61 GLY HA2 H 3.91 0.02 2 703 61 61 GLY HA3 H 4.45 0.02 2 704 61 61 GLY C C 176.7 0.2 1 705 61 61 GLY CA C 45.4 0.2 1 706 61 61 GLY N N 113.1 0.2 1 707 62 62 LEU H H 8.15 0.02 1 708 62 62 LEU HA H 4.53 0.02 1 709 62 62 LEU HB2 H 1.43 0.02 2 710 62 62 LEU HB3 H 1.79 0.02 2 711 62 62 LEU HD1 H 0.74 0.02 1 712 62 62 LEU HD2 H 0.51 0.02 1 713 62 62 LEU HG H 1.48 0.02 1 714 62 62 LEU C C 177.7 0.2 1 715 62 62 LEU CA C 54.9 0.2 1 716 62 62 LEU CB C 41.4 0.2 1 717 62 62 LEU CD1 C 25.9 0.2 1 718 62 62 LEU CD2 C 22.5 0.2 1 719 62 62 LEU CG C 26.5 0.2 1 720 62 62 LEU N N 123.6 0.2 1 721 63 63 SER H H 7.89 0.02 1 722 63 63 SER HA H 4.14 0.02 1 723 63 63 SER HB2 H 3.98 0.02 2 724 63 63 SER HB3 H 4.03 0.02 2 725 63 63 SER C C 175.5 0.2 1 726 63 63 SER CA C 61.8 0.2 1 727 63 63 SER CB C 62.9 0.2 1 728 63 63 SER N N 114.5 0.2 1 729 64 64 GLU H H 9.63 0.02 1 730 64 64 GLU HA H 4.47 0.02 1 731 64 64 GLU HB2 H 1.88 0.02 2 732 64 64 GLU HB3 H 2.40 0.02 2 733 64 64 GLU HG2 H 2.24 0.02 2 734 64 64 GLU HG3 H 2.31 0.02 2 735 64 64 GLU C C 175.7 0.2 1 736 64 64 GLU CA C 55.6 0.2 1 737 64 64 GLU CB C 28.4 0.2 1 738 64 64 GLU CG C 35.2 0.2 1 739 64 64 GLU N N 120.5 0.2 1 740 65 65 ILE H H 7.59 0.02 1 741 65 65 ILE HA H 4.30 0.02 1 742 65 65 ILE HB H 1.97 0.02 1 743 65 65 ILE HD1 H 0.68 0.02 1 744 65 65 ILE HG12 H 1.26 0.02 2 745 65 65 ILE HG13 H 1.47 0.02 2 746 65 65 ILE HG2 H 0.99 0.02 1 747 65 65 ILE C C 175.5 0.2 1 748 65 65 ILE CA C 58.8 0.2 1 749 65 65 ILE CB C 37.4 0.2 1 750 65 65 ILE CD1 C 11.4 0.2 1 751 65 65 ILE CG1 C 26.4 0.2 1 752 65 65 ILE CG2 C 19.2 0.2 1 753 65 65 ILE N N 120.6 0.2 1 754 66 66 ASP H H 8.55 0.02 1 755 66 66 ASP HA H 4.42 0.02 1 756 66 66 ASP HB2 H 2.70 0.02 2 757 66 66 ASP HB3 H 2.75 0.02 2 758 66 66 ASP C C 176.0 0.2 1 759 66 66 ASP CA C 56.4 0.2 1 760 66 66 ASP CB C 40.5 0.2 1 761 66 66 ASP N N 125.3 0.2 1 762 67 67 ASN H H 8.08 0.02 1 763 67 67 ASN HA H 4.91 0.02 1 764 67 67 ASN HB2 H 2.68 0.02 2 765 67 67 ASN HB3 H 2.81 0.02 2 766 67 67 ASN HD21 H 6.84 0.02 2 767 67 67 ASN HD22 H 7.64 0.02 2 768 67 67 ASN C C 175.1 0.2 1 769 67 67 ASN CA C 53.0 0.2 1 770 67 67 ASN CB C 39.8 0.2 1 771 67 67 ASN N N 117.4 0.2 1 772 67 67 ASN ND2 N 112.7 0.2 1 773 68 68 THR H H 8.88 0.02 1 774 68 68 THR HA H 4.73 0.02 1 775 68 68 THR HB H 4.46 0.02 1 776 