data_11249 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of holo form GrxS14 from Populus trichocarpa ; _BMRB_accession_number 11249 _BMRB_flat_file_name bmr11249.str _Entry_type original _Submission_date 2010-07-28 _Accession_date 2010-07-28 _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 Wang Lei . . 2 Xia Bin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 566 "13C chemical shifts" 409 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-02 update BMRB 'update entry citation' 2010-11-29 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 11071 'Assignment of Apo-form GrxS14 from Populus trichocarpa' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C, and 15N resonance assignments of reduced GrxS14 from Populus tremula tremuloides.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21086077 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Lei . . 2 Ren Xiaobai . . 3 Li Yifei . . 4 Rouhier Nicolas . . 5 Jacquot Jean-Pierre . . 6 Jin Changwen . . 7 Xia Bin . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 121 _Page_last 124 _Year 2011 _Details . loop_ _Keyword Glutaredoxin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'holo GrxS14' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'apo GrxS14 no.1' $GrxS14 'apo GrxS14 no.2' $GrxS14 'glutathione no.1' $GSH 'glutathione no.2' $GSH '[2Fe-2S] cluster' $FES stop_ _System_molecular_weight 24000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . _Database_query_date . _Details ; holo GrxS14 contains two molecular apo GrxS14 and glutathione, and assembles a [2Fe-2S] cluster. ; save_ ######################## # Monomeric polymers # ######################## save_GrxS14 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'apo GrxS14' _Molecular_mass 12184.04 _Mol_thiol_state 'free and disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; MALTPALKTTLDKVVTSHKV VLFMKGTKDFPQCGFSQTVV QILKSLNAPFESVNILENEL LRQGLKEYSSWPTFPQLYID GEFFGGCDITVEAYKSGELQ EQVEKAMCS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 LEU 4 THR 5 PRO 6 ALA 7 LEU 8 LYS 9 THR 10 THR 11 LEU 12 ASP 13 LYS 14 VAL 15 VAL 16 THR 17 SER 18 HIS 19 LYS 20 VAL 21 VAL 22 LEU 23 PHE 24 MET 25 LYS 26 GLY 27 THR 28 LYS 29 ASP 30 PHE 31 PRO 32 GLN 33 CYS 34 GLY 35 PHE 36 SER 37 GLN 38 THR 39 VAL 40 VAL 41 GLN 42 ILE 43 LEU 44 LYS 45 SER 46 LEU 47 ASN 48 ALA 49 PRO 50 PHE 51 GLU 52 SER 53 VAL 54 ASN 55 ILE 56 LEU 57 GLU 58 ASN 59 GLU 60 LEU 61 LEU 62 ARG 63 GLN 64 GLY 65 LEU 66 LYS 67 GLU 68 TYR 69 SER 70 SER 71 TRP 72 PRO 73 THR 74 PHE 75 PRO 76 GLN 77 LEU 78 TYR 79 ILE 80 ASP 81 GLY 82 GLU 83 PHE 84 PHE 85 GLY 86 GLY 87 CYS 88 ASP 89 ILE 90 THR 91 VAL 92 GLU 93 ALA 94 TYR 95 LYS 96 SER 97 GLY 98 GLU 99 LEU 100 GLN 101 GLU 102 GLN 103 VAL 104 GLU 105 LYS 106 ALA 107 MET 108 CYS 109 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 2LKU "Solution Structure Of Reduced Poplar Apo Grxs14" 100.00 109 100.00 100.00 1.49e-73 GB EEE98719 "hypothetical protein POPTR_0014s13760g [Populus trichocarpa]" 99.08 172 98.15 99.07 1.20e-71 REF XP_002320404 "hypothetical protein POPTR_0014s13760g [Populus trichocarpa]" 99.08 172 98.15 99.07 1.20e-71 REF XP_011033719 "PREDICTED: monothiol glutaredoxin-S7, chloroplastic [Populus euphratica]" 99.08 172 99.07 99.07 4.31e-72 REF XP_011033720 "PREDICTED: monothiol glutaredoxin-S7, chloroplastic [Populus euphratica]" 99.08 172 99.07 99.07 4.31e-72 stop_ save_ ############# # Ligands # ############# save_GSH _Saveframe_category ligand _Mol_type non-polymer _Name_common "GSH (GLUTATHIONE)" _BMRB_code . _PDB_code GSH _Molecular_mass 307.323 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 14:23:24 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? CA1 CA1 C . 0 . ? CA2 CA2 C . 0 . ? CA3 CA3 C . 0 . ? CB1 CB1 C . 0 . ? CB2 CB2 C . 0 . ? CD1 CD1 C . 0 . ? CG1 CG1 C . 0 . ? H12 H12 H . 0 . ? H32 H32 H . 0 . ? HA1 HA1 H . 0 . ? HA2 HA2 H . 0 . ? HA31 HA31 H . 0 . ? HA32 HA32 H . 0 . ? HB12 HB12 H . 0 . ? HB13 HB13 H . 0 . ? HB22 HB22 H . 0 . ? HB23 HB23 H . 0 . ? HG12 HG12 H . 0 . ? HG13 HG13 H . 0 . ? HN11 HN11 H . 0 . ? HN12 HN12 H . 0 . ? HN2 HN2 H . 0 . ? HN3 HN3 H . 0 . ? HSG HSG H . 0 . ? N1 N1 N . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? O11 O11 O . 0 . ? O12 O12 O . 0 . ? O2 O2 O . 0 . ? O31 O31 O . 0 . ? O32 O32 O . 0 . ? OE1 OE1 O . 0 . ? SG2 SG2 S . