data_27062 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N NMR Assignments of a Bacterial Immunoglobulin- like Domain (group 2) of a Protein from a Bacterium Paenarthrobacter aurescens TC1 ; _BMRB_accession_number 27062 _BMRB_flat_file_name bmr27062.str _Entry_type original _Submission_date 2017-04-02 _Accession_date 2017-04-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Resonanve assignment of Arig2' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Verma Deepshikha . . 2 Pawar Asmita . . 3 Sharma Yogendra . . 4 Chary Kandala VR . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 522 "13C chemical shifts" 349 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-01 update BMRB 'update entry citation' 2017-06-29 original author 'original release' stop_ _Original_release_date 2017-04-03 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; (1)H, (13)C and (15)N NMR assignments of a bacterial immunoglobulin-like domain (group 2) of a protein of a bacterium Paenarthrobacter aurescens TC1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28593559 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pawar Asmita D. . 2 Verma Deepshikha . . 3 Raman Rajeev . . 4 Sharma Yogendra . . 5 Chary Kandala . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 11 _Journal_issue 2 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 203 _Page_last 206 _Year 2017 _Details . loop_ _Keyword 'Paenarthrobacter aurescens' Paig 'TC1, Triple resonance assignments' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Arig2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Arig2 $Arig2 stop_ _System_molecular_weight 13692.36 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Arig2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Arig2 _Molecular_mass 13692.36 _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; TAMHSDVKGMLNLTVTDGPG LLTGLRIKPDQTTVSLGGTT QLIAEGTFSDNSIGNRNEPA IWESRNPGIATVDGLGMVTG MNPGVATISATEGTIQATAA ITVTDPGTPNPTVVPNGCVV DPATLRVHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 THR 2 ALA 3 MET 4 HIS 5 SER 6 ASP 7 VAL 8 LYS 9 GLY 10 MET 11 LEU 12 ASN 13 LEU 14 THR 15 VAL 16 THR 17 ASP 18 GLY 19 PRO 20 GLY 21 LEU 22 LEU 23 THR 24 GLY 25 LEU 26 ARG 27 ILE 28 LYS 29 PRO 30 ASP 31 GLN 32 THR 33 THR 34 VAL 35 SER 36 LEU 37 GLY 38 GLY 39 THR 40 THR 41 GLN 42 LEU 43 ILE 44 ALA 45 GLU 46 GLY 47 THR 48 PHE 49 SER 50 ASP 51 ASN 52 SER 53 ILE 54 GLY 55 ASN 56 ARG 57 ASN 58 GLU 59 PRO 60 ALA 61 ILE 62 TRP 63 GLU 64 SER 65 ARG 66 ASN 67 PRO 68 GLY 69 ILE 70 ALA 71 THR 72 VAL 73 ASP 74 GLY 75 LEU 76 GLY 77 MET 78 VAL 79 THR 80 GLY 81 MET 82 ASN 83 PRO 84 GLY 85 VAL 86 ALA 87 THR 88 ILE 89 SER 90 ALA 91 THR 92 GLU 93 GLY 94 THR 95 ILE 96 GLN 97 ALA 98 THR 99 ALA 100 ALA 101 ILE 102 THR 103 VAL 104 THR 105 ASP 106 PRO 107 GLY 108 THR 109 PRO 110 ASN 111 PRO 112 THR 113 VAL 114 VAL 115 PRO 116 ASN 117 GLY 118 CYS 119 VAL 120 VAL 121 ASP 122 PRO 123 ALA 124 THR 125 LEU 126 ARG 127 VAL 128 HIS 129 HIS 130 HIS 131 HIS 132 HIS 133 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 $Arig2 'Paenarthrobacter aurescens' 43663 Bacteria . Paenarthrobacter aurescens AAUR_RS18065 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $Arig2 'recombinant technology' . Escherichia coli BL21 DE3 pET21b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Arig2 0.8 mM '[U-100% 15N]' HEPES 50 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'Calcium chloride' 8 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Arig2 0.8 mM '[U-100% 13C; U-100% 15N]' HEPES 50 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'Calcium chloride' 8 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Arig2 0.8 mM '[U-100% 13C; U-100% 15N]' HEPES 50 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'Calcium chloride' 8 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address BRUKER . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_HNHB_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.062 . M pH 7.2 0.1 pH pressure 1 . atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY' '3D HNHA' '3D HNHB' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Arig2 _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 3 3 MET H H 8.224 0.02 1 2 3 3 MET HA H 4.574 0.02 1 3 3 3 MET CA C 62.261 0.3 1 4 3 3 MET CB C 32.644 0.3 1 5 3 3 MET N N 122.77 0.3 1 6 4 4 HIS H H 8.198 0.02 1 7 4 4 HIS HA H 4.325 0.02 1 8 4 4 HIS CA C 55.162 0.3 1 9 4 4 HIS N N 125.304 0.3 1 10 5 5 SER H H 8.078 0.02 1 11 5 5 SER HA H 4.213 0.02 1 12 5 5 SER HB2 H 3.524 0.02 1 13 5 5 SER HB3 H 3.524 0.02 1 14 5 5 SER CA C 57.342 0.3 1 15 5 5 SER CB C 64.129 0.3 1 16 5 5 SER N N 116.24 0.3 1 17 6 6 ASP H H 8.474 0.02 1 18 6 6 ASP HA H 4.721 0.02 1 19 6 6 ASP HB2 H 2.646 0.02 1 20 6 6 ASP HB3 H 2.646 0.02 1 21 6 6 ASP CA C 54.222 0.3 1 22 6 6 ASP CB C 41.113 0.3 1 23 6 6 ASP N N 122.78 0.3 1 24 8 8 LYS H H 8.279 0.02 1 25 8 8 LYS HA H 4.193 0.02 1 26 8 8 LYS HB2 H 1.811 0.02 1 27 8 8 LYS HB3 H 1.811 0.02 1 28 8 8 LYS HG2 H 1.435 0.02 1 29 8 8 LYS HG3 H 1.435 0.02 1 30 8 8 LYS HE2 H 2.94 0.02 1 31 8 8 LYS HE3 H 2.94 0.02 1 32 8 8 LYS HZ H 7.083 0.02 1 33 8 8 LYS C C 177.236 0.3 1 34 8 8 LYS CA C 56.675 0.3 1 35 8 8 LYS CB C 32.63 0.3 1 36 8 8 LYS CG C 24.403 0.3 1 37 8 8 LYS CE C 41.77 0.3 1 38 8 8 LYS N N 124 0.3 1 39 9 9 GLY H H 8.26 0.02 1 40 9 9 GLY HA2 H 3.863 0.02 1 41 9 9 GLY HA3 H 3.863 0.02 1 42 9 9 GLY CA C 45.372 0.3 1 43 9 9 GLY N N 109.218 0.3 1 44 10 10 MET H H 8.081 0.02 1 45 10 10 MET HA H 4.395 0.02 1 46 10 10 MET HB2 H 2.022 0.02 1 47 10 10 MET HB3 H 2.022 0.02 1 48 10 10 MET HG2 H 2.506 0.02 1 49 10 10 MET HG3 H 2.506 0.02 1 50 10 10 MET C C 176.233 0.3 1 51 10 10 MET CA C 55.531 0.3 1 52 10 10 MET CB C 32.751 0.3 1 53 10 10 MET N N 119.51 0.3 1 54 11 11 LEU H H 8.146 0.02 1 55 11 11 LEU HA H 4.279 0.02 1 56 11 11 LEU HB2 H 1.502 0.02 1 57 11 11 LEU HB3 H 1.502 0.02 1 58 11 11 LEU HD1 H 0.868 0.02 1 59 11 11 LEU HD2 H 0.868 0.02 1 60 11 11 LEU CA C 55.216 0.3 1 61 11 11 LEU CB C 42.327 0.3 1 62 11 11 LEU CD1 C 25.111 0.3 1 63 11 11 LEU CD2 C 25.111 0.3 1 64 11 11 LEU N N 122.452 0.3 1 65 12 12 ASN H H 8.338 0.02 1 66 12 12 ASN HA H 4.626 0.02 1 67 12 12 ASN HB2 H 2.771 0.02 1 68 12 12 ASN HB3 H 2.771 0.02 1 69 12 12 ASN CA C 53.065 0.3 1 70 12 12 ASN CB C 38.563 0.3 1 71 12 12 ASN N N 119.194 0.3 1 72 13 13 LEU H H 8.124 0.02 1 73 13 13 LEU HA H 4.328 0.02 1 74 13 13 LEU HB2 H 1.568 0.02 1 75 13 13 LEU HB3 H 1.568 0.02 1 76 13 13 LEU HG H 1.182 0.02 1 77 13 13 LEU HD1 H 0.858 0.02 1 78 13 13 LEU HD2 H 0.858 0.02 1 79 13 13 LEU CA C 55.159 0.3 1 80 13 13 LEU CB C 42.408 0.3 1 81 13 13 LEU CG C 26.777 0.3 1 82 13 13 LEU CD2 C 24.983 0.3 1 83 13 13 LEU N N 122.355 0.3 1 84 14 14 THR H H 8.136 0.02 1 85 14 14 THR HA H 4.262 0.02 1 86 14 14 THR HB H 4.128 0.02 1 87 14 14 THR HG2 H 1.158 0.02 1 88 14 14 THR CA C 61.986 0.3 1 89 14 14 THR CB C 69.833 0.3 1 90 14 14 THR CG2 C 21.211 0.3 1 91 14 14 THR N N 115.372 0.3 1 92 15 15 VAL H H 8.114 0.02 1 93 15 15 VAL HA H 4.147 0.02 1 94 15 15 VAL HB H 2.043 0.02 1 95 15 15 VAL HG1 H 0.862 0.02 1 96 15 15 VAL HG2 H 0.862 0.02 1 97 15 15 VAL C C 176.147 0.3 1 98 15 15 VAL CA C 62.138 0.3 1 99 15 15 VAL CB C 32.632 0.3 1 100 15 15 VAL CG1 C 20.955 0.3 1 101 15 15 VAL CG2 C 20.955 0.3 1 102 15 15 VAL N N 122.627 0.3 1 103 16 16 THR H H 8.174 0.02 1 104 16 16 THR HA H 4.312 0.02 1 105 16 16 THR HB H 4.187 0.02 1 106 16 16 THR HG2 H 1.12 0.02 1 107 16 16 THR C C 173.968 0.3 1 108 16 16 THR CA C 61.483 0.3 1 109 16 16 THR CB C 69.812 0.3 1 110 16 16 THR CG2 C 21.083 0.3 1 111 16 16 THR N N 117.385 0.3 1 112 17 17 ASP H H 8.22 0.02 1 113 17 17 ASP HA H 4.593 0.02 1 114 17 17 ASP HB2 H 2.6 0.02 1 115 17 17 ASP HB3 H 2.6 0.02 1 116 17 17 ASP CA C 54.137 0.3 1 117 17 17 ASP CB C 41.378 0.3 1 118 17 17 ASP N N 122.672 0.3 1 119 18 18 GLY H H 8.019 0.02 1 120 18 18 GLY HA2 H 3.947 0.02 1 121 18 18 GLY HA3 H 3.947 0.02 1 122 18 18 GLY CA C 44.638 0.3 1 123 18 18 GLY N N 108.959 0.3 1 124 20 20 GLY H H 8.008 0.02 1 125 20 20 GLY HA2 H 3.783 0.02 2 126 20 20 GLY HA3 H 4.676 0.02 2 127 20 20 GLY C C 173.165 0.3 1 128 20 20 GLY CA C 45.005 0.3 1 129 20 20 GLY N N 106.871 0.3 1 130 21 21 LEU H H 8.224 0.02 1 131 21 21 LEU HA H 4.444 0.02 1 132 21 21 LEU HB2 H 1.551 0.02 1 133 21 21 LEU HB3 H 1.551 0.02 1 134 21 21 LEU HG H 1.165 0.02 1 135 21 21 LEU HD1 H 0.845 0.02 1 136 21 21 LEU HD2 H 0.845 0.02 1 137 21 21 LEU CA C 54.275 0.3 1 138 21 21 LEU CB C 43.152 0.3 1 139 21 21 LEU N N 122.103 0.3 1 140 22 22 LEU H H 8.41 0.02 1 141 22 22 LEU HA H 4.446 0.02 1 142 22 22 LEU HB2 H 1.554 0.02 1 143 22 22 LEU HB3 H 1.554 0.02 1 144 22 22 LEU HG H 1.166 0.02 1 145 22 22 LEU HD1 H 0.845 0.02 1 146 22 22 LEU HD2 H 0.845 0.02 1 147 22 22 LEU CA C 55.817 0.3 1 148 22 22 LEU CB C 42.849 0.3 1 149 22 22 LEU CD1 C 23.637 0.3 1 150 22 22 LEU CD2 C 23.637 0.3 1 151 22 22 LEU N N 125.256 0.3 1 152 23 23 THR H H 9.282 0.02 1 153 23 23 THR HA H 4.358 0.02 1 154 23 23 THR HB H 4.152 0.02 1 155 23 23 THR HG2 H 0.98 0.02 1 156 23 23 THR C C 175.115 0.3 1 157 23 23 THR