68 68 THR HG2 H 1.21 0.02 1 777 68 68 THR C C 176.3 0.2 1 778 68 68 THR CA C 60.6 0.2 1 779 68 68 THR CB C 68.8 0.2 1 780 68 68 THR CG2 C 22.2 0.2 1 781 68 68 THR N N 114.6 0.2 1 782 69 69 ASP H H 8.47 0.02 1 783 69 69 ASP HA H 4.26 0.02 1 784 69 69 ASP HB2 H 2.66 0.02 2 785 69 69 ASP HB3 H 2.73 0.02 2 786 69 69 ASP C C 176.8 0.2 1 787 69 69 ASP CA C 57.1 0.2 1 788 69 69 ASP CB C 40.0 0.2 1 789 69 69 ASP N N 122.9 0.2 1 790 70 70 ASP H H 8.19 0.02 1 791 70 70 ASP HA H 4.48 0.02 1 792 70 70 ASP HB2 H 2.73 0.02 2 793 70 70 ASP HB3 H 2.90 0.02 2 794 70 70 ASP C C 175.5 0.2 1 795 70 70 ASP CA C 53.7 0.2 1 796 70 70 ASP CB C 39.6 0.2 1 797 70 70 ASP N N 114.7 0.2 1 798 71 71 LEU H H 7.64 0.02 1 799 71 71 LEU HA H 4.08 0.02 1 800 71 71 LEU HB2 H 1.32 0.02 2 801 71 71 LEU HB3 H 1.40 0.02 2 802 71 71 LEU HD1 H 0.15 0.02 1 803 71 71 LEU HD2 H 0.24 0.02 1 804 71 71 LEU HG H 1.03 0.02 1 805 71 71 LEU C C 173.8 0.2 1 806 71 71 LEU CA C 55.2 0.2 1 807 71 71 LEU CB C 42.0 0.2 1 808 71 71 LEU CD1 C 25.2 0.2 1 809 71 71 LEU CD2 C 25.2 0.2 1 810 71 71 LEU CG C 27.2 0.2 1 811 71 71 LEU N N 124.9 0.2 1 812 72 72 LYS H H 7.04 0.02 1 813 72 72 LYS HA H 4.56 0.02 1 814 72 72 LYS HB2 H 1.40 0.02 2 815 72 72 LYS HB3 H 1.84 0.02 2 816 72 72 LYS HD2 H 1.57 0.02 2 817 72 72 LYS HD3 H 1.61 0.02 2 818 72 72 LYS HE2 H 2.94 0.02 2 819 72 72 LYS HE3 H 2.96 0.02 2 820 72 72 LYS HG2 H 1.17 0.02 2 821 72 72 LYS HG3 H 1.24 0.02 2 822 72 72 LYS C C 174.9 0.2 1 823 72 72 LYS CA C 53.7 0.2 1 824 72 72 LYS CB C 36.7 0.2 1 825 72 72 LYS CD C 29.2 0.2 1 826 72 72 LYS CE C 42.2 0.2 1 827 72 72 LYS CG C 24.3 0.2 1 828 72 72 LYS N N 120.8 0.2 1 829 73 73 ARG H H 8.52 0.02 1 830 73 73 ARG HA H 3.73 0.02 1 831 73 73 ARG HB2 H 1.52 0.02 2 832 73 73 ARG HB3 H 1.64 0.02 2 833 73 73 ARG HD2 H 3.10 0.02 2 834 73 73 ARG HD3 H 3.15 0.02 2 835 73 73 ARG HE H 7.06 0.02 1 836 73 73 ARG HG2 H 1.29 0.02 2 837 73 73 ARG HG3 H 1.58 0.02 2 838 73 73 ARG C C 176.6 0.2 1 839 73 73 ARG CA C 57.4 0.2 1 840 73 73 ARG CB C 30.4 0.2 1 841 73 73 ARG CD C 44.0 0.2 1 842 73 73 ARG CG C 26.8 0.2 1 843 73 73 ARG N N 119.1 0.2 1 844 73 73 ARG NE N 84.2 0.2 1 845 74 74 GLY H H 9.50 0.02 1 846 74 74 GLY HA2 H 3.85 0.02 2 847 74 74 GLY HA3 H 4.24 0.02 2 848 74 74 GLY C C 174.5 0.2 1 849 74 74 GLY CA C 44.7 0.2 1 850 