data_15847 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of XF2673 from Xylella fastidiosa. Northeast Structural Genomics Consortium Target XfR39 ; _BMRB_accession_number 15847 _BMRB_flat_file_name bmr15847.str _Entry_type original _Submission_date 2008-06-30 _Accession_date 2008-06-30 _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 Tang Yuefeng . . 2 Wang Huang . . 3 Jiang Mei . . 4 Maglaqui Melissa . . 5 Xiao Rong . . 6 Liu Jinfeng . . 7 Baran Michael C. . 8 Swapna G.V.T . . 9 Acton Thomas B. . 10 Rost Burkhard . . 11 Montelione Gaetano T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 532 "13C chemical shifts" 393 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2008-09-19 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR Structure of XF2673 from Xylella fastidiosa. Northeast Structural Genomics Consortium Target XfR39 ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID TBA loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tang Yuefeng . . 2 Wang Huang . . 3 Jiang Mei . . 4 Maglaqui Melissa . . 5 Xiao Rong . . 6 Liu Jinfeng . . 7 Baran Michael C. . 8 Swapna G.V.T . . 9 Acton Thomas B. . 10 Rost Burkhard . . 11 Montelione Gaetano T. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name XF2673 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label XF2673 $XF2673 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_XF2673 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common XF2673 _Molecular_mass 10981.5 _Mol_thiol_state 'not present' _Details 'residue 90-97 represent a non-native purification tag (LEHHHHHH)' ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MDRKLLHLLCSPDTRQPLSL LESKGLEALNKAIVSGTVQR ADGSIQNQSLHEALITRDRK QVFRIEDSIPVLLPEEAIAT IQIANFPDKLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 ARG 4 LYS 5 LEU 6 LEU 7 HIS 8 LEU 9 LEU 10 CYS 11 SER 12 PRO 13 ASP 14 THR 15 ARG 16 GLN 17 PRO 18 LEU 19 SER 20 LEU 21 LEU 22 GLU 23 SER 24 LYS 25 GLY 26 LEU 27 GLU 28 ALA 29 LEU 30 ASN 31 LYS 32 ALA 33 ILE 34 VAL 35 SER 36 GLY 37 THR 38 VAL 39 GLN 40 ARG 41 ALA 42 ASP 43 GLY 44 SER 45 ILE 46 GLN 47 ASN 48 GLN 49 SER 50 LEU 51 HIS 52 GLU 53 ALA 54 LEU 55 ILE 56 THR 57 ARG 58 ASP 59 ARG 60 LYS 61 GLN 62 VAL 63 PHE 64 ARG 65 ILE 66 GLU 67 ASP 68 SER 69 ILE 70 PRO 71 VAL 72 LEU 73 LEU 74 PRO 75 GLU 76 GLU 77 ALA 78 ILE 79 ALA 80 THR 81 ILE 82 GLN 83 ILE 84 ALA 85 ASN 86 PHE 87 PRO 88 ASP 89 LYS 90 LEU 91 GLU 92 HIS 93 HIS 94 HIS 95 HIS 96 HIS 97 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-26 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 2K5R "Solution Nmr Structure Of Xf2673 From Xylella Fastidiosa. Northeast Structural Genomics Consortium Target Xfr39" 100.00 97 100.00 100.00 2.88e-62 GB AAF85470 "hypothetical protein XF_2673 [Xylella fastidiosa 9a5c]" 91.75 89 98.88 98.88 2.57e-55 GB AAO29861 "conserved hypothetical protein [Xylella fastidiosa Temecula1]" 91.75 89 100.00 100.00 5.65e-56 GB ACA13079 "conserved hypothetical protein [Xylella fastidiosa M12]" 91.75 89 100.00 100.00 5.65e-56 GB ACB93534 "protein of unknown function DUF343 [Xylella fastidiosa M23]" 91.75 89 100.00 100.00 5.65e-56 GB ADN62897 "hypothetical protein XFLM_04675 [Xylella fastidiosa subsp. fastidiosa GB514]" 91.75 89 100.00 100.00 5.65e-56 REF WP_004084759 "hypothetical protein [Xylella fastidiosa]" 91.75 89 100.00 100.00 5.65e-56 REF WP_010895087 "hypothetical protein [Xylella fastidiosa]" 91.75 89 98.88 98.88 2.57e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $XF2673 'Xylella fastidiosa' 2371 Bacteria . Xylella fastidiosa 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 _Details $XF2673 'recombinant technology' . BL21(DE3)+magic BL21(DE3)+magic . XfR39-21.3 'C-terminal tag LEHHHHHH. The protein is a monomer by gel filtration chromatography and static light scattering' 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 $XF2673 1.0 mM '[U-100% 13C; U-100% 15N]' MES 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' DTT 10 mM 'natural abundance' NaN3 0.02 % 'natural abundance' DSS 50 uM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $XF2673 1.0 mM '[U-5% 13C; U-100% 15N]' MES 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' DTT 10 mM 'natural abundance' NaN3 0.02 % 'natural abundance' DSS 50 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Pdbstat _Saveframe_category software _Name PDBStat _Version 5.0 loop_ _Vendor _Address _Electronic_address 'Tejero and Montelione' . . stop_ loop_ _Task PDBanalysis stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details TXI 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_1 save_ save_2D_1H-13C_HSQC_armatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC_armatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_simutaeous_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simutaeous NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY_aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_high_resolution_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC_high resolution' _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' 100 . mM pH 6.5 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.0 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC_armatic' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-COSY' '3D CCH-TOCSY' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY_aromatic' 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 XF2673 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.577 . 1 2 1 1 MET HB2 H 3.086 . 2 3 1 1 MET HB3 H 3.086 . 2 4 1 1 MET C C 173.902 . 1 5 1 1 MET CA C 56.079 . 1 6 1 1 MET CB C 30.138 . 1 7 2 2 ASP H H 8.151 . 1 8 2 2 ASP HA H 4.590 . 1 9 2 2 ASP HB2 H 2.735 . 2 10 2 2 ASP HB3 H 2.631 . 2 11 2 2 ASP C C 176.808 . 1 12 2 2 ASP CA C 54.442 . 1 13 2 2 ASP CB C 41.447 . 1 14 2 2 ASP N N 125.369 . 1 15 3 3 ARG H H 8.791 . 1 16 3 3 ARG HA H 4.005 . 1 17 3 3 ARG HB2 H 1.921 . 2 18 3 3 ARG HB3 H 1.851 . 2 19 3 3 ARG HD2 H 3.211 . 2 20 3 3 ARG HD3 H 3.211 . 2 21 3 3 ARG HG2 H 1.752 . 2 22 3 3 ARG HG3 H 1.655 . 2 23 3 3 ARG C C 177.915 . 1 24 3 3 ARG CA C 58.286 . 1 25 3 3 ARG CB C 30.050 . 1 26 3 3 ARG CD C 43.269 . 1 27 3 3 ARG CG C 27.665 . 1 28 3 3 ARG N N 125.742 . 1 29 4 4 LYS H H 8.604 . 1 30 4 4 LYS HA H 4.137 . 1 31 4 4 LYS HB2 H 1.876 . 2 32 4 4 LYS HB3 H 1.825 . 2 33 4 4 LYS HD2 H 1.702 . 2 34 4 4 LYS HD3 H 1.702 . 2 35 4 4 LYS HE2 H 2.993 . 2 36 4 4 LYS HE3 H 2.993 . 2 37 4 4 LYS HG2 H 1.493 . 2 38 4 4 LYS HG3 H 1.432 . 2 39 4 4 LYS C C 177.774 . 1 40 4 4 LYS CA C 58.494 . 1 41 4 4 LYS CB C 32.041 . 1 42 4 4 LYS CD C 29.091 . 1 43 4 4 LYS CE C 41.882 . 1 44 4 4 LYS CG C 25.200 . 1 45 4 4 LYS N N 120.148 . 1 46 5 5 LEU H H 7.765 . 1 47 5 5 LEU HA H 4.271 . 1 48 5 5 LEU HB2 H 1.667 . 2 49 5 5 LEU HB3 H 1.576 . 2 50 5 5 LEU HD1 H 0.855 . 1 51 5 5 LEU HD2 H 0.792 . 1 52 5 5 LEU HG H 1.470 . 1 53 5 5 LEU C C 178.223 . 1 54 5 5 LEU CA C 55.223 . 1 55 5 5 LEU CB C 41.973 . 1 56 5 5 LEU CD1 C 24.813 . 1 57 5 5 LEU CD2 C 23.556 . 1 58 5 5 LEU CG C 26.943 . 1 59 5 5 LEU N N 118.346 . 1 60 6 6 LEU H H 7.583 . 1 61 6 6 LEU HA H 3.927 . 1 62 6 6 LEU HB2 H 1.677 . 2 63 6 6 LEU HB3 H 1.554 . 2 64 6 6 LEU HD1 H 0.881 . 2 65 6 6 LEU HD2 H 0.779 . 2 66 6 6 LEU HG H 1.649 . 1 67 6 6 LEU CA C 57.187 . 1 68 6 6 LEU CB C 41.907 . 1 69 6 6 LEU CD1 C 25.230 . 2 70 6 6 LEU CD2 C 24.047 . 2 71 6 6 LEU CG C 27.037 . 1 72 6 6 LEU N N 118.846 . 1 73 7 7 HIS HA H 4.591 . 1 74 7 7 HIS HB2 H 3.180 . 2 75 7 7 HIS HB3 H 3.180 . 2 76 7 7 HIS C C 175.396 . 1 77 7 7 HIS CA C 57.203 . 1 78 7 7 HIS CB C 29.713 . 1 79 8 8 LEU H H 7.623 . 1 80 8 8 LEU HA H 4.240 . 1 81 8 8 LEU HB2 H 1.604 . 2 82 8 8 LEU HB3 H 1.604 . 2 83 8 8 LEU HD1 H 0.836 . 2 84 8 8 LEU HD2 H 0.740 . 2 85 8 8 LEU HG H 1.105 . 1 86 8 8 LEU C C 177.004 . 1 87 8 8 LEU CA C 54.933 . 1 88 8 8 LEU CB C 41.956 . 1 89 8 8 LEU CD1 C 25.648 . 2 90 8 8 LEU CD2 C 22.891 . 2 91 8 8 LEU CG C 26.553 . 1 92 8 8 LEU N N 119.968 . 1 93 9 9 LEU H H 7.700 . 1 94 9 9 LEU HA H 4.418 . 1 95 9 9 LEU HB2 H 1.723 . 2 96 9 9 LEU HB3 H 1.239 . 2 97 9 9 LEU HD1 H 0.773 . 1 98 9 9 LEU HD2 H 0.718 . 1 99 9 9 LEU HG H 1.709 . 1 100 9 9 LEU C C 176.411 . 1 101 9 9 LEU CA C 54.660 . 1 102 9 9 LEU CB C 43.604 . 1 103 9 9 LEU CD1 C 26.166 . 1 104 9 9 LEU CD2 C 23.027 . 1 105 9 9 LEU CG C 26.433 . 1 106 9 9 LEU N N 120.081 . 1 107 10 10 CYS H H 8.056 . 1 108 10 10 CYS HA H 4.991 . 1 109 10 10 CYS HB2 H 2.478 . 2 110 10 10 CYS HB3 H 2.478 . 2 111 10 10 CYS C C 173.369 . 1 112 10 10 CYS CA C 55.802 . 1 113 10 10 CYS CB C 31.017 . 1 114 10 10 CYS N N 116.772 . 1 115 11 11 SER H H 8.927 . 1 116 11 11 SER HA H 3.981 . 1 117 11 11 SER HB2 H 4.216 . 2 118 11 11 SER HB3 H 3.805 . 2 119 11 11 SER CA C 55.949 . 1 120 11 11 SER CB C 62.866 . 1 121 11 11 SER N N 116.773 . 1 122 12 12 PRO HA H 4.337 . 1 123 12 12 PRO HB2 H 2.275 . 2 124 12 12 PRO HB3 H 1.953 . 2 125 12 12 PRO HD2 H 3.153 . 2 126 12 12 PRO HD3 H 3.527 . 