CA C 61.33 0.3 1 158 23 23 THR CB C 69.643 0.3 1 159 23 23 THR CG2 C 21.211 0.3 1 160 23 23 THR N N 116.282 0.3 1 161 24 24 GLY H H 7.544 0.02 1 162 24 24 GLY HA2 H 4.13 0.02 1 163 24 24 GLY HA3 H 4.13 0.02 1 164 24 24 GLY CA C 45.432 0.3 1 165 24 24 GLY N N 109.688 0.3 1 166 25 25 LEU H H 8.333 0.02 1 167 25 25 LEU HA H 4.444 0.02 1 168 25 25 LEU HB2 H 1.537 0.02 1 169 25 25 LEU HB3 H 1.537 0.02 1 170 25 25 LEU HG H 1.149 0.02 1 171 25 25 LEU HD1 H 0.845 0.02 1 172 25 25 LEU HD2 H 0.845 0.02 1 173 25 25 LEU CA C 54.085 0.3 1 174 25 25 LEU CG C 27.93 0.3 1 175 25 25 LEU CD1 C 24.342 0.3 1 176 25 25 LEU CD2 C 24.342 0.3 1 177 25 25 LEU N N 121.719 0.3 1 178 26 26 ARG H H 8.419 0.02 1 179 26 26 ARG HA H 4.411 0.02 1 180 26 26 ARG HB2 H 1.367 0.02 2 181 26 26 ARG HB3 H 1.697 0.02 2 182 26 26 ARG HG2 H 1.105 0.02 1 183 26 26 ARG HG3 H 1.105 0.02 1 184 26 26 ARG HD2 H 2.857 0.02 1 185 26 26 ARG HD3 H 2.857 0.02 1 186 26 26 ARG HE H 7.237 0.02 1 187 26 26 ARG CA C 54.679 0.3 1 188 26 26 ARG CB C 33.557 0.3 1 189 26 26 ARG CG C 26.829 0.3 1 190 26 26 ARG CD C 42.025 0.3 1 191 26 26 ARG N N 121.418 0.3 1 192 27 27 ILE H H 8.863 0.02 1 193 27 27 ILE HA H 4.924 0.02 1 194 27 27 ILE HB H 1.739 0.02 1 195 27 27 ILE HG12 H 1.199 0.02 1 196 27 27 ILE HG13 H 1.199 0.02 1 197 27 27 ILE HG2 H 0.664 0.02 1 198 27 27 ILE HD1 H 0.541 0.02 1 199 27 27 ILE C C 174.828 0.3 1 200 27 27 ILE CA C 59.864 0.3 1 201 27 27 ILE CB C 38.53 0.3 1 202 27 27 ILE CG1 C 23.892 0.3 1 203 27 27 ILE CG2 C 18.657 0.3 1 204 27 27 ILE CD1 C 17.635 0.3 1 205 27 27 ILE N N 123.365 0.3 1 206 28 28 LYS H H 9.38 0.02 1 207 28 28 LYS HA H 4.743 0.02 1 208 28 28 LYS HB2 H 2.802 0.02 1 209 28 28 LYS HB3 H 2.802 0.02 1 210 28 28 LYS HG2 H 0.775 0.02 1 211 28 28 LYS HG3 H 0.775 0.02 1 212 28 28 LYS HD2 H 1.585 0.02 1 213 28 28 LYS HD3 H 1.585 0.02 1 214 28 28 LYS HE2 H 3.072 0.02 1 215 28 28 LYS HE3 H 3.072 0.02 1 216 28 28 LYS HZ H 6.99 0.02 1 217 28 28 LYS CA C 51.417 0.3 1 218 28 28 LYS CB C 38.617 0.3 1 219 28 28 LYS CG C 23.104 0.3 1 220 28 28 LYS CD C 27.085 0.3 1 221 28 28 LYS CE C 41.004 0.3 1 222 28 28 LYS N N 123.591 0.3 1 223 30 30 ASP H H 9.412 0.02 1 224 30 30 ASP HA H 4.772 0.02 1 225 30 30 ASP HB2 H 1.681 0.02 1 226 30 30 ASP HB3 H 1.681 0.02 1 227 30 30 ASP CA C 51.891 0.3 1 228 30 30 ASP CB C 34.987 0.3 1 229 30 30 ASP N N 125.754 0.3 1 230 31 31 GLN H H 8.827 0.02 1 231 31 31 GLN HA H 4.337 0.02 1 232 31 31 GLN HB2 H 3.213 0.02 2 233 31 31 GLN HB3 H 2.551 0.02 2 234 31 31 GLN HG2 H 2.787 0.02 1 235 31 31 GLN HG3 H 2.787 0.02 1 236 31 31 GLN HE21 H 7.548 0.02 1 237 31 31 GLN HE22 H 7.015 0.02 1 238 31 31 GLN CA C 58.882 0.3 1 239 31 31 GLN CB C 37.596 0.3 1 240 31 31 GLN N N 121.137 0.3 1 241 32 32 THR H H 8.94 0.02 1 242 32 32 THR HA H 4.292 0.02 1 243 32 32 THR HB H 4.626 0.02 1 244 32 32 THR HG2 H 0.858 0.02 1 245 32 32 THR CA C 60.746 0.3 1 246 32 32 THR CB C 68.368 0.3 1 247 32 32 THR CG2 C 18.274 0.3 1 248 32 32 THR N N 114.562 0.3 1 249 33 33 THR H H 8.025 0.02 1 250 33 33 THR HA H 5.634 0.02 1 251 33 33 THR HB H 3.93 0.02 1 252 33 33 THR HG2 H 1.023 0.02 1 253 33 33 THR C C 173.079 0.3 1 254 33 33 THR CA C 59.83 0.3 1 255 33 33 THR CB C 71.483 0.3 1 256 33 33 THR CG2 C 21.466 0.3 1 257 33 33 THR N N 117.207 0.3 1 258 34 34 VAL H H 9.049 0.02 1 259 34 34 VAL HA H 4.378 0.02 1 260 34 34 VAL HB H 1.811 0.02 1 261 34 34 VAL HG1 H 0.812 0.02 1 262 34 34 VAL HG2 H 0.812 0.02 1 263 34 34 VAL CA C 59.378 0.3 1 264 34 34 VAL CB C 35.542 0.3 1 265 34 34 VAL CG1 C 20.955 0.3 1 266 34 34 VAL CG2 C 20.955 0.3 1 267 34 34 VAL N N 122.316 0.3 1 268 35 35 SER H H 8.187 0.02 1 269 35 35 SER HA H 4.725 0.02 1 270 35 35 SER HB2 H 3.739 0.02 1 271 35 35 SER HB3 H 3.739 0.02 1 272 35 35 SER C C 175.516 0.3 1 273 35 35 SER CA C 57.816 0.3 1 274 35 35 SER CB C 64.438 0.3 1 275 35 35 SER N N 119.518 0.3 1 276 36 36 LEU H H 8.062 0.02 1 277 36 36 LEU HA H 4.742 0.02 1 278 36 36 LEU HB2 H 1.415 0.02 1 279 36 36 LEU HB3 H 1.415 0.02 1 280 36 36 LEU HG H 1.604 0.02 1 281 36 36 LEU HD1 H 0.754 0.02 1 282 36 36 LEU HD2 H 0.754 0.02 1 283 36 36 LEU CA C 57.365 0.3 1 284 36 36 LEU CB C 42.01 0.3 1 285 36 36 LEU CD1 C 24.786 0.3 1 286 36 36 LEU CD2 C 24.786 0.3 1 287 36 36 LEU N N 123.392 0.3 1 288 37 37 GLY H H 8.797 0.02 1 289 37 37 GLY HA2 H 4.16 0.02 2 290 37 37 GLY HA3 H 3.731 0.02 2 291 37 37 GLY CA C 45.289 0.3 1 292 37 37 GLY N N 117.517 0.3 1 293 38 38 GLY H H 8.561 0.02 1 294 38 38 GLY HA2 H 4.325 0.02 2 295 38 38 GLY HA3 H 3.599 0.02 2 296 38 38 GLY CA C 43.472 