74 74 GLY N N 112.4 0.2 1 851 75 75 GLU H H 7.41 0.02 1 852 75 75 GLU HA H 4.32 0.02 1 853 75 75 GLU HB2 H 1.87 0.02 2 854 75 75 GLU HB3 H 2.11 0.02 2 855 75 75 GLU HG2 H 2.42 0.02 2 856 75 75 GLU HG3 H 2.46 0.02 2 857 75 75 GLU C C 173.9 0.2 1 858 75 75 GLU CA C 55.8 0.2 1 859 75 75 GLU CB C 29.4 0.2 1 860 75 75 GLU CG C 34.5 0.2 1 861 75 75 GLU N N 117.2 0.2 1 862 76 76 LYS H H 8.53 0.02 1 863 76 76 LYS HA H 4.42 0.02 1 864 76 76 LYS HB2 H 1.30 0.02 2 865 76 76 LYS HB3 H 1.73 0.02 2 866 76 76 LYS HD2 H 1.34 0.02 2 867 76 76 LYS HD3 H 1.39 0.02 2 868 76 76 LYS HE2 H 2.49 0.02 2 869 76 76 LYS HE3 H 2.51 0.02 2 870 76 76 LYS HG2 H 0.10 0.02 2 871 76 76 LYS HG3 H 0.76 0.02 2 872 76 76 LYS C C 175.3 0.2 1 873 76 76 LYS CA C 55.3 0.2 1 874 76 76 LYS CB C 33.9 0.2 1 875 76 76 LYS CD C 29.6 0.2 1 876 76 76 LYS CE C 42.1 0.2 1 877 76 76 LYS CG C 25.4 0.2 1 878 76 76 LYS N N 125.2 0.2 1 879 77 77 ILE H H 8.97 0.02 1 880 77 77 ILE HA H 5.36 0.02 1 881 77 77 ILE HB H 1.76 0.02 1 882 77 77 ILE HD1 H 0.33 0.02 1 883 77 77 ILE HG12 H 0.80 0.02 2 884 77 77 ILE HG13 H 1.09 0.02 2 885 77 77 ILE HG2 H 0.72 0.02 1 886 77 77 ILE C C 172.2 0.2 1 887 77 77 ILE CA C 58.6 0.2 1 888 77 77 ILE CB C 42.7 0.2 1 889 77 77 ILE CD1 C 14.5 0.2 1 890 77 77 ILE CG1 C 24.6 0.2 1 891 77 77 ILE CG2 C 17.7 0.2 1 892 77 77 ILE N N 119.4 0.2 1 893 78 78 LYS H H 8.75 0.02 1 894 78 78 LYS HA H 5.07 0.02 1 895 78 78 LYS HB2 H 1.32 0.02 2 896 78 78 LYS HB3 H 1.56 0.02 2 897 78 78 LYS HD2 H 1.25 0.02 2 898 78 78 LYS HD3 H 1.31 0.02 2 899 78 78 LYS HE2 H 2.22 0.02 2 900 78 78 LYS HE3 H 2.39 0.02 2 901 78 78 LYS HG2 H -0.21 0.02 2 902 78 78 LYS HG3 H 0.60 0.02 2 903 78 78 LYS C C 175.4 0.2 1 904 78 78 LYS CA C 53.9 0.2 1 905 78 78 LYS CB C 36.1 0.2 1 906 78 78 LYS CD C 29.9 0.2 1 907 78 78 LYS CE C 41.8 0.2 1 908 78 78 LYS CG C 24.6 0.2 1 909 78 78 LYS N N 121.7 0.2 1 910 79 79 VAL H H 8.72 0.02 1 911 79 79 VAL HA H 5.35 0.02 1 912 79 79 VAL HB H 2.25 0.02 1 913 79 79 VAL HG1 H 0.84 0.02 1 914 79 79 VAL HG2 H 0.75 0.02 1 915 79 79 VAL C C 173.4 0.2 1 916 79 79 VAL CA C 58.3 0.2 1 917 79 79 VAL CB C 34.3 0.2 1 918 79 79 VAL CG1 C 23.0 0.2 1 919 79 79 VAL CG2 C 18.8 0.2 1 920 79 79 VAL N N 115.5 0.2 1 921 80 80 TRP H H 8.27 0.02 1 922 80 80 TRP HA H 5.58 0.02 1 923 80 80 TRP HB2 H 2.86 0.02 