data_17900 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of BfR322 from Bacteroides fragilis, Northeast Structural Genomics Consortium Target BfR322 ; _BMRB_accession_number 17900 _BMRB_flat_file_name bmr17900.str _Entry_type original _Submission_date 2011-08-29 _Accession_date 2011-08-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mills Jeffrey L. . 2 Lee Hsiau W. . 3 Lee Dan . . 4 Ciccosanti Colleen . . 5 Janjua Haleema . . 6 Nair R. . . 7 Rost B. . . 8 Acton T. B. . 9 Xiao R. . . 10 Everett J. K. . 11 Prestegard J. H. . 12 Montelione G. T. . 13 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" 698 "13C chemical shifts" 525 "15N chemical shifts" 130 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-09-19 original author . stop_ _Original_release_date 2011-09-19 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Northeast Structural Genomics Consortium Target BfR322' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mills Jeffrey L. . 2 Lee Hsiau W. . 3 Lee Dan . . 4 Ciccosanti Colleen . . 5 Janjua Haleema . . 6 Nair R. . . 7 Rost B. . . 8 Acton T. B. . 9 Xiao R. . . 10 Everett J. K. . 11 Prestegard J. H. . 12 Montelione G. T. . 13 Szyperski Thomas . . stop_ _Journal_abbreviation 'To be published' _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 BfR322 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BfR322 $BfR322 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_BfR322 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BfR322 _Molecular_mass 16122.099 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 136 _Mol_residue_sequence ; MKKEKIHLEYLLNATSKNIL WSAISTPTGLEDWFADKVVS DDKTVTFCWGKTEQRQAGIV AIRAYSFIRFHWLDDENERD YFEIKMSYNELTGDYVLEIT DFSEADEADDLKELWDSQVS KLRRTCGFLEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 LYS 3 3 LYS 4 4 GLU 5 5 LYS 6 6 ILE 7 7 HIS 8 8 LEU 9 9 GLU 10 10 TYR 11 11 LEU 12 12 LEU 13 13 ASN 14 14 ALA 15 15 THR 16 16 SER 17 17 LYS 18 18 ASN 19 19 ILE 20 20 LEU 21 21 TRP 22 22 SER 23 23 ALA 24 24 ILE 25 25 SER 26 26 THR 27 27 PRO 28 28 THR 29 29 GLY 30 30 LEU 31 31 GLU 32 32 ASP 33 33 TRP 34 34 PHE 35 35 ALA 36 36 ASP 37 37 LYS 38 38 VAL 39 39 VAL 40 40 SER 41 41 ASP 42 42 ASP 43 43 LYS 44 44 THR 45 45 VAL 46 46 THR 47 47 PHE 48 48 CYS 49 49 TRP 50 50 GLY 51 51 LYS 52 52 THR 53 53 GLU 54 54 GLN 55 55 ARG 56 56 GLN 57 57 ALA 58 58 GLY 59 59 ILE 60 60 VAL 61 61 ALA 62 62 ILE 63 63 ARG 64 64 ALA 65 65 TYR 66 66 SER 67 67 PHE 68 68 ILE 69 69 ARG 70 70 PHE 71 71 HIS 72 72 TRP 73 73 LEU 74 74 ASP 75 75 ASP 76 76 GLU 77 77 ASN 78 78 GLU 79 79 ARG 80 80 ASP 81 81 TYR 82 82 PHE 83 83 GLU 84 84 ILE 85 85 LYS 86 86 MET 87 87 SER 88 88 TYR 89 89 ASN 90 90 GLU 91 91 LEU 92 92 THR 93 93 GLY 94 94 ASP 95 95 TYR 96 96 VAL 97 97 LEU 98 98 GLU 99 99 ILE 100 100 THR 101 101 ASP 102 102 PHE 103 103 SER 104 104 GLU 105 105 ALA 106 106 ASP 107 107 GLU 108 108 ALA 109 109 ASP 110 110 ASP 111 111 LEU 112 112 LYS 113 113 GLU 114 114 LEU 115 115 TRP 116 116 ASP 117 117 SER 118 118 GLN 119 119 VAL 120 120 SER 121 121 LYS 122 122 LEU 123 123 ARG 124 124 ARG 125 125 THR 126 126 CYS 127 127 GLY 128 128 PHE 129 129 LEU 130 130 GLU 131 131 HIS 132 132 HIS 133 133 HIS 134 134 HIS 135 135 HIS 136 136 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-16 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 2LIO "Solution Nmr Structure Of Bfr322 From Bacteroides Fragilis, Northeast Structural Genomics Consortium Target Bfr322" 100.00 136 100.00 100.00 1.00e-94 DBJ BAD47341 "conserved hypothetical protein [Bacteroides fragilis YCH46]" 94.12 128 100.00 100.00 5.52e-88 EMBL CAH06297 "conserved hypothetical protein [Bacteroides fragilis NCTC 9343]" 94.12 128 100.00 100.00 5.52e-88 EMBL CBW21179 "conserved hypothetical protein [Bacteroides fragilis 638R]" 94.12 128 99.22 99.22 4.69e-87 EMBL CDD39276 "putative uncharacterized protein [Bacteroides fragilis CAG:47]" 94.12 128 100.00 100.00 5.52e-88 EMBL CUA17179 "hypothetical protein MB0529_00520 [Bacteroides fragilis]" 94.12 128 99.22 99.22 4.69e-87 GB AKA54061 "hypothetical protein VU15_02135 [Bacteroides fragilis]" 94.12 128 99.22 99.22 4.69e-87 GB EES88119 "hypothetical protein BSHG_1038 [Bacteroides sp. 3_2_5]" 94.12 128 99.22 99.22 4.69e-87 GB EEZ26067 "hypothetical protein HMPREF0101_02524 [Bacteroides sp. 2_1_16]" 94.12 128 100.00 100.00 5.52e-88 GB EGN01295 "hypothetical protein HMPREF1018_00630 [Bacteroides sp. 2_1_56FAA]" 94.12 128 99.22 99.22 4.69e-87 GB EIK38783 "hypothetical protein HMPREF1055_02303 [Bacteroides fragilis CL07T00C01]" 94.12 128 100.00 100.00 5.52e-88 REF WP_005784512 "MULTISPECIES: hypothetical protein [Bacteroides]" 94.12 128 100.00 100.00 5.52e-88 REF WP_008658377 "MULTISPECIES: hypothetical protein [Bacteroides]" 94.12 128 99.22 99.22 4.69e-87 REF WP_032593332 "hypothetical protein [Bacteroides fragilis]" 94.12 128 99.22 99.22 3.77e-87 REF YP_097875 "conserved hypothetical protein [Bacteroides fragilis YCH46]" 94.12 128 100.00 100.00 5.52e-88 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BfR322 'Bacteroides fragilis' 817 Bacteria . Bacteroides fragilis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $BfR322 'recombinant technology' . Escherichia coli . pET21_NESG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC _Saveframe_category sample _Sample_type solution _Details '0.65 mM [U-100% 13C; U-100% 15N] BfR322, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BfR322 0.65 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' TRIS 10 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_NC5 _Saveframe_category sample _Sample_type solution _Details '0.86 mM [U-5% 13C; U-100% 15N] BfR322, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BfR322 0.86 mM '[U-5% 13C; U-100% 15N]' 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' TRIS 10 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_NC5aniso _Saveframe_category sample _Sample_type solution _Details '0.29 mM [U-5% 13C; U-100% 15N] BfR322, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BfR322 0.86 mM '[U-10% 13C; U-100% 15N]' 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' TRIS 10 mM 'natural abundance' phage 12.5 mg/ml 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '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 'refinemen,structure solution,geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'refinement,geometry optimization,structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis,refinement' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_PROSA _Saveframe_category software _Name PROSA _Version . loop_ _Vendor _Address _Electronic_address Guntert . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NC save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $NC save_ save_3D_simutaneous_13C-aromatic,13C-aliphatic,15N_edited_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _Sample_label $NC save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $NC save_ save_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $NC save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC5aniso save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC5 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 n/a 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 simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' stop_ loop_ _Sample_label $NC stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name BfR322 _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 HE H 2.145 0.020 1 2 1 1 MET CE C 16.787 0.400 1 3 2 2 LYS HA H 4.376 0.020 1 4 2 2 LYS HB2 H 1.851 0.020 2 5 2 2 LYS HB3 H 1.851 0.020 2 6 2 2 LYS HG2 H 1.460 0.020 2 7 2 2 LYS HG3 H 1.460 0.020 2 8 2 2 LYS HD2 H 1.733 0.020 2 9 2 2 LYS HD3 H 1.733 0.020 2 10 2 2 LYS HE2 H 3.046 0.020 2 11 2 2 LYS HE3 H 3.046 0.020 2 12 2 2 LYS C C 175.908 0.400 1 13 2 2 LYS CA C 56.581 0.400 1 14 2 2 LYS CB C 32.958 0.400 1 15 2 2 LYS CG C 24.675 0.400 1 16 2 2 LYS CD C 29.015 0.400 1 17 2 2 LYS CE C 42.145 0.400 1 18 3 3 LYS H H 8.613 0.020 1 19 3 3 LYS HA H 4.383 0.020 1 20 3 3 LYS HB2 H 1.922 0.020 2 21 3 3 LYS HB3 H 1.727 0.020 2 22 3 3 LYS HG2 H 1.633 0.020 2 23 3 3 LYS HG3 H 1.208 0.020 2 24 3 3 LYS HD2 H 1.935 0.020 2 25 3 3 LYS HD3 H 1.757 0.020 2 26 3 3 LYS HE2 H 2.973 0.020 2 27 3 3 LYS HE3 H 2.973 0.020 2 28 3 3 LYS C C 175.908 0.400 1 29 3 3 LYS CA C 56.290 0.400 1 30 3 3 LYS CB C 34.978 0.400 1 31 3 3 LYS CG C 26.388 0.400 1 32 3 3 LYS CD C 29.499 0.400 1 33 3 3 LYS CE C 42.421 0.400 1 34 3 3 LYS N N 123.165 0.400 1 35 4 4 GLU H H 8.653 0.020 1 36 4 4 GLU HA H 4.591 0.020 1 37 4 4 GLU HB2 H 2.042 0.020 2 38 4 4 GLU HB3 H 1.901 0.020 2 39 4 4 GLU HG2 H 2.276 0.020 2 40 4 4 GLU HG3 H 2.276 0.020 2 41 4 4 GLU C C 174.912 0.400 1 42 4 4 GLU CA C 54.675 0.400 1 43 4 4 GLU CB C 31.764 0.400 1 44 4 4 GLU CG C 35.678 0.400 1 45 4 4 GLU N N 121.186 0.400 1 46 5 5 LYS H H 8.443 0.020 1 47 5 5 LYS HA H 3.785 0.020 1 48 5 5 LYS HB2 H 1.528 0.020 2 49 5 5 LYS HB3 H 1.390 0.020 2 50 5 5 LYS HG2 H 0.769 0.020 2 51 5 5 LYS HG3 H 0.520 0.020 2 52 5 5 LYS HD2 H 1.564 0.020 2 53 5 5 LYS HD3 H 1.564 0.020 2 54 5 5 LYS HE2 H 2.876 0.020 2 55 5 5 LYS HE3 H 2.876 0.020 2 56 5 5 LYS C C 176.377 0.400 1 57 5 5 LYS CA C 56.229 0.400 1 58 5 5 LYS CB C 32.991 0.400 1 59 5 5 LYS CG C 24.260 0.400 1 60 5 5 LYS CD C 29.457 0.400 1 61 5 5 LYS CE C 41.895 0.400 1 62 5 5 LYS N N 124.266 0.400 1 63 6 6 ILE H H 9.075 0.020 1 64 6 6 ILE HA H 4.365 0.020 1 65 6 6 ILE HB H 1.575 0.020 1 66 6 6 ILE HG12 H 0.936 0.020 1 67 6 6 ILE HG13 H 1.296 0.020 1 68 6 6 ILE HG2 H 0.776 0.020 1 69 6 6 ILE HD1 H 0.806 0.020 1 70 6 6 ILE C C 173.154 0.400 1 71 6 6 ILE CA C 59.295 0.400 1 72 6 6 ILE CB C 40.381 0.400 1 73 6 6 ILE CG1 C 26.881 0.400 1 74 6 6 ILE CG2 C 17.220 0.400 1 75 6 6 ILE CD1 C 13.827 0.400 1 76 6 6 ILE N N 126.795 0.400 1 77 7 7 HIS H H 8.253 0.020 1 78 7 7 HIS HA H 5.507 0.020 1 79 7 7 HIS HB2 H 3.024 0.020 2 80 7 7 HIS HB3 H 2.820 0.020 2 81 7 7 HIS HD2 H 7.024 0.020 1 82 7 7 HIS C C 173.681 0.400 1 83 7 7 HIS CA C 54.463 0.400 1 84 7 7 HIS CB C 31.717 0.400 1 85 7 7 HIS CD2 C 120.052 0.400 1 86 7 7 HIS N N 122.645 0.400 1 87 8 8 LEU H H 8.853 0.020 1 88 8 8 LEU HA H 4.517 0.020 1 89 8 8 LEU HB2 H 1.461 0.020 1 90 8 8 LEU HB3 H 1.388 0.020 1 91 8 8 LEU HG H 0.896 0.020 1 92 8 8 LEU HD1 H 0.875 0.020 2 93 8 8 LEU HD2 H 0.875 0.020 2 94 8 8 LEU C C 174.736 0.400 1 95 8 8 LEU CA C 53.120 0.400 1 96 8 8 LEU CB C 45.723 0.400 1 97 8 8 LEU CG C 25.437 0.400 1 98 8 8 LEU CD1 C 23.350 0.400 1 99 8 8 LEU N N 127.233 0.400 1 100 9 9 GLU H H 7.881 0.020 1 101 9 9 GLU HA H 5.220 0.020 1 102 9 9 GLU HB2 H 1.697 0.020 2 103 9 9 GLU HB3 H 1.697 0.020 2 104 9 9 GLU HG2 H 1.910 0.020 2 105 9 9 GLU HG3 H 1.910 0.020 2 106 9 9 GLU C C 174.795 0.400 1 107 9 9 GLU CA C 54.675 0.400 1 108 9 9 GLU CB C 33.315 0.400 1 109 9 9 GLU CG C 36.830 0.400 1 110 9 9 GLU N N 119.621 0.400 1 111 10 10 TYR H H 9.280 0.020 1 112 10 10 TYR HA H 4.666 0.020 1 113 10 10 TYR HB2 H 2.832 0.020 2 114 10 10 TYR HB3 H 2.638 0.020 2 115 10 10 TYR HD1 H 6.934 0.020 1 116 10 10 TYR HD2 H 6.934 0.020 1 117 10 10 TYR HE1 H 6.718 0.020 1 118 10 10 TYR HE2 H 6.718 0.020 1 119 10 10 TYR C C 174.033 0.400 1 120 10 10 TYR CA C 56.681 0.400 1 121 10 10 TYR CB C 42.437 0.400 1 122 10 10 TYR CD1 C 133.211 0.400 1 123 10 10 TYR CE1 C 117.587 0.400 1 124 10 10 TYR N N 122.148 0.400 1 125 11 11 LEU H H 8.730 0.020 1 126 11 11 LEU HA H 5.153 0.020 1 127 11 11 LEU HB2 H 1.649 0.020 2 128 11 11 LEU HB3 H 1.470 0.020 2 129 11 11 LEU HG H 1.607 0.020 1 130 11 11 LEU HD1 H 0.861 0.020 2 131 11 11 LEU HD2 H 0.861 0.020 2 132 11 11 LEU C C 176.963 0.400 1 133 11 11 LEU CA C 54.014 0.400 1 134 11 11 LEU CB C 42.680 0.400 1 135 11 11 LEU CG C 27.312 0.400 1 136 11 11 LEU CD1 C 24.408 0.400 1 137 11 11 LEU N N 123.138 0.400 1 138 12 12 LEU H H 9.397 0.020 1 139 12 12 LEU HA H 4.740 0.020 1 140 12 12 LEU HB2 H 1.630 0.020 2 141 12 12 LEU HB3 H 1.551 0.020 2 142 12 12 LEU HD1 H 0.855 0.020 2 143 12 12 LEU HD2 H 0.855 0.020 2 144 12 12 LEU CA C 54.208 0.400 1 145 12 12 LEU CB C 44.800 0.400 1 146 12 12 LEU CG C 27.835 0.400 1 147 12 12 LEU CD1 C 24.273 0.400 1 148 12 12 LEU N N 125.227 0.400 1 149 13 13 ASN H H 8.445 0.020 1 150 13 13 ASN HA H 5.276 0.020 1 151 13 13 ASN HB2 H 2.787 0.020 2 152 13 13 ASN HB3 H 2.638 0.020 2 153 13 13 ASN HD21 H 7.705 0.020 2 154 13 13 ASN HD22 H 7.013 0.020 2 155 13 13 ASN C C 174.033 0.400 1 156 13 13 ASN CA C 52.646 0.400 1 157 13 13 ASN CB C 40.007 0.400 1 158 13 13 ASN N N 119.541 0.400 1 159 13 13 ASN ND2 N 111.814 0.400 1 160 14 14 ALA H H 8.238 0.020 1 161 14 14 ALA HA H 4.618 0.020 1 162 14 14 ALA HB H 1.105 0.020 1 163 14 14 ALA C C 177.080 0.400 1 164 14 14 ALA CA C 51.420 0.400 1 165 14 14 ALA CB C 20.352 0.400 1 166 14 14 ALA N N 121.641 0.400 1 167 15 15 THR H H 8.459 0.020 1 168 15 15 THR HA H 4.258 0.020 1 169 15 15 THR HB H 4.099 0.020 1 170 15 15 THR HG2 H 1.144 0.020 1 171 15 15 THR CA C 63.101 0.400 1 172 15 15 THR CB C 69.270 0.400 1 173 15 15 THR CG2 C 21.220 0.400 1 174 15 15 THR N N 112.877 0.400 1 175 18 18 ASN HA H 4.666 0.020 1 176 18 18 ASN HB2 H 2.754 0.020 1 177 18 18 ASN HB3 H 2.903 0.020 1 178 18 18 ASN C C 177.959 0.400 1 179 18 18 ASN CA C 56.666 0.400 1 180 18 18 ASN CB C 38.259 0.400 1 181 19 19 ILE H H 7.595 0.020 1 182 19 19 ILE HA H 3.838 0.020 1 183 19 19 ILE HB H 1.839 0.020 1 184 19 19 ILE HG12 H 1.517 0.020 2 185 19 19 ILE HG13 H 1.255 0.020 2 186 19 19 ILE HG2 H 0.984 0.020 1 187 19 19 ILE HD1 H 0.832 0.020 1 188 19 19 ILE C C 177.842 0.400 1 189 19 19 ILE CA C 