0.3 1 297 38 38 GLY N N 110.484 0.3 1 298 39 39 THR H H 7.732 0.02 1 299 39 39 THR HA H 5.892 0.02 1 300 39 39 THR HB H 4.064 0.02 1 301 39 39 THR HG2 H 1.052 0.02 1 302 39 39 THR C C 175.468 0.3 1 303 39 39 THR CA C 58.473 0.3 1 304 39 39 THR CB C 73.267 0.3 1 305 39 39 THR CG2 C 21.594 0.3 1 306 39 39 THR N N 105.72 0.3 1 307 40 40 THR H H 8.478 0.02 1 308 40 40 THR HA H 4.411 0.02 1 309 40 40 THR HB H 5.006 0.02 1 310 40 40 THR HG2 H 0.754 0.02 1 311 40 40 THR C C 170.27 0.3 1 312 40 40 THR CA C 61.284 0.3 1 313 40 40 THR CB C 69.996 0.3 1 314 40 40 THR CG2 C 19.346 0.3 1 315 40 40 THR N N 115.117 0.3 1 316 41 41 GLN H H 8.301 0.02 1 317 41 41 GLN HA H 4.358 0.02 1 318 41 41 GLN HB2 H 1.971 0.02 1 319 41 41 GLN HB3 H 1.971 0.02 1 320 41 41 GLN HG2 H 2.14 0.02 1 321 41 41 GLN HG3 H 2.14 0.02 1 322 41 41 GLN C C 174.971 0.3 1 323 41 41 GLN CA C 54.767 0.3 1 324 41 41 GLN CB C 30.355 0.3 1 325 41 41 GLN CG C 36.407 0.3 1 326 41 41 GLN N N 127.62 0.3 1 327 42 42 LEU H H 8.241 0.02 1 328 42 42 LEU HA H 4.721 0.02 1 329 42 42 LEU HB2 H 1.214 0.02 1 330 42 42 LEU HB3 H 1.214 0.02 1 331 42 42 LEU HG H 1.634 0.02 1 332 42 42 LEU HD1 H 0.727 0.02 1 333 42 42 LEU HD2 H 0.727 0.02 1 334 42 42 LEU CA C 53.733 0.3 1 335 42 42 LEU CB C 42.323 0.3 1 336 42 42 LEU CG C 27.212 0.3 1 337 42 42 LEU CD1 C 25.042 0.3 1 338 42 42 LEU CD2 C 25.042 0.3 1 339 42 42 LEU N N 128.727 0.3 1 340 43 43 ILE H H 8.453 0.02 1 341 43 43 ILE HA H 4.758 0.02 1 342 43 43 ILE HB H 2.01 0.02 1 343 43 43 ILE HG12 H 1.266 0.02 2 344 43 43 ILE HG13 H 1.465 0.02 2 345 43 43 ILE HG2 H 0.804 0.02 1 346 43 43 ILE HD1 H 0.721 0.02 1 347 43 43 ILE CA C 58.957 0.3 1 348 43 43 ILE CB C 39.978 0.3 1 349 43 43 ILE CG1 C 27.37 0.3 1 350 43 43 ILE CG2 C 20.445 0.3 1 351 43 43 ILE CD1 C 16.614 0.3 1 352 43 43 ILE N N 120.568 0.3 1 353 44 44 ALA H H 9.25 0.02 1 354 44 44 ALA HA H 4.737 0.02 1 355 44 44 ALA HB H 0.778 0.02 1 356 44 44 ALA C C 173.997 0.3 1 357 44 44 ALA CA C 49.618 0.3 1 358 44 44 ALA CB C 17.734 0.3 1 359 44 44 ALA N N 129.274 0.3 1 360 45 45 GLU H H 9.144 0.02 1 361 45 45 GLU HA H 4.638 0.02 1 362 45 45 GLU HB2 H 1.863 0.02 1 363 45 45 GLU HB3 H 1.863 0.02 1 364 45 45 GLU HG2 H 2.178 0.02 1 365 45 45 GLU HG3 H 2.178 0.02 1 366 45 45 GLU C C 175.545 0.3 1 367 45 45 GLU CA C 55.49 0.3 1 368 45 45 GLU CB C 32.274 0.3 1 369 45 45 GLU CG C 36.407 0.3 1 370 45 45 GLU N N 126.061 0.3 1 371 46 46 GLY H H 9.537 0.02 1 372 46 46 GLY HA2 H 4.886 0.02 2 373 46 46 GLY HA3 H 4.473 0.02 2 374 46 46 GLY CA C 44.505 0.3 1 375 46 46 GLY N N 118.12 0.3 1 376 47 47 THR H H 8.102 0.02 1 377 47 47 THR HA H 4.857 0.02 1 378 47 47 THR HB H 4.23 0.02 1 379 47 47 THR HG2 H 1.154 0.02 1 380 47 47 THR CA C 61.257 0.3 1 381 47 47 THR CB C 70.575 0.3 1 382 47 47 THR CG2 C 23.382 0.3 1 383 47 47 THR N N 117.505 0.3 1 384 48 48 PHE H H 8.664 0.02 1 385 48 48 PHE HA H 5.282 0.02 1 386 48 48 PHE HB2 H 3.005 0.02 1 387 48 48 PHE HB3 H 3.005 0.02 1 388 48 48 PHE HD1 H 6.951 0.02 1 389 48 48 PHE HD2 H 6.951 0.02 1 390 48 48 PHE HE1 H 6.886 0.02 1 391 48 48 PHE HE2 H 6.886 0.02 1 392 48 48 PHE CA C 57.076 0.3 1 393 48 48 PHE CB C 41.831 0.3 1 394 48 48 PHE N N 123.768 0.3 1 395 49 49 SER H H 9.061 0.02 1 396 49 49 SER HA H 4.143 0.02 1 397 49 49 SER HB2 H 3.891 0.02 1 398 49 49 SER HB3 H 2.988 0.02 1 399 49 49 SER CA C 61.277 0.3 1 400 49 49 SER CB C 62.962 0.3 1 401 49 49 SER N N 116.652 0.3 1 402 50 50 ASP H H 7.839 0.02 1 403 50 50 ASP HA H 4.593 0.02 1 404 50 50 ASP HB2 H 3.018 0.02 1 405 50 50 ASP HB3 H 3.018 0.02 1 406 50 50 ASP C C 176.52 0.3 1 407 50 50 ASP CA C 53.154 0.3 1 408 50 50 ASP CB C 39.766 0.3 1 409 50 50 ASP N N 120.042 0.3 1 410 51 51 ASN H H 8.532 0.02 1 411 51 51 ASN HA H 4.292 0.02 1 412 51 51 ASN HB2 H 3.039 0.02 1 413 51 51 ASN HB3 H 3.039 0.02 1 414 51 51 ASN C C 174.26 0.3 1 415 51 51 ASN CA C 55.365 0.3 1 416 51 51 ASN CB C 37.088 0.3 1 417 51 51 ASN N N 112.88 0.3 1 418 52 52 SER H H 8.118 0.02 1 419 52 52 SER HA H 4.411 0.02 1 420 52 52 SER HB2 H 3.977 0.02 1 421 52 52 SER HB3 H 3.977 0.02 1 422 52 52 SER C C 172.42 0.3 1 423 52 52 SER CA C 58.905 0.3 1 424 52 52 SER CB C 64.401 0.3 1 425 52 52 SER N N 116.362 0.3 1 426 53 53 ILE H H 8.021 0.02 1 427 53 53 ILE HA H 5.618 0.02 1 428 53 53 ILE HB H 1.675 0.02 1 429 53 53 ILE HG12 H 1.365 0.02 1 430 53 53 ILE HG13 H 1.365 0.02 1 431 53 53 ILE HD1 H 0.783 0.02 1 432 53 53 ILE CA C 58.882 0.3 1 433 53 53 ILE CB C 41.839 0.3 1 434 53 53 ILE CG1 C 26.777 0.3 1 435 53 53 ILE CD1 C 17.68 0.3 1 436 53 53 ILE N N 115.206 