2 924 80 80 TRP HB3 H 3.18 0.02 2 925 80 80 TRP HD1 H 6.81 0.02 1 926 80 80 TRP HE1 H 10.23 0.02 1 927 80 80 TRP HE3 H 7.36 0.02 1 928 80 80 TRP HH2 H 7.12 0.02 1 929 80 80 TRP HZ2 H 7.36 0.02 1 930 80 80 TRP HZ3 H 6.74 0.02 1 931 80 80 TRP C C 175.6 0.2 1 932 80 80 TRP CA C 56.7 0.2 1 933 80 80 TRP CB C 33.9 0.2 1 934 80 80 TRP CD1 C 126.8 0.2 1 935 80 80 TRP CE3 C 121.1 0.2 1 936 80 80 TRP CH2 C 123.7 0.2 1 937 80 80 TRP CZ2 C 114.4 0.2 1 938 80 80 TRP CZ3 C 121.2 0.2 1 939 80 80 TRP N N 119.8 0.2 1 940 80 80 TRP NE1 N 129.3 0.2 1 941 81 81 PHE H H 8.45 0.02 1 942 81 81 PHE HA H 5.44 0.02 1 943 81 81 PHE HB2 H 3.01 0.02 2 944 81 81 PHE HB3 H 3.07 0.02 2 945 81 81 PHE HD1 H 6.58 0.02 3 946 81 81 PHE HE1 H 6.85 0.02 3 947 81 81 PHE HZ H 7.01 0.02 1 948 81 81 PHE C C 173.4 0.2 1 949 81 81 PHE CA C 54.8 0.2 1 950 81 81 PHE CB C 41.2 0.2 1 951 81 81 PHE CD1 C 132.5 0.2 3 952 81 81 PHE CE1 C 130.2 0.2 3 953 81 81 PHE CZ C 129.0 0.2 1 954 81 81 PHE N N 117.8 0.2 1 955 82 82 HIS H H 9.08 0.02 1 956 82 82 HIS HA H 4.93 0.02 1 957 82 82 HIS HB2 H 3.36 0.02 2 958 82 82 HIS HB3 H 3.42 0.02 2 959 82 82 HIS C C 175.4 0.2 1 960 82 82 HIS CA C 57.7 0.2 1 961 82 82 HIS CB C 29.5 0.2 1 962 82 82 HIS N N 117.4 0.2 1 963 83 83 THR H H 8.42 0.02 1 964 83 83 THR HA H 4.68 0.02 1 965 83 83 THR HB H 4.08 0.02 1 966 83 83 THR HG2 H 1.18 0.02 1 967 83 83 THR C C 172.3 0.2 1 968 83 83 THR CA C 61.2 0.2 1 969 83 83 THR CB C 71.5 0.2 1 970 83 83 THR CG2 C 21.5 0.2 1 971 83 83 THR N N 113.2 0.2 1 972 84 84 ARG H H 8.85 0.02 1 973 84 84 ARG HA H 4.69 0.02 1 974 84 84 ARG HB2 H 1.59 0.02 2 975 84 84 ARG HB3 H 1.75 0.02 2 976 84 84 ARG HD2 H 2.94 0.02 2 977 84 84 ARG HD3 H 3.04 0.02 2 978 84 84 ARG HE H 7.76 0.02 1 979 84 84 ARG HG2 H 1.34 0.02 2 980 84 84 ARG HG3 H 1.43 0.02 2 981 84 84 ARG C C 174.9 0.2 1 982 84 84 ARG CA C 54.4 0.2 1 983 84 84 ARG CB C 33.0 0.2 1 984 84 84 ARG CD C 43.7 0.2 1 985 84 84 ARG CG C 26.8 0.2 1 986 84 84 ARG N N 125.4 0.2 1 987 84 84 ARG NE N 85.2 0.2 1 988 85 85 LYS H H 9.08 0.02 1 989 85 85 LYS HA H 4.44 0.02 1 990 85 85 LYS HB2 H 1.76 0.02 2 991 85 85 LYS HB3 H 1.81 0.02 2 992 85 85 LYS HD2 H 1.59 0.02 2 993 85 85 LYS HD3 H 1.63 0.02 2 994 85 85 LYS HE2 H 2.96 0.02 2 995 85 85 LYS HE3 H 2.98 0.02 2 996 85 85 LYS HG2 H 1.31 0.02 2 997 85 