data_15353 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of Bordetella bronchiseptica protein BB2007: Northeast Structural Genomics Consortium Target BoR54 ; _BMRB_accession_number 15353 _BMRB_flat_file_name bmr15353.str _Entry_type original _Submission_date 2007-06-29 _Accession_date 2007-06-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eletsky Alexander . . 2 Sukumaran Dinesh . . 3 Wu Yibing . . 4 Singarapu Kiran . . 5 Parish David . . 6 Xu Duanxiang . . 7 Wang Dongyan . . 8 Nwosu Chioma . . 9 Cunningham Kellie . . 10 Xiao Rong . . 11 Liu Jinfeng . . 12 Baran Michael C. . 13 Swapna Gurla V.T. . 14 Acton Thomas B. . 15 Rost Burkhard . . 16 Montelione Gaetano T. . 17 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 366 "13C chemical shifts" 262 "15N chemical shifts" 65 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-08-10 original author . stop_ _Original_release_date 2007-08-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Solution Structure of Bordetella bronchiseptica protein BB2007' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eletsky Alexander . . 2 Szyperski Thomas . . stop_ _Journal_abbreviation 'Proteins: Struct. Funct. Genet.' _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 BoR54 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BoR54 $BoR54 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_BoR54 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BoR54 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; MESRLLDILVCPVCKGRLEF QRAQAELVCNADRLAFPVRD GVPIMLEAEARSLDAEAPAQ PSLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 SER 4 ARG 5 LEU 6 LEU 7 ASP 8 ILE 9 LEU 10 VAL 11 CYS 12 PRO 13 VAL 14 CYS 15 LYS 16 GLY 17 ARG 18 LEU 19 GLU 20 PHE 21 GLN 22 ARG 23 ALA 24 GLN 25 ALA 26 GLU 27 LEU 28 VAL 29 CYS 30 ASN 31 ALA 32 ASP 33 ARG 34 LEU 35 ALA 36 PHE 37 PRO 38 VAL 39 ARG 40 ASP 41 GLY 42 VAL 43 PRO 44 ILE 45 MET 46 LEU 47 GLU 48 ALA 49 GLU 50 ALA 51 ARG 52 SER 53 LEU 54 ASP 55 ALA 56 GLU 57 ALA 58 PRO 59 ALA 60 GLN 61 PRO 62 SER 63 LEU 64 GLU 65 HIS 66 HIS 67 HIS 68 HIS 69 HIS 70 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 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 2JS4 "Solution Nmr Structure Of Bordetella Bronchiseptica Protein Bb2007. Northeast Structural Genomics Consortium Target Bor54" 100.00 70 100.00 100.00 2.17e-41 DBJ BAO68634 "hypothetical protein BBS798_1908 [Bordetella bronchiseptica]" 88.57 62 100.00 100.00 4.62e-35 EMBL CAE32504 "conserved hypothetical protein [Bordetella bronchiseptica RB50]" 88.57 62 100.00 100.00 4.62e-35 EMBL CAE37856 "conserved hypothetical protein [Bordetella parapertussis]" 88.57 62 100.00 100.00 4.62e-35 EMBL CAE43042 "conserved hypothetical protein [Bordetella pertussis Tohama I]" 88.57 62 100.00 100.00 4.62e-35 EMBL CCJ49220 "conserved hypothetical protein [Bordetella parapertussis Bpp5]" 88.57 62 100.00 100.00 4.62e-35 EMBL CCJ53426 "conserved hypothetical protein [Bordetella bronchiseptica 253]" 88.57 62 98.39 98.39 1.28e-34 GB AEE67977 "hypothetical