0.3 1 437 54 54 GLY H H 8.775 0.02 1 438 54 54 GLY HA2 H 4.523 0.02 1 439 54 54 GLY HA3 H 4.523 0.02 1 440 54 54 GLY C C 171.789 0.3 1 441 54 54 GLY CA C 44.887 0.3 1 442 54 54 GLY N N 109.968 0.3 1 443 55 55 ASN H H 8.884 0.02 1 444 55 55 ASN CA C 54.552 0.3 1 445 55 55 ASN CB C 39.962 0.3 1 446 55 55 ASN N N 121.476 0.3 1 447 56 56 ARG H H 7.355 0.02 1 448 56 56 ARG HA H 5.32 0.02 1 449 56 56 ARG HB2 H 2.079 0.02 1 450 56 56 ARG HB3 H 2.079 0.02 1 451 56 56 ARG HG2 H 1.579 0.02 1 452 56 56 ARG HG3 H 1.579 0.02 1 453 56 56 ARG HD2 H 3.026 0.02 1 454 56 56 ARG HD3 H 3.026 0.02 1 455 56 56 ARG C C 174.713 0.3 1 456 56 56 ARG CA C 54.915 0.3 1 457 56 56 ARG CB C 31.033 0.3 1 458 56 56 ARG CG C 27.033 0.3 1 459 56 56 ARG CD C 41.767 0.3 1 460 56 56 ARG N N 118.344 0.3 1 461 57 57 ASN H H 8.137 0.02 1 462 57 57 ASN HA H 4.641 0.02 1 463 57 57 ASN HB2 H 2.024 0.02 1 464 57 57 ASN HB3 H 2.024 0.02 1 465 57 57 ASN CA C 54.915 0.3 1 466 57 57 ASN CB C 42.288 0.3 1 467 57 57 ASN N N 115.754 0.3 1 468 60 60 ALA H H 7.706 0.02 1 469 60 60 ALA HA H 3.932 0.02 1 470 60 60 ALA HB H 0.605 0.02 1 471 60 60 ALA C C 175.23 0.3 1 472 60 60 ALA CA C 52.522 0.3 1 473 60 60 ALA CB C 17.708 0.3 1 474 60 60 ALA N N 119.848 0.3 1 475 61 61 ILE H H 8.543 0.02 1 476 61 61 ILE HA H 4.295 0.02 1 477 61 61 ILE HB H 1.702 0.02 1 478 61 61 ILE HG12 H 1.23 0.02 1 479 61 61 ILE HG13 H 1.23 0.02 1 480 61 61 ILE HG2 H 0.624 0.02 1 481 61 61 ILE HD1 H 0.809 0.02 1 482 61 61 ILE CA C 59.505 0.3 1 483 61 61 ILE CB C 38.524 0.3 1 484 61 61 ILE CG1 C 27.289 0.3 1 485 61 61 ILE CG2 C 17.808 0.3 1 486 61 61 ILE CD1 C 17.424 0.3 1 487 61 61 ILE N N 118.329 0.3 1 488 62 62 TRP H H 9.149 0.02 1 489 62 62 TRP HA H 4.341 0.02 1 490 62 62 TRP HB2 H 3.138 0.02 1 491 62 62 TRP HB3 H 3.138 0.02 1 492 62 62 TRP HD1 H 7.155 0.02 1 493 62 62 TRP HE1 H 9.865 0.02 1 494 62 62 TRP CA C 56.001 0.3 1 495 62 62 TRP CB C 30.894 0.3 1 496 62 62 TRP N N 132.738 0.3 1 497 63 63 GLU H H 9.076 0.02 1 498 63 63 GLU HA H 4.576 0.02 1 499 63 63 GLU HB2 H 1.863 0.02 1 500 63 63 GLU HB3 H 1.863 0.02 1 501 63 63 GLU CA C 55.134 0.3 1 502 63 63 GLU CB C 34.747 0.3 1 503 63 63 GLU N N 122.09 0.3 1 504 64 64 SER H H 8.911 0.02 1 505 64 64 SER HA H 5.117 0.02 1 506 64 64 SER HB2 H 3.848 0.02 2 507 64 64 SER HB3 H 3.55 0.02 2 508 64 64 SER C C 175.917 0.3 1 509 64 64 SER CA C 54.993 0.3 1 510 64 64 SER CB C 65.235 0.3 1 511 64 64 SER N N 115.556 0.3 1 512 65 65 ARG H H 9.216 0.02 1 513 65 65 ARG HA H 4.308 0.02 1 514 65 65 ARG HB2 H 2.032 0.02 1 515 65 65 ARG HB3 H 2.032 0.02 1 516 65 65 ARG HG2 H 1.603 0.02 1 517 65 65 ARG HG3 H 1.603 0.02 1 518 65 65 ARG HD2 H 3.106 0.02 1 519 65 65 ARG HD3 H 3.106 0.02 1 520 65 65 ARG CA C 56.688 0.3 1 521 65 65 ARG CB C 29.498 0.3 1 522 65 65 ARG CG C 26.961 0.3 1 523 65 65 ARG CD C 43.353 0.3 1 524 65 65 ARG N N 125.35 0.3 1 525 66 66 ASN H H 7.928 0.02 1 526 66 66 ASN HA H 5.171 0.02 1 527 66 66 ASN HB2 H 2.82 0.02 1 528 66 66 ASN HB3 H 2.82 0.02 1 529 66 66 ASN C C 171.99 0.3 1 530 66 66 ASN CA C 51.304 0.3 1 531 66 66 ASN CB C 40.525 0.3 1 532 66 66 ASN N N 113.566 0.3 1 533 68 68 GLY H H 8.35 0.02 1 534 68 68 GLY HA2 H 3.797 0.02 2 535 68 68 GLY HA3 H 3.533 0.02 2 536 68 68 GLY CA C 45.363 0.3 1 537 68 68 GLY N N 104.658 0.3 1 538 69 69 ILE H H 7.625 0.02 1 539 69 69 ILE HA H 4.18 0.02 1 540 69 69 ILE HB H 1.795 0.02 1 541 69 69 ILE HG12 H 1.25 0.02 2 542 69 69 ILE HG13 H 1.101 0.02 2 543 69 69 ILE HG2 H 0.704 0.02 1 544 69 69 ILE CA C 60.892 0.3 1 545 69 69 ILE CB C 45.309 0.3 1 546 69 69 ILE CG1 C 31.427 0.3 1 547 69 69 ILE CG2 C 21.083 0.3 1 548 69 69 ILE N N 119.913 0.3 1 549 70 70 ALA H H 7.905 0.02 1 550 70 70 ALA HA H 5.018 0.02 1 551 70 70 ALA HB H 0.916 0.02 1 552 70 70 ALA CA C 51.438 0.3 1 553 70 70 ALA CB C 21.653 0.3 1 554 70 70 ALA N N 119.086 0.3 1 555 71 71 THR H H 8.264 0.02 1 556 71 71 THR HA H 4.692 0.02 1 557 71 71 THR HB H 3.914 0.02 1 558 71 71 THR HG2 H 1.047 0.02 1 559 71 71 THR CA C 58.98 0.3 1 560 71 71 THR CB C 71.452 0.3 1 561 71 71 THR CG2 C 21.656 0.3 1 562 71 71 THR N N 112.443 0.3 1 563 72 72 VAL H H 8.558 0.02 1 564 72 72 VAL HA H 5.105 0.02 1 565 72 72 VAL HB H 1.7 0.02 1 566 72 72 VAL HG1 H 0.775 0.02 1 567 72 72 VAL HG2 H 0.775 0.02 1 568 72 72 VAL C C 175.23 0.3 1 569 72 72 VAL CA C 58.496 0.3 1 570 72 72 VAL CB C 35.751 0.3 1 571 72 72 VAL CG1 C 20.955 0.3 1 572 72 72 VAL CG2 C 20.955 0.3 1 573 72 72 VAL N N 118.274 0.3 1 574 73 73 ASP H H 7.81 0.02 1 575 73 73 ASP HA H 4.712 0.02 1 576 73 73 ASP HB2 H 3.116 0.02 