2 127 12 12 PRO HG2 H 1.876 . 2 128 12 12 PRO HG3 H 1.808 . 2 129 12 12 PRO C C 176.881 . 1 130 12 12 PRO CA C 64.252 . 1 131 12 12 PRO CB C 31.705 . 1 132 12 12 PRO CD C 50.329 . 1 133 12 12 PRO CG C 27.179 . 1 134 13 13 ASP H H 8.828 . 1 135 13 13 ASP HA H 4.580 . 1 136 13 13 ASP HB2 H 2.772 . 2 137 13 13 ASP HB3 H 2.789 . 2 138 13 13 ASP C C 177.563 . 1 139 13 13 ASP CA C 55.701 . 1 140 13 13 ASP CB C 40.341 . 1 141 13 13 ASP N N 116.013 . 1 142 14 14 THR H H 8.484 . 1 143 14 14 THR HA H 4.275 . 1 144 14 14 THR HB H 4.450 . 1 145 14 14 THR HG2 H 1.221 . 1 146 14 14 THR C C 174.873 . 1 147 14 14 THR CA C 61.722 . 1 148 14 14 THR CB C 70.100 . 1 149 14 14 THR CG2 C 21.880 . 1 150 14 14 THR N N 110.264 . 1 151 15 15 ARG H H 7.622 . 1 152 15 15 ARG HA H 4.152 . 1 153 15 15 ARG HB2 H 1.736 . 2 154 15 15 ARG HB3 H 1.507 . 2 155 15 15 ARG HD2 H 3.129 . 2 156 15 15 ARG HD3 H 3.130 . 2 157 15 15 ARG HG2 H 1.960 . 2 158 15 15 ARG HG3 H 1.514 . 2 159 15 15 ARG C C 175.793 . 1 160 15 15 ARG CA C 56.737 . 1 161 15 15 ARG CB C 26.989 . 1 162 15 15 ARG CD C 42.887 . 1 163 15 15 ARG CG C 26.934 . 1 164 15 15 ARG N N 117.835 . 1 165 16 16 GLN H H 8.053 . 1 166 16 16 GLN HA H 4.648 . 1 167 16 16 GLN HB2 H 2.181 . 2 168 16 16 GLN HB3 H 1.873 . 2 169 16 16 GLN HE21 H 7.402 . 2 170 16 16 GLN HE22 H 6.918 . 2 171 16 16 GLN HG2 H 2.422 . 2 172 16 16 GLN HG3 H 2.318 . 2 173 16 16 GLN CA C 53.604 . 1 174 16 16 GLN CB C 30.242 . 1 175 16 16 GLN CG C 33.849 . 1 176 16 16 GLN N N 118.482 . 1 177 16 16 GLN NE2 N 111.611 . 1 178 17 17 PRO HA H 4.586 . 1 179 17 17 PRO HB2 H 2.472 . 2 180 17 17 PRO HB3 H 1.878 . 2 181 17 17 PRO HD2 H 3.991 . 2 182 17 17 PRO HD3 H 3.503 . 2 183 17 17 PRO HG2 H 2.039 . 2 184 17 17 PRO HG3 H 2.039 . 2 185 17 17 PRO C C 175.725 . 1 186 17 17 PRO CA C 63.188 . 1 187 17 17 PRO CB C 32.604 . 1 188 17 17 PRO CD C 50.851 . 1 189 17 17 PRO CG C 27.726 . 1 190 18 18 LEU H H 8.155 . 1 191 18 18 LEU HA H 5.055 . 1 192 18 18 LEU HB2 H 1.519 . 2 193 18 18 LEU HB3 H 1.216 . 2 194 18 18 LEU HD1 H 0.394 . 1 195 18 18 LEU HD2 H 0.675 . 1 196 18 18 LEU HG H 1.501 . 1 197 18 18 LEU C C 176.142 . 1 198 18 18 LEU CA C 53.112 . 1 199 18 18 LEU CB C 45.681 . 1 200 18 18 LEU CD1 C 27.361 . 1 201 18 18 LEU CD2 C 25.288 . 1 202 18 18 LEU CG C 27.015 . 1 203 18 18 LEU N N 120.513 . 1 204 19 19 SER H H 8.611 . 1 205 19 19 SER HA H 4.698 . 1 206 19 19 SER HB2 H 3.833 . 2 207 19 19 SER HB3 H 3.876 . 2 208 19 19 SER C C 173.203 . 1 209 19 19 SER CA C 56.819 . 1 210 19 19 SER CB C 66.116 . 1 211 19 19 SER N N 113.382 . 1 212 20 20 LEU H H 8.756 . 1 213 20 20 LEU HA H 4.604 . 1 214 20 20 LEU HB2 H 1.602 . 2 215 20 20 LEU HB3 H 1.518 . 2 216 20 20 LEU HD1 H 0.915 . 2 217 20 20 LEU HD2 H 0.844 . 2 218 20 20 LEU HG H 1.616 . 1 219 20 20 LEU C C 177.904 . 1 220 20 20 LEU CA C 56.023 . 1 221 20 20 LEU CB C 41.893 . 1 222 20 20 LEU CD1 C 25.078 . 2 223 20 20 LEU CD2 C 23.646 . 2 224 20 20 LEU CG C 26.986 . 1 225 20 20 LEU N N 122.864 . 1 226 21 21 LEU H H 8.961 . 1 227 21 21 LEU HA H 4.034 . 1 228 21 21 LEU HB2 H 1.788 . 2 229 21 21 LEU HB3 H 0.894 . 2 230 21 21 LEU HD1 H 1.178 . 1 231 21 21 LEU HD2 H 0.772 . 1 232 21 21 LEU HG H 1.986 . 1 233 21 21 LEU C C 174.887 . 1 234 21 21 LEU CA C 55.899 . 1 235 21 21 LEU CB C 42.983 . 1 236 21 21 LEU CD1 C 24.236 . 1 237 21 21 LEU CD2 C 27.261 . 1 238 21 21 LEU CG C 26.467 . 1 239 21 21 LEU N N 127.885 . 1 240 22 22 GLU H H 9.185 . 1 241 22 22 GLU HA H 4.468 . 1 242 22 22 GLU HB2 H 2.337 . 2 243 22 22 GLU HB3 H 2.336 . 2 244 22 22 GLU HG2 H 2.133 . 2 245 22 22 GLU HG3 H 2.655 . 2 246 22 22 GLU C C 175.844 . 1 247 22 22 GLU CA C 56.449 . 1 248 22 22 GLU CB C 28.461 . 1 249 22 22 GLU CG C 37.070 . 1 250 22 22 GLU N N 128.839 . 1 251 23 23 SER H H 8.710 . 1 252 23 23 SER HA H 3.944 . 1 253 23 23 SER HB2 H 4.074 . 2 254 23 23 SER HB3 H 4.074 . 2 255 23 23 SER C C 177.048 . 1 256 23 23 SER CA C 62.653 . 1 257 23 23 SER CB C 62.672 . 1 258 23 23 SER N N 116.960 . 1 259 24 24 LYS H H 8.821 . 1 260 24 24 LYS HA H 4.104 . 1 261 24 24 LYS HB2 H 1.883 . 2 262 24 24 LYS HB3 H 1.735 . 2 263 24 24 LYS HD2 H 1.671 . 2 264 24 24 LYS HD3 H 1.671 . 2 265 24 24 LYS HE2 H 2.942 . 2 266 24 24 LYS HE3 H 2.942 . 2 267 24 24 LYS HG2 H 1.496 . 2 268 24 24 LYS HG3 H 1.363 . 2 269 24 24 LYS C C 179.657 . 1 270 24 24 LYS CA C 59.803 . 1 271 24 24 LYS CB C 32.143 . 1 272 24 24 LYS CD C 29.034 . 1 273 24 24 LYS CE C 42.015 . 1 274 24 24 LYS CG C 25.194 . 1 275 24 24 LYS N N 121.044 . 