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N1 CA1 ? ? SING N1 HN11 ? ? SING N1 HN12 ? ? SING CA1 C1 ? ? SING CA1 CB1 ? ? SING CA1 HA1 ? ? DOUB C1 O11 ? ? SING C1 O12 ? ? SING O12 H12 ? ? SING CB1 CG1 ? ? SING CB1 HB12 ? ? SING CB1 HB13 ? ? SING CG1 CD1 ? ? SING CG1 HG12 ? ? SING CG1 HG13 ? ? DOUB CD1 OE1 ? ? SING CD1 N2 ? ? SING N2 CA2 ? ? SING N2 HN2 ? ? SING CA2 C2 ? ? SING CA2 CB2 ? ? SING CA2 HA2 ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? SING CB2 SG2 ? ? SING CB2 HB22 ? ? SING CB2 HB23 ? ? SING SG2 HSG ? ? SING N3 CA3 ? ? SING N3 HN3 ? ? SING CA3 C3 ? ? SING CA3 HA31 ? ? SING CA3 HA32 ? ? DOUB C3 O31 ? ? SING C3 O32 ? ? SING O32 H32 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_FES _Saveframe_category ligand _Mol_type non-polymer _Name_common "FES (FE2/S2 (INORGANIC) CLUSTER)" _BMRB_code . _PDB_code FES _Molecular_mass 175.820 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 14:05:32 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE1 FE1 FE . 0 . ? FE2 FE2 FE . 0 . ? S1 S1 S . 0 . ? S2 S2 S . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING FE1 S1 ? ? SING FE1 S2 ? ? SING FE2 S1 ? ? SING FE2 S2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GrxS14 'black cottonwood' 3694 Eukaryota Viridiplantae Populus trichocarpa 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 $GrxS14 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) pET3d 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 $GrxS14 1 mM '[U-13C; U-15N]' $GSH 20 mM 'natural abundance' TRIS 30 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 80 . mM 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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe $NMRView $xwinnmr $TOPSPIN stop_ loop_ _Experiment_label '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-COSY' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'apo GrxS14 no.1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 3.757 . 1 2 1 1 MET HB2 H 2.532 . 2 3 2 2 ALA HA H 4.032 . 1 4 2 2 ALA HB H 1.457 . 1 5 2 2 ALA CA C 52.161 . 1 6 2 2 ALA CB C 20.075 . 1 7 3 3 LEU HA H 4.440 . 1 8 3 3 LEU HB2 H 1.543 . 2 9 3 3 LEU HB3 H 1.747 . 2 10 3 3 LEU HD1 H 0.948 . 2 11 3 3 LEU HD2 H 0.948 . 2 12 3 3 LEU HG H 0.955 . 1 13 3 3 LEU C C 175.225 . 1 14 3 3 LEU CA C 54.910 . 1 15 3 3 LEU CB C 42.855 . 1 16 3 3 LEU CD1 C 25.008 . 1 17 3 3 LEU CD2 C 25.008 . 1 18 3 3 LEU CG C 27.035 . 1 19 4 4 THR H H 7.678 . 1 20 4 4 THR HA H 4.687 . 1 21 4 4 THR HB H 4.650 . 1 22 4 4 THR HG2 H 1.393 . 1 23 4 4 THR CA C 59.544 . 1 24 4 4 THR CB C 69.051 . 1 25 4 4 THR CG2 C 22.253 . 1 26 4 4 THR N N 117.422 . 1 27 5 5 PRO HA H 4.290 . 1 28 5 5 PRO HB2 H 2.442 . 2 29 5 5 PRO HB3 H 1.986 . 2 30 5 5 PRO HD2 H 3.740 . 2 31 5 5 PRO HD3 H 4.013 . 2 32 5 5 PRO HG2 H 2.095 . 2 33 5 5 PRO HG3 H 2.219 . 2 34 5 5 PRO C C 172.565 . 1 35 5 5 PRO CA C 65.803 . 1 36 5 5 PRO CB C 31.809 . 1 37 5 5 PRO CD C 50.492 . 1 38 5 5 PRO CG C 27.895 . 1 39 6 6 ALA H H 8.147 . 1 40 6 6 ALA HA H 4.146 . 1 41 6 6 ALA HB H 1.401 . 1 42 6 6 ALA C C 171.288 . 1 43 6 6 ALA CA C 55.003 . 1 44 6 6 ALA CB C 18.707 . 1 45 6 6 ALA N N 118.240 . 1 46 7 7 LEU H H 7.786 . 1 47 7 7 LEU HA H 4.169 . 1 48 7 7 LEU HB2 H 1.611 . 2 49 7 7 LEU HB3 H 1.766 . 2 50 7 7 LEU HD1 H 0.892 . 2 51 7 7 LEU HD2 H 0.892 . 2 52 7 7 LEU HG H 0.928 . 1 53 7 7 LEU C C 173.296 . 1 54 7 7 LEU CA C 57.202 . 1 55 7 7 LEU CB C 41.555 . 1 56 7 7 LEU CD1 C 23.141 . 1 57 7 7 LEU CD2 C 23.141 . 1 58 7 7 LEU CG C 26.116 . 1 59 7 7 LEU N N 120.897 . 1 60 8 8 LYS H H 8.556 . 1 61 8 8 LYS HA H 3.773 . 1 62 8 8 LYS HB2 H 2.112 . 2 63 8 8 LYS HB3 H 1.859 . 2 64 8 8 LYS HD2 H 1.800 . 2 65 8 8 LYS HD3 H 1.698 . 2 66 8 8 LYS HE2 H 2.854 . 2 67 8 8 LYS HE3 H 3.051 . 2 68 8 8 LYS HG2 H 1.491 . 2 69 8 8 LYS HG3 H 1.618 . 2 70 8 8 LYS C C 173.684 . 1 71 8 8 LYS CA C 61.227 . 1 72 8 8 LYS CB C 32.560 . 1 73 8 8 LYS CD C 29.148 . 1 74 8 8 LYS CE C 42.434 . 1 75 8 8 LYS CG C 25.995 . 1 76 8 8 LYS N N 120.974 . 1 77 9 9 THR H H 8.260 . 1 78 9 9 THR HA H 4.038 . 1 79 9 9 THR HB H 4.267 . 1 80 9 9 THR HG2 H 1.308 . 1 81 9 9 THR C C 174.678 . 1 82 9 9 THR CA C 66.850 . 1 83 9 9 THR CB C 68.957 . 1 84 9 9 THR CG2 C 21.885 . 1 85 9 9 THR N N 114.002 . 1 86 10 10 THR H H 7.840 . 1 87 10 10 THR HA H 3.867 . 1 88 10 10 THR HB H 4.364 . 1 89 10 10 THR HG2 H 1.152 . 1 90 10 10 THR C C 175.339 . 1 91 10 10 THR CA C 67.257 . 1 92 10 10 THR CB C 68.875 . 1 93 10 10 THR CG2 C 21.241 . 1 94 10 10 THR N N 120.022 . 1 95 11 11 LEU H H 8.337 . 1 96 11 11 LEU HA H 3.748 . 1 97 11 11 LEU HB2 H 0.095 . 2 98 11 11 LEU HB3 H 1.341 . 2 99 11 11 LEU HD1 H 0.417 . 2 100 11 11 LEU HD2 H 0.202 . 2 101 11 11 LEU HG H 1.452 . 1 102 11 11 LEU C C 173.754 . 1 103 11 11 LEU CA C 58.561 . 1 104 11 11 LEU CB C 40.369 . 1 105 11 11 LEU CD1 C 22.329 . 1 106 11 11 LEU CD2 C 25.606 . 1 107 11 11 LEU CG C 26.362 . 1 108 11 11 LEU N N 122.972 . 1 109 12 12 ASP H H 8.726 . 1 110 12 12 ASP HA H 4.405 . 1 111 12 12 ASP HB2 H 2.979 . 2 112 12 12 ASP HB3 H 2.722 . 2 113 12 12 ASP C C 172.300 . 1 114 12 12 ASP CA C 57.249 . 1 115 12 12 ASP CB C 40.244 . 1 116 12 12 ASP N N 118.556 . 1 117 13 13 LYS H H 7.737 . 1 118 13 13 LYS HA H 3.962 . 1 119 13 13 LYS HB2 H 1.992 . 2 120 13 13 LYS HB3 H 1.992 . 