1 577 73 73 ASP HB3 H 3.116 0.02 1 578 73 73 ASP C C 176.004 0.3 1 579 73 73 ASP CA C 51.852 0.3 1 580 73 73 ASP CB C 40.92 0.3 1 581 73 73 ASP N N 129.046 0.3 1 582 74 74 GLY H H 7.962 0.02 1 583 74 74 GLY HA2 H 3.731 0.02 2 584 74 74 GLY HA3 H 4.411 0.02 2 585 74 74 GLY CA C 46.266 0.3 1 586 74 74 GLY N N 100.377 0.3 1 587 75 75 LEU H H 7.906 0.02 1 588 75 75 LEU HA H 4.477 0.02 1 589 75 75 LEU HB2 H 1.785 0.02 1 590 75 75 LEU HB3 H 1.785 0.02 1 591 75 75 LEU HG H 1.473 0.02 1 592 75 75 LEU HD1 H 0.799 0.02 1 593 75 75 LEU HD2 H 0.799 0.02 1 594 75 75 LEU C C 174.943 0.3 1 595 75 75 LEU CA C 52.573 0.3 1 596 75 75 LEU CB C 38.82 0.3 1 597 75 75 LEU CG C 27.033 0.3 1 598 75 75 LEU N N 118.634 0.3 1 599 76 76 GLY H H 8.35 0.02 1 600 76 76 GLY HA2 H 3.88 0.02 1 601 76 76 GLY HA3 H 3.88 0.02 1 602 76 76 GLY CA C 45.385 0.3 1 603 76 76 GLY N N 109.286 0.3 1 604 77 77 MET H H 8.192 0.02 1 605 77 77 MET HA H 4.94 0.02 1 606 77 77 MET HB2 H 1.756 0.02 1 607 77 77 MET HB3 H 1.756 0.02 1 608 77 77 MET CA C 53.857 0.3 1 609 77 77 MET CB C 41.998 0.3 1 610 77 77 MET N N 121.294 0.3 1 611 78 78 VAL H H 7.98 0.02 1 612 78 78 VAL HA H 4.014 0.02 1 613 78 78 VAL HB H 2.061 0.02 1 614 78 78 VAL HG1 H 0.891 0.02 1 615 78 78 VAL HG2 H 0.891 0.02 1 616 78 78 VAL CA C 62.714 0.3 1 617 78 78 VAL CB C 32.201 0.3 1 618 78 78 VAL CG1 C 20.7 0.3 1 619 78 78 VAL CG2 C 20.7 0.3 1 620 78 78 VAL N N 120.128 0.3 1 621 79 79 THR H H 8.139 0.02 1 622 79 79 THR HA H 4.061 0.02 1 623 79 79 THR HG2 H 0.828 0.02 1 624 79 79 THR C C 175.144 0.3 1 625 79 79 THR CA C 61.546 0.3 1 626 79 79 THR CB C 70.144 0.3 1 627 79 79 THR CG2 C 23.892 0.3 1 628 79 79 THR N N 124.138 0.3 1 629 80 80 GLY H H 8.784 0.02 1 630 80 80 GLY HA2 H 3.945 0.02 2 631 80 80 GLY HA3 H 3.352 0.02 2 632 80 80 GLY C C 172.631 0.3 1 633 80 80 GLY CA C 47.671 0.3 1 634 80 80 GLY N N 111.702 0.3 1 635 81 81 MET H H 9.025 0.02 1 636 81 81 MET HA H 4.671 0.02 1 637 81 81 MET HB2 H 1.795 0.02 1 638 81 81 MET HB3 H 1.795 0.02 1 639 81 81 MET HG2 H 2.304 0.02 1 640 81 81 MET HG3 H 2.304 0.02 1 641 81 81 MET C C 175.488 0.3 1 642 81 81 MET CA C 55.328 0.3 1 643 81 81 MET CB C 31.873 0.3 1 644 81 81 MET CG C 33.725 0.3 1 645 81 81 MET N N 127.158 0.3 1 646 82 82 ASN H H 8.478 0.02 1 647 82 82 ASN HA H 4.89 0.02 1 648 82 82 ASN HB2 H 2.473 0.02 1 649 82 82 ASN HB3 H 2.473 0.02 1 650 82 82 ASN C C 170.385 0.3 1 651 82 82 ASN CA C 52.298 0.3 1 652 82 82 ASN CB C 42.411 0.3 1 653 82 82 ASN N N 118.691 0.3 1 654 84 84 GLY H H 8.194 0.02 1 655 84 84 GLY HA2 H 3.814 0.02 2 656 84 84 GLY HA3 H 4.385 0.02 2 657 84 84 GLY CA C 44.397 0.3 1 658 84 84 GLY N N 109.261 0.3 1 659 85 85 VAL H H 8.142 0.02 1 660 85 85 VAL HA H 5.039 0.02 1 661 85 85 VAL HB H 1.819 0.02 1 662 85 85 VAL HG1 H 0.758 0.02 1 663 85 85 VAL HG2 H 0.758 0.02 1 664 85 85 VAL C C 174.599 0.3 1 665 85 85 VAL CA C 60.711 0.3 1 666 85 85 VAL CB C 33.886 0.3 1 667 85 85 VAL CG1 C 20.445 0.3 1 668 85 85 VAL CG2 C 20.445 0.3 1 669 85 85 VAL N N 118.698 0.3 1 670 86 86 ALA H H 9.381 0.02 1 671 86 86 ALA HA H 4.869 0.02 1 672 86 86 ALA HB H 1.24 0.02 1 673 86 86 ALA CA C 49.201 0.3 1 674 86 86 ALA CB C 23.697 0.3 1 675 86 86 ALA N N 128.131 0.3 1 676 87 87 THR H H 8.083 0.02 1 677 87 87 THR HA H 5.072 0.02 1 678 87 87 THR HB H 4.809 0.02 1 679 87 87 THR HG2 H 1.163 0.02 1 680 87 87 THR CA C 62.409 0.3 1 681 87 87 THR CB C 69.598 0.3 1 682 87 87 THR CG2 C 23.574 0.3 1 683 87 87 THR N N 117.218 0.3 1 684 88 88 ILE H H 9.141 0.02 1 685 88 88 ILE HA H 5.001 0.02 1 686 88 88 ILE HB H 1.772 0.02 1 687 88 88 ILE HG12 H 1.115 0.02 1 688 88 88 ILE HG13 H 1.115 0.02 1 689 88 88 ILE HG2 H 0.761 0.02 1 690 88 88 ILE HD1 H 0.659 0.02 1 691 88 88 ILE C C 174.226 0.3 1 692 88 88 ILE CA C 56.901 0.3 1 693 88 88 ILE CB C 38.715 0.3 1 694 88 88 ILE CG1 C 26.702 0.3 1 695 88 88 ILE CG2 C 20.955 0.3 1 696 88 88 ILE CD1 C 18.544 0.3 1 697 88 88 ILE N N 129.479 0.3 1 698 89 89 SER H H 9.627 0.02 1 699 89 89 SER HA H 5.48 0.02 1 700 89 89 SER HB2 H 3.291 0.02 2 701 89 89 SER HB3 H 3.615 0.02 2 702 89 89 SER CA C 55.367 0.3 1 703 89 89 SER CB C 67.762 0.3 1 704 89 89 SER N N 119.556 0.3 1 705 90 90 ALA H H 8.275 0.02 1 706 90 90 ALA HA H 4.473 0.02 1 707 90 90 ALA CA C 50.157 0.3 1 708 90 90 ALA CB C 19.312 0.3 1 709 90 90 ALA N N 122.76 0.3 1 710 91 91 THR H H 8.167 0.02 1 711 91 91 THR HA H 4.89 0.02 1 712 91 91 THR HB H 4.291 0.02 1 713 91 91 THR HG2 H 1.237 0.02 1 714 91 91 THR CA C 61.435 0.3 1 715 91 91 THR CB C 71.601 0.3 1 716 91 91 THR CG2 C 20.955 0.3 1 717 