1 276 25 25 GLY H H 7.521 . 1 277 25 25 GLY HA2 H 3.293 . 2 278 25 25 GLY HA3 H 3.479 . 2 279 25 25 GLY C C 174.570 . 1 280 25 25 GLY CA C 47.087 . 1 281 25 25 GLY N N 108.528 . 1 282 26 26 LEU H H 8.410 . 1 283 26 26 LEU HA H 3.966 . 1 284 26 26 LEU HB2 H 1.837 . 2 285 26 26 LEU HB3 H 1.278 . 2 286 26 26 LEU HD1 H 0.765 . 1 287 26 26 LEU HD2 H 0.764 . 1 288 26 26 LEU HG H 1.541 . 1 289 26 26 LEU C C 178.091 . 1 290 26 26 LEU CA C 58.328 . 1 291 26 26 LEU CB C 42.088 . 1 292 26 26 LEU CD1 C 23.862 . 1 293 26 26 LEU CD2 C 25.566 . 1 294 26 26 LEU CG C 26.521 . 1 295 26 26 LEU N N 124.710 . 1 296 27 27 GLU H H 8.623 . 1 297 27 27 GLU HA H 4.074 . 1 298 27 27 GLU HB2 H 2.062 . 2 299 27 27 GLU HB3 H 2.146 . 2 300 27 27 GLU HG2 H 2.397 . 2 301 27 27 GLU HG3 H 2.205 . 2 302 27 27 GLU C C 179.311 . 1 303 27 27 GLU CA C 59.545 . 1 304 27 27 GLU CB C 29.488 . 1 305 27 27 GLU CG C 36.447 . 1 306 27 27 GLU N N 118.588 . 1 307 28 28 ALA H H 7.484 . 1 308 28 28 ALA HA H 4.173 . 1 309 28 28 ALA HB H 1.524 . 1 310 28 28 ALA C C 180.648 . 1 311 28 28 ALA CA C 55.529 . 1 312 28 28 ALA CB C 18.176 . 1 313 28 28 ALA N N 121.063 . 1 314 29 29 LEU H H 8.454 . 1 315 29 29 LEU HA H 4.088 . 1 316 29 29 LEU HB2 H 2.227 . 2 317 29 29 LEU HB3 H 1.536 . 2 318 29 29 LEU HD1 H 0.770 . 1 319 29 29 LEU HD2 H 0.728 . 1 320 29 29 LEU HG H 1.613 . 1 321 29 29 LEU C C 177.448 . 1 322 29 29 LEU CA C 58.501 . 1 323 29 29 LEU CB C 42.157 . 1 324 29 29 LEU CD1 C 23.775 . 1 325 29 29 LEU CD2 C 27.862 . 1 326 29 29 LEU CG C 26.771 . 1 327 29 29 LEU N N 120.501 . 1 328 30 30 ASN H H 8.963 . 1 329 30 30 ASN HA H 4.719 . 1 330 30 30 ASN HB2 H 2.813 . 2 331 30 30 ASN HB3 H 2.717 . 2 332 30 30 ASN HD21 H 7.741 . 2 333 30 30 ASN HD22 H 7.351 . 2 334 30 30 ASN C C 178.239 . 1 335 30 30 ASN CA C 55.956 . 1 336 30 30 ASN CB C 37.394 . 1 337 30 30 ASN N N 118.249 . 1 338 30 30 ASN ND2 N 110.025 . 1 339 31 31 LYS H H 8.311 . 1 340 31 31 LYS HA H 4.060 . 1 341 31 31 LYS HB2 H 1.885 . 2 342 31 31 LYS HB3 H 1.886 . 2 343 31 31 LYS HD2 H 1.678 . 2 344 31 31 LYS HD3 H 1.678 . 2 345 31 31 LYS HE2 H 2.954 . 2 346 31 31 LYS HE3 H 2.954 . 2 347 31 31 LYS HG2 H 1.583 . 2 348 31 31 LYS HG3 H 1.432 . 2 349 31 31 LYS C C 179.194 . 1 350 31 31 LYS CA C 59.761 . 1 351 31 31 LYS CB C 32.287 . 1 352 31 31 LYS CD C 29.203 . 1 353 31 31 LYS CE C 42.059 . 1 354 31 31 LYS CG C 25.467 . 1 355 31 31 LYS N N 121.268 . 1 356 32 32 ALA H H 7.495 . 1 357 32 32 ALA HA H 4.201 . 1 358 32 32 ALA HB H 1.544 . 1 359 32 32 ALA C C 180.396 . 1 360 32 32 ALA CA C 54.978 . 1 361 32 32 ALA CB C 18.948 . 1 362 32 32 ALA N N 122.386 . 1 363 33 33 ILE H H 8.780 . 1 364 33 33 ILE HA H 3.742 . 1 365 33 33 ILE HB H 2.029 . 1 366 33 33 ILE HD1 H 0.969 . 1 367 33 33 ILE HG12 H 1.916 . 2 368 33 33 ILE HG13 H 0.649 . 2 369 33 33 ILE HG2 H 0.639 . 1 370 33 33 ILE C C 180.373 . 1 371 33 33 ILE CA C 65.286 . 1 372 33 33 ILE CB C 38.165 . 1 373 33 33 ILE CD1 C 14.594 . 1 374 33 33 ILE CG1 C 30.123 . 1 375 33 33 ILE CG2 C 15.382 . 1 376 33 33 ILE N N 122.030 . 1 377 34 34 VAL H H 8.035 . 1 378 34 34 VAL HA H 3.928 . 1 379 34 34 VAL HB H 2.246 . 1 380 34 34 VAL HG1 H 1.005 . 1 381 34 34 VAL HG2 H 1.091 . 1 382 34 34 VAL C C 177.360 . 1 383 34 34 VAL CA C 65.122 . 1 384 34 34 VAL CB C 31.680 . 1 385 34 34 VAL CG1 C 21.125 . 1 386 34 34 VAL CG2 C 21.538 . 1 387 34 34 VAL N N 117.900 . 1 388 35 35 SER H H 7.650 . 1 389 35 35 SER HA H 4.484 . 1 390 35 35 SER HB2 H 4.137 . 2 391 35 35 SER HB3 H 4.045 . 2 392 35 35 SER C C 175.254 . 1 393 35 35 SER CA C 60.069 . 1 394 35 35 SER CB C 64.354 . 1 395 35 35 SER N N 114.977 . 1 396 36 36 GLY H H 7.942 . 1 397 36 36 GLY HA2 H 4.102 . 2 398 36 36 GLY HA3 H 4.102 . 2 399 36 36 GLY C C 174.739 . 1 400 36 36 GLY CA C 45.966 . 1 401 36 36 GLY N N 109.725 . 1 402 37 37 THR H H 7.469 . 1 403 37 37 THR HA H 4.432 . 1 404 37 37 THR HB H 4.405 . 1 405 37 37 THR HG2 H 1.089 . 1 406 37 37 THR C C 174.481 . 1 407 37 37 THR CA C 61.160 . 1 408 37 37 THR CB C 69.826 . 1 409 37 37 THR CG2 C 21.336 . 1 410 37 37 THR N N 108.221 . 1 411 38 38 VAL H H 8.870 . 1 412 38 38 VAL HA H 3.840 . 1 413 38 38 VAL HB H 2.051 . 1 414 38 38 VAL HG1 H 0.593 . 1 415 38 38 VAL HG2 H 0.692 . 1 416 38 38 VAL C C 174.289 . 1 417 38 38 VAL CA C 63.110 . 1 418 38 38 VAL CB C 32.139 . 1 419 38 38 VAL CG1 C 22.436 . 1 420 38 38 VAL CG2 C 22.847 . 1 421 38 38 VAL N N 125.638 . 1 422 39 39 GLN H H 9.069 . 1 423 39 39 GLN HA H 5.098 . 