85 LYS HG3 H 1.38 0.02 2 998 85 85 LYS C C 177.0 0.2 1 999 85 85 LYS CA C 55.4 0.2 1 1000 85 85 LYS CB C 33.2 0.2 1 1001 85 85 LYS CD C 28.9 0.2 1 1002 85 85 LYS CE C 42.0 0.2 1 1003 85 85 LYS CG C 24.8 0.2 1 1004 85 85 LYS N N 125.4 0.2 1 1005 86 86 GLU H H 8.79 0.02 1 1006 86 86 GLU HA H 4.57 0.02 1 1007 86 86 GLU HB2 H 1.86 0.02 2 1008 86 86 GLU HB3 H 2.18 0.02 2 1009 86 86 GLU HG2 H 2.31 0.02 2 1010 86 86 GLU HG3 H 2.41 0.02 2 1011 86 86 GLU C C 176.7 0.2 1 1012 86 86 GLU CA C 55.2 0.2 1 1013 86 86 GLU CB C 26.9 0.2 1 1014 86 86 GLU CG C 34.6 0.2 1 1015 86 86 GLU N N 126.3 0.2 1 1016 87 87 SER H H 7.69 0.02 1 1017 87 87 SER HA H 4.35 0.02 1 1018 87 87 SER HB2 H 3.62 0.02 2 1019 87 87 SER HB3 H 3.98 0.02 2 1020 87 87 SER C C 172.4 0.2 1 1021 87 87 SER CA C 57.1 0.2 1 1022 87 87 SER CB C 64.9 0.2 1 1023 87 87 SER N N 114.7 0.2 1 1024 88 88 ASN H H 8.42 0.02 1 1025 88 88 ASN HA H 5.04 0.02 1 1026 88 88 ASN HB2 H 2.60 0.02 2 1027 88 88 ASN HB3 H 2.84 0.02 2 1028 88 88 ASN HD21 H 6.85 0.02 2 1029 88 88 ASN HD22 H 7.57 0.02 2 1030 88 88 ASN C C 172.7 0.2 1 1031 88 88 ASN CA C 49.9 0.2 1 1032 88 88 ASN CB C 40.0 0.2 1 1033 88 88 ASN N N 117.1 0.2 1 1034 88 88 ASN ND2 N 112.3 0.2 1 1035 89 89 PRO HA H 5.14 0.02 1 1036 89 89 PRO HB2 H 2.01 0.02 2 1037 89 89 PRO HB3 H 2.41 0.02 2 1038 89 89 PRO HD2 H 3.46 0.02 2 1039 89 89 PRO HD3 H 3.57 0.02 2 1040 89 89 PRO HG2 H 1.71 0.02 2 1041 89 89 PRO HG3 H 1.85 0.02 2 1042 89 89 PRO C C 173.7 0.2 1 1043 89 89 PRO CA C 62.7 0.2 1 1044 89 89 PRO CB C 33.1 0.2 1 1045 89 89 PRO CD C 50.3 0.2 1 1046 89 89 PRO CG C 25.0 0.2 1 1047 90 90 PRO HA H 4.48 0.02 1 1048 90 90 PRO HB2 H 1.73 0.02 2 1049 90 90 PRO HB3 H 2.36 0.02 2 1050 90 90 PRO HD2 H 3.90 0.02 2 1051 90 90 PRO HD3 H 3.92 0.02 2 1052 90 90 PRO HG2 H 2.12 0.02 2 1053 90 90 PRO HG3 H 2.18 0.02 2 1054 90 90 PRO C C 173.9 0.2 1 1055 90 90 PRO CA C 63.5 0.2 1 1056 90 90 PRO CB C 32.6 0.2 1 1057 90 90 PRO CD C 50.8 0.2 1 1058 90 90 PRO CG C 27.9 0.2 1 1059 91 91 SER H H 7.92 0.02 1 1060 91 91 SER HA H 5.66 0.02 1 1061 91 91 SER HB2 H 3.61 0.02 2 1062 91 91 SER HB3 H 3.66 0.02 2 1063 91 91 SER C C 172.7 0.2 1 1064 91 91 SER CA C 55.6 0.2 1 1065 91 91 SER CB C 67.1 0.2 1 1066 91 91 SER N N 112.0 0.2 1 1067 92 92 ALA H H 8.26 0.02 1 1068 92 92 ALA HA H 4.59 0.02 