2 121 13 13 LYS HD2 H 1.665 . 2 122 13 13 LYS HD3 H 1.665 . 2 123 13 13 LYS HE2 H 2.945 . 2 124 13 13 LYS HE3 H 2.986 . 2 125 13 13 LYS HG2 H 1.410 . 2 126 13 13 LYS HG3 H 1.544 . 2 127 13 13 LYS C C 172.391 . 1 128 13 13 LYS CA C 59.091 . 1 129 13 13 LYS CB C 31.882 . 1 130 13 13 LYS CD C 29.057 . 1 131 13 13 LYS CE C 42.104 . 1 132 13 13 LYS CG C 25.059 . 1 133 13 13 LYS N N 119.150 . 1 134 14 14 VAL H H 8.240 . 1 135 14 14 VAL HA H 3.805 . 1 136 14 14 VAL HB H 2.260 . 1 137 14 14 VAL HG1 H 1.128 . 2 138 14 14 VAL HG2 H 1.005 . 2 139 14 14 VAL C C 171.979 . 1 140 14 14 VAL CA C 67.295 . 1 141 14 14 VAL CB C 31.906 . 1 142 14 14 VAL CG1 C 22.429 . 1 143 14 14 VAL CG2 C 21.659 . 1 144 14 14 VAL N N 121.499 . 1 145 15 15 VAL H H 8.412 . 1 146 15 15 VAL HA H 4.152 . 1 147 15 15 VAL HB H 2.201 . 1 148 15 15 VAL HG1 H 1.142 . 2 149 15 15 VAL HG2 H 0.585 . 2 150 15 15 VAL C C 175.104 . 1 151 15 15 VAL CA C 65.226 . 1 152 15 15 VAL CB C 31.705 . 1 153 15 15 VAL CG1 C 19.175 . 1 154 15 15 VAL CG2 C 20.983 . 1 155 15 15 VAL N N 111.331 . 1 156 16 16 THR H H 7.399 . 1 157 16 16 THR HA H 4.639 . 1 158 16 16 THR HB H 4.470 . 1 159 16 16 THR HG1 H 4.219 . 1 160 16 16 THR HG2 H 1.395 . 1 161 16 16 THR C C 175.225 . 1 162 16 16 THR CA C 61.924 . 1 163 16 16 THR CB C 70.120 . 1 164 16 16 THR CG2 C 22.144 . 1 165 16 16 THR N N 106.259 . 1 166 17 17 SER H H 7.595 . 1 167 17 17 SER HA H 4.267 . 1 168 17 17 SER HB2 H 3.774 . 2 169 17 17 SER HB3 H 3.845 . 2 170 17 17 SER C C 179.055 . 1 171 17 17 SER CA C 60.713 . 1 172 17 17 SER CB C 63.864 . 1 173 17 17 SER N N 117.131 . 1 174 18 18 HIS H H 7.061 . 1 175 18 18 HIS HA H 4.625 . 1 176 18 18 HIS HB2 H 2.605 . 2 177 18 18 HIS HB3 H 2.977 . 2 178 18 18 HIS C C 177.116 . 1 179 18 18 HIS CA C 54.949 . 1 180 18 18 HIS CB C 33.837 . 1 181 18 18 HIS N N 117.987 . 1 182 19 19 LYS H H 8.531 . 1 183 19 19 LYS HA H 4.251 . 1 184 19 19 LYS HB2 H 1.676 . 2 185 19 19 LYS HB3 H 2.124 . 2 186 19 19 LYS HD2 H 1.549 . 2 187 19 19 LYS HD3 H 1.853 . 2 188 19 19 LYS HE2 H 3.056 . 2 189 19 19 LYS HE3 H 3.056 . 2 190 19 19 LYS HG2 H 1.670 . 2 191 19 19 LYS HG3 H 1.540 . 2 192 19 19 LYS C C 174.532 . 1 193 19 19 LYS CA C 58.793 . 1 194 19 19 LYS CB C 33.383 . 1 195 19 19 LYS CD C 28.885 . 1 196 19 19 LYS CE C 42.460 . 1 197 19 19 LYS CG C 24.633 . 1 198 19 19 LYS N N 121.628 . 1 199 20 20 VAL H H 8.760 . 1 200 20 20 VAL HA H 4.961 . 1 201 20 20 VAL HB H 2.381 . 1 202 20 20 VAL HG1 H 0.907 . 2 203 20 20 VAL HG2 H 0.784 . 2 204 20 20 VAL C C 177.001 . 1 205 20 20 VAL CA C 61.727 . 1 206 20 20 VAL CB C 33.372 . 1 207 20 20 VAL CG1 C 21.003 . 1 208 20 20 VAL CG2 C 23.361 . 1 209 20 20 VAL N N 119.267 . 1 210 21 21 VAL H H 8.884 . 1 211 21 21 VAL HA H 4.777 . 1 212 21 21 VAL HB H 1.772 . 1 213 21 21 VAL HG1 H 0.846 . 2 214 21 21 VAL HG2 H 0.157 . 2 215 21 21 VAL C C 178.771 . 1 216 21 21 VAL CA C 61.142 . 1 217 21 21 VAL CB C 35.545 . 1 218 21 21 VAL CG1 C 22.815 . 1 219 21 21 VAL CG2 C 21.318 . 1 220 21 21 VAL N N 126.438 . 1 221 22 22 LEU H H 8.966 . 1 222 22 22 LEU HA H 5.235 . 1 223 22 22 LEU HB2 H 0.881 . 2 224 22 22 LEU HB3 H 1.920 . 2 225 22 22 LEU HD1 H 0.951 . 2 226 22 22 LEU HG H 0.857 . 1 227 22 22 LEU C C 177.069 . 1 228 22 22 LEU CA C 52.315 . 1 229 22 22 LEU CB C 46.071 . 1 230 22 22 LEU CD1 C 24.866 . 1 231 22 22 LEU CG C 28.150 . 1 232 22 22 LEU N N 127.959 . 1 233 23 23 PHE H H 9.457 . 1 234 23 23 PHE HA H 5.235 . 1 235 23 23 PHE HB2 H 2.988 . 2 236 23 23 PHE HB3 H 3.504 . 2 237 23 23 PHE C C 175.977 . 1 238 23 23 PHE CA C 57.721 . 1 239 23 23 PHE CB C 39.176 . 1 240 23 23 PHE N N 126.915 . 1 241 24 24 MET H H 9.473 . 1 242 24 24 MET HA H 5.102 . 1 243 24 24 MET HE H 1.683 . 1 244 24 24 MET C C 179.588 . 1 245 24 24 MET CA C 54.045 . 1 246 24 24 MET CB C 37.006 . 1 247 24 24 MET CE C 18.046 . 1 248 24 24 MET N N 121.031 . 1 249 25 25 LYS H H 8.053 . 1 250 25 25 LYS HA H 4.459 . 1 251 25 25 LYS HD2 H 1.352 . 2 252 25 25 LYS HD3 H 1.521 . 2 253 25 25 LYS HE2 H 3.006 . 2 254 25 25 LYS HE3 H 3.251 . 2 255 25 25 LYS HG2 H 0.945 . 2 256 25 25 LYS HG3 H 0.945 . 2 257 25 25 LYS C C 176.621 . 1 258 25 25 LYS CA C 56.791 . 1 259 25 25 LYS CB C 32.162 . 1 260 25 25 LYS CD C 27.079 . 1 261 25 25 LYS CE C 44.361 . 1 262 25 25 LYS CG C 24.821 . 1 263 25 25 LYS N N 117.565 . 1 264 26 26 GLY HA2 H 4.553 . 2 265 26 26 GLY HA3 H 3.871 . 2 266 26 26 GLY C C 180.433 . 1 267 26 26 GLY CA C 44.112 . 1 268 27 27 THR H H 7.174 . 1 269 27 27 THR HA H 4.778 . 1 270 27 27 THR HB H 4.585 . 1 271 27 27 THR HG2 H 1.255 . 1 272 27 27 THR C C 176.505 . 1 273 27 27 THR CA C 59.220 . 1 274 27 27 THR CB C 71.909 . 1 275 27 27 THR CG2 C 22.111 . 1 276 27 27 THR N N 108.008 . 1 277 28 28 LYS H H 8.194 . 1 278 28 28 LYS HA H 3.741 . 1 279 28 28 LYS HB2 H 1.655 . 2 280 28 28 LYS HB3 H 1.767 . 2 281 28 28 LYS HD2 H 1.284 . 