1 424 39 39 GLN HB2 H 1.853 . 2 425 39 39 GLN HB3 H 2.072 . 2 426 39 39 GLN HG2 H 2.168 . 2 427 39 39 GLN HG3 H 2.129 . 2 428 39 39 GLN C C 178.302 . 1 429 39 39 GLN CA C 54.074 . 1 430 39 39 GLN CB C 32.531 . 1 431 39 39 GLN CG C 34.514 . 1 432 39 39 GLN N N 125.754 . 1 433 40 40 ARG H H 9.157 . 1 434 40 40 ARG HA H 4.654 . 1 435 40 40 ARG HB2 H 2.025 . 2 436 40 40 ARG HB3 H 2.025 . 2 437 40 40 ARG HD2 H 3.168 . 2 438 40 40 ARG HD3 H 3.168 . 2 439 40 40 ARG HG2 H 1.504 . 2 440 40 40 ARG HG3 H 1.444 . 2 441 40 40 ARG C C 178.897 . 1 442 40 40 ARG CA C 55.958 . 1 443 40 40 ARG CB C 31.229 . 1 444 40 40 ARG CD C 43.804 . 1 445 40 40 ARG CG C 26.891 . 1 446 40 40 ARG N N 121.720 . 1 447 41 41 ALA H H 8.561 . 1 448 41 41 ALA HA H 3.983 . 1 449 41 41 ALA HB H 1.503 . 1 450 41 41 ALA C C 178.419 . 1 451 41 41 ALA CA C 55.547 . 1 452 41 41 ALA CB C 18.453 . 1 453 41 41 ALA N N 125.688 . 1 454 42 42 ASP H H 7.872 . 1 455 42 42 ASP HA H 4.474 . 1 456 42 42 ASP HB2 H 3.082 . 2 457 42 42 ASP HB3 H 2.664 . 2 458 42 42 ASP C C 177.252 . 1 459 42 42 ASP CA C 53.803 . 1 460 42 42 ASP CB C 39.744 . 1 461 42 42 ASP N N 115.215 . 1 462 43 43 GLY H H 8.361 . 1 463 43 43 GLY HA2 H 4.333 . 2 464 43 43 GLY HA3 H 3.632 . 2 465 43 43 GLY C C 174.365 . 1 466 43 43 GLY CA C 44.845 . 1 467 43 43 GLY N N 109.604 . 1 468 44 44 SER H H 8.398 . 1 469 44 44 SER HA H 4.286 . 1 470 44 44 SER HB2 H 3.871 . 2 471 44 44 SER HB3 H 3.871 . 2 472 44 44 SER C C 173.222 . 1 473 44 44 SER CA C 58.667 . 1 474 44 44 SER CB C 63.787 . 1 475 44 44 SER N N 118.246 . 1 476 45 45 ILE H H 8.487 . 1 477 45 45 ILE HA H 4.249 . 1 478 45 45 ILE HB H 1.825 . 1 479 45 45 ILE HD1 H 0.722 . 1 480 45 45 ILE HG12 H 1.465 . 2 481 45 45 ILE HG13 H 1.285 . 2 482 45 45 ILE HG2 H 0.726 . 1 483 45 45 ILE C C 176.562 . 1 484 45 45 ILE CA C 60.004 . 1 485 45 45 ILE CB C 38.481 . 1 486 45 45 ILE CD1 C 11.146 . 1 487 45 45 ILE CG1 C 27.859 . 1 488 45 45 ILE CG2 C 17.502 . 1 489 45 45 ILE N N 121.564 . 1 490 46 46 GLN H H 8.645 . 1 491 46 46 GLN HA H 4.254 . 1 492 46 46 GLN HB2 H 1.847 . 2 493 46 46 GLN HB3 H 1.745 . 2 494 46 46 GLN HE21 H 7.131 . 2 495 46 46 GLN HE22 H 7.257 . 2 496 46 46 GLN HG2 H 2.047 . 2 497 46 46 GLN HG3 H 2.047 . 2 498 46 46 GLN C C 173.381 . 1 499 46 46 GLN CA C 53.797 . 1 500 46 46 GLN CB C 27.691 . 1 501 46 46 GLN CG C 33.297 . 1 502 46 46 GLN N N 127.240 . 1 503 46 46 GLN NE2 N 111.665 . 1 504 47 47 ASN H H 8.509 . 1 505 47 47 ASN HA H 4.885 . 1 506 47 47 ASN HB2 H 2.840 . 2 507 47 47 ASN HB3 H 2.640 . 2 508 47 47 ASN HD21 H 7.607 . 2 509 47 47 ASN HD22 H 6.878 . 2 510 47 47 ASN C C 174.872 . 1 511 47 47 ASN CA C 53.484 . 1 512 47 47 ASN CB C 40.003 . 1 513 47 47 ASN N N 125.150 . 1 514 47 47 ASN ND2 N 112.507 . 1 515 48 48 GLN H H 7.236 . 1 516 48 48 GLN HA H 4.550 . 1 517 48 48 GLN HB2 H 2.058 . 2 518 48 48 GLN HB3 H 1.854 . 2 519 48 48 GLN HE21 H 7.510 . 2 520 48 48 GLN HE22 H 6.787 . 2 521 48 48 GLN HG2 H 2.430 . 2 522 48 48 GLN HG3 H 2.430 . 2 523 48 48 GLN C C 175.624 . 1 524 48 48 GLN CA C 54.827 . 1 525 48 48 GLN CB C 30.897 . 1 526 48 48 GLN CG C 33.715 . 1 527 48 48 GLN N N 117.853 . 1 528 48 48 GLN NE2 N 111.309 . 1 529 49 49 SER H H 8.454 . 1 530 49 49 SER HA H 4.163 . 1 531 49 49 SER HB2 H 3.585 . 2 532 49 49 SER HB3 H 3.585 . 2 533 49 49 SER C C 173.495 . 1 534 49 49 SER CA C 59.373 . 1 535 49 49 SER CB C 63.391 . 1 536 49 49 SER N N 119.400 . 1 537 50 50 LEU H H 9.414 . 1 538 50 50 LEU HA H 4.629 . 1 539 50 50 LEU HB2 H 1.478 . 2 540 50 50 LEU HB3 H 1.583 . 2 541 50 50 LEU HD1 H 0.729 . 1 542 50 50 LEU HD2 H 0.859 . 1 543 50 50 LEU HG H 1.711 . 1 544 50 50 LEU CA C 53.895 . 1 545 50 50 LEU CB C 43.032 . 1 546 50 50 LEU CD1 C 26.081 . 1 547 50 50 LEU CD2 C 23.608 . 1 548 50 50 LEU CG C 27.157 . 1 549 50 50 LEU N N 122.605 . 1 550 51 51 HIS HA H 4.575 . 1 551 51 51 HIS HB2 H 3.213 . 2 552 51 51 HIS HB3 H 3.213 . 2 553 51 51 HIS C C 174.330 . 1 554 51 51 HIS CA C 57.132 . 1 555 51 51 HIS CB C 30.179 . 1 556 52 52 GLU H H 7.673 . 1 557 52 52 GLU HA H 4.543 . 1 558 52 52 GLU HB2 H 1.768 . 2 559 52 52 GLU HB3 H 2.047 . 2 560 52 52 GLU HG2 H 2.041 . 2 561 52 52 GLU HG3 H 2.041 . 2 562 52 52 GLU C C 173.439 . 1 563 52 52 GLU CA C 54.630 . 1 564 52 52 GLU CB C 32.729 . 1 565 52 52 GLU CG C 35.319 . 1 566 52 52 GLU N N 114.754 . 1 567 53 53 ALA H H 9.153 . 1 568 53 53 ALA HA H 4.641 . 1 569 53 53 ALA HB H 1.234 . 1 570 53 53 ALA C C 174.074 . 1 571 53 53 ALA CA C 51.885 . 1 572 53 53 ALA CB C 22.797 . 