63.552 0.400 1 190 19 19 ILE CB C 37.405 0.400 1 191 19 19 ILE CG1 C 28.870 0.400 1 192 19 19 ILE CG2 C 17.292 0.400 1 193 19 19 ILE CD1 C 12.352 0.400 1 194 19 19 ILE N N 121.118 0.400 1 195 20 20 LEU H H 7.235 0.020 1 196 20 20 LEU HA H 4.070 0.020 1 197 20 20 LEU HB2 H 1.495 0.020 1 198 20 20 LEU HB3 H 1.017 0.020 1 199 20 20 LEU HG H 1.615 0.020 1 200 20 20 LEU HD1 H 0.531 0.020 1 201 20 20 LEU HD2 H 0.496 0.020 1 202 20 20 LEU C C 177.256 0.400 1 203 20 20 LEU CA C 57.433 0.400 1 204 20 20 LEU CB C 41.245 0.400 1 205 20 20 LEU CG C 26.803 0.400 1 206 20 20 LEU CD1 C 26.560 0.400 1 207 20 20 LEU CD2 C 22.839 0.400 1 208 20 20 LEU N N 121.049 0.400 1 209 21 21 TRP H H 8.364 0.020 1 210 21 21 TRP HA H 4.831 0.020 1 211 21 21 TRP HB2 H 3.171 0.020 1 212 21 21 TRP HB3 H 3.330 0.020 1 213 21 21 TRP HD1 H 6.988 0.020 1 214 21 21 TRP HE1 H 11.706 0.020 1 215 21 21 TRP HZ2 H 7.313 0.020 1 216 21 21 TRP HH2 H 7.138 0.020 1 217 21 21 TRP C C 180.362 0.400 1 218 21 21 TRP CA C 58.687 0.400 1 219 21 21 TRP CB C 31.286 0.400 1 220 21 21 TRP CD1 C 125.733 0.400 1 221 21 21 TRP CZ2 C 114.247 0.400 1 222 21 21 TRP CZ3 C 120.659 0.400 1 223 21 21 TRP CH2 C 124.066 0.400 1 224 21 21 TRP N N 115.916 0.400 1 225 21 21 TRP NE1 N 130.378 0.400 1 226 22 22 SER H H 8.386 0.020 1 227 22 22 SER HA H 4.078 0.020 1 228 22 22 SER HB2 H 3.954 0.020 2 229 22 22 SER HB3 H 3.888 0.020 2 230 22 22 SER C C 176.260 0.400 1 231 22 22 SER CA C 62.348 0.400 1 232 22 22 SER CB C 62.348 0.400 1 233 22 22 SER N N 116.446 0.400 1 234 23 23 ALA H H 7.800 0.020 1 235 23 23 ALA HA H 4.041 0.020 1 236 23 23 ALA HB H 1.382 0.020 1 237 23 23 ALA C C 178.545 0.400 1 238 23 23 ALA CA C 55.016 0.400 1 239 23 23 ALA CB C 18.569 0.400 1 240 23 23 ALA N N 123.101 0.400 1 241 24 24 ILE H H 7.229 0.020 1 242 24 24 ILE HA H 4.848 0.020 1 243 24 24 ILE HB H 2.287 0.020 1 244 24 24 ILE HG12 H 1.045 0.020 2 245 24 24 ILE HG13 H 1.045 0.020 2 246 24 24 ILE HG2 H 0.900 0.020 1 247 24 24 ILE HD1 H 0.870 0.020 1 248 24 24 ILE C C 173.916 0.400 1 249 24 24 ILE CA C 61.746 0.400 1 250 24 24 ILE CB C 38.954 0.400 1 251 24 24 ILE CG1 C 25.476 0.400 1 252 24 24 ILE CG2 C 17.144 0.400 1 253 24 24 ILE CD1 C 13.716 0.400 1 254 24 24 ILE N N 105.641 0.400 1 255 25 25 SER H H 6.965 0.020 1 256 25 25 SER HA H 4.509 0.020 1 257 25 25 SER HB2 H 1.537 0.020 1 258 25 25 SER HB3 H 3.146 0.020 1 259 25 25 SER C C 174.267 0.400 1 260 25 25 SER CA C 57.985 0.400 1 261 25 25 SER CB C 66.166 0.400 1 262 25 25 SER N N 106.608 0.400 1 263 26 26 THR H H 7.134 0.020 1 264 26 26 THR HA H 4.769 0.020 1 265 26 26 THR HB H 4.343 0.020 1 266 26 26 THR HG2 H 1.128 0.020 1 267 26 26 THR CA C 57.483 0.400 1 268 26 26 THR CB C 70.664 0.400 1 269 26 26 THR CG2 C 22.011 0.400 1 270 26 26 THR N N 109.824 0.400 1 271 27 27 PRO HA H 3.888 0.020 1 272 27 27 PRO HB2 H 2.017 0.020 2 273 27 27 PRO HB3 H 2.017 0.020 2 274 27 27 PRO HG2 H 1.707 0.020 1 275 27 27 PRO HG3 H 2.267 0.020 1 276 27 27 PRO HD2 H 3.937 0.020 2 277 27 27 PRO HD3 H 3.789 0.020 2 278 27 27 PRO C C 177.022 0.400 1 279 27 27 PRO CA C 66.295 0.400 1 280 27 27 PRO CB C 31.939 0.400 1 281 27 27 PRO CG C 28.193 0.400 1 282 27 27 PRO CD C 50.369 0.400 1 283 28 28 THR H H 7.602 0.020 1 284 28 28 THR HA H 3.962 0.020 1 285 28 28 THR HB H 4.008 0.020 1 286 28 28 THR HG2 H 1.236 0.020 1 287 28 28 THR C C 176.904 0.400 1 288 28 28 THR CA C 65.057 0.400 1 289 28 28 THR CB C 68.453 0.400 1 290 28 28 THR CG2 C 22.066 0.400 1 291 28 28 THR N N 107.273 0.400 1 292 29 29 GLY H H 7.760 0.020 1 293 29 29 GLY HA2 H 4.153 0.020 1 294 29 29 GLY HA3 H 3.896 0.020 1 295 29 29 GLY C C 176.963 0.400 1 296 29 29 GLY CA C 47.057 0.400 1 297 29 29 GLY N N 110.972 0.400 1 298 30 30 LEU H H 8.562 0.020 1 299 30 30 LEU HA H 4.207 0.020 1 300 30 30 LEU HB2 H 1.115 0.020 1 301 30 30 LEU HB3 H 1.942 0.020 1 302 30 30 LEU HG H 1.295 0.020 1 303 30 30 LEU HD1 H 0.879 0.020 2 304 30 30 LEU HD2 H 0.773 0.020 2 305 30 30 LEU C C 180.362 0.400 1 306 30 30 LEU CA C 57.953 0.400 1 307 30 30 LEU CB C 43.595 0.400 1 308 30 30 LEU CG C 26.928 0.400 1 309 30 30 LEU CD1 C 17.655 0.400 1 310 30 30 LEU CD2 C 17.282 0.400 1 311 30 30 LEU N N 122.183 0.400 1 312 31 31 GLU H H 7.847 0.020 1 313 31 31 GLU HA H 4.517 0.020 1 314 31 31 GLU HB2 H 2.207 0.020 2 315 31 31 GLU HB3 H 2.012 0.020 2 316 31 31 GLU HG2 H 2.584 0.020 2 317 31 31 GLU HG3 H 2.017 0.020 2 318 31 31 GLU C C 176.787 0.400 1 319 31 31 GLU CA C 57.383 0.400 1 320 31 31 GLU CB C 29.500 0.400 1 321 31 31 GLU CG C 38.159 0.400 1 322 31 31 GLU N N 119.539 0.400 1 323 32 32 ASP H H 7.851 0.020 1 324 32 32 ASP HA H 4.931 0.020 1 325 32 32 ASP HB2 H 3.060 0.020 2 326 32 32 ASP HB3 H 3.060 0.020 2 327 32 32 ASP C C 176.377 0.400 1 328 32 32 ASP CA C 55.577 0.400 1 329 32 32 ASP CB C 41.835 0.400 1 330 32 32 ASP N N 116.786 0.400 1 331 33 33 TRP H H 7.439 0.020 1 332 33 33 TRP HA H 4.831 0.020 1 333 33 33 TRP HB2 H 3.044 0.020 2 334 33 33 TRP HB3 H 3.044 0.020 2 335 33 33 TRP HD1 H 7.616 0.020 1 336 33 33 TRP HE1 H 10.514 0.020 1 337 33 33 TRP HZ2 H 7.387 0.020 1 338 33 33 TRP HH2 H 7.779 0.020 1 339 33 33 TRP C C 172.509 0.400 1 340 33 33 TRP CA C 57.935 0.400 1 341 33 33 TRP CB C 29.648 0.400 1 342 33 33 TRP CD1 C 127.921 0.400 1 343 33 33 TRP CZ2 C 114.428 0.400 1 344 33 33 TRP CH2 C 122.585 0.400 1 345 33 33 TRP N N 112.352 0.400 1 346 33 33 TRP NE1 N 131.955 0.400 1 347 34 34 PHE H H 7.488 0.020 1 348 34 34 PHE HA H 3.689 0.020 1 349 34 34 PHE HB2 H 2.106 0.020 1 350 34 34 PHE HB3 H 0.719 0.020 1 351 34 34 PHE HD1 H 6.222 0.020 1 352 34 34 PHE HD2 H 6.222 0.020 1 353 34 34 PHE HE1 H 6.084 0.020 1 354 34 34 PHE HE2 H 6.084 0.020 1 355 34 34 PHE C C 174.619 0.400 1 356 34 34 PHE CA C 60.091 0.400 1 357 34 34 PHE CB C 41.420 0.400 1 358 34 34 PHE CD2 C 131.362 0.400 1 359 34 34 PHE CE2 C 130.209 0.400 1 360 34 34 PHE N N 125.044 0.400 1 361 35 35 ALA H H 7.327 0.020 1 362 35 35 ALA HA H 4.162 0.020 1 363 35 35 ALA HB H 0.572 0.020 1 364 35 35 ALA C C 174.326 0.400 1 365 35 35 ALA CA C 50.455 0.400 1 366 35 35 ALA CB C 21.617 0.400 1 367 35 35 ALA N N 116.462 0.400 1 368 36 36 ASP H H 7.251 0.020 1 369 36 36 ASP HA H 4.558 0.020 1 370 36 36 ASP HB2 H 2.638 0.020 2 371 36 36 ASP HB3 H 2.638 0.020 2 372 36 36 ASP C C 177.139 0.400 1 373 36 36 ASP CA C 56.480 0.400 1 374 36 36 ASP CB C 41.634 0.400 1 375 36 36 ASP N N 115.988 0.400 1 376 37 37 LYS H H 7.607 0.020 1 377 37 37 LYS HA H 4.691 0.020 1 378 37 37 LYS HB2 H 1.433 0.020 1 379 37 37 LYS HB3 H 1.524 0.020 1 380 37 37 LYS HG2 H 1.340 0.020 2 381 37 37 LYS HG3 H 1.153 0.020 2 382 37 37 LYS HD2 H 1.617 0.020 2 383 37 37 LYS HD3 H 1.617 0.020 2 384 37 37 LYS HE2 H 2.876 0.020 2 385 37 37 LYS HE3 H 2.810 0.020 2 386 37 37 LYS C C 174.091 0.400 1 387 37 37 LYS CA C 54.875 0.400 1 388 37 37 