91 91 THR N N 116.696 0.3 1 718 92 92 GLU H H 8.713 0.02 1 719 92 92 GLU HA H 4.374 0.02 1 720 92 92 GLU HB3 H 1.642 0.02 1 721 92 92 GLU HG2 H 1.773 0.02 1 722 92 92 GLU HG3 H 1.773 0.02 1 723 92 92 GLU C C 176.176 0.3 1 724 92 92 GLU CA C 56.539 0.3 1 725 92 92 GLU CB C 31.749 0.3 1 726 92 92 GLU CG C 34.747 0.3 1 727 92 92 GLU N N 126.674 0.3 1 728 93 93 GLY H H 8.958 0.02 1 729 93 93 GLY HA2 H 3.517 0.02 1 730 93 93 GLY HA3 H 3.517 0.02 1 731 93 93 GLY C C 174.914 0.3 1 732 93 93 GLY CA C 46.951 0.3 1 733 93 93 GLY N N 116.544 0.3 1 734 94 94 THR H H 8.468 0.02 1 735 94 94 THR HA H 4.114 0.02 1 736 94 94 THR HB H 4.427 0.02 1 737 94 94 THR HG2 H 1.115 0.02 1 738 94 94 THR C C 173.882 0.3 1 739 94 94 THR CA C 61.733 0.3 1 740 94 94 THR CB C 68.664 0.3 1 741 94 94 THR CG2 C 21.338 0.3 1 742 94 94 THR N N 117.274 0.3 1 743 95 95 ILE H H 7.892 0.02 1 744 95 95 ILE HA H 4.03 0.02 1 745 95 95 ILE HB H 1.82 0.02 1 746 95 95 ILE HG12 H 1.398 0.02 1 747 95 95 ILE HG13 H 1.398 0.02 1 748 95 95 ILE HG2 H 0.621 0.02 1 749 95 95 ILE HD1 H 0.503 0.02 1 750 95 95 ILE C C 173.051 0.3 1 751 95 95 ILE CA C 61.021 0.3 1 752 95 95 ILE CB C 43.554 0.3 1 753 95 95 ILE CG1 C 26.829 0.3 1 754 95 95 ILE CG2 C 17.635 0.3 1 755 95 95 ILE N N 124.587 0.3 1 756 96 96 GLN H H 8.288 0.02 1 757 96 96 GLN HA H 5.166 0.02 1 758 96 96 GLN HB2 H 1.798 0.02 1 759 96 96 GLN HB3 H 1.798 0.02 1 760 96 96 GLN HG2 H 2.246 0.02 1 761 96 96 GLN HG3 H 2.246 0.02 1 762 96 96 GLN C C 173.767 0.3 1 763 96 96 GLN CA C 54.134 0.3 1 764 96 96 GLN CB C 34.272 0.3 1 765 96 96 GLN CG C 32.065 0.3 1 766 96 96 GLN N N 125.456 0.3 1 767 97 97 ALA H H 8.809 0.02 1 768 97 97 ALA HA H 4.82 0.02 1 769 97 97 ALA HB H 1.188 0.02 1 770 97 97 ALA CA C 50.233 0.3 1 771 97 97 ALA CB C 23.57 0.3 1 772 97 97 ALA N N 127.896 0.3 1 773 98 98 THR H H 8.233 0.02 1 774 98 98 THR HA H 5.529 0.02 1 775 98 98 THR HB H 4.014 0.02 1 776 98 98 THR HG2 H 1.188 0.02 1 777 98 98 THR C C 173.614 0.3 1 778 98 98 THR CA C 59.775 0.3 1 779 98 98 THR CB C 73.147 0.3 1 780 98 98 THR CG2 C 21.083 0.3 1 781 98 98 THR N N 107.324 0.3 1 782 99 99 ALA H H 9.072 0.02 1 783 99 99 ALA HA H 4.874 0.02 1 784 99 99 ALA HB H 1.11 0.02 1 785 99 99 ALA CA C 50.74 0.3 1 786 99 99 ALA CB C 23.613 0.3 1 787 99 99 ALA N N 122.17 0.3 1 788 100 100 ALA H H 8.056 0.02 1 789 100 100 ALA HA H 5.056 0.02 1 790 100 100 ALA HB H 1.287 0.02 1 791 100 100 ALA CA C 50.74 0.3 1 792 100 100 ALA CB C 20.451 0.3 1 793 100 100 ALA N N 122.548 0.3 1 794 101 101 ILE H H 9.31 0.02 1 795 101 101 ILE HA H 5.029 0.02 1 796 101 101 ILE HB H 1.85 0.02 1 797 101 101 ILE HG12 H 1.087 0.02 1 798 101 101 ILE HG13 H 1.087 0.02 1 799 101 101 ILE HG2 H 0.756 0.02 1 800 101 101 ILE HD1 H 0.588 0.02 1 801 101 101 ILE C C 174.943 0.3 1 802 101 101 ILE CA C 57.44 0.3 1 803 101 101 ILE CB C 38.45 0.3 1 804 101 101 ILE CG1 C 26.957 0.3 1 805 101 101 ILE CG2 C 20.7 0.3 1 806 101 101 ILE CD1 C 17.763 0.3 1 807 101 101 ILE N N 126.464 0.3 1 808 102 102 THR H H 8.654 0.02 1 809 102 102 THR HA H 4.77 0.02 1 810 102 102 THR HB H 4.004 0.02 1 811 102 102 THR HG2 H 0.989 0.02 1 812 102 102 THR C C 172.879 0.3 1 813 102 102 THR CA C 62.569 0.3 1 814 102 102 THR CB C 69.745 0.3 1 815 102 102 THR CG2 C 20.572 0.3 1 816 102 102 THR N N 124.818 0.3 1 817 103 103 VAL H H 9.491 0.02 1 818 103 103 VAL HA H 5.084 0.02 1 819 103 103 VAL HB H 2.345 0.02 1 820 103 103 VAL HG1 H 0.81 0.02 1 821 103 103 VAL HG2 H 0.81 0.02 1 822 103 103 VAL C C 177.265 0.3 1 823 103 103 VAL CA C 60.134 0.3 1 824 103 103 VAL CB C 31.271 0.3 1 825 103 103 VAL CG1 C 23.565 0.3 1 826 103 103 VAL CG2 C 23.565 0.3 1 827 103 103 VAL N N 129.257 0.3 1 828 104 104 THR H H 8.577 0.02 1 829 104 104 THR HA H 4.362 0.02 1 830 104 104 THR HB H 4.082 0.02 1 831 104 104 THR HG2 H 1.014 0.02 1 832 104 104 THR C C 172.707 0.3 1 833 104 104 THR CA C 60.081 0.3 1 834 104 104 THR CB C 70.591 0.3 1 835 104 104 THR CG2 C 21.338 0.3 1 836 104 104 THR N N 119.791 0.3 1 837 105 105 ASP H H 8.508 0.02 1 838 105 105 ASP HA H 4.874 0.02 1 839 105 105 ASP HB2 H 2.874 0.02 1 840 105 105 ASP HB3 H 2.874 0.02 1 841 105 105 ASP C C 175.288 0.3 1 842 105 105 ASP CA C 51.133 0.3 1 843 105 105 ASP CB C 42.172 0.3 1 844 105 105 ASP N N 121.189 0.3 1 845 107 107 GLY H H 8.498 0.02 1 846 107 107 GLY HA2 H 3.863 0.02 1 847 107 107 GLY HA3 H 3.863 0.02 1 848 107 107 GLY CA C 45.17 0.3 1 849 107 107 GLY N N 108.161 0.3 1 850 108 108 THR H H 7.801 0.02 1 851 108 108 THR HA H 4.527 0.02 1 852 108 108 THR HB H 4.084 0.02 1 853 108 108 