1 573 53 53 ALA N N 121.732 . 1 574 54 54 LEU H H 9.144 . 1 575 54 54 LEU HA H 5.317 . 1 576 54 54 LEU HB2 H 1.778 . 2 577 54 54 LEU HB3 H 1.417 . 2 578 54 54 LEU HD1 H 0.677 . 1 579 54 54 LEU HD2 H 0.694 . 1 580 54 54 LEU HG H 1.516 . 1 581 54 54 LEU C C 175.176 . 1 582 54 54 LEU CA C 52.596 . 1 583 54 54 LEU CB C 46.228 . 1 584 54 54 LEU CD1 C 26.818 . 1 585 54 54 LEU CD2 C 23.797 . 1 586 54 54 LEU CG C 26.845 . 1 587 54 54 LEU N N 118.786 . 1 588 55 55 ILE H H 9.689 . 1 589 55 55 ILE HA H 5.728 . 1 590 55 55 ILE HB H 1.601 . 1 591 55 55 ILE HD1 H 1.000 . 1 592 55 55 ILE HG12 H 1.903 . 2 593 55 55 ILE HG13 H 1.743 . 2 594 55 55 ILE HG2 H 0.933 . 1 595 55 55 ILE C C 174.665 . 1 596 55 55 ILE CA C 57.758 . 1 597 55 55 ILE CB C 43.559 . 1 598 55 55 ILE CD1 C 15.495 . 1 599 55 55 ILE CG1 C 28.943 . 1 600 55 55 ILE CG2 C 15.051 . 1 601 55 55 ILE N N 119.389 . 1 602 56 56 THR H H 8.430 . 1 603 56 56 THR HA H 4.623 . 1 604 56 56 THR HB H 4.550 . 1 605 56 56 THR HG2 H 1.534 . 1 606 56 56 THR C C 178.543 . 1 607 56 56 THR CA C 62.303 . 1 608 56 56 THR CB C 70.506 . 1 609 56 56 THR CG2 C 25.283 . 1 610 56 56 THR N N 117.368 . 1 611 57 57 ARG H H 7.954 . 1 612 57 57 ARG HA H 4.165 . 1 613 57 57 ARG HB2 H 2.070 . 2 614 57 57 ARG HB3 H 1.891 . 2 615 57 57 ARG HD2 H 3.212 . 2 616 57 57 ARG HD3 H 3.212 . 2 617 57 57 ARG HG2 H 1.723 . 2 618 57 57 ARG HG3 H 1.723 . 2 619 57 57 ARG C C 177.143 . 1 620 57 57 ARG CA C 59.519 . 1 621 57 57 ARG CB C 30.222 . 1 622 57 57 ARG CD C 43.516 . 1 623 57 57 ARG CG C 26.339 . 1 624 57 57 ARG N N 123.477 . 1 625 58 58 ASP H H 7.966 . 1 626 58 58 ASP HA H 4.367 . 1 627 58 58 ASP HB2 H 3.068 . 2 628 58 58 ASP HB3 H 2.644 . 2 629 58 58 ASP C C 175.387 . 1 630 58 58 ASP CA C 54.027 . 1 631 58 58 ASP CB C 39.774 . 1 632 58 58 ASP N N 115.030 . 1 633 59 59 ARG H H 8.331 . 1 634 59 59 ARG HA H 3.807 . 1 635 59 59 ARG HB2 H 2.151 . 2 636 59 59 ARG HB3 H 2.375 . 2 637 59 59 ARG HD2 H 3.326 . 2 638 59 59 ARG HD3 H 3.194 . 2 639 59 59 ARG HG2 H 1.760 . 2 640 59 59 ARG HG3 H 1.643 . 2 641 59 59 ARG C C 176.024 . 1 642 59 59 ARG CA C 57.015 . 1 643 59 59 ARG CB C 26.671 . 1 644 59 59 ARG CD C 42.762 . 1 645 59 59 ARG CG C 26.791 . 1 646 59 59 ARG N N 112.412 . 1 647 60 60 LYS H H 8.062 . 1 648 60 60 LYS HA H 4.107 . 1 649 60 60 LYS HB2 H 1.960 . 2 650 60 60 LYS HB3 H 1.737 . 2 651 60 60 LYS HD2 H 1.571 . 2 652 60 60 LYS HD3 H 1.571 . 2 653 60 60 LYS HE2 H 2.929 . 2 654 60 60 LYS HE3 H 2.929 . 2 655 60 60 LYS HG2 H 1.272 . 2 656 60 60 LYS HG3 H 1.273 . 2 657 60 60 LYS C C 178.445 . 1 658 60 60 LYS CA C 58.539 . 1 659 60 60 LYS CB C 33.936 . 1 660 60 60 LYS CD C 28.905 . 1 661 60 60 LYS CE C 42.253 . 1 662 60 60 LYS CG C 25.932 . 1 663 60 60 LYS N N 115.493 . 1 664 61 61 GLN H H 7.697 . 1 665 61 61 GLN HA H 4.989 . 1 666 61 61 GLN HB2 H 1.515 . 2 667 61 61 GLN HB3 H 2.044 . 2 668 61 61 GLN HG2 H 2.056 . 2 669 61 61 GLN HG3 H 2.056 . 2 670 61 61 GLN C C 173.182 . 1 671 61 61 GLN CA C 55.041 . 1 672 61 61 GLN CB C 34.058 . 1 673 61 61 GLN CG C 34.104 . 1 674 61 61 GLN N N 117.171 . 1 675 62 62 VAL H H 8.740 . 1 676 62 62 VAL HA H 5.120 . 1 677 62 62 VAL HB H 1.655 . 1 678 62 62 VAL HG1 H 0.719 . 1 679 62 62 VAL HG2 H 0.688 . 1 680 62 62 VAL C C 174.163 . 1 681 62 62 VAL CA C 59.565 . 1 682 62 62 VAL CB C 34.431 . 1 683 62 62 VAL CG1 C 21.556 . 1 684 62 62 VAL CG2 C 22.807 . 1 685 62 62 VAL N N 121.054 . 1 686 63 63 PHE H H 8.982 . 1 687 63 63 PHE HA H 4.950 . 1 688 63 63 PHE HB2 H 3.128 . 2 689 63 63 PHE HB3 H 2.314 . 2 690 63 63 PHE HD1 H 7.221 . 2 691 63 63 PHE HD2 H 7.221 . 2 692 63 63 PHE HE1 H 6.994 . 2 693 63 63 PHE HE2 H 6.994 . 2 694 63 63 PHE C C 174.955 . 1 695 63 63 PHE CA C 56.253 . 1 696 63 63 PHE CB C 42.096 . 1 697 63 63 PHE CD1 C 132.217 . 2 698 63 63 PHE CD2 C 132.217 . 2 699 63 63 PHE CE1 C 130.548 . 2 700 63 63 PHE CE2 C 130.548 . 2 701 63 63 PHE N N 122.963 . 1 702 64 64 ARG H H 9.458 . 1 703 64 64 ARG HA H 4.413 . 1 704 64 64 ARG HB2 H 1.992 . 2 705 64 64 ARG HB3 H 1.660 . 2 706 64 64 ARG HD2 H 3.319 . 2 707 64 64 ARG HD3 H 3.319 . 2 708 64 64 ARG HG2 H 1.980 . 2 709 64 64 ARG HG3 H 1.980 . 2 710 64 64 ARG C C 173.503 . 1 711 64 64 ARG CA C 55.470 . 1 712 64 64 ARG CB C 32.031 . 1 713 64 64 ARG CD C 43.222 . 1 714 64 64 ARG CG C 26.840 . 1 715 64 64 ARG N N 121.530 . 1 716 65 65 ILE H H 7.928 . 1 717 65 65 ILE HA H 4.303 . 1 718 65 65 ILE HB H 1.457 . 1 719 65 65 ILE HD1 H 0.596 . 1 720 65 65 ILE HG12 H 1.416 . 