LYS CB C 35.634 0.400 1 389 37 37 LYS CG C 24.841 0.400 1 390 37 37 LYS CD C 28.594 0.400 1 391 37 37 LYS CE C 42.059 0.400 1 392 37 37 LYS N N 118.480 0.400 1 393 38 38 VAL H H 9.712 0.020 1 394 38 38 VAL HA H 4.633 0.020 1 395 38 38 VAL HB H 1.918 0.020 1 396 38 38 VAL HG1 H 0.786 0.020 1 397 38 38 VAL HG2 H 0.356 0.020 1 398 38 38 VAL C C 174.326 0.400 1 399 38 38 VAL CA C 60.994 0.400 1 400 38 38 VAL CB C 33.710 0.400 1 401 38 38 VAL CG1 C 21.978 0.400 1 402 38 38 VAL CG2 C 21.649 0.400 1 403 38 38 VAL N N 127.226 0.400 1 404 39 39 VAL H H 8.395 0.020 1 405 39 39 VAL HA H 4.326 0.020 1 406 39 39 VAL HB H 1.851 0.020 1 407 39 39 VAL HG1 H 0.766 0.020 1 408 39 39 VAL HG2 H 0.843 0.020 1 409 39 39 VAL C C 174.677 0.400 1 410 39 39 VAL CA C 60.342 0.400 1 411 39 39 VAL CB C 34.782 0.400 1 412 39 39 VAL CG1 C 19.891 0.400 1 413 39 39 VAL CG2 C 21.235 0.400 1 414 39 39 VAL N N 124.620 0.400 1 415 40 40 SER H H 8.818 0.020 1 416 40 40 SER HA H 5.196 0.020 1 417 40 40 SER HB2 H 3.628 0.020 2 418 40 40 SER HB3 H 3.628 0.020 2 419 40 40 SER C C 173.857 0.400 1 420 40 40 SER CA C 56.216 0.400 1 421 40 40 SER CB C 65.877 0.400 1 422 40 40 SER N N 119.023 0.400 1 423 41 41 ASP H H 8.320 0.020 1 424 41 41 ASP HA H 4.773 0.020 1 425 41 41 ASP HB2 H 2.878 0.020 2 426 41 41 ASP HB3 H 2.596 0.020 2 427 41 41 ASP C C 175.967 0.400 1 428 41 41 ASP CA C 53.170 0.400 1 429 41 41 ASP CB C 41.087 0.400 1 430 41 41 ASP N N 125.740 0.400 1 431 42 42 ASP H H 8.738 0.020 1 432 42 42 ASP HA H 4.139 0.020 1 433 42 42 ASP HB2 H 2.932 0.020 2 434 42 42 ASP HB3 H 2.932 0.020 2 435 42 42 ASP C C 175.381 0.400 1 436 42 42 ASP CA C 57.037 0.400 1 437 42 42 ASP CB C 39.554 0.400 1 438 42 42 ASP N N 116.995 0.400 1 439 43 43 LYS H H 8.456 0.020 1 440 43 43 LYS HA H 4.500 0.020 1 441 43 43 LYS HB2 H 2.038 0.020 2 442 43 43 LYS HB3 H 1.893 0.020 2 443 43 43 LYS HG2 H 1.463 0.020 2 444 43 43 LYS HG3 H 1.400 0.020 2 445 43 43 LYS HD2 H 1.662 0.020 2 446 43 43 LYS HD3 H 1.662 0.020 2 447 43 43 LYS HE2 H 2.980 0.020 2 448 43 43 LYS HE3 H 2.980 0.020 2 449 43 43 LYS C C 175.967 0.400 1 450 43 43 LYS CA C 57.433 0.400 1 451 43 43 LYS CB C 34.079 0.400 1 452 43 43 LYS CG C 24.685 0.400 1 453 43 43 LYS CD C 28.667 0.400 1 454 43 43 LYS CE C 42.207 0.400 1 455 43 43 LYS N N 119.563 0.400 1 456 44 44 THR H H 9.060 0.020 1 457 44 44 THR HA H 4.972 0.020 1 458 44 44 THR HB H 4.078 0.020 1 459 44 44 THR HG2 H 1.139 0.020 1 460 44 44 THR C C 173.271 0.400 1 461 44 44 THR CA C 61.696 0.400 1 462 44 44 THR CB C 71.025 0.400 1 463 44 44 THR CG2 C 22.235 0.400 1 464 44 44 THR N N 116.464 0.400 1 465 45 45 VAL H H 9.535 0.020 1 466 45 45 VAL HA H 4.542 0.020 1 467 45 45 VAL HB H 1.611 0.020 1 468 45 45 VAL HG1 H 0.720 0.020 1 469 45 45 VAL HG2 H 0.032 0.020 1 470 45 45 VAL C C 174.384 0.400 1 471 45 45 VAL CA C 60.643 0.400 1 472 45 45 VAL CB C 33.710 0.400 1 473 45 45 VAL CG1 C 21.394 0.400 1 474 45 45 VAL CG2 C 22.186 0.400 1 475 45 45 VAL N N 125.681 0.400 1 476 46 46 THR H H 9.126 0.020 1 477 46 46 THR HA H 4.542 0.020 1 478 46 46 THR HB H 3.840 0.020 1 479 46 46 THR HG2 H 0.974 0.020 1 480 46 46 THR C C 172.626 0.400 1 481 46 46 THR CA C 62.549 0.400 1 482 46 46 THR CB C 69.306 0.400 1 483 46 46 THR CG2 C 21.275 0.400 1 484 46 46 THR N N 122.682 0.400 1 485 47 47 PHE H H 8.928 0.020 1 486 47 47 PHE HA H 4.533 0.020 1 487 47 47 PHE HB2 H 2.787 0.020 1 488 47 47 PHE HB3 H 3.068 0.020 1 489 47 47 PHE HD1 H 7.214 0.020 1 490 47 47 PHE HD2 H 7.214 0.020 1 491 47 47 PHE HE1 H 6.640 0.020 1 492 47 47 PHE HE2 H 6.640 0.020 1 493 47 47 PHE C C 174.209 0.400 1 494 47 47 PHE CA C 56.932 0.400 1 495 47 47 PHE CB C 42.086 0.400 1 496 47 47 PHE CD1 C 131.862 0.400 1 497 47 47 PHE CE1 C 130.671 0.400 1 498 47 47 PHE CZ C 132.459 0.400 1 499 47 47 PHE N N 126.234 0.400 1 500 48 48 CYS H H 8.196 0.020 1 501 48 48 CYS CA C 56.530 0.400 1 502 48 48 CYS CB C 30.099 0.400 1 503 48 48 CYS N N 116.977 0.400 1 504 49 49 TRP HA H 4.335 0.020 1 505 49 49 TRP HB2 H 2.820 0.020 2 506 49 49 TRP HB3 H 2.820 0.020 2 507 49 49 TRP HD1 H 7.169 0.020 1 508 49 49 TRP HE1 H 9.722 0.020 1 509 49 49 TRP HZ2 H 6.548 0.020 1 510 49 49 TRP HH2 H 6.805 0.020 1 511 49 49 TRP C C 174.640 0.400 1 512 49 49 TRP CD1 C 126.412 0.400 1 513 49 49 TRP CZ2 C 113.482 0.400 1 514 49 49 TRP CH2 C 123.372 0.400 1 515 49 49 TRP NE1 N 129.423 0.400 1 516 50 50 GLY H H 7.723 0.020 1 517 50 50 GLY HA2 H 4.102 0.020 2 518 50 50 GLY HA3 H 3.896 0.020 2 519 50 50 GLY CA C 45.547 0.400 1 520 50 50 GLY N N 107.711 0.400 1 521 52 52 THR HA H 4.561 0.020 1 522 52 52 THR HB H 4.323 0.020 1 523 52 52 THR HG2 H 1.115 0.020 1 524 52 52 THR C C 174.677 0.400 1 525 52 52 THR CA C 62.133 0.400 1 526 52 52 THR CB C 70.381 0.400 1 527 52 52 THR CG2 C 21.824 0.400 1 528 53 53 GLU H H 7.844 0.020 1 529 53 53 GLU HA H 4.616 0.020 1 530 53 53 GLU HB2 H 2.290 0.020 2 531 53 53 GLU HB3 H 2.290 0.020 2 532 53 53 GLU HG2 H 2.236 0.020 2 533 53 53 GLU HG3 H 2.236 0.020 2 534 53 53 GLU C C 176.241 0.400 1 535 53 53 GLU CA C 56.831 0.400 1 536 53 53 GLU CB C 30.952 0.400 1 537 53 53 GLU CG C 35.952 0.400 1 538 53 53 GLU N N 122.687 0.400 1 539 54 54 GLN H H 8.623 0.020 1 540 54 54 GLN HA H 5.664 0.020 1 541 54 54 GLN HB2 H 1.990 0.020 2 542 54 54 GLN HB3 H 1.990 0.020 2 543 54 54 GLN HG2 H 2.254 0.020 2 544 54 54 GLN HG3 H 2.254 0.020 2 545 54 54 GLN C C 174.912 0.400 1 546 54 54 GLN CA C 54.596 0.400 1 547 54 54 GLN CB C 32.137 0.400 1 548 54 54 GLN CG C 33.450 0.400 1 549 54 54 GLN N N 124.017 0.400 1 550 55 55 ARG H H 9.360 0.020 1 551 55 55 ARG HA H 4.715 0.020 1 552 55 55 ARG HB2 H 1.942 0.020 2 553 55 55 ARG HB3 H 1.752 0.020 2 554 55 55 ARG HG2 H 1.732 0.020 2 555 55 55 ARG HG3 H 1.732 0.020 2 556 55 55 ARG HD2 H 3.193 0.020 2 557 55 55 ARG HD3 H 3.193 0.020 2 558 55 55 ARG C C 174.560 0.400 1 559 55 55 ARG CA C 56.781 0.400 1 560 55 55 ARG CB C 35.651 0.400 1 561 55 55 ARG CG C 27.751 0.400 1 562 55 55 ARG CD C 43.072 0.400 1 563 55 55 ARG N N 123.727 0.400 1 564 56 56 GLN H H 9.034 0.020 1 565 56 56 GLN HA H 5.760 0.020 1 566 56 56 GLN HB2 H 2.174 0.020 1 567 56 56 GLN HB3 H 1.944 0.020 1 568 56 56 GLN HG2 H 2.473 0.020 2 569 56 56 GLN HG3 H 2.473 0.020 2 570 56 56 GLN HE21 H 7.233 0.020 2 571 56 56 GLN HE22 H 6.806 0.020 2 572 56 56 GLN C C 175.615 0.400 1 573 56 56 GLN CA C 55.062 0.400 1 574 56 56 GLN CB C 32.630 0.400 1 575 56 56 GLN CG C 34.300 0.400 1 576 56 56 GLN N N 123.193 0.400 1 577 56 56 GLN NE2 N 111.299 0.400 1 578 57 57 ALA H H 9.985 0.020 1 579 57 57 ALA HA H 5.609 0.020 1 580 57 57 ALA HB H 1.335 0.020 1 581 57 57 ALA C C 175.791 0.400 1 582 57 57 ALA CA C 50.512 0.400 1 583 57 57 ALA CB C 23.848 0.400 1 584 57 57 ALA N N 125.748 0.400 1 585 58 58 GLY H H 9.353 0.020 1 586 58 58 GLY HA2 H 4.997 0.020 2 587 58 58 