2 282 28 28 LYS HD3 H 1.284 . 2 283 28 28 LYS HE2 H 2.129 . 2 284 28 28 LYS HE3 H 2.530 . 2 285 28 28 LYS HG2 H 1.290 . 2 286 28 28 LYS HG3 H 1.414 . 2 287 28 28 LYS C C 174.756 . 1 288 28 28 LYS CA C 60.206 . 1 289 28 28 LYS CB C 32.724 . 1 290 28 28 LYS CD C 29.840 . 1 291 28 28 LYS CE C 41.074 . 1 292 28 28 LYS CG C 24.585 . 1 293 28 28 LYS N N 116.986 . 1 294 29 29 ASP H H 7.690 . 1 295 29 29 ASP HA H 4.412 . 1 296 29 29 ASP HB2 H 2.299 . 2 297 29 29 ASP HB3 H 2.363 . 2 298 29 29 ASP C C 176.089 . 1 299 29 29 ASP CA C 55.014 . 1 300 29 29 ASP CB C 41.568 . 1 301 29 29 ASP N N 112.771 . 1 302 30 30 PHE H H 7.521 . 1 303 30 30 PHE HA H 4.858 . 1 304 30 30 PHE HB2 H 2.753 . 2 305 30 30 PHE HB3 H 3.078 . 2 306 30 30 PHE HE1 H 7.181 . 3 307 30 30 PHE CA C 55.081 . 1 308 30 30 PHE CB C 39.177 . 1 309 30 30 PHE N N 118.492 . 1 310 32 32 GLN H H 8.681 . 1 311 32 32 GLN HA H 4.540 . 1 312 32 32 GLN HB2 H 1.145 . 2 313 32 32 GLN HB3 H 2.537 . 2 314 32 32 GLN HE21 H 7.376 . 2 315 32 32 GLN HE22 H 6.741 . 2 316 32 32 GLN HG2 H 2.274 . 2 317 32 32 GLN HG3 H 2.274 . 2 318 32 32 GLN CA C 55.211 . 1 319 32 32 GLN CB C 30.076 . 1 320 32 32 GLN CG C 34.300 . 1 321 32 32 GLN N N 120.485 . 1 322 32 32 GLN NE2 N 112.229 . 1 323 35 35 PHE CA C 58.388 . 1 324 36 36 SER H H 9.202 . 1 325 36 36 SER CA C 63.467 . 1 326 36 36 SER N N 120.484 . 1 327 37 37 GLN HA H 3.802 . 1 328 37 37 GLN HB2 H 2.048 . 2 329 37 37 GLN HB3 H 2.330 . 2 330 37 37 GLN HE21 H 7.397 . 2 331 37 37 GLN HE22 H 6.807 . 2 332 37 37 GLN HG2 H 2.330 . 2 333 37 37 GLN HG3 H 2.330 . 2 334 37 37 GLN CA C 59.855 . 1 335 37 37 GLN CB C 28.537 . 1 336 37 37 GLN CG C 33.465 . 1 337 37 37 GLN NE2 N 111.046 . 1 338 38 38 THR HA H 3.842 . 1 339 38 38 THR HB H 4.489 . 1 340 38 38 THR HG2 H 1.110 . 1 341 38 38 THR CA C 67.086 . 1 342 38 38 THR CB C 69.042 . 1 343 38 38 THR CG2 C 22.064 . 1 344 39 39 VAL HA H 3.447 . 1 345 39 39 VAL HB H 2.006 . 1 346 39 39 VAL HG1 H 0.879 . 2 347 39 39 VAL HG2 H 1.157 . 2 348 39 39 VAL CA C 67.748 . 1 349 39 39 VAL CB C 31.342 . 1 350 39 39 VAL CG1 C 23.692 . 1 351 39 39 VAL CG2 C 24.143 . 1 352 40 40 VAL HA H 3.264 . 1 353 40 40 VAL HB H 2.226 . 1 354 40 40 VAL HG1 H 1.061 . 2 355 40 40 VAL HG2 H 1.145 . 2 356 40 40 VAL C C 174.451 . 1 357 40 40 VAL CA C 67.685 . 1 358 40 40 VAL CB C 31.546 . 1 359 40 40 VAL CG1 C 25.080 . 1 360 40 40 VAL CG2 C 21.919 . 1 361 41 41 GLN H H 8.214 . 1 362 41 41 GLN HA H 3.910 . 1 363 41 41 GLN HB2 H 2.090 . 2 364 41 41 GLN HB3 H 2.201 . 2 365 41 41 GLN HG2 H 2.395 . 2 366 41 41 GLN HG3 H 2.497 . 2 367 41 41 GLN C C 172.095 . 1 368 41 41 GLN CA C 59.148 . 1 369 41 41 GLN CB C 27.911 . 1 370 41 41 GLN CG C 34.163 . 1 371 41 41 GLN N N 117.303 . 1 372 42 42 ILE H H 7.578 . 1 373 42 42 ILE HA H 3.154 . 1 374 42 42 ILE HB H 1.597 . 1 375 42 42 ILE HD1 H 0.588 . 1 376 42 42 ILE HG12 H 0.125 . 1 377 42 42 ILE HG13 H 1.579 . 1 378 42 42 ILE HG2 H 0.191 . 1 379 42 42 ILE CA C 65.630 . 1 380 42 42 ILE CB C 37.650 . 1 381 42 42 ILE CD1 C 14.919 . 1 382 42 42 ILE CG1 C 29.293 . 1 383 42 42 ILE CG2 C 16.365 . 1 384 42 42 ILE N N 121.200 . 1 385 43 43 LEU H H 8.090 . 1 386 43 43 LEU HA H 3.686 . 1 387 43 43 LEU HB2 H 0.693 . 2 388 43 43 LEU HB3 H 1.160 . 2 389 43 43 LEU HD1 H -0.109 . 2 390 43 43 LEU HD2 H 0.390 . 2 391 43 43 LEU HG H 1.394 . 1 392 43 43 LEU C C 171.233 . 1 393 43 43 LEU CA C 58.194 . 1 394 43 43 LEU CB C 40.876 . 1 395 43 43 LEU CD1 C 25.735 . 1 396 43 43 LEU CD2 C 20.994 . 1 397 43 43 LEU CG C 25.950 . 1 398 43 43 LEU N N 119.747 . 1 399 44 44 LYS H H 8.692 . 1 400 44 44 LYS HA H 4.300 . 1 401 44 44 LYS HB2 H 1.910 . 2 402 44 44 LYS HB3 H 1.910 . 2 403 44 44 LYS HD2 H 1.684 . 2 404 44 44 LYS HD3 H 1.684 . 2 405 44 44 LYS HE2 H 2.859 . 2 406 44 44 LYS HE3 H 2.859 . 2 407 44 44 LYS HG2 H 1.585 . 2 408 44 44 LYS HG3 H 1.866 . 2 409 44 44 LYS C C 170.840 . 1 410 44 44 LYS CA C 59.957 . 1 411 44 44 LYS CB C 32.356 . 1 412 44 44 LYS CD C 30.014 . 1 413 44 44 LYS CE C 41.780 . 1 414 44 44 LYS CG C 26.277 . 1 415 44 44 LYS N N 118.556 . 1 416 45 45 SER H H 8.059 . 1 417 45 45 SER HA H 4.335 . 1 418 45 45 SER HB2 H 4.114 . 2 419 45 45 SER HB3 H 4.042 . 2 420 45 45 SER C C 176.162 . 1 421 45 45 SER CA C 61.440 . 1 422 45 45 SER CB C 62.945 . 1 423 45 45 SER N N 117.700 . 1 424 46 46 LEU H H 7.460 . 1 425 46 46 LEU HA H 4.373 . 1 426 46 46 LEU HB2 H 1.666 . 2 427 46 46 LEU HB3 H 1.878 . 2 428 46 46 LEU HD1 H 0.984 . 2 429 46 46 LEU HD2 H 0.782 . 2 430 46 46 LEU HG H 2.000 . 1 431 46 46 LEU C C 174.768 . 1 432 46 46 LEU CA C 54.893 . 1 433 46 46 LEU CB C 42.273 . 1 434 46 46 LEU CD1 C 23.210 . 1 435 46 46 LEU CD2 C 25.950 . 1 436 46 46 LEU CG C 25.919 . 1 437 46 46 LEU N N 120.210 . 1 438 47 47 ASN H H 8.142 . 1 439 47 47 ASN HA H 4.391 . 1 440 47 47 ASN HB2 H 2.788 . 2 441 47 47 ASN HB3 H 3.124 . 