2 721 65 65 ILE HG13 H 1.417 . 2 722 65 65 ILE HG2 H 0.520 . 1 723 65 65 ILE C C 175.280 . 1 724 65 65 ILE CA C 60.832 . 1 725 65 65 ILE CB C 39.728 . 1 726 65 65 ILE CD1 C 14.046 . 1 727 65 65 ILE CG1 C 28.271 . 1 728 65 65 ILE CG2 C 17.817 . 1 729 65 65 ILE N N 118.749 . 1 730 66 66 GLU H H 8.509 . 1 731 66 66 GLU HA H 4.681 . 1 732 66 66 GLU HB2 H 1.926 . 2 733 66 66 GLU HB3 H 1.745 . 2 734 66 66 GLU HG2 H 2.161 . 2 735 66 66 GLU HG3 H 2.161 . 2 736 66 66 GLU C C 175.857 . 1 737 66 66 GLU CA C 54.877 . 1 738 66 66 GLU CB C 32.218 . 1 739 66 66 GLU CG C 36.091 . 1 740 66 66 GLU N N 127.959 . 1 741 67 67 ASP H H 9.448 . 1 742 67 67 ASP HA H 4.258 . 1 743 67 67 ASP HB2 H 2.925 . 2 744 67 67 ASP HB3 H 2.563 . 2 745 67 67 ASP C C 175.418 . 1 746 67 67 ASP CA C 55.852 . 1 747 67 67 ASP CB C 39.486 . 1 748 67 67 ASP N N 128.873 . 1 749 68 68 SER H H 8.466 . 1 750 68 68 SER HA H 3.731 . 1 751 68 68 SER HB2 H 3.978 . 2 752 68 68 SER HB3 H 4.244 . 2 753 68 68 SER C C 172.612 . 1 754 68 68 SER CA C 60.896 . 1 755 68 68 SER CB C 62.913 . 1 756 68 68 SER N N 105.808 . 1 757 69 69 ILE H H 7.886 . 1 758 69 69 ILE HA H 4.602 . 1 759 69 69 ILE HB H 2.039 . 1 760 69 69 ILE HD1 H 0.808 . 1 761 69 69 ILE HG12 H 1.504 . 2 762 69 69 ILE HG13 H 1.176 . 2 763 69 69 ILE HG2 H 0.907 . 1 764 69 69 ILE CA C 57.352 . 1 765 69 69 ILE CB C 39.340 . 1 766 69 69 ILE CD1 C 11.893 . 1 767 69 69 ILE CG1 C 26.672 . 1 768 69 69 ILE CG2 C 16.904 . 1 769 69 69 ILE N N 122.862 . 1 770 70 70 PRO HA H 4.550 . 1 771 70 70 PRO HB2 H 1.791 . 2 772 70 70 PRO HB3 H 1.666 . 2 773 70 70 PRO HD2 H 3.881 . 2 774 70 70 PRO HD3 H 3.709 . 2 775 70 70 PRO HG2 H 2.027 . 2 776 70 70 PRO HG3 H 2.027 . 2 777 70 70 PRO C C 175.567 . 1 778 70 70 PRO CA C 62.403 . 1 779 70 70 PRO CB C 32.100 . 1 780 70 70 PRO CD C 50.882 . 1 781 70 70 PRO CG C 26.908 . 1 782 71 71 VAL H H 8.850 . 1 783 71 71 VAL HA H 4.083 . 1 784 71 71 VAL HB H 2.225 . 1 785 71 71 VAL HG1 H 0.945 . 1 786 71 71 VAL HG2 H 0.878 . 1 787 71 71 VAL C C 176.104 . 1 788 71 71 VAL CA C 62.103 . 1 789 71 71 VAL CB C 30.060 . 1 790 71 71 VAL CG1 C 21.834 . 1 791 71 71 VAL CG2 C 20.627 . 1 792 71 71 VAL N N 126.684 . 1 793 72 72 LEU H H 8.119 . 1 794 72 72 LEU HA H 4.210 . 1 795 72 72 LEU HB2 H 1.507 . 2 796 72 72 LEU HB3 H 1.054 . 2 797 72 72 LEU HD1 H 0.601 . 1 798 72 72 LEU HD2 H 0.084 . 1 799 72 72 LEU HG H 1.134 . 1 800 72 72 LEU C C 174.861 . 1 801 72 72 LEU CA C 53.031 . 1 802 72 72 LEU CB C 40.225 . 1 803 72 72 LEU CD1 C 25.667 . 1 804 72 72 LEU CD2 C 23.098 . 1 805 72 72 LEU CG C 26.297 . 1 806 72 72 LEU N N 127.870 . 1 807 73 73 LEU H H 6.772 . 1 808 73 73 LEU HA H 4.814 . 1 809 73 73 LEU HB2 H 1.717 . 2 810 73 73 LEU HB3 H 1.378 . 2 811 73 73 LEU HD1 H 0.913 . 1 812 73 73 LEU HD2 H 0.946 . 1 813 73 73 LEU HG H 1.599 . 1 814 73 73 LEU CA C 51.591 . 1 815 73 73 LEU CB C 42.970 . 1 816 73 73 LEU CD1 C 25.380 . 1 817 73 73 LEU CD2 C 23.270 . 1 818 73 73 LEU CG C 26.953 . 1 819 73 73 LEU N N 120.547 . 1 820 74 74 PRO HA H 4.194 . 1 821 74 74 PRO HB2 H 2.376 . 2 822 74 74 PRO HB3 H 2.035 . 2 823 74 74 PRO HD2 H 3.873 . 2 824 74 74 PRO HD3 H 4.010 . 2 825 74 74 PRO HG2 H 2.314 . 2 826 74 74 PRO HG3 H 1.976 . 2 827 74 74 PRO C C 179.017 . 1 828 74 74 PRO CA C 65.848 . 1 829 74 74 PRO CB C 31.937 . 1 830 74 74 PRO CD C 50.664 . 1 831 74 74 PRO CG C 27.936 . 1 832 75 75 GLU H H 9.706 . 1 833 75 75 GLU HA H 4.055 . 1 834 75 75 GLU HB2 H 2.116 . 2 835 75 75 GLU HB3 H 2.041 . 2 836 75 75 GLU HG2 H 2.402 . 2 837 75 75 GLU HG3 H 2.212 . 2 838 75 75 GLU C C 174.975 . 1 839 75 75 GLU CA C 59.493 . 1 840 75 75 GLU CB C 29.110 . 1 841 75 75 GLU CG C 36.451 . 1 842 75 75 GLU N N 116.655 . 1 843 76 76 GLU H H 7.338 . 1 844 76 76 GLU HA H 4.431 . 1 845 76 76 GLU HB2 H 2.499 . 2 846 76 76 GLU HB3 H 1.763 . 2 847 76 76 GLU HG2 H 2.208 . 2 848 76 76 GLU HG3 H 2.083 . 2 849 76 76 GLU C C 176.167 . 1 850 76 76 GLU CA C 54.823 . 1 851 76 76 GLU CB C 29.794 . 1 852 76 76 GLU CG C 36.040 . 1 853 76 76 GLU N N 112.340 . 1 854 77 77 ALA H H 7.153 . 1 855 77 77 ALA HA H 3.838 . 1 856 77 77 ALA HB H 0.962 . 1 857 77 77 ALA C C 176.350 . 1 858 77 77 ALA CA C 52.040 . 1 859 77 77 ALA CB C 20.390 . 1 860 77 77 ALA N N 123.408 . 1 861 78 78 ILE H H 8.701 . 1 862 78 78 ILE HA H 4.055 . 1 863 78 78 ILE HB H 1.325 . 1 864 78 78 ILE HD1 H 0.628 . 1 865 78 78 ILE HG12 H 1.639 . 2 866 78 78 ILE HG13 H 1.639 . 2 867 78 78 ILE HG2 H 0.396 . 1 868 78 78 ILE C C 175.027 . 1 869 78 78 ILE CA C 60.295 . 