GLY HA3 H 3.830 0.020 2 588 58 58 GLY C C 174.033 0.400 1 589 58 58 GLY CA C 43.769 0.400 1 590 58 58 GLY N N 107.615 0.400 1 591 59 59 ILE H H 8.661 0.020 1 592 59 59 ILE HA H 4.012 0.020 1 593 59 59 ILE HB H 1.653 0.020 1 594 59 59 ILE HG12 H 1.517 0.020 2 595 59 59 ILE HG13 H 0.644 0.020 2 596 59 59 ILE HG2 H 0.575 0.020 1 597 59 59 ILE HD1 H 0.680 0.020 1 598 59 59 ILE C C 176.670 0.400 1 599 59 59 ILE CA C 62.348 0.400 1 600 59 59 ILE CB C 38.074 0.400 1 601 59 59 ILE CG1 C 28.499 0.400 1 602 59 59 ILE CG2 C 16.997 0.400 1 603 59 59 ILE CD1 C 12.862 0.400 1 604 59 59 ILE N N 123.175 0.400 1 605 60 60 VAL H H 8.942 0.020 1 606 60 60 VAL HA H 4.037 0.020 1 607 60 60 VAL HB H 1.719 0.020 1 608 60 60 VAL HG1 H 0.812 0.020 2 609 60 60 VAL HG2 H 0.812 0.020 2 610 60 60 VAL C C 176.201 0.400 1 611 60 60 VAL CA C 62.950 0.400 1 612 60 60 VAL CB C 32.944 0.400 1 613 60 60 VAL CG1 C 20.697 0.400 1 614 60 60 VAL N N 127.803 0.400 1 615 61 61 ALA H H 7.566 0.020 1 616 61 61 ALA HA H 4.509 0.020 1 617 61 61 ALA HB H 1.429 0.020 1 618 61 61 ALA C C 173.857 0.400 1 619 61 61 ALA CA C 52.217 0.400 1 620 61 61 ALA CB C 22.311 0.400 1 621 61 61 ALA N N 119.520 0.400 1 622 62 62 ILE H H 8.306 0.020 1 623 62 62 ILE HA H 4.394 0.020 1 624 62 62 ILE HB H 1.656 0.020 1 625 62 62 ILE HG12 H 0.988 0.020 2 626 62 62 ILE HG13 H 0.988 0.020 2 627 62 62 ILE HG2 H 0.872 0.020 1 628 62 62 ILE HD1 H 0.915 0.020 1 629 62 62 ILE C C 173.447 0.400 1 630 62 62 ILE CA C 60.215 0.400 1 631 62 62 ILE CB C 41.790 0.400 1 632 62 62 ILE CG1 C 28.572 0.400 1 633 62 62 ILE CG2 C 15.522 0.400 1 634 62 62 ILE CD1 C 14.564 0.400 1 635 62 62 ILE N N 118.538 0.400 1 636 63 63 ARG H H 8.218 0.020 1 637 63 63 ARG CA C 54.875 0.400 1 638 63 63 ARG CB C 32.155 0.400 1 639 63 63 ARG N N 126.777 0.400 1 640 64 64 ALA HA H 3.008 0.020 1 641 64 64 ALA HB H 0.880 0.020 1 642 64 64 ALA C C 176.436 0.400 1 643 64 64 ALA CA C 53.355 0.400 1 644 64 64 ALA CB C 17.846 0.400 1 645 65 65 TYR H H 3.166 0.020 1 646 65 65 TYR HA H 3.000 0.020 1 647 65 65 TYR HB2 H 2.941 0.020 2 648 65 65 TYR HB3 H 2.941 0.020 2 649 65 65 TYR HD1 H 6.589 0.020 1 650 65 65 TYR HD2 H 6.589 0.020 1 651 65 65 TYR HE1 H 6.758 0.020 1 652 65 65 TYR HE2 H 6.758 0.020 1 653 65 65 TYR C C 172.275 0.400 1 654 65 65 TYR CA C 58.858 0.400 1 655 65 65 TYR CB C 35.236 0.400 1 656 65 65 TYR CD2 C 132.046 0.400 1 657 65 65 TYR CE2 C 117.917 0.400 1 658 65 65 TYR N N 108.835 0.400 1 659 66 66 SER H H 7.397 0.020 1 660 66 66 SER HA H 5.162 0.020 1 661 66 66 SER HB2 H 3.421 0.020 1 662 66 66 SER HB3 H 3.523 0.020 1 663 66 66 SER C C 172.861 0.400 1 664 66 66 SER CA C 58.888 0.400 1 665 66 66 SER CB C 64.289 0.400 1 666 66 66 SER N N 110.302 0.400 1 667 67 67 PHE H H 8.393 0.020 1 668 67 67 PHE HA H 6.121 0.020 1 669 67 67 PHE HB2 H 3.205 0.020 1 670 67 67 PHE HB3 H 2.960 0.020 1 671 67 67 PHE HD1 H 6.963 0.020 1 672 67 67 PHE HD2 H 6.963 0.020 1 673 67 67 PHE HE1 H 7.003 0.020 1 674 67 67 PHE HE2 H 7.003 0.020 1 675 67 67 PHE HZ H 7.217 0.020 1 676 67 67 PHE C C 171.689 0.400 1 677 67 67 PHE CA C 57.018 0.400 1 678 67 67 PHE CB C 42.038 0.400 1 679 67 67 PHE CD2 C 131.871 0.400 1 680 67 67 PHE CE2 C 130.886 0.400 1 681 67 67 PHE CZ C 131.478 0.400 1 682 67 67 PHE N N 112.362 0.400 1 683 68 68 ILE H H 8.910 0.020 1 684 68 68 ILE HA H 4.674 0.020 1 685 68 68 ILE HB H 1.495 0.020 1 686 68 68 ILE HG12 H 0.061 0.020 1 687 68 68 ILE HG13 H 1.155 0.020 1 688 68 68 ILE HG2 H 1.059 0.020 1 689 68 68 ILE HD1 H 0.609 0.020 1 690 68 68 ILE C C 171.278 0.400 1 691 68 68 ILE CA C 60.442 0.400 1 692 68 68 ILE CB C 43.057 0.400 1 693 68 68 ILE CG1 C 27.909 0.400 1 694 68 68 ILE CG2 C 14.195 0.400 1 695 68 68 ILE CD1 C 15.488 0.400 1 696 68 68 ILE N N 119.015 0.400 1 697 69 69 ARG H H 8.650 0.020 1 698 69 69 ARG HA H 5.254 0.020 1 699 69 69 ARG HB2 H 1.702 0.020 2 700 69 69 ARG HB3 H 1.702 0.020 2 701 69 69 ARG HG2 H 1.429 0.020 2 702 69 69 ARG HG3 H 1.429 0.020 2 703 69 69 ARG HD2 H 3.188 0.020 2 704 69 69 ARG HD3 H 3.188 0.020 2 705 69 69 ARG C C 173.623 0.400 1 706 69 69 ARG CA C 54.460 0.400 1 707 69 69 ARG CB C 34.832 0.400 1 708 69 69 ARG CG C 26.690 0.400 1 709 69 69 ARG CD C 43.023 0.400 1 710 69 69 ARG N N 127.233 0.400 1 711 70 70 PHE H H 9.305 0.020 1 712 70 70 PHE HA H 5.469 0.020 1 713 70 70 PHE HB2 H 2.055 0.020 2 714 70 70 PHE HB3 H 2.055 0.020 2 715 70 70 PHE HD1 H 6.506 0.020 1 716 70 70 PHE HD2 H 6.506 0.020 1 717 70 70 PHE HE1 H 6.934 0.020 1 718 70 70 PHE HE2 H 6.934 0.020 1 719 70 70 PHE C C 174.792 0.400 1 720 70 70 PHE CA C 55.728 0.400 1 721 70 70 PHE CB C 44.293 0.400 1 722 70 70 PHE CD1 C 132.495 0.400 1 723 70 70 PHE CE1 C 130.116 0.400 1 724 70 70 PHE N N 125.172 0.400 1 725 71 71 HIS H H 9.032 0.020 1 726 71 71 HIS HA H 5.229 0.020 1 727 71 71 HIS HB2 H 3.168 0.020 2 728 71 71 HIS HB3 H 3.168 0.020 2 729 71 71 HIS HD2 H 7.061 0.020 1 730 71 71 HIS C C 174.970 0.400 1 731 71 71 HIS CA C 53.922 0.400 1 732 71 71 HIS CB C 31.403 0.400 1 733 71 71 HIS CD2 C 121.300 0.400 1 734 71 71 HIS N N 116.448 0.400 1 735 72 72 TRP H H 9.498 0.020 1 736 72 72 TRP HA H 5.171 0.020 1 737 72 72 TRP HB2 H 3.409 0.020 2 738 72 72 TRP HB3 H 3.168 0.020 2 739 72 72 TRP HD1 H 7.490 0.020 1 740 72 72 TRP HE1 H 10.224 0.020 1 741 72 72 TRP HZ2 H 6.923 0.020 1 742 72 72 TRP C C 178.135 0.400 1 743 72 72 TRP CA C 57.534 0.400 1 744 72 72 TRP CB C 31.438 0.400 1 745 72 72 TRP CD1 C 128.736 0.400 1 746 72 72 TRP CZ2 C 115.706 0.400 1 747 72 72 TRP CH2 C 125.860 0.400 1 748 72 72 TRP N N 130.357 0.400 1 749 72 72 TRP NE1 N 131.989 0.400 1 750 73 73 LEU H H 9.104 0.020 1 751 73 73 LEU HA H 4.856 0.020 1 752 73 73 LEU HB2 H 1.711 0.020 1 753 73 73 LEU HB3 H 1.866 0.020 1 754 73 73 LEU HG H 0.987 0.020 1 755 73 73 LEU C C 178.135 0.400 1 756 73 73 LEU CA C 57.534 0.400 1 757 73 73 LEU CB C 40.486 0.400 1 758 73 73 LEU CG C 25.650 0.400 1 759 73 73 LEU N N 122.097 0.400 1 760 74 74 ASP H H 8.606 0.020 1 761 74 74 ASP HA H 4.566 0.020 1 762 74 74 ASP HB2 H 2.957 0.020 2 763 74 74 ASP HB3 H 2.588 0.020 2 764 74 74 ASP C C 175.732 0.400 1 765 74 74 ASP CA C 53.070 0.400 1 766 74 74 ASP CB C 40.166 0.400 1 767 74 74 ASP N N 114.889 0.400 1 768 75 75 ASP H H 7.469 0.020 1 769 75 75 ASP HA H 4.566 0.020 1 770 75 75 ASP HB2 H 2.866 0.020 2 771 75 75 ASP HB3 H 2.704 0.020 2 772 75 75 ASP C C 177.315 0.400 1 773 75 75 ASP CA C 54.324 0.400 1 774 75 75 ASP CB C 41.388 0.400 1 775 75 75 ASP N N 121.268 0.400 1 776 76 76 GLU H H 8.816 0.020 1 777 76 76 GLU HA H 4.177 0.020 1 778 76 76 GLU HB2 H 2.075 0.020 2 779 76 76 GLU HB3 H 2.075 0.020 2 780 76 76 GLU HG2 H 2.343 0.020 2 781 76 76 GLU HG3 H 2.331 0.020 2 782 76 76 GLU C C 176.553 0.400 1 783 76 76 GLU CA C 58.035 0.400 1 784 76 76 GLU CB C 29.848 0.400 1 785 76 76 GLU CG C 36.173 0.400 