protein BPTD_2723 [Bordetella pertussis CS]" 88.57 62 100.00 100.00 4.62e-35 GB AIW91550 "hypothetical protein B1917_1085 [Bordetella pertussis B1917]" 88.57 62 100.00 100.00 4.62e-35 GB AIW96536 "hypothetical protein B1920_2781 [Bordetella pertussis B1920]" 88.57 62 100.00 100.00 4.62e-35 GB AJB27190 "hypothetical protein Q425_26090 [Bordetella pertussis 137]" 88.57 62 100.00 100.00 4.62e-35 GB ALH48601 "hypothetical protein B1838_1087 [Bordetella pertussis]" 88.57 62 100.00 100.00 4.62e-35 REF NP_881371 "hypothetical protein BP2767 [Bordetella pertussis Tohama I]" 88.57 62 100.00 100.00 4.62e-35 REF WP_003812895 "MULTISPECIES: hypothetical protein [Bordetella]" 88.57 62 100.00 100.00 4.62e-35 REF WP_015064092 "hypothetical protein [Bordetella bronchiseptica]" 88.57 62 98.39 98.39 1.28e-34 REF WP_057688422 "hypothetical protein [Bordetella pertussis]" 62.86 60 100.00 100.00 6.65e-21 REF YP_006895834 "hypothetical protein BN117_1887 [Bordetella parapertussis Bpp5]" 88.57 62 100.00 100.00 4.62e-35 SP Q7VVB1 "RecName: Full=UPF0434 protein BP2767" 88.57 62 100.00 100.00 4.62e-35 SP Q7W7F8 "RecName: Full=UPF0434 protein BPP2562" 88.57 62 100.00 100.00 4.62e-35 SP Q7WKU6 "RecName: Full=UPF0434 protein BB2007" 88.57 62 100.00 100.00 4.62e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $BoR54 . 518 Bacteria . Bordetella bronchiseptica BB2007 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 $BoR54 'recombinant technology' . Escherichia coli XL10 pET21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC _Saveframe_category sample _Sample_type solution _Details '100%N15 100%C13' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BoR54 1.3 mM '[U-100% 13C; U-100% 15N]' NaN3 0.02 % 'natural abundance' DTT 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' NaCl 100 mM 'natural abundance' MES 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % . stop_ save_ save_NC5 _Saveframe_category sample _Sample_type solution _Details '100%N15 5%C13' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BoR54 0.8 mM '[U-5% 13C; U-100% 15N]' NaN3 0.02 % 'natural abundance' DTT 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' NaCl 100 mM 'natural abundance' MES 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_PROSA _Saveframe_category software _Name PROSA _Version 6.0.2 loop_ _Vendor _Address _Electronic_address Guntert . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'R. Keller' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CSI _Saveframe_category software _Name CSI _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Brian Sykes' . . 'David Wishart' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' 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_AutoStructure _Saveframe_category software _Name AutoStruct _Version 2.0.0 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 1.15.