1 870 78 78 ILE CB C 41.312 . 1 871 78 78 ILE CD1 C 13.816 . 1 872 78 78 ILE CG1 C 28.001 . 1 873 78 78 ILE CG2 C 16.989 . 1 874 78 78 ILE N N 119.048 . 1 875 79 79 ALA H H 9.104 . 1 876 79 79 ALA HA H 4.755 . 1 877 79 79 ALA HB H 1.485 . 1 878 79 79 ALA C C 179.763 . 1 879 79 79 ALA CA C 51.863 . 1 880 79 79 ALA CB C 18.493 . 1 881 79 79 ALA N N 130.917 . 1 882 80 80 THR H H 8.052 . 1 883 80 80 THR HA H 3.391 . 1 884 80 80 THR HB H 3.122 . 1 885 80 80 THR HG2 H 0.404 . 1 886 80 80 THR C C 177.152 . 1 887 80 80 THR CA C 63.389 . 1 888 80 80 THR CB C 68.191 . 1 889 80 80 THR CG2 C 22.387 . 1 890 80 80 THR N N 115.882 . 1 891 81 81 ILE H H 8.325 . 1 892 81 81 ILE HA H 4.134 . 1 893 81 81 ILE HB H 1.942 . 1 894 81 81 ILE HD1 H 0.893 . 1 895 81 81 ILE HG12 H 1.431 . 2 896 81 81 ILE HG13 H 1.264 . 2 897 81 81 ILE HG2 H 0.840 . 1 898 81 81 ILE C C 175.118 . 1 899 81 81 ILE CA C 62.011 . 1 900 81 81 ILE CB C 37.813 . 1 901 81 81 ILE CD1 C 14.132 . 1 902 81 81 ILE CG1 C 28.454 . 1 903 81 81 ILE CG2 C 17.246 . 1 904 81 81 ILE N N 121.883 . 1 905 82 82 GLN H H 6.527 . 1 906 82 82 GLN HA H 4.313 . 1 907 82 82 GLN HB2 H 2.218 . 2 908 82 82 GLN HB3 H 2.024 . 2 909 82 82 GLN HE21 H 7.562 . 2 910 82 82 GLN HE22 H 6.969 . 2 911 82 82 GLN HG2 H 2.417 . 2 912 82 82 GLN HG3 H 2.417 . 2 913 82 82 GLN C C 174.781 . 1 914 82 82 GLN CA C 55.990 . 1 915 82 82 GLN CB C 30.708 . 1 916 82 82 GLN CG C 33.796 . 1 917 82 82 GLN N N 115.863 . 1 918 82 82 GLN NE2 N 113.083 . 1 919 83 83 ILE H H 7.773 . 1 920 83 83 ILE HA H 3.869 . 1 921 83 83 ILE HB H 2.127 . 1 922 83 83 ILE HD1 H 0.580 . 1 923 83 83 ILE HG12 H 1.180 . 2 924 83 83 ILE HG13 H 0.983 . 2 925 83 83 ILE HG2 H 0.886 . 1 926 83 83 ILE C C 174.775 . 1 927 83 83 ILE CA C 59.628 . 1 928 83 83 ILE CB C 37.038 . 1 929 83 83 ILE CD1 C 14.780 . 1 930 83 83 ILE CG1 C 27.112 . 1 931 83 83 ILE CG2 C 17.808 . 1 932 83 83 ILE N N 121.948 . 1 933 84 84 ALA H H 8.742 . 1 934 84 84 ALA HA H 4.125 . 1 935 84 84 ALA HB H 1.335 . 1 936 84 84 ALA C C 178.443 . 1 937 84 84 ALA CA C 53.515 . 1 938 84 84 ALA CB C 18.246 . 1 939 84 84 ALA N N 132.032 . 1 940 85 85 ASN H H 9.030 . 1 941 85 85 ASN HA H 4.312 . 1 942 85 85 ASN HB2 H 2.863 . 2 943 85 85 ASN HB3 H 2.863 . 2 944 85 85 ASN HD21 H 7.635 . 2 945 85 85 ASN HD22 H 6.928 . 2 946 85 85 ASN C C 174.199 . 1 947 85 85 ASN CA C 53.794 . 1 948 85 85 ASN CB C 37.265 . 1 949 85 85 ASN N N 114.876 . 1 950 85 85 ASN ND2 N 114.118 . 1 951 86 86 PHE H H 7.746 . 1 952 86 86 PHE HA H 4.200 . 1 953 86 86 PHE HB2 H 3.146 . 2 954 86 86 PHE HB3 H 2.996 . 2 955 86 86 PHE HD1 H 7.141 . 2 956 86 86 PHE HD2 H 7.141 . 2 957 86 86 PHE CA C 57.211 . 1 958 86 86 PHE CB C 39.435 . 1 959 86 86 PHE CD1 C 132.191 . 2 960 86 86 PHE CD2 C 132.191 . 2 961 86 86 PHE N N 121.694 . 1 962 87 87 PRO HA H 4.310 . 1 963 87 87 PRO HB2 H 1.994 . 2 964 87 87 PRO HB3 H 1.718 . 2 965 87 87 PRO HD2 H 3.375 . 2 966 87 87 PRO HD3 H 2.120 . 2 967 87 87 PRO HG2 H 1.491 . 2 968 87 87 PRO HG3 H 1.245 . 2 969 87 87 PRO C C 175.623 . 1 970 87 87 PRO CA C 62.938 . 1 971 87 87 PRO CB C 31.392 . 1 972 87 87 PRO CD C 50.021 . 1 973 87 87 PRO CG C 27.133 . 1 974 88 88 ASP H H 8.355 . 1 975 88 88 ASP HA H 4.506 . 1 976 88 88 ASP HB2 H 2.678 . 2 977 88 88 ASP HB3 H 2.678 . 2 978 88 88 ASP C C 175.807 . 1 979 88 88 ASP CA C 54.149 . 1 980 88 88 ASP CB C 41.323 . 1 981 88 88 ASP N N 122.480 . 1 982 89 89 LYS H H 8.278 . 1 983 89 89 LYS HA H 4.233 . 1 984 89 89 LYS HB2 H 1.755 . 2 985 89 89 LYS HB3 H 1.613 . 2 986 89 89 LYS HD2 H 1.646 . 2 987 89 89 LYS HD3 H 1.646 . 2 988 89 89 LYS HE2 H 2.972 . 2 989 89 89 LYS HE3 H 2.972 . 2 990 89 89 LYS HG2 H 1.328 . 2 991 89 89 LYS HG3 H 1.328 . 2 992 89 89 LYS C C 175.780 . 1 993 89 89 LYS CA C 56.162 . 1 994 89 89 LYS CB C 33.479 . 1 995 89 89 LYS CD C 29.162 . 1 996 89 89 LYS CE C 42.103 . 1 997 89 89 LYS CG C 24.654 . 1 998 89 89 LYS N N 119.985 . 1 999 90 90 LEU H H 8.308 . 1 1000 90 90 LEU HA H 4.280 . 1 1001 90 90 LEU HB2 H 1.471 . 2 1002 90 90 LEU HB3 H 1.472 . 2 1003 90 90 LEU C C 176.912 . 1 1004 90 90 LEU CA C 54.975 . 1 1005 90 90 LEU CB C 42.308 . 1 1006 90 90 LEU N N 123.806 . 1 1007 91 91 GLU H H 8.386 . 1 1008 91 91 GLU HA H 4.185 . 1 1009 91 91 GLU HB2 H 1.831 . 2 1010 91 91 GLU HB3 H 1.833 . 2 1011 91 91 GLU C C 175.990 . 1 1012 91 91 GLU CA C 56.409 . 1 1013 91 91 GLU CB C 30.427 . 1 1014 91 91 GLU N N 122.272 . 1 1015 92 92 HIS H H 8.386 . 1 1016 92 92 HIS N N 120.494 . 1 stop_ save_