THR HG2 H 1.21 0.02 1 854 108 108 THR C C 172.621 0.3 1 855 108 108 THR CA C 59.581 0.3 1 856 108 108 THR CB C 69.913 0.3 1 857 108 108 THR CG2 C 21.594 0.3 1 858 108 108 THR N N 116.384 0.3 1 859 110 110 ASN H H 8.448 0.02 1 860 110 110 ASN HA H 4.841 0.02 1 861 110 110 ASN HB2 H 2.721 0.02 1 862 110 110 ASN HB3 H 2.721 0.02 1 863 110 110 ASN CA C 51.184 0.3 1 864 110 110 ASN CB C 38.684 0.3 1 865 110 110 ASN N N 119.978 0.3 1 866 112 112 THR H H 8.176 0.02 1 867 112 112 THR HA H 4.213 0.02 1 868 112 112 THR HB H 4.111 0.02 1 869 112 112 THR HG2 H 1.158 0.02 1 870 112 112 THR C C 174.283 0.3 1 871 112 112 THR CA C 62.224 0.3 1 872 112 112 THR CB C 69.607 0.3 1 873 112 112 THR CG2 C 21.396 0.3 1 874 112 112 THR N N 114.584 0.3 1 875 113 113 VAL H H 7.979 0.02 1 876 113 113 VAL HA H 4.064 0.02 1 877 113 113 VAL HB H 1.977 0.02 1 878 113 113 VAL HG1 H 0.87 0.02 1 879 113 113 VAL HG2 H 0.87 0.02 1 880 113 113 VAL C C 175.516 0.3 1 881 113 113 VAL CA C 62.039 0.3 1 882 113 113 VAL CB C 32.612 0.3 1 883 113 113 VAL CG1 C 20.572 0.3 1 884 113 113 VAL CG2 C 20.572 0.3 1 885 113 113 VAL N N 123.058 0.3 1 886 114 114 VAL H H 8.187 0.02 1 887 114 114 VAL HA H 4.325 0.02 1 888 114 114 VAL HB H 2.006 0.02 1 889 114 114 VAL HG1 H 0.828 0.02 1 890 114 114 VAL HG2 H 0.828 0.02 1 891 114 114 VAL C C 174.293 0.3 1 892 114 114 VAL CA C 59.631 0.3 1 893 114 114 VAL CB C 42.019 0.3 1 894 114 114 VAL CG1 C 23.509 0.3 1 895 114 114 VAL CG2 C 23.509 0.3 1 896 114 114 VAL N N 125.835 0.3 1 897 116 116 ASN H H 8.365 0.02 1 898 116 116 ASN HA H 4.77 0.02 1 899 116 116 ASN HB2 H 2.784 0.02 2 900 116 116 ASN HB3 H 2.59 0.02 2 901 116 116 ASN CA C 51.675 0.3 1 902 116 116 ASN CB C 41.714 0.3 1 903 116 116 ASN N N 125.842 0.3 1 904 117 117 GLY H H 6.371 0.02 1 905 117 117 GLY HA2 H 2.246 0.02 2 906 117 117 GLY HA3 H 3.122 0.02 2 907 117 117 GLY CA C 44.177 0.3 1 908 117 117 GLY N N 107.045 0.3 1 909 118 118 CYS H H 8.278 0.02 1 910 118 118 CYS HA H 4.477 0.02 1 911 118 118 CYS HB2 H 3.004 0.02 1 912 118 118 CYS HB3 H 3.004 0.02 1 913 118 118 CYS CA C 54.99 0.3 1 914 118 118 CYS CB C 31.904 0.3 1 915 118 118 CYS N N 121.215 0.3 1 916 119 119 VAL H H 9.027 0.02 1 917 119 119 VAL HA H 4.935 0.02 1 918 119 119 VAL HB H 1.786 0.02 1 919 119 119 VAL HG1 H 0.742 0.02 1 920 119 119 VAL HG2 H 0.742 0.02 1 921 119 119 VAL CA C 60.358 0.3 1 922 119 119 VAL CB C 33.52 0.3 1 923 119 119 VAL CG1 C 21.594 0.3 1 924 119 119 VAL CG2 C 21.594 0.3 1 925 119 119 VAL N N 133.708 0.3 1 926 120 120 VAL H H 8.374 0.02 1 927 120 120 VAL HA H 4.99 0.02 1 928 120 120 VAL HB H 1.971 0.02 1 929 120 120 VAL HG1 H 0.801 0.02 1 930 120 120 VAL HG2 H 0.801 0.02 1 931 120 120 VAL CA C 61.205 0.3 1 932 120 120 VAL CB C 33.039 0.3 1 933 120 120 VAL CG1 C 20.883 0.3 1 934 120 120 VAL CG2 C 20.883 0.3 1 935 120 120 VAL N N 120.774 0.3 1 936 121 121 ASP H H 8.398 0.02 1 937 121 121 ASP HA H 4.787 0.02 1 938 121 121 ASP HB2 H 2.746 0.02 1 939 121 121 ASP HB3 H 2.746 0.02 1 940 121 121 ASP CA C 51.702 0.3 1 941 121 121 ASP CB C 41.621 0.3 1 942 121 121 ASP N N 126.201 0.3 1 943 123 123 ALA H H 8.355 0.02 1 944 123 123 ALA HA H 4.147 0.02 1 945 123 123 ALA HB H 1.417 0.02 1 946 123 123 ALA C C 179.258 0.3 1 947 123 123 ALA CA C 53.864 0.3 1 948 123 123 ALA CB C 18.618 0.3 1 949 123 123 ALA N N 120.888 0.3 1 950 124 124 THR H H 7.781 0.02 1 951 124 124 THR HA H 4.13 0.02 1 952 124 124 THR HB H 4.465 0.02 1 953 124 124 THR HG2 H 1.197 0.02 1 954 124 124 THR C C 175.086 0.3 1 955 124 124 THR CA C 62.798 0.3 1 956 124 124 THR CB C 69.653 0.3 1 957 124 124 THR CG2 C 21.396 0.3 1 958 124 124 THR N N 110.524 0.3 1 959 125 125 LEU H H 7.737 0.02 1 960 125 125 LEU HA H 4.13 0.02 1 961 125 125 LEU HB2 H 1.547 0.02 1 962 125 125 LEU HB3 H 1.547 0.02 1 963 125 125 LEU HD1 H 0.804 0.02 1 964 125 125 LEU HD2 H 0.804 0.02 1 965 125 125 LEU C C 177.15 0.3 1 966 125 125 LEU CA C 55.665 0.3 1 967 125 125 LEU CB C 41.596 0.3 1 968 125 125 LEU CG C 26.957 0.3 1 969 125 125 LEU N N 122.182 0.3 1 970 126 126 ARG H H 7.874 0.02 1 971 126 126 ARG HA H 4.229 0.02 1 972 126 126 ARG HB2 H 2.01 0.02 1 973 126 126 ARG HB3 H 2.01 0.02 1 974 126 126 ARG HG2 H 1.654 0.02 1 975 126 126 ARG HG3 H 1.654 0.02 1 976 126 126 ARG CA C 56.33 0.3 1 977 126 126 ARG CB C 30.619 0.3 1 978 126 126 ARG CG C 28.745 0.3 1 979 126 126 ARG N N 120.272 0.3 1 980 127 127 VAL H H 7.873 0.02 1 981 127 127 VAL HA H 4.463 0.02 1 982 127 127 VAL HB H 3.031 0.02 1 983 127 127 VAL CA C 57.383 0.3 1 984 127 127 VAL N N 125.497 0.3 1 stop_ save_