2 442 47 47 ASN HD21 H 7.599 . 2 443 47 47 ASN HD22 H 6.814 . 2 444 47 47 ASN C C 177.584 . 1 445 47 47 ASN CA C 54.228 . 1 446 47 47 ASN CB C 37.403 . 1 447 47 47 ASN N N 115.794 . 1 448 47 47 ASN ND2 N 112.852 . 1 449 48 48 ALA H H 7.581 . 1 450 48 48 ALA HA H 4.796 . 1 451 48 48 ALA HB H 1.211 . 1 452 48 48 ALA CA C 49.352 . 1 453 48 48 ALA CB C 19.023 . 1 454 48 48 ALA N N 120.790 . 1 455 49 49 PRO HA H 4.614 . 1 456 49 49 PRO HB2 H 1.993 . 2 457 49 49 PRO HB3 H 2.240 . 2 458 49 49 PRO HD2 H 3.744 . 2 459 49 49 PRO HD3 H 4.013 . 2 460 49 49 PRO HG2 H 2.105 . 2 461 49 49 PRO HG3 H 2.221 . 2 462 49 49 PRO C C 175.468 . 1 463 49 49 PRO CA C 62.591 . 1 464 49 49 PRO CB C 31.554 . 1 465 49 49 PRO CD C 50.583 . 1 466 49 49 PRO CG C 27.368 . 1 467 50 50 PHE H H 7.827 . 1 468 50 50 PHE HA H 5.068 . 1 469 50 50 PHE HB2 H 2.427 . 2 470 50 50 PHE HB3 H 2.934 . 2 471 50 50 PHE HE1 H 7.114 . 3 472 50 50 PHE C C 178.872 . 1 473 50 50 PHE CA C 55.827 . 1 474 50 50 PHE CB C 41.511 . 1 475 50 50 PHE N N 115.375 . 1 476 51 51 GLU H H 8.370 . 1 477 51 51 GLU HA H 4.517 . 1 478 51 51 GLU HB2 H 1.160 . 2 479 51 51 GLU HB3 H 1.506 . 2 480 51 51 GLU HG2 H 1.539 . 2 481 51 51 GLU HG3 H 1.639 . 2 482 51 51 GLU C C 176.661 . 1 483 51 51 GLU CA C 53.514 . 1 484 51 51 GLU CB C 31.551 . 1 485 51 51 GLU CG C 34.129 . 1 486 51 51 GLU N N 122.795 . 1 487 52 52 SER H H 8.680 . 1 488 52 52 SER HA H 5.439 . 1 489 52 52 SER HB2 H 3.572 . 2 490 52 52 SER HB3 H 3.906 . 2 491 52 52 SER C C 178.340 . 1 492 52 52 SER CA C 56.243 . 1 493 52 52 SER CB C 66.830 . 1 494 52 52 SER N N 120.495 . 1 495 53 53 VAL H H 8.758 . 1 496 53 53 VAL HA H 4.103 . 1 497 53 53 VAL HB H 1.730 . 1 498 53 53 VAL HG1 H 0.492 . 2 499 53 53 VAL HG2 H 0.910 . 2 500 53 53 VAL C C 177.043 . 1 501 53 53 VAL CA C 61.181 . 1 502 53 53 VAL CB C 34.547 . 1 503 53 53 VAL CG1 C 19.852 . 1 504 53 53 VAL CG2 C 20.815 . 1 505 53 53 VAL N N 124.979 . 1 506 54 54 ASN H H 8.710 . 1 507 54 54 ASN HA H 5.328 . 1 508 54 54 ASN HB2 H 2.704 . 2 509 54 54 ASN HB3 H 3.075 . 2 510 54 54 ASN HD21 H 7.729 . 2 511 54 54 ASN HD22 H 7.461 . 2 512 54 54 ASN C C 173.239 . 1 513 54 54 ASN CA C 51.355 . 1 514 54 54 ASN CB C 38.136 . 1 515 54 54 ASN N N 124.913 . 1 516 54 54 ASN ND2 N 111.510 . 1 517 55 55 ILE H H 9.038 . 1 518 55 55 ILE HA H 4.056 . 1 519 55 55 ILE HB H 1.669 . 1 520 55 55 ILE HD1 H 0.075 . 1 521 55 55 ILE HG12 H -0.020 . 1 522 55 55 ILE HG13 H 0.835 . 1 523 55 55 ILE HG2 H 0.782 . 1 524 55 55 ILE C C 175.219 . 1 525 55 55 ILE CA C 61.779 . 1 526 55 55 ILE CB C 37.464 . 1 527 55 55 ILE CD1 C 15.035 . 1 528 55 55 ILE CG1 C 26.022 . 1 529 55 55 ILE CG2 C 22.163 . 1 530 55 55 ILE N N 120.294 . 1 531 56 56 LEU H H 7.878 . 1 532 56 56 LEU HA H 4.110 . 1 533 56 56 LEU HB2 H 2.003 . 2 534 56 56 LEU HB3 H 1.605 . 2 535 56 56 LEU HD1 H 0.900 . 2 536 56 56 LEU HD2 H 0.857 . 2 537 56 56 LEU HG H 0.979 . 1 538 56 56 LEU C C 173.295 . 1 539 56 56 LEU CA C 55.785 . 1 540 56 56 LEU CB C 41.079 . 1 541 56 56 LEU CD1 C 23.701 . 1 542 56 56 LEU CD2 C 21.896 . 1 543 56 56 LEU CG C 25.860 . 1 544 56 56 LEU N N 116.847 . 1 545 57 57 GLU H H 7.177 . 1 546 57 57 GLU HA H 4.305 . 1 547 57 57 GLU HB2 H 1.911 . 2 548 57 57 GLU HB3 H 2.235 . 2 549 57 57 GLU HG2 H 2.230 . 2 550 57 57 GLU HG3 H 2.230 . 2 551 57 57 GLU C C 175.785 . 1 552 57 57 GLU CA C 56.459 . 1 553 57 57 GLU CB C 30.472 . 1 554 57 57 GLU CG C 36.660 . 1 555 57 57 GLU N N 114.498 . 1 556 58 58 ASN H H 6.921 . 1 557 58 58 ASN HA H 4.815 . 1 558 58 58 ASN HB2 H 2.648 . 2 559 58 58 ASN HB3 H 2.790 . 2 560 58 58 ASN HD21 H 7.847 . 2 561 58 58 ASN HD22 H 6.948 . 2 562 58 58 ASN CA C 52.675 . 1 563 58 58 ASN CB C 39.858 . 1 564 58 58 ASN N N 115.243 . 1 565 58 58 ASN ND2 N 113.055 . 1 566 59 59 GLU H H 9.000 . 1 567 59 59 GLU HA H 4.109 . 1 568 59 59 GLU HB2 H 2.060 . 2 569 59 59 GLU HB3 H 2.060 . 2 570 59 59 GLU HG2 H 2.234 . 2 571 59 59 GLU HG3 H 2.358 . 2 572 59 59 GLU C C 173.409 . 1 573 59 59 GLU CA C 59.131 . 1 574 59 59 GLU CB C 29.750 . 1 575 59 59 GLU CG C 35.876 . 1 576 59 59 GLU N N 126.647 . 1 577 60 60 LEU H H 8.108 . 1 578 60 60 LEU HA H 4.151 . 1 579 60 60 LEU HB2 H 1.609 . 2 580 60 60 LEU HB3 H 1.790 . 2 581 60 60 LEU HD1 H 0.974 . 2 582 60 60 LEU HD2 H 0.974 . 2 583 60 60 LEU HG H 1.697 . 1 584 60 60 LEU C C 171.141 . 1 585 60 60 LEU CA C 58.060 . 1 586 60 60 LEU CB C 41.318 . 1 587 60 60 LEU CD1 C 24.908 . 1 588 60 60 LEU CD2 C 24.908 . 1 589 60 60 LEU CG C 27.090 . 1 590 60 60 LEU N N 119.584 . 1 591 61 61 LEU H H 7.540 . 1 592 61 61 LEU HA H 3.919 . 1 593 61 61 LEU HB2 H 1.610 . 2 594 61 61 LEU HB3 H 1.610 . 2 595 61 61 LEU HD1 H 0.796 . 2 596 61 61 LEU HD2 H 0.825 . 2 597 61 61 LEU HG H 1.526 . 1 598 61 61 LEU C C 174.103 . 1 599 61 61 LEU CA C 57.810 . 1 600 61 61 LEU CB C 41.907 . 1 601 61 61 LEU CD1 C 24.878 . 