1 1069 92 92 ALA HB H 0.47 0.02 1 1070 92 92 ALA C C 176.5 0.2 1 1071 92 92 ALA CA C 51.4 0.2 1 1072 92 92 ALA CB C 21.5 0.2 1 1073 92 92 ALA N N 121.0 0.2 1 1074 93 93 THR H H 9.44 0.02 1 1075 93 93 THR HA H 4.34 0.02 1 1076 93 93 THR HB H 4.12 0.02 1 1077 93 93 THR HG2 H 1.20 0.02 1 1078 93 93 THR C C 174.6 0.2 1 1079 93 93 THR CA C 63.1 0.2 1 1080 93 93 THR CB C 68.9 0.2 1 1081 93 93 THR CG2 C 22.2 0.2 1 1082 93 93 THR N N 123.0 0.2 1 1083 94 94 ILE H H 7.35 0.02 1 1084 94 94 ILE HA H 4.84 0.02 1 1085 94 94 ILE HB H 2.34 0.02 1 1086 94 94 ILE HD1 H 0.78 0.02 1 1087 94 94 ILE HG12 H 1.20 0.02 2 1088 94 94 ILE HG13 H 1.56 0.02 2 1089 94 94 ILE HG2 H 0.94 0.02 1 1090 94 94 ILE C C 174.9 0.2 1 1091 94 94 ILE CA C 60.7 0.2 1 1092 94 94 ILE CB C 40.2 0.2 1 1093 94 94 ILE CD1 C 14.9 0.2 1 1094 94 94 ILE CG1 C 24.2 0.2 1 1095 94 94 ILE CG2 C 19.3 0.2 1 1096 94 94 ILE N N 118.6 0.2 1 1097 95 95 GLN H H 8.73 0.02 1 1098 95 95 GLN HA H 4.54 0.02 1 1099 95 95 GLN HB2 H 1.88 0.02 2 1100 95 95 GLN HB3 H 2.09 0.02 2 1101 95 95 GLN HE21 H 6.63 0.02 2 1102 95 95 GLN HE22 H 7.48 0.02 2 1103 95 95 GLN HG2 H 2.36 0.02 2 1104 95 95 GLN HG3 H 2.41 0.02 2 1105 95 95 GLN C C 176.1 0.2 1 1106 95 95 GLN CA C 56.6 0.2 1 1107 95 95 GLN CB C 31.0 0.2 1 1108 95 95 GLN CG C 35.7 0.2 1 1109 95 95 GLN N N 118.1 0.2 1 1110 95 95 GLN NE2 N 112.6 0.2 1 1111 96 96 LYS H H 7.70 0.02 1 1112 96 96 LYS HA H 4.57 0.02 1 1113 96 96 LYS HB2 H 1.74 0.02 2 1114 96 96 LYS HB3 H 1.78 0.02 2 1115 96 96 LYS HD2 H 0.90 0.02 2 1116 96 96 LYS HD3 H 1.11 0.02 2 1117 96 96 LYS HE2 H 1.90 0.02 2 1118 96 96 LYS HE3 H 2.05 0.02 2 1119 96 96 LYS HG2 H 1.05 0.02 2 1120 96 96 LYS HG3 H 1.21 0.02 2 1121 96 96 LYS C C 173.9 0.2 1 1122 96 96 LYS CA C 55.4 0.2 1 1123 96 96 LYS CB C 35.6 0.2 1 1124 96 96 LYS CD C 28.9 0.2 1 1125 96 96 LYS CE C 41.1 0.2 1 1126 96 96 LYS CG C 24.3 0.2 1 1127 96 96 LYS N N 114.9 0.2 1 1128 97 97 TYR H H 8.50 0.02 1 1129 97 97 TYR HA H 6.10 0.02 1 1130 97 97 TYR HB2 H 2.87 0.02 2 1131 97 97 TYR HB3 H 3.04 0.02 2 1132 97 97 TYR HD1 H 6.68 0.02 3 1133 97 97 TYR HE1 H 6.69 0.02 3 1134 97 97 TYR C C 172.8 0.2 1 1135 97 97 TYR CA C 56.3 0.2 1 1136 97 97 TYR CB C 42.9 0.2 1 1137 97 97 TYR CD1 C 132.4 0.2 3 1138 97 97 TYR CE1 C 118.2 0.2 3 1139 97 97 TYR N N 118.8 0.2 1 1140 98 98 