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_750 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NC save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $NC save_ save_3D_(H)CCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $NC save_ save_3D_(H)CCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-COSY' _Sample_label $NC save_ save_3D_1H-13C,15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C,15N NOESY' _Sample_label $NC save_ save_3D_(H)CCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-COSY' _Sample_label $NC save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC5 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.115 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D (H)CCH-TOCSY' '3D (H)CCH-COSY' '3D 1H-13C,15N NOESY' stop_ loop_ _Sample_label $NC stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name BoR54 _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 4.537 0.02 1 2 1 1 MET HB2 H 2.652 0.02 2 3 1 1 MET HB3 H 2.652 0.02 2 4 1 1 MET C C 176.533 0.1 1 5 1 1 MET CA C 54.666 0.1 1 6 1 1 MET CB C 40.858 0.1 1 7 2 2 GLU H H 8.016 0.02 1 8 2 2 GLU HA H 4.400 0.02 1 9 2 2 GLU HB2 H 1.963 0.02 2 10 2 2 GLU HB3 H 2.119 0.02 2 11 2 2 GLU HG2 H 2.285 0.02 2 12 2 2 GLU HG3 H 2.285 0.02 2 13 2 2 GLU C C 176.388 0.1 1 14 2 2 GLU CA C 56.307 0.1 1 15 2 2 GLU CB C 30.354 0.1 1 16 2 2 GLU CG C 36.235 0.1 1 17 2 2 GLU N N 120.226 0.1 1 18 3 3 SER H H 8.676 0.02 1 19 3 3 SER HA H 4.292 0.02 1 20 3 3 SER HB2 H 3.874 0.02 2 21 3 3 SER HB3 H 3.874 0.02 2 22 3 3 SER C C 175.317 0.1 1 23 3 3 SER CA C 59.691 0.1 1 24 3 3 SER CB C 63.358 0.1 1 25 3 3 SER N N 119.040 0.1 1 26 4 4 ARG H H 8.578 0.02 1 27 4 4 ARG HA H 4.431 0.02 1 28 4 4 ARG HB2 H 1.880 0.02 2 29 4 4 ARG HB3 H 1.821 0.02 2 30 4 4 ARG HD2 H 3.200 0.02 2 31 4 4 ARG HD3 H 3.200 0.02 2 32 4 4 ARG HG2 H 1.624 0.02 2 33 4 4 ARG HG3 H 1.624 0.02 2 34 4 4 ARG CA C 57.094 0.1 1 35 4 4 ARG CB C 30.227 0.1 1 36 4 4 ARG CD C 43.202 0.1 1 37 4 4 ARG CG C 27.031 0.1 1 38 4 4 ARG N N 122.380 0.1 1 39 6 6 LEU H H 7.812 0.02 1 40 6 6 LEU HA H 4.095 0.02 1 41 6 6 LEU HB2 H 1.477 0.02 2 42 6 6 LEU HB3 H 1.614 0.02 2 43 6 6 LEU HD1 H 0.742 0.02 1 44 6 6 LEU HD2 H 0.684 0.02 1 45 6 6 LEU HG H 1.549 0.02 1 46 6 6 LEU CA C 56.035 0.1 1 47 6 6 LEU CB C 41.575 0.1 1 48 6 6 LEU CD1 C 25.035 0.1 1 49 6 6 LEU CD2 C 23.444 0.1 1 50 6 6 LEU CG C 27.000 0.1 1 51 6 6 LEU N N 118.025 0.1 1 52 7 7 ASP H H 7.788 0.02 1 53 7 7 ASP HA H 4.582 0.02 1 54 7 7 ASP HB2 H 2.722 0.02 2 55 7 7 ASP HB3 H 2.722 0.02 2 56 7 7 ASP CA C 55.416 0.1 1 57 7 7 ASP CB C 41.393 0.1 1 58 7 7 ASP N N 116.751 0.1 1 59 8 8 ILE H H 7.464 0.02 1 60 8 8 ILE HA H 4.338 0.02 1 61 8 8 ILE HB H 1.947 0.02 1 62 8 8 ILE HD1 H 0.826 0.02 1 63 8 8 ILE HG12 H 1.200 0.02 2 64 8 8 ILE HG13 H 1.393 0.02 2 65 8 8 ILE HG2 H 0.857 0.02 1 66 8 8 ILE CA C 60.983 0.1 1 67 8 8 ILE CB C 39.137 0.1 1 68 8 8 ILE CD1 C 13.500 0.1 1 69 8 8 ILE CG1 C 26.902 0.1 1 70 8 8 ILE CG2 C 17.742 0.1 1 71 8 8 ILE N N 114.842 0.1 1 72 9 9 LEU H H 7.854 0.02 1 73 9 9 LEU HA H 4.397 0.02 1 74 9 9 LEU HB2 H 1.636 0.02 1 75 9 9 LEU HB3 H 1.249 0.02 1 76 9 9 LEU HD1 H 0.771 0.02 1 77 9 9 LEU HD2 H 0.766 0.02 1 78 9 9 LEU HG H 1.707 0.02 1 79 9 9 LEU C C 