1 602 61 61 LEU CD2 C 25.007 . 1 603 61 61 LEU CG C 27.061 . 1 604 61 61 LEU N N 119.678 . 1 605 62 62 ARG H H 8.011 . 1 606 62 62 ARG HA H 3.708 . 1 607 62 62 ARG HB2 H 2.062 . 2 608 62 62 ARG HB3 H 2.062 . 2 609 62 62 ARG HD2 H 2.129 . 2 610 62 62 ARG HD3 H 2.129 . 2 611 62 62 ARG HG2 H 2.273 . 2 612 62 62 ARG HG3 H 2.444 . 2 613 62 62 ARG C C 174.712 . 1 614 62 62 ARG CA C 60.047 . 1 615 62 62 ARG CB C 31.215 . 1 616 62 62 ARG CD C 29.289 . 1 617 62 62 ARG CG C 36.685 . 1 618 62 62 ARG N N 119.221 . 1 619 63 63 GLN H H 8.063 . 1 620 63 63 GLN HA H 4.302 . 1 621 63 63 GLN HB2 H 2.095 . 2 622 63 63 GLN HB3 H 2.137 . 2 623 63 63 GLN HE21 H 7.878 . 2 624 63 63 GLN HE22 H 6.954 . 2 625 63 63 GLN HG2 H 2.600 . 2 626 63 63 GLN HG3 H 2.600 . 2 627 63 63 GLN C C 171.237 . 1 628 63 63 GLN CA C 57.402 . 1 629 63 63 GLN CB C 28.081 . 1 630 63 63 GLN CG C 33.111 . 1 631 63 63 GLN N N 112.188 . 1 632 63 63 GLN NE2 N 112.475 . 1 633 64 64 GLY H H 8.489 . 1 634 64 64 GLY HA2 H 3.630 . 2 635 64 64 GLY HA3 H 3.914 . 2 636 64 64 GLY C C 175.459 . 1 637 64 64 GLY CA C 47.418 . 1 638 64 64 GLY N N 108.782 . 1 639 65 65 LEU H H 8.795 . 1 640 65 65 LEU HA H 4.042 . 1 641 65 65 LEU HB2 H 1.674 . 2 642 65 65 LEU HB3 H 1.996 . 2 643 65 65 LEU HD1 H 0.205 . 2 644 65 65 LEU HD2 H 0.214 . 2 645 65 65 LEU HG H 1.295 . 1 646 65 65 LEU C C 172.687 . 1 647 65 65 LEU CA C 57.779 . 1 648 65 65 LEU CB C 42.010 . 1 649 65 65 LEU CD1 C 23.524 . 1 650 65 65 LEU CD2 C 25.776 . 1 651 65 65 LEU CG C 27.668 . 1 652 65 65 LEU N N 122.037 . 1 653 66 66 LYS H H 7.217 . 1 654 66 66 LYS HA H 4.558 . 1 655 66 66 LYS HB2 H 1.760 . 2 656 66 66 LYS HB3 H 1.938 . 2 657 66 66 LYS HD2 H 1.665 . 2 658 66 66 LYS HD3 H 1.665 . 2 659 66 66 LYS HE2 H 2.942 . 2 660 66 66 LYS HE3 H 2.998 . 2 661 66 66 LYS HG2 H 1.411 . 2 662 66 66 LYS HG3 H 1.546 . 2 663 66 66 LYS C C 171.705 . 1 664 66 66 LYS CA C 59.005 . 1 665 66 66 LYS CB C 32.407 . 1 666 66 66 LYS CD C 29.385 . 1 667 66 66 LYS CE C 42.016 . 1 668 66 66 LYS CG C 25.105 . 1 669 66 66 LYS N N 117.482 . 1 670 67 67 GLU H H 6.937 . 1 671 67 67 GLU HA H 4.195 . 1 672 67 67 GLU HB2 H 2.140 . 2 673 67 67 GLU HB3 H 2.140 . 2 674 67 67 GLU HG2 H 2.233 . 2 675 67 67 GLU HG3 H 2.364 . 2 676 67 67 GLU C C 172.727 . 1 677 67 67 GLU CA C 58.243 . 1 678 67 67 GLU CB C 30.550 . 1 679 67 67 GLU CG C 36.354 . 1 680 67 67 GLU N N 117.163 . 1 681 68 68 TYR H H 8.959 . 1 682 68 68 TYR HA H 4.001 . 1 683 68 68 TYR HB2 H 2.982 . 2 684 68 68 TYR HB3 H 2.982 . 2 685 68 68 TYR HD1 H 6.947 . 3 686 68 68 TYR C C 174.092 . 1 687 68 68 TYR CA C 61.580 . 1 688 68 68 TYR CB C 40.790 . 1 689 68 68 TYR N N 122.251 . 1 690 69 69 SER H H 8.512 . 1 691 69 69 SER HA H 4.210 . 1 692 69 69 SER HB2 H 3.152 . 2 693 69 69 SER HB3 H 3.490 . 2 694 69 69 SER C C 178.464 . 1 695 69 69 SER CA C 57.051 . 1 696 69 69 SER CB C 63.671 . 1 697 69 69 SER N N 111.256 . 1 698 70 70 SER H H 7.338 . 1 699 70 70 SER HA H 3.901 . 1 700 70 70 SER HB2 H 4.003 . 2 701 70 70 SER HB3 H 4.063 . 2 702 70 70 SER HG H 4.554 . 1 703 70 70 SER C C 178.475 . 1 704 70 70 SER CA C 58.856 . 1 705 70 70 SER CB C 61.785 . 1 706 70 70 SER N N 114.017 . 1 707 71 71 TRP H H 7.668 . 1 708 71 71 TRP HA H 5.068 . 1 709 71 71 TRP HB2 H 2.428 . 2 710 71 71 TRP HB3 H 2.655 . 2 711 71 71 TRP CA C 53.250 . 1 712 71 71 TRP CB C 32.326 . 1 713 71 71 TRP N N 120.495 . 1 714 72 72 PRO HA H 4.186 . 1 715 72 72 PRO HB2 H 1.899 . 2 716 72 72 PRO HB3 H 2.011 . 2 717 72 72 PRO HD2 H 3.235 . 2 718 72 72 PRO HD3 H 2.414 . 2 719 72 72 PRO HG2 H 1.332 . 2 720 72 72 PRO HG3 H 1.689 . 2 721 72 72 PRO CA C 64.111 . 1 722 72 72 PRO CB C 32.297 . 1 723 72 72 PRO CD C 50.220 . 1 724 72 72 PRO CG C 26.361 . 1 725 74 74 PHE HA H 4.600 . 1 726 74 74 PHE HB2 H 2.729 . 2 727 74 74 PHE HB3 H 3.002 . 2 728 74 74 PHE CA C 56.831 . 1 729 74 74 PHE CB C 40.601 . 1 730 75 75 PRO HA H 5.490 . 1 731 75 75 PRO HB2 H 2.384 . 2 732 75 75 PRO HB3 H 2.688 . 2 733 75 75 PRO HD2 H 3.644 . 2 734 75 75 PRO HD3 H 3.997 . 2 735 75 75 PRO HG2 H 1.852 . 2 736 75 75 PRO HG3 H 2.060 . 2 737 75 75 PRO C C 175.750 . 1 738 75 75 PRO CA C 62.366 . 1 739 75 75 PRO CB C 36.748 . 1 740 75 75 PRO CD C 51.492 . 1 741 75 75 PRO CG C 24.773 . 1 742 76 76 GLN H H 9.419 . 1 743 76 76 GLN HA H 4.857 . 1 744 76 76 GLN HB2 H 2.506 . 2 745 76 76 GLN HE21 H 7.409 . 2 746 76 76 GLN HE22 H 6.891 . 2 747 76 76 GLN C C 178.436 . 1 748 76 76 GLN CA C 56.470 . 1 749 76 76 GLN CB C 32.357 . 1 750 76 76 GLN CG C 34.187 . 1 751 76 76 GLN N N 117.853 . 1 752 76 76 GLN NE2 N 111.534 . 1 753 77 77 LEU H H 8.562 . 1 754 77 77 LEU HA H 5.331 . 1 755 77 77 LEU HB2 H 1.139 . 2 756 77 77 LEU HB3 H 2.020 . 2 757 77 77 LEU HD1 H 0.603 . 2 758 77 77 LEU HD2 H 1.241 . 2 759 77 77 LEU HG H 0.764 . 1 760 77 77 LEU C C 177.732 . 1 761 77 77 LEU CA C 54.144 . 