1 786 76 76 GLU N N 124.749 0.400 1 787 77 77 ASN H H 8.679 0.020 1 788 77 77 ASN HA H 4.807 0.020 1 789 77 77 ASN HB2 H 2.845 0.020 2 790 77 77 ASN HB3 H 2.845 0.020 2 791 77 77 ASN HD21 H 7.943 0.020 2 792 77 77 ASN HD22 H 6.990 0.020 2 793 77 77 ASN C C 175.967 0.400 1 794 77 77 ASN CA C 52.117 0.400 1 795 77 77 ASN CB C 38.023 0.400 1 796 77 77 ASN N N 118.581 0.400 1 797 77 77 ASN ND2 N 113.376 0.400 1 798 78 78 GLU H H 8.842 0.020 1 799 78 78 GLU HA H 3.846 0.020 1 800 78 78 GLU HB2 H 2.004 0.020 2 801 78 78 GLU HB3 H 2.004 0.020 2 802 78 78 GLU HG2 H 2.325 0.020 2 803 78 78 GLU HG3 H 2.325 0.020 2 804 78 78 GLU C C 176.318 0.400 1 805 78 78 GLU CA C 58.772 0.400 1 806 78 78 GLU CB C 29.698 0.400 1 807 78 78 GLU CG C 35.878 0.400 1 808 78 78 GLU N N 125.260 0.400 1 809 79 79 ARG H H 8.254 0.020 1 810 79 79 ARG HA H 4.227 0.020 1 811 79 79 ARG HB2 H 1.951 0.020 2 812 79 79 ARG HB3 H 1.752 0.020 2 813 79 79 ARG C C 177.139 0.400 1 814 79 79 ARG CA C 56.029 0.400 1 815 79 79 ARG CB C 29.992 0.400 1 816 79 79 ARG CG C 27.416 0.400 1 817 79 79 ARG CD C 43.090 0.400 1 818 79 79 ARG N N 114.882 0.400 1 819 80 80 ASP H H 7.163 0.020 1 820 80 80 ASP HA H 3.750 0.020 1 821 80 80 ASP HB2 H 2.820 0.020 2 822 80 80 ASP HB3 H 2.401 0.020 2 823 80 80 ASP C C 175.439 0.400 1 824 80 80 ASP CA C 54.843 0.400 1 825 80 80 ASP CB C 39.998 0.400 1 826 80 80 ASP N N 121.058 0.400 1 827 81 81 TYR H H 7.046 0.020 1 828 81 81 TYR HA H 5.618 0.020 1 829 81 81 TYR HB2 H 3.217 0.020 2 830 81 81 TYR HB3 H 3.217 0.020 2 831 81 81 TYR HD1 H 6.972 0.020 1 832 81 81 TYR HD2 H 6.972 0.020 1 833 81 81 TYR HE1 H 6.769 0.020 1 834 81 81 TYR HE2 H 6.769 0.020 1 835 81 81 TYR C C 174.150 0.400 1 836 81 81 TYR CA C 57.076 0.400 1 837 81 81 TYR CB C 39.227 0.400 1 838 81 81 TYR CD1 C 133.785 0.400 1 839 81 81 TYR CE1 C 117.471 0.400 1 840 81 81 TYR N N 117.474 0.400 1 841 82 82 PHE H H 9.338 0.020 1 842 82 82 PHE HA H 5.906 0.020 1 843 82 82 PHE HB2 H 3.667 0.020 2 844 82 82 PHE HB3 H 3.506 0.020 2 845 82 82 PHE HD1 H 6.991 0.020 1 846 82 82 PHE HD2 H 6.991 0.020 1 847 82 82 PHE C C 174.033 0.400 1 848 82 82 PHE CA C 56.475 0.400 1 849 82 82 PHE CB C 41.333 0.400 1 850 82 82 PHE N N 113.890 0.400 1 851 83 83 GLU H H 9.671 0.020 1 852 83 83 GLU HA H 5.659 0.020 1 853 83 83 GLU HB2 H 2.207 0.020 2 854 83 83 GLU HB3 H 2.207 0.020 2 855 83 83 GLU C C 173.388 0.400 1 856 83 83 GLU CA C 54.374 0.400 1 857 83 83 GLU CB C 37.371 0.400 1 858 83 83 GLU N N 124.201 0.400 1 859 84 84 ILE H H 8.642 0.020 1 860 84 84 ILE HA H 4.682 0.020 1 861 84 84 ILE HB H 2.108 0.020 1 862 84 84 ILE HG12 H 1.368 0.020 1 863 84 84 ILE HG13 H 2.059 0.020 1 864 84 84 ILE HG2 H 1.086 0.020 1 865 84 84 ILE HD1 H 1.386 0.020 1 866 84 84 ILE C C 173.798 0.400 1 867 84 84 ILE CA C 61.245 0.400 1 868 84 84 ILE CB C 39.596 0.400 1 869 84 84 ILE CG1 C 27.245 0.400 1 870 84 84 ILE CG2 C 20.315 0.400 1 871 84 84 ILE CD1 C 14.216 0.400 1 872 84 84 ILE N N 124.708 0.400 1 873 85 85 LYS H H 9.058 0.020 1 874 85 85 LYS HA H 5.717 0.020 1 875 85 85 LYS HB2 H 2.108 0.020 2 876 85 85 LYS HB3 H 1.797 0.020 2 877 85 85 LYS C C 174.267 0.400 1 878 85 85 LYS CA C 53.922 0.400 1 879 85 85 LYS CB C 36.972 0.400 1 880 85 85 LYS CD C 24.694 0.400 1 881 85 85 LYS N N 128.842 0.400 1 882 86 86 MET H H 9.844 0.020 1 883 86 86 MET HA H 5.932 0.020 1 884 86 86 MET HB2 H 2.091 0.020 1 885 86 86 MET HB3 H 1.793 0.020 1 886 86 86 MET HE H 2.251 0.020 1 887 86 86 MET C C 174.970 0.400 1 888 86 86 MET CA C 53.571 0.400 1 889 86 86 MET CB C 38.372 0.400 1 890 86 86 MET CG C 30.065 0.400 1 891 86 86 MET CE C 17.460 0.400 1 892 86 86 MET N N 121.581 0.400 1 893 87 87 SER H H 8.870 0.020 1 894 87 87 SER HA H 4.881 0.020 1 895 87 87 SER HB2 H 3.979 0.020 2 896 87 87 SER HB3 H 3.821 0.020 2 897 87 87 SER C C 172.275 0.400 1 898 87 87 SER CA C 57.684 0.400 1 899 87 87 SER CB C 65.157 0.400 1 900 87 87 SER N N 115.365 0.400 1 901 88 88 TYR H H 8.953 0.020 1 902 88 88 TYR HA H 4.426 0.020 1 903 88 88 TYR HB2 H 2.729 0.020 2 904 88 88 TYR HB3 H 2.729 0.020 2 905 88 88 TYR HD1 H 6.126 0.020 1 906 88 88 TYR HD2 H 6.126 0.020 1 907 88 88 TYR HE1 H 6.478 0.020 1 908 88 88 TYR HE2 H 6.478 0.020 1 909 88 88 TYR C C 174.209 0.400 1 910 88 88 TYR CA C 56.731 0.400 1 911 88 88 TYR CB C 40.365 0.400 1 912 88 88 TYR CD1 C 132.455 0.400 1 913 88 88 TYR CE1 C 117.846 0.400 1 914 88 88 TYR N N 124.340 0.400 1 915 89 89 ASN H H 8.235 0.020 1 916 89 89 ASN HA H 4.566 0.020 1 917 89 89 ASN HB2 H 2.911 0.020 2 918 89 89 ASN HB3 H 2.337 0.020 2 919 89 89 ASN HD21 H 7.321 0.020 2 920 89 89 ASN HD22 H 6.724 0.020 2 921 89 89 ASN C C 173.916 0.400 1 922 89 89 ASN CA C 51.415 0.400 1 923 89 89 ASN CB C 38.239 0.400 1 924 89 89 ASN N N 127.271 0.400 1 925 89 89 ASN ND2 N 112.379 0.400 1 926 90 90 GLU H H 8.553 0.020 1 927 90 90 GLU HA H 3.590 0.020 1 928 90 90 GLU HB2 H 1.984 0.020 2 929 90 90 GLU HB3 H 1.984 0.020 2 930 90 90 GLU HG2 H 2.336 0.020 2 931 90 90 GLU HG3 H 2.336 0.020 2 932 90 90 GLU C C 177.783 0.400 1 933 90 90 GLU CA C 58.336 0.400 1 934 90 90 GLU CB C 29.447 0.400 1 935 90 90 GLU CG C 35.878 0.400 1 936 90 90 GLU N N 123.373 0.400 1 937 91 91 LEU H H 8.068 0.020 1 938 91 91 LEU HA H 4.169 0.020 1 939 91 91 LEU HB2 H 1.777 0.020 2 940 91 91 LEU HB3 H 1.553 0.020 2 941 91 91 LEU HG H 1.591 0.020 1 942 91 91 LEU HD1 H 1.004 0.020 1 943 91 91 LEU HD2 H 0.880 0.020 1 944 91 91 LEU C C 178.780 0.400 1 945 91 91 LEU CA C 56.982 0.400 1 946 91 91 LEU CB C 41.785 0.400 1 947 91 91 LEU CG C 26.936 0.400 1 948 91 91 LEU CD1 C 24.326 0.400 1 949 91 91 LEU CD2 C 23.663 0.400 1 950 91 91 LEU N N 117.251 0.400 1 951 92 92 THR H H 6.973 0.020 1 952 92 92 THR HA H 4.303 0.020 1 953 92 92 THR HB H 4.231 0.020 1 954 92 92 THR HG2 H 1.018 0.020 1 955 92 92 THR C C 176.260 0.400 1 956 92 92 THR CA C 61.052 0.400 1 957 92 92 THR CB C 69.678 0.400 1 958 92 92 THR CG2 C 21.750 0.400 1 959 92 92 THR N N 105.157 0.400 1 960 93 93 GLY H H 8.262 0.020 1 961 93 93 GLY HA2 H 4.095 0.020 2 962 93 93 GLY HA3 H 3.661 0.020 2 963 93 93 GLY C C 173.095 0.400 1 964 93 93 GLY CA C 45.303 0.400 1 965 93 93 GLY N N 111.346 0.400 1 966 94 94 ASP H H 7.383 0.020 1 967 94 94 ASP HA H 4.194 0.020 1 968 94 94 ASP HB2 H 2.638 0.020 2 969 94 94 ASP HB3 H 2.378 0.020 2 970 94 94 ASP C C 174.150 0.400 1 971 94 94 ASP CA C 53.371 0.400 1 972 94 94 ASP CB C 42.205 0.400 1 973 94 94 ASP N N 118.497 0.400 1 974 95 95 TYR H H 8.599 0.020 1 975 95 95 TYR HA H 5.113 0.020 1 976 95 95 TYR HB2 H 2.815 0.020 1 977 95 95 TYR HB3 H 2.621 0.020 1 978 95 95 TYR HD1 H 7.104 0.020 1 979 95 95 TYR HD2 H 7.104 0.020 1 980 95 95 TYR HE1 H 6.699 0.020 1 981 95 95 TYR HE2 H 6.699 0.020 1 982 95 95 TYR C C 175.029 0.400 1 983 95 95 TYR CA C 57.985 0.400 1 984 95 95 TYR CB C 40.782 0.400 1 985 