176.017 0.1 1 80 9 9 LEU CA C 54.544 0.1 1 81 9 9 LEU CB C 42.869 0.1 1 82 9 9 LEU CD1 C 26.248 0.1 1 83 9 9 LEU CD2 C 23.227 0.1 1 84 9 9 LEU CG C 26.440 0.1 1 85 10 10 VAL H H 7.601 0.02 1 86 10 10 VAL HA H 4.568 0.02 1 87 10 10 VAL HB H 1.776 0.02 1 88 10 10 VAL HG1 H 0.683 0.02 1 89 10 10 VAL HG2 H 0.640 0.02 1 90 10 10 VAL C C 174.740 0.1 1 91 10 10 VAL CA C 58.697 0.1 1 92 10 10 VAL CB C 34.858 0.1 1 93 10 10 VAL CG1 C 21.379 0.1 1 94 10 10 VAL CG2 C 18.488 0.1 1 95 10 10 VAL N N 115.113 0.1 1 96 11 11 CYS H H 9.030 0.02 1 97 11 11 CYS HA H 4.064 0.02 1 98 11 11 CYS HB2 H 2.548 0.02 2 99 11 11 CYS HB3 H 3.180 0.02 2 100 11 11 CYS CA C 56.774 0.1 1 101 11 11 CYS CB C 30.690 0.1 1 102 11 11 CYS N N 125.830 0.1 1 103 12 12 PRO HA H 4.387 0.02 1 104 12 12 PRO HB2 H 2.016 0.02 2 105 12 12 PRO HB3 H 2.287 0.02 2 106 12 12 PRO HD2 H 3.781 0.02 2 107 12 12 PRO HD3 H 3.253 0.02 2 108 12 12 PRO HG2 H 1.727 0.02 2 109 12 12 PRO HG3 H 1.727 0.02 2 110 12 12 PRO C C 177.006 0.1 1 111 12 12 PRO CA C 64.188 0.1 1 112 12 12 PRO CB C 32.047 0.1 1 113 12 12 PRO CD C 50.378 0.1 1 114 12 12 PRO CG C 27.328 0.1 1 115 13 13 VAL H H 9.158 0.02 1 116 13 13 VAL HA H 3.883 0.02 1 117 13 13 VAL HB H 2.297 0.02 1 118 13 13 VAL HG1 H 0.841 0.02 1 119 13 13 VAL HG2 H 0.897 0.02 1 120 13 13 VAL C C 177.355 0.1 1 121 13 13 VAL CA C 65.570 0.1 1 122 13 13 VAL CB C 31.901 0.1 1 123 13 13 VAL CG1 C 21.353 0.1 1 124 13 13 VAL CG2 C 21.294 0.1 1 125 13 13 VAL N N 123.786 0.1 1 126 14 14 CYS H H 8.105 0.02 1 127 14 14 CYS HA H 4.854 0.02 1 128 14 14 CYS HB2 H 3.031 0.02 2 129 14 14 CYS HB3 H 3.345 0.02 2 130 14 14 CYS C C 177.089 0.1 1 131 14 14 CYS CA C 58.828 0.1 1 132 14 14 CYS CB C 31.148 0.1 1 133 14 14 CYS N N 117.692 0.1 1 134 15 15 LYS H H 8.118 0.02 1 135 15 15 LYS HA H 4.222 0.02 1 136 15 15 LYS HB2 H 1.994 0.02 2 137 15 15 LYS HB3 H 2.208 0.02 2 138 15 15 LYS HD2 H 1.661 0.02 2 139 15 15 LYS HD3 H 1.520 0.02 2 140 15 15 LYS HE2 H 2.937 0.02 2 141 15 15 LYS HE3 H 2.937 0.02 2 142 15 15 LYS HG2 H 1.392 0.02 2 143 15 15 LYS HG3 H 1.240 0.02 2 144 15 15 LYS C C 175.626 0.1 1 145 15 15 LYS CA C 57.522 0.1 1 146 15 15 LYS CB C 28.598 0.1 1 147 15 15 LYS CD C 28.385 0.1 1 148 15 15 LYS CE C 42.573 0.1 1 149 15 15 LYS CG C 25.163 0.1 1 150 15 15 LYS N N 118.410 0.1 1 151 16 16 GLY H H 9.361 0.02 1 152 16 16 GLY HA2 H 4.230 0.02 1 153 16 16 GLY HA3 H 3.954 0.02 1 154 16 16 GLY C C 173.050 0.1 1 155 16 16 GLY CA C 43.248 0.1 1 156 16 16 GLY N N 112.351 0.1 1 157 17 17 ARG H H 8.201 0.02 1 158 17 17 ARG HA H 4.378 0.02 1 159 17 17 ARG HB2 H 1.841 0.02 2 160 17 17 ARG HB3 H 1.841 0.02 2 161 17 17 ARG HD2 H 3.251 0.02 2 162 17 17 ARG HD3 H 3.251 0.02 2 163 17 17 ARG HG2 H 1.758 0.02 2 164 17 17 ARG HG3 H 1.758 0.02 2 165 17 17 ARG C C 176.903 0.1 1 166 17 17 ARG CA C 56.443 0.1 1 167 17 17 ARG CB C 30.890 0.1 1 168 17 17 ARG CD C 43.274 0.1 1 169 17 17 ARG CG C 27.316 0.1 1 170 17 17 ARG N N 117.281 0.1 1 171 18 18 LEU H H 8.744 0.02 1 172 18 18 LEU HA H 4.834 0.02 1 173 18 18 LEU HB2 H 1.627 0.02 1 174 18 18 LEU