1 762 77 77 LEU CB C 44.614 . 1 763 77 77 LEU CD1 C 27.222 . 1 764 77 77 LEU CD2 C 27.532 . 1 765 77 77 LEU CG C 24.714 . 1 766 77 77 LEU N N 127.030 . 1 767 78 78 TYR H H 9.880 . 1 768 78 78 TYR HA H 5.066 . 1 769 78 78 TYR HB2 H 2.933 . 2 770 78 78 TYR HB3 H 3.268 . 2 771 78 78 TYR C C 176.984 . 1 772 78 78 TYR CA C 57.817 . 1 773 78 78 TYR CB C 41.633 . 1 774 78 78 TYR N N 130.007 . 1 775 79 79 ILE H H 8.592 . 1 776 79 79 ILE HA H 5.004 . 1 777 79 79 ILE HB H 1.679 . 1 778 79 79 ILE HD1 H 0.114 . 1 779 79 79 ILE HG12 H 0.779 . 1 780 79 79 ILE HG13 H 1.272 . 1 781 79 79 ILE HG2 H 0.744 . 1 782 79 79 ILE C C 174.481 . 1 783 79 79 ILE CA C 60.090 . 1 784 79 79 ILE CB C 41.578 . 1 785 79 79 ILE CD1 C 13.547 . 1 786 79 79 ILE CG1 C 27.841 . 1 787 79 79 ILE CG2 C 17.732 . 1 788 79 79 ILE N N 118.107 . 1 789 80 80 ASP H H 10.596 . 1 790 80 80 ASP HA H 4.627 . 1 791 80 80 ASP HB2 H 2.281 . 2 792 80 80 ASP HB3 H 3.411 . 2 793 80 80 ASP C C 175.337 . 1 794 80 80 ASP CA C 54.702 . 1 795 80 80 ASP CB C 40.800 . 1 796 80 80 ASP N N 130.742 . 1 797 81 81 GLY H H 9.552 . 1 798 81 81 GLY HA2 H 3.603 . 2 799 81 81 GLY HA3 H 4.198 . 2 800 81 81 GLY C C 178.210 . 1 801 81 81 GLY CA C 45.476 . 1 802 81 81 GLY N N 103.922 . 1 803 82 82 GLU H H 7.863 . 1 804 82 82 GLU HA H 4.868 . 1 805 82 82 GLU HB2 H 1.944 . 2 806 82 82 GLU HB3 H 2.073 . 2 807 82 82 GLU HG2 H 2.243 . 2 808 82 82 GLU HG3 H 2.357 . 2 809 82 82 GLU C C 176.195 . 1 810 82 82 GLU CA C 54.152 . 1 811 82 82 GLU CB C 32.645 . 1 812 82 82 GLU CG C 35.852 . 1 813 82 82 GLU N N 119.018 . 1 814 83 83 PHE H H 9.040 . 1 815 83 83 PHE HA H 3.033 . 1 816 83 83 PHE HB2 H 2.659 . 2 817 83 83 PHE HB3 H 2.788 . 2 818 83 83 PHE HD1 H 6.729 . 3 819 83 83 PHE C C 177.434 . 1 820 83 83 PHE CA C 58.480 . 1 821 83 83 PHE CB C 38.143 . 1 822 83 83 PHE N N 126.468 . 1 823 84 84 PHE H H 9.067 . 1 824 84 84 PHE HA H 4.123 . 1 825 84 84 PHE HB2 H 2.432 . 2 826 84 84 PHE HB3 H 2.715 . 2 827 84 84 PHE CA C 59.530 . 1 828 84 84 PHE CB C 41.343 . 1 829 84 84 PHE N N 131.329 . 1 830 85 85 GLY H H 5.958 . 1 831 85 85 GLY HA2 H 2.529 . 2 832 85 85 GLY HA3 H 3.464 . 2 833 85 85 GLY CA C 45.400 . 1 834 85 85 GLY N N 99.007 . 1 835 87 87 CYS HA H 3.867 . 1 836 87 87 CYS HB2 H 2.573 . 2 837 87 87 CYS HB3 H 3.130 . 2 838 87 87 CYS CA C 63.458 . 1 839 87 87 CYS CB C 27.107 . 1 840 88 88 ASP HA H 4.416 . 1 841 88 88 ASP HB2 H 2.798 . 2 842 88 88 ASP HB3 H 2.798 . 2 843 88 88 ASP C C 172.029 . 1 844 88 88 ASP CA C 58.386 . 1 845 88 88 ASP CB C 39.682 . 1 846 89 89 ILE H H 8.392 . 1 847 89 89 ILE HA H 3.772 . 1 848 89 89 ILE HB H 1.338 . 1 849 89 89 ILE HD1 H 0.811 . 1 850 89 89 ILE HG12 H 1.164 . 1 851 89 89 ILE HG13 H 1.612 . 1 852 89 89 ILE HG2 H 0.587 . 1 853 89 89 ILE C C 173.255 . 1 854 89 89 ILE CA C 64.327 . 1 855 89 89 ILE CB C 38.809 . 1 856 89 89 ILE CD1 C 13.617 . 1 857 89 89 ILE CG1 C 29.804 . 1 858 89 89 ILE CG2 C 17.170 . 1 859 89 89 ILE N N 119.979 . 1 860 90 90 THR H H 7.814 . 1 861 90 90 THR HA H 3.837 . 1 862 90 90 THR HB H 4.321 . 1 863 90 90 THR HG2 H 1.055 . 1 864 90 90 THR C C 175.646 . 1 865 90 90 THR CA C 69.328 . 1 866 90 90 THR CB C 67.296 . 1 867 90 90 THR CG2 C 21.951 . 1 868 90 90 THR N N 119.178 . 1 869 91 91 VAL H H 8.924 . 1 870 91 91 VAL HA H 3.575 . 1 871 91 91 VAL HB H 2.275 . 1 872 91 91 VAL HG1 H 1.039 . 2 873 91 91 VAL HG2 H 1.092 . 2 874 91 91 VAL CA C 67.376 . 1 875 91 91 VAL CB C 31.671 . 1 876 91 91 VAL CG1 C 21.441 . 1 877 91 91 VAL CG2 C 23.902 . 1 878 91 91 VAL N N 122.446 . 1 879 92 92 GLU H H 7.960 . 1 880 92 92 GLU HA H 4.077 . 1 881 92 92 GLU HB2 H 2.133 . 2 882 92 92 GLU HB3 H 2.133 . 2 883 92 92 GLU HG2 H 2.228 . 2 884 92 92 GLU HG3 H 2.428 . 2 885 92 92 GLU C C 172.239 . 1 886 92 92 GLU CA C 59.077 . 1 887 92 92 GLU CB C 29.267 . 1 888 92 92 GLU CG C 36.252 . 1 889 92 92 GLU N N 118.931 . 1 890 93 93 ALA H H 8.501 . 1 891 93 93 ALA HA H 4.702 . 1 892 93 93 ALA HB H 1.739 . 1 893 93 93 ALA C C 171.257 . 1 894 93 93 ALA CA C 53.701 . 1 895 93 93 ALA CB C 19.110 . 1 896 93 93 ALA N N 121.609 . 1 897 94 94 TYR H H 8.881 . 1 898 94 94 TYR HA H 4.655 . 1 899 94 94 TYR HB2 H 3.136 . 2 900 94 94 TYR HB3 H 3.421 . 2 901 94 94 TYR HD1 H 7.015 . 3 902 94 94 TYR C C 172.793 . 1 903 94 94 TYR CA C 59.468 . 1 904 94 94 TYR CB C 38.439 . 1 905 94 94 TYR N N 123.906 . 1 906 95 95 LYS H H 8.105 . 1 907 95 95 LYS HA H 3.817 . 1 908 95 95 LYS HB2 H 1.957 . 2 909 95 95 LYS HB3 H 1.908 . 2 910 95 95 LYS HD2 H 1.709 . 2 911 95 95 LYS HD3 H 1.709 . 2 912 95 95 LYS HE2 H 2.943 . 2 913 95 95 LYS HE3 H 2.990 . 2 914 95 95 LYS HG2 H 1.821 . 2 915 95 95 LYS HG3 H 1.509 . 2 916 95 95 LYS C C 172.980 . 1 917 95 95 LYS CA C 59.543 . 1 918 95 95 LYS CB C 32.600 . 1 919 95 95 LYS CD C 29.434 . 1 920 95 95 LYS CE C 42.023 . 1 921 95 95 LYS CG C 25.595 . 1 922 95 95 LYS N N 119.665 . 