95 95 TYR CD1 C 133.185 0.400 1 986 95 95 TYR CE1 C 117.690 0.400 1 987 95 95 TYR N N 115.393 0.400 1 988 96 96 VAL H H 9.015 0.020 1 989 96 96 VAL HA H 4.707 0.020 1 990 96 96 VAL HB H 2.017 0.020 1 991 96 96 VAL HG1 H 0.856 0.020 2 992 96 96 VAL HG2 H 0.856 0.020 2 993 96 96 VAL C C 175.439 0.400 1 994 96 96 VAL CA C 61.195 0.400 1 995 96 96 VAL CB C 33.309 0.400 1 996 96 96 VAL CG1 C 21.126 0.400 1 997 96 96 VAL N N 121.653 0.400 1 998 97 97 LEU H H 9.520 0.020 1 999 97 97 LEU HA H 5.523 0.020 1 1000 97 97 LEU HB2 H 2.000 0.020 1 1001 97 97 LEU HB3 H 1.264 0.020 1 1002 97 97 LEU HG H 1.535 0.020 1 1003 97 97 LEU HD1 H 0.855 0.020 1 1004 97 97 LEU HD2 H 0.724 0.020 1 1005 97 97 LEU C C 175.732 0.400 1 1006 97 97 LEU CA C 52.332 0.400 1 1007 97 97 LEU CB C 45.712 0.400 1 1008 97 97 LEU CG C 27.254 0.400 1 1009 97 97 LEU CD1 C 24.245 0.400 1 1010 97 97 LEU CD2 C 26.660 0.400 1 1011 97 97 LEU N N 131.415 0.400 1 1012 98 98 GLU H H 9.734 0.020 1 1013 98 98 GLU HA H 5.303 0.020 1 1014 98 98 GLU HB2 H 1.971 0.020 2 1015 98 98 GLU HB3 H 1.912 0.020 2 1016 98 98 GLU HG2 H 2.137 0.020 2 1017 98 98 GLU HG3 H 2.137 0.020 2 1018 98 98 GLU C C 175.381 0.400 1 1019 98 98 GLU CA C 54.374 0.400 1 1020 98 98 GLU CB C 33.760 0.400 1 1021 98 98 GLU CG C 37.350 0.400 1 1022 98 98 GLU N N 125.278 0.400 1 1023 99 99 ILE H H 9.148 0.020 1 1024 99 99 ILE HA H 5.138 0.020 1 1025 99 99 ILE HB H 1.438 0.020 1 1026 99 99 ILE HG12 H 1.169 0.020 2 1027 99 99 ILE HG13 H 1.071 0.020 2 1028 99 99 ILE HG2 H -0.455 0.020 1 1029 99 99 ILE HD1 H 0.645 0.020 1 1030 99 99 ILE C C 176.143 0.400 1 1031 99 99 ILE CA C 57.634 0.400 1 1032 99 99 ILE CB C 39.697 0.400 1 1033 99 99 ILE CG1 C 27.792 0.400 1 1034 99 99 ILE CG2 C 15.154 0.400 1 1035 99 99 ILE CD1 C 12.876 0.400 1 1036 99 99 ILE N N 127.155 0.400 1 1037 100 100 THR H H 8.501 0.020 1 1038 100 100 THR HA H 5.245 0.020 1 1039 100 100 THR HB H 3.964 0.020 1 1040 100 100 THR HG2 H 1.045 0.020 1 1041 100 100 THR C C 172.275 0.400 1 1042 100 100 THR CA C 61.295 0.400 1 1043 100 100 THR CB C 70.925 0.400 1 1044 100 100 THR CG2 C 21.235 0.400 1 1045 100 100 THR N N 122.083 0.400 1 1046 101 101 ASP H H 8.595 0.020 1 1047 101 101 ASP HA H 5.361 0.020 1 1048 101 101 ASP HB2 H 2.760 0.020 2 1049 101 101 ASP HB3 H 2.510 0.020 2 1050 101 101 ASP C C 173.564 0.400 1 1051 101 101 ASP CA C 52.368 0.400 1 1052 101 101 ASP CB C 44.752 0.400 1 1053 101 101 ASP N N 125.979 0.400 1 1054 102 102 PHE H H 10.504 0.020 1 1055 102 102 PHE HA H 5.477 0.020 1 1056 102 102 PHE HB2 H 2.894 0.020 2 1057 102 102 PHE HB3 H 2.629 0.020 2 1058 102 102 PHE HD1 H 7.381 0.020 1 1059 102 102 PHE HD2 H 7.381 0.020 1 1060 102 102 PHE C C 175.029 0.400 1 1061 102 102 PHE CA C 56.932 0.400 1 1062 102 102 PHE CB C 43.741 0.400 1 1063 102 102 PHE CD1 C 131.644 0.400 1 1064 102 102 PHE N N 119.081 0.400 1 1065 103 103 SER H H 8.985 0.020 1 1066 103 103 SER HA H 4.749 0.020 1 1067 103 103 SER HB2 H 3.901 0.020 2 1068 103 103 SER HB3 H 3.441 0.020 2 1069 103 103 SER C C 175.146 0.400 1 1070 103 103 SER CA C 57.067 0.400 1 1071 103 103 SER CB C 67.120 0.400 1 1072 103 103 SER N N 112.365 0.400 1 1073 104 104 GLU H H 9.521 0.020 1 1074 104 104 GLU HA H 4.616 0.020 1 1075 104 104 GLU HB2 H 2.307 0.020 2 1076 104 104 GLU HB3 H 2.307 0.020 2 1077 104 104 GLU HG2 H 2.422 0.020 2 1078 104 104 GLU HG3 H 2.336 0.020 2 1079 104 104 GLU C C 179.952 0.400 1 1080 104 104 GLU CA C 57.985 0.400 1 1081 104 104 GLU CB C 29.572 0.400 1 1082 104 104 GLU CG C 37.129 0.400 1 1083 104 104 GLU N N 126.723 0.400 1 1084 105 105 ALA H H 9.390 0.020 1 1085 105 105 ALA HA H 4.037 0.020 1 1086 105 105 ALA HB H 1.512 0.020 1 1087 105 105 ALA C C 179.952 0.400 1 1088 105 105 ALA CA C 56.164 0.400 1 1089 105 105 ALA CB C 18.448 0.400 1 1090 105 105 ALA N N 129.298 0.400 1 1091 106 106 ASP H H 8.848 0.020 1 1092 106 106 ASP HA H 4.525 0.020 1 1093 106 106 ASP HB2 H 2.762 0.020 2 1094 106 106 ASP HB3 H 2.762 0.020 2 1095 106 106 ASP C C 176.553 0.400 1 1096 106 106 ASP CA C 55.929 0.400 1 1097 106 106 ASP CB C 39.929 0.400 1 1098 106 106 ASP N N 114.724 0.400 1 1099 107 107 GLU H H 7.427 0.020 1 1100 107 107 GLU HA H 4.699 0.020 1 1101 107 107 GLU HB2 H 2.356 0.020 2 1102 107 107 GLU HB3 H 1.769 0.020 2 1103 107 107 GLU HG2 H 2.237 0.020 2 1104 107 107 GLU HG3 H 2.237 0.020 2 1105 107 107 GLU C C 176.436 0.400 1 1106 107 107 GLU CA C 55.577 0.400 1 1107 107 107 GLU CB C 31.202 0.400 1 1108 107 107 GLU CG C 36.107 0.400 1 1109 107 107 GLU N N 116.960 0.400 1 1110 108 108 ALA H H 7.325 0.020 1 1111 108 108 ALA HA H 4.070 0.020 1 1112 108 108 ALA HB H 1.416 0.020 1 1113 108 108 ALA C C 179.366 0.400 1 1114 108 108 ALA CA C 55.878 0.400 1 1115 108 108 ALA CB C 18.625 0.400 1 1116 108 108 ALA N N 123.736 0.400 1 1117 109 109 ASP H H 8.603 0.020 1 1118 109 109 ASP HA H 4.417 0.020 1 1119 109 109 ASP HB2 H 2.671 0.020 2 1120 109 109 ASP HB3 H 2.671 0.020 2 1121 109 109 ASP C C 178.956 0.400 1 1122 109 109 ASP CA C 57.784 0.400 1 1123 109 109 ASP CB C 39.578 0.400 1 1124 109 109 ASP N N 117.973 0.400 1 1125 110 110 ASP H H 7.987 0.020 1 1126 110 110 ASP HA H 4.326 0.020 1 1127 110 110 ASP HB2 H 2.704 0.020 2 1128 110 110 ASP HB3 H 2.563 0.020 2 1129 110 110 ASP C C 178.721 0.400 1 1130 110 110 ASP CA C 57.132 0.400 1 1131 110 110 ASP CB C 40.030 0.400 1 1132 110 110 ASP N N 121.058 0.400 1 1133 111 111 LEU H H 7.859 0.020 1 1134 111 111 LEU HA H 4.252 0.020 1 1135 111 111 LEU HB2 H 1.661 0.020 1 1136 111 111 LEU HB3 H 1.984 0.020 1 1137 111 111 LEU HG H 1.013 0.020 1 1138 111 111 LEU HD1 H 1.018 0.020 2 1139 111 111 LEU HD2 H 1.018 0.020 2 1140 111 111 LEU C C 178.663 0.400 1 1141 111 111 LEU CA C 57.534 0.400 1 1142 111 111 LEU CB C 41.735 0.400 1 1143 111 111 LEU CG C 26.165 0.400 1 1144 111 111 LEU CD1 C 27.761 0.400 1 1145 111 111 LEU N N 123.156 0.400 1 1146 112 112 LYS H H 8.339 0.020 1 1147 112 112 LYS HA H 4.086 0.020 1 1148 112 112 LYS HB2 H 2.083 0.020 2 1149 112 112 LYS HB3 H 2.025 0.020 2 1150 112 112 LYS HG2 H 1.745 0.020 2 1151 112 112 LYS HG3 H 1.436 0.020 2 1152 112 112 LYS HD2 H 1.915 0.020 2 1153 112 112 LYS HD3 H 1.753 0.020 2 1154 112 112 LYS HE2 H 2.976 0.020 2 1155 112 112 LYS HE3 H 2.976 0.020 2 1156 112 112 LYS C C 177.725 0.400 1 1157 112 112 LYS CA C 60.543 0.400 1 1158 112 112 LYS CB C 32.256 0.400 1 1159 112 112 LYS CG C 25.724 0.400 1 1160 112 112 LYS CD C 29.256 0.400 1 1161 112 112 LYS CE C 42.212 0.400 1 1162 112 112 LYS N N 119.047 0.400 1 1163 113 113 GLU H H 7.895 0.020 1 1164 113 113 GLU HA H 4.078 0.020 1 1165 113 113 GLU HB2 H 2.133 0.020 2 1166 113 113 GLU HB3 H 2.133 0.020 2 1167 113 113 GLU HG2 H 2.472 0.020 2 1168 113 113 GLU HG3 H 2.472 0.020 2 1169 113 113 GLU C C 179.456 0.400 1 1170 113 113 GLU CA C 59.540 0.400 1 1171 113 113 GLU