HB3 H 1.168 0.02 1 175 18 18 LEU HD1 H 0.545 0.02 1 176 18 18 LEU HD2 H 0.795 0.02 1 177 18 18 LEU HG H 1.524 0.02 1 178 18 18 LEU C C 175.976 0.1 1 179 18 18 LEU CA C 53.183 0.1 1 180 18 18 LEU CB C 45.131 0.1 1 181 18 18 LEU CD1 C 26.780 0.1 1 182 18 18 LEU CD2 C 24.288 0.1 1 183 18 18 LEU CG C 27.075 0.1 1 184 18 18 LEU N N 123.970 0.1 1 185 19 19 GLU H H 8.684 0.02 1 186 19 19 GLU HA H 4.722 0.02 1 187 19 19 GLU HB2 H 1.930 0.02 2 188 19 19 GLU HB3 H 2.072 0.02 2 189 19 19 GLU HG2 H 2.165 0.02 2 190 19 19 GLU HG3 H 2.302 0.02 2 191 19 19 GLU C C 175.976 0.1 1 192 19 19 GLU CA C 54.559 0.1 1 193 19 19 GLU CB C 32.271 0.1 1 194 19 19 GLU CG C 36.218 0.1 1 195 19 19 GLU N N 119.626 0.1 1 196 20 20 PHE H H 9.248 0.02 1 197 20 20 PHE HA H 5.193 0.02 1 198 20 20 PHE HB2 H 2.995 0.02 2 199 20 20 PHE HB3 H 3.148 0.02 2 200 20 20 PHE HD1 H 7.156 0.02 1 201 20 20 PHE HD2 H 7.156 0.02 1 202 20 20 PHE HE1 H 7.272 0.02 1 203 20 20 PHE HE2 H 7.272 0.02 1 204 20 20 PHE C C 174.760 0.1 1 205 20 20 PHE CA C 56.059 0.1 1 206 20 20 PHE CB C 39.360 0.1 1 207 20 20 PHE CD1 C 131.109 0.1 1 208 20 20 PHE CE1 C 129.606 0.1 1 209 20 20 PHE N N 126.248 0.1 1 210 21 21 GLN H H 8.833 0.02 1 211 21 21 GLN HA H 4.477 0.02 1 212 21 21 GLN HB2 H 1.839 0.02 1 213 21 21 GLN HB3 H 2.105 0.02 1 214 21 21 GLN HE21 H 7.268 0.02 2 215 21 21 GLN HE22 H 6.756 0.02 2 216 21 21 GLN HG2 H 2.279 0.02 2 217 21 21 GLN HG3 H 2.372 0.02 2 218 21 21 GLN C C 175.337 0.1 1 219 21 21 GLN CA C 53.888 0.1 1 220 21 21 GLN CB C 28.034 0.1 1 221 21 21 GLN CG C 33.044 0.1 1 222 21 21 GLN N N 129.281 0.1 1 223 21 21 GLN NE2 N 110.696 0.1 1 224 22 22 ARG H H 8.038 0.02 1 225 22 22 ARG HA H 3.288 0.02 1 226 22 22 ARG HB2 H 1.608 0.02 2 227 22 22 ARG HB3 H 1.608 0.02 2 228 22 22 ARG HD2 H 3.176 0.02 2 229 22 22 ARG HD3 H 3.176 0.02 2 230 22 22 ARG HG2 H 1.379 0.02 2 231 22 22 ARG HG3 H 1.499 0.02 2 232 22 22 ARG C C 178.428 0.1 1 233 22 22 ARG CA C 59.149 0.1 1 234 22 22 ARG CB C 29.894 0.1 1 235 22 22 ARG CD C 43.284 0.1 1 236 22 22 ARG CG C 27.098 0.1 1 237 22 22 ARG N N 123.829 0.1 1 238 23 23 ALA H H 8.612 0.02 1 239 23 23 ALA HA H 4.075 0.02 1 240 23 23 ALA HB H 1.387 0.02 1 241 23 23 ALA C C 178.469 0.1 1 242 23 23 ALA CA C 54.533 0.1 1 243 23 23 ALA CB C 17.718 0.1 1 244 23 23 ALA N N 121.091 0.1 1 245 24 24 GLN H H 7.382 0.02 1 246 24 24 GLN HA H 4.243 0.02 1 247 24 24 GLN HB2 H 1.837 0.02 2 248 24 24 GLN HB3 H 2.144 0.02 2 249 24 24 GLN HE21 H 7.545 0.02 1 250 24 24 GLN HE22 H 6.752 0.02 1 251 24 24 GLN HG2 H 2.264 0.02 2 252 24 24 GLN HG3 H 2.264 0.02 2 253 24 24 GLN C C 174.472 0.1 1 254 24 24 GLN CA C 55.693 0.1 1 255 24 24 GLN CB C 29.368 0.1 1 256 24 24 GLN CG C 34.542 0.1 1 257 24 24 GLN N N 113.765 0.1 1 258 24 24 GLN NE2 N 111.288 0.1 1 259 25 25 ALA H H 7.933 0.02 1 260 25 25 ALA HA H 3.947 0.02 1 261 25 25 ALA HB H 1.573 0.02 1 262 25 25 ALA C C 175.193 0.1 1 263 25 25 ALA CA C 53.001 0.1 1 264 25 25 ALA CB C 17.208 0.1 1 265 25 25 ALA N N 121.876 0.1 1 266 26 26 GLU H H 7.424 0.02 1 267 26 26 GLU HA H 5.236 0.02 