GLU H H 9.54 0.02 1 1141 98 98 GLU HA H 4.63 0.02 1 1142 98 98 GLU HB2 H 2.09 0.02 2 1143 98 98 GLU HB3 H 2.13 0.02 2 1144 98 98 GLU HG2 H 2.29 0.02 2 1145 98 98 GLU HG3 H 2.34 0.02 2 1146 98 98 GLU C C 174.8 0.2 1 1147 98 98 GLU CA C 54.5 0.2 1 1148 98 98 GLU CB C 34.0 0.2 1 1149 98 98 GLU CG C 34.9 0.2 1 1150 98 98 GLU N N 120.3 0.2 1 1151 99 99 LEU H H 9.02 0.02 1 1152 99 99 LEU HA H 4.48 0.02 1 1153 99 99 LEU HB2 H 1.59 0.02 2 1154 99 99 LEU HB3 H 1.73 0.02 2 1155 99 99 LEU HD1 H 0.97 0.02 1 1156 99 99 LEU HD2 H 0.88 0.02 1 1157 99 99 LEU HG H 1.71 0.02 1 1158 99 99 LEU C C 176.5 0.2 1 1159 99 99 LEU CA C 55.5 0.2 1 1160 99 99 LEU CB C 41.9 0.2 1 1161 99 99 LEU CD1 C 24.9 0.2 1 1162 99 99 LEU CD2 C 24.4 0.2 1 1163 99 99 LEU CG C 27.9 0.2 1 1164 99 99 LEU N N 125.7 0.2 1 1165 100 100 LEU H H 8.51 0.02 1 1166 100 100 LEU HA H 4.55 0.02 1 1167 100 100 LEU HB2 H 1.32 0.02 2 1168 100 100 LEU HB3 H 1.41 0.02 2 1169 100 100 LEU HD1 H 0.70 0.02 1 1170 100 100 LEU HD2 H 0.74 0.02 1 1171 100 100 LEU HG H 1.54 0.02 1 1172 100 100 LEU C C 176.2 0.2 1 1173 100 100 LEU CA C 54.2 0.2 1 1174 100 100 LEU CB C 41.5 0.2 1 1175 100 100 LEU CD1 C 26.8 0.2 1 1176 100 100 LEU CD2 C 22.6 0.2 1 1177 100 100 LEU CG C 26.8 0.2 1 1178 100 100 LEU N N 125.8 0.2 1 1179 101 101 LEU H H 8.24 0.02 1 1180 101 101 LEU HA H 4.42 0.02 1 1181 101 101 LEU HB2 H 1.44 0.02 2 1182 101 101 LEU HB3 H 1.60 0.02 2 1183 101 101 LEU HD1 H 0.91 0.02 1 1184 101 101 LEU HD2 H 0.86 0.02 1 1185 101 101 LEU HG H 1.53 0.02 1 1186 101 101 LEU C C 176.9 0.2 1 1187 101 101 LEU CA C 54.3 0.2 1 1188 101 101 LEU CB C 42.5 0.2 1 1189 101 101 LEU CD1 C 25.1 0.2 1 1190 101 101 LEU CD2 C 23.2 0.2 1 1191 101 101 LEU CG C 27.1 0.2 1 1192 101 101 LEU N N 122.3 0.2 1 1193 102 102 GLU H H 8.39 0.02 1 1194 102 102 GLU HA H 4.23 0.02 1 1195 102 102 GLU HB2 H 1.85 0.02 2 1196 102 102 GLU HB3 H 1.91 0.02 2 1197 102 102 GLU HG2 H 1.86 0.02 2 1198 102 102 GLU HG3 H 1.89 0.02 2 1199 102 102 GLU C C 176.0 0.2 1 1200 102 102 GLU CA C 56.0 0.2 1 1201 102 102 GLU CB C 30.3 0.2 1 1202 102 102 GLU CG C 35.5 0.2 1 1203 102 102 GLU N N 121.5 0.2 1 1204 103 103 HIS H H 8.60 0.02 1 1205 103 103 HIS HA H 4.63 0.02 1 1206 103 103 HIS CA C 55.1 0.2 1 1207 103 103 HIS CB C 29.0 0.2 1 1208 103 103 HIS N N 119.6 0.2 1 stop_ save_