CB C 29.347 0.400 1 1172 113 113 GLU CG C 36.320 0.400 1 1173 113 113 GLU N N 117.433 0.400 1 1174 114 114 LEU H H 7.811 0.020 1 1175 114 114 LEU HA H 4.053 0.020 1 1176 114 114 LEU HB2 H 1.827 0.020 2 1177 114 114 LEU HB3 H 1.437 0.020 2 1178 114 114 LEU HG H 1.124 0.020 1 1179 114 114 LEU HD1 H 0.354 0.020 1 1180 114 114 LEU HD2 H 0.487 0.020 1 1181 114 114 LEU C C 179.717 0.400 1 1182 114 114 LEU CA C 58.236 0.400 1 1183 114 114 LEU CB C 40.982 0.400 1 1184 114 114 LEU CG C 26.213 0.400 1 1185 114 114 LEU CD1 C 24.762 0.400 1 1186 114 114 LEU CD2 C 22.786 0.400 1 1187 114 114 LEU N N 122.630 0.400 1 1188 115 115 TRP H H 8.501 0.020 1 1189 115 115 TRP HA H 4.798 0.020 1 1190 115 115 TRP HB2 H 3.490 0.020 2 1191 115 115 TRP HB3 H 3.242 0.020 2 1192 115 115 TRP HD1 H 6.875 0.020 1 1193 115 115 TRP HE1 H 9.800 0.020 1 1194 115 115 TRP HZ2 H 7.195 0.020 1 1195 115 115 TRP C C 179.307 0.400 1 1196 115 115 TRP CA C 61.646 0.400 1 1197 115 115 TRP CB C 29.497 0.400 1 1198 115 115 TRP CD1 C 128.534 0.400 1 1199 115 115 TRP CZ2 C 114.294 0.400 1 1200 115 115 TRP N N 121.158 0.400 1 1201 115 115 TRP NE1 N 129.578 0.400 1 1202 116 116 ASP H H 9.258 0.020 1 1203 116 116 ASP HA H 4.492 0.020 1 1204 116 116 ASP HB2 H 3.076 0.020 2 1205 116 116 ASP HB3 H 2.778 0.020 2 1206 116 116 ASP C C 180.128 0.400 1 1207 116 116 ASP CA C 57.985 0.400 1 1208 116 116 ASP CB C 40.531 0.400 1 1209 116 116 ASP N N 118.557 0.400 1 1210 117 117 SER H H 8.174 0.020 1 1211 117 117 SER HA H 4.351 0.020 1 1212 117 117 SER HB2 H 4.119 0.020 2 1213 117 117 SER HB3 H 4.119 0.020 2 1214 117 117 SER C C 177.490 0.400 1 1215 117 117 SER CA C 61.395 0.400 1 1216 117 117 SER CB C 62.699 0.400 1 1217 117 117 SER N N 116.645 0.400 1 1218 118 118 GLN H H 8.520 0.020 1 1219 118 118 GLN HA H 4.484 0.020 1 1220 118 118 GLN HB2 H 2.737 0.020 2 1221 118 118 GLN HB3 H 2.431 0.020 2 1222 118 118 GLN HG2 H 2.137 0.020 2 1223 118 118 GLN HG3 H 2.137 0.020 2 1224 118 118 GLN HE21 H 6.132 0.020 2 1225 118 118 GLN HE22 H 4.928 0.020 2 1226 118 118 GLN C C 179.307 0.400 1 1227 118 118 GLN CA C 59.289 0.400 1 1228 118 118 GLN CB C 28.394 0.400 1 1229 118 118 GLN CG C 33.704 0.400 1 1230 118 118 GLN N N 124.510 0.400 1 1231 118 118 GLN NE2 N 107.197 0.400 1 1232 119 119 VAL H H 9.558 0.020 1 1233 119 119 VAL HA H 3.492 0.020 1 1234 119 119 VAL HB H 1.644 0.020 1 1235 119 119 VAL HG1 H 0.672 0.020 2 1236 119 119 VAL HG2 H 0.230 0.020 2 1237 119 119 VAL C C 178.077 0.400 1 1238 119 119 VAL CA C 66.699 0.400 1 1239 119 119 VAL CB C 30.851 0.400 1 1240 119 119 VAL CG1 C 23.338 0.400 1 1241 119 119 VAL CG2 C 20.683 0.400 1 1242 119 119 VAL N N 121.614 0.400 1 1243 120 120 SER H H 8.130 0.020 1 1244 120 120 SER HA H 4.095 0.020 1 1245 120 120 SER HB2 H 4.095 0.020 2 1246 120 120 SER HB3 H 4.095 0.020 2 1247 120 120 SER C C 177.373 0.400 1 1248 120 120 SER CA C 62.549 0.400 1 1249 120 120 SER CB C 67.615 0.400 1 1250 120 120 SER N N 115.559 0.400 1 1251 121 121 LYS H H 7.419 0.020 1 1252 121 121 LYS HA H 4.199 0.020 1 1253 121 121 LYS HB2 H 2.560 0.020 2 1254 121 121 LYS HB3 H 2.323 0.020 2 1255 121 121 LYS C C 179.366 0.400 1 1256 121 121 LYS CA C 59.905 0.400 1 1257 121 121 LYS CB C 32.564 0.400 1 1258 121 121 LYS N N 121.080 0.400 1 1259 122 122 LEU H H 8.152 0.020 1 1260 122 122 LEU HA H 3.714 0.020 1 1261 122 122 LEU HB2 H 1.726 0.020 2 1262 122 122 LEU HB3 H 0.619 0.020 2 1263 122 122 LEU HG H 1.438 0.020 1 1264 122 122 LEU HD1 H -0.227 0.020 1 1265 122 122 LEU HD2 H -0.316 0.020 1 1266 122 122 LEU C C 178.487 0.400 1 1267 122 122 LEU CA C 57.583 0.400 1 1268 122 122 LEU CB C 39.984 0.400 1 1269 122 122 LEU CG C 25.992 0.400 1 1270 122 122 LEU CD1 C 25.598 0.400 1 1271 122 122 LEU CD2 C 21.415 0.400 1 1272 122 122 LEU N N 125.251 0.400 1 1273 123 123 ARG H H 8.592 0.020 1 1274 123 123 ARG HA H 4.805 0.020 1 1275 123 123 ARG HB2 H 1.878 0.020 2 1276 123 123 ARG HB3 H 1.878 0.020 2 1277 123 123 ARG C C 178.838 0.400 1 1278 123 123 ARG CA C 60.026 0.400 1 1279 123 123 ARG CB C 30.132 0.400 1 1280 123 123 ARG CG C 28.373 0.400 1 1281 123 123 ARG CD C 41.618 0.400 1 1282 123 123 ARG N N 117.150 0.400 1 1283 124 124 ARG H H 7.331 0.020 1 1284 124 124 ARG HA H 4.215 0.020 1 1285 124 124 ARG HB2 H 2.057 0.020 2 1286 124 124 ARG HB3 H 2.057 0.020 2 1287 124 124 ARG HG2 H 1.841 0.020 2 1288 124 124 ARG HG3 H 1.696 0.020 2 1289 124 124 ARG HD2 H 3.280 0.020 2 1290 124 124 ARG HD3 H 3.280 0.020 2 1291 124 124 ARG C C 178.604 0.400 1 1292 124 124 ARG CA C 58.430 0.400 1 1293 124 124 ARG CB C 29.952 0.400 1 1294 124 124 ARG CG C 27.416 0.400 1 1295 124 124 ARG CD C 43.384 0.400 1 1296 124 124 ARG N N 117.003 0.400 1 1297 125 125 THR H H 8.097 0.020 1 1298 125 125 THR HA H 4.150 0.020 1 1299 125 125 THR HB H 4.314 0.020 1 1300 125 125 THR HG2 H 1.395 0.020 1 1301 125 125 THR C C 176.213 0.400 1 1302 125 125 THR CA C 65.507 0.400 1 1303 125 125 THR CB C 69.319 0.400 1 1304 125 125 THR CG2 C 21.712 0.400 1 1305 125 125 THR N N 116.162 0.400 1 1306 126 126 CYS H H 8.064 0.020 1 1307 126 126 CYS HA H 4.815 0.020 1 1308 126 126 CYS HB2 H 2.845 0.020 2 1309 126 126 CYS HB3 H 2.845 0.020 2 1310 126 126 CYS C C 175.850 0.400 1 1311 126 126 CYS CA C 61.044 0.400 1 1312 126 126 CYS CB C 27.430 0.400 1 1313 126 126 CYS N N 115.989 0.400 1 1314 127 127 GLY H H 9.514 0.020 1 1315 127 127 GLY HA2 H 4.037 0.020 2 1316 127 127 GLY HA3 H 3.807 0.020 2 1317 127 127 GLY C C 174.033 0.400 1 1318 127 127 GLY CA C 45.595 0.400 1 1319 127 127 GLY N N 111.287 0.400 1 1320 128 128 PHE H H 7.948 0.020 1 1321 128 128 PHE HA H 4.633 0.020 1 1322 128 128 PHE HB2 H 3.101 0.020 2 1323 128 128 PHE HB3 H 3.101 0.020 2 1324 128 128 PHE HD1 H 7.224 0.020 1 1325 128 128 PHE HD2 H 7.224 0.020 1 1326 128 128 PHE C C 175.850 0.400 1 1327 128 128 PHE CA C 57.985 0.400 1 1328 128 128 PHE CB C 39.578 0.400 1 1329 128 128 PHE CD1 C 131.892 0.400 1 1330 128 128 PHE N N 120.050 0.400 1 1331 129 129 LEU H H 8.244 0.020 1 1332 129 129 LEU HA H 4.277 0.020 1 1333 129 129 LEU HB2 H 1.545 0.020 2 1334 129 129 LEU HB3 H 1.479 0.020 2 1335 129 129 LEU HD1 H 0.898 0.020 2 1336 129 129 LEU HD2 H 0.850 0.020 2 1337 129 129 LEU C C 177.139 0.400 1 1338 129 129 LEU CA C 55.277 0.400 1 1339 129 129 LEU CB C 42.688 0.400 1 1340 129 129 LEU CG C 26.754 0.400 1 1341 129 129 LEU CD1 C 25.061 0.400 1 1342 129 129 LEU CD2 C 23.369 0.400 1 1343 129 129 LEU N N 123.003 0.400 1 1344 130 130 GLU H H 8.254 0.020 1 1345 130 130 GLU HA H 4.142 0.020 1 1346 130 130 GLU HB2 H 1.889 0.020 2 1347 130 130 GLU HB3 H 1.889 0.020 2 1348 130 130 GLU HG2 H 2.160 0.020 2 1349 130 130 GLU HG3 H 2.160 0.020 2 1350 130 130 GLU CA C 56.881 0.400 1 1351 130 130 GLU CB C 30.350 0.400 1 1352 130 130 GLU CG C 36.314 0.400 1 1353 130 130 GLU N N 120.407 0.400 1 stop_ save_