1 923 96 96 SER H H 8.248 . 1 924 96 96 SER HA H 4.417 . 1 925 96 96 SER HB2 H 3.991 . 2 926 96 96 SER HB3 H 4.193 . 2 927 96 96 SER C C 175.581 . 1 928 96 96 SER CA C 59.122 . 1 929 96 96 SER CB C 64.188 . 1 930 96 96 SER N N 112.138 . 1 931 97 97 GLY H H 7.456 . 1 932 97 97 GLY HA2 H 3.876 . 2 933 97 97 GLY HA3 H 4.471 . 2 934 97 97 GLY C C 177.029 . 1 935 97 97 GLY CA C 45.254 . 1 936 97 97 GLY N N 110.668 . 1 937 98 98 GLU H H 8.385 . 1 938 98 98 GLU HA H 4.149 . 1 939 98 98 GLU HB2 H 2.072 . 2 940 98 98 GLU HB3 H 2.072 . 2 941 98 98 GLU HG2 H 2.261 . 2 942 98 98 GLU HG3 H 2.440 . 2 943 98 98 GLU C C 172.823 . 1 944 98 98 GLU CA C 59.037 . 1 945 98 98 GLU CB C 30.595 . 1 946 98 98 GLU CG C 36.545 . 1 947 98 98 GLU N N 123.380 . 1 948 99 99 LEU H H 7.932 . 1 949 99 99 LEU HA H 3.714 . 1 950 99 99 LEU HB2 H 1.181 . 2 951 99 99 LEU HB3 H 1.725 . 2 952 99 99 LEU HD1 H 0.729 . 2 953 99 99 LEU HD2 H 0.230 . 2 954 99 99 LEU HG H 1.196 . 1 955 99 99 LEU C C 174.235 . 1 956 99 99 LEU CA C 57.932 . 1 957 99 99 LEU CB C 41.080 . 1 958 99 99 LEU CD1 C 28.251 . 1 959 99 99 LEU CD2 C 23.320 . 1 960 99 99 LEU CG C 26.686 . 1 961 99 99 LEU N N 120.067 . 1 962 100 100 GLN H H 9.618 . 1 963 100 100 GLN HA H 3.705 . 1 964 100 100 GLN HB2 H 1.983 . 2 965 100 100 GLN HB3 H 2.093 . 2 966 100 100 GLN HE21 H 7.615 . 2 967 100 100 GLN HE22 H 6.856 . 2 968 100 100 GLN HG2 H 2.300 . 2 969 100 100 GLN HG3 H 2.619 . 2 970 100 100 GLN C C 173.575 . 1 971 100 100 GLN CA C 60.125 . 1 972 100 100 GLN CB C 27.623 . 1 973 100 100 GLN CG C 34.050 . 1 974 100 100 GLN N N 119.079 . 1 975 100 100 GLN NE2 N 111.507 . 1 976 101 101 GLU H H 7.383 . 1 977 101 101 GLU HA H 4.065 . 1 978 101 101 GLU HB2 H 2.129 . 2 979 101 101 GLU HB3 H 2.129 . 2 980 101 101 GLU HG2 H 2.221 . 2 981 101 101 GLU HG3 H 2.416 . 2 982 101 101 GLU C C 172.565 . 1 983 101 101 GLU CA C 59.443 . 1 984 101 101 GLU CB C 29.698 . 1 985 101 101 GLU CG C 36.250 . 1 986 101 101 GLU N N 117.378 . 1 987 102 102 GLN H H 8.086 . 1 988 102 102 GLN HA H 4.069 . 1 989 102 102 GLN HB2 H 2.040 . 2 990 102 102 GLN HB3 H 2.040 . 2 991 102 102 GLN HE21 H 7.648 . 2 992 102 102 GLN HE22 H 6.938 . 2 993 102 102 GLN HG2 H 2.583 . 2 994 102 102 GLN HG3 H 2.437 . 2 995 102 102 GLN C C 172.274 . 1 996 102 102 GLN CA C 58.958 . 1 997 102 102 GLN CB C 28.046 . 1 998 102 102 GLN CG C 33.892 . 1 999 102 102 GLN N N 118.467 . 1 1000 102 102 GLN NE2 N 112.309 . 1 1001 103 103 VAL H H 8.573 . 1 1002 103 103 VAL HA H 3.443 . 1 1003 103 103 VAL HB H 2.046 . 1 1004 103 103 VAL HG1 H 0.747 . 2 1005 103 103 VAL HG2 H 0.833 . 2 1006 103 103 VAL C C 174.438 . 1 1007 103 103 VAL CA C 66.969 . 1 1008 103 103 VAL CB C 31.518 . 1 1009 103 103 VAL CG1 C 22.800 . 1 1010 103 103 VAL CG2 C 21.671 . 1 1011 103 103 VAL N N 119.674 . 1 1012 104 104 GLU H H 8.225 . 1 1013 104 104 GLU HA H 4.006 . 1 1014 104 104 GLU HB2 H 2.043 . 2 1015 104 104 GLU HB3 H 2.140 . 2 1016 104 104 GLU HG2 H 2.425 . 2 1017 104 104 GLU HG3 H 2.425 . 2 1018 104 104 GLU C C 172.418 . 1 1019 104 104 GLU CA C 59.550 . 1 1020 104 104 GLU CB C 29.305 . 1 1021 104 104 GLU CG C 36.139 . 1 1022 104 104 GLU N N 119.260 . 1 1023 105 105 LYS H H 7.911 . 1 1024 105 105 LYS HA H 4.081 . 1 1025 105 105 LYS HB2 H 1.914 . 2 1026 105 105 LYS HB3 H 1.914 . 2 1027 105 105 LYS HD2 H 1.706 . 2 1028 105 105 LYS HD3 H 1.706 . 2 1029 105 105 LYS HE2 H 2.942 . 2 1030 105 105 LYS HE3 H 2.986 . 2 1031 105 105 LYS HG2 H 1.472 . 2 1032 105 105 LYS HG3 H 1.588 . 2 1033 105 105 LYS C C 172.707 . 1 1034 105 105 LYS CA C 59.077 . 1 1035 105 105 LYS CB C 32.645 . 1 1036 105 105 LYS CD C 29.362 . 1 1037 105 105 LYS CE C 42.022 . 1 1038 105 105 LYS CG C 25.066 . 1 1039 105 105 LYS N N 118.912 . 1 1040 106 106 ALA H H 7.798 . 1 1041 106 106 ALA HA H 4.231 . 1 1042 106 106 ALA HB H 1.481 . 1 1043 106 106 ALA C C 172.590 . 1 1044 106 106 ALA CA C 54.146 . 1 1045 106 106 ALA CB C 18.754 . 1 1046 106 106 ALA N N 121.495 . 1 1047 107 107 MET H H 8.023 . 1 1048 107 107 MET HA H 4.467 . 1 1049 107 107 MET HB2 H 2.824 . 2 1050 107 107 MET HB3 H 2.224 . 2 1051 107 107 MET HG2 H 2.736 . 2 1052 107 107 MET HG3 H 2.831 . 2 1053 107 107 MET C C 173.968 . 1 1054 107 107 MET CA C 56.294 . 1 1055 107 107 MET CB C 32.424 . 1 1056 107 107 MET CG C 32.096 . 1 1057 107 107 MET N N 114.483 . 1 1058 108 108 CYS H H 7.752 . 1 1059 108 108 CYS HA H 4.643 . 1 1060 108 108 CYS HB2 H 3.040 . 2 1061 108 108 CYS HB3 H 3.040 . 2 1062 108 108 CYS C C 177.382 . 1 1063 108 108 CYS CA C 59.204 . 1 1064 108 108 CYS CB C 28.144 . 1 1065 108 108 CYS N N 117.310 . 1 1066 109 109 SER H H 7.749 . 1 1067 109 109 SER HA H 4.330 . 1 1068 109 109 SER HB2 H 3.945 . 2 1069 109 109 SER HB3 H 3.945 . 2 1070 109 109 SER CA C 60.283 . 1 1071 109 109 SER CB C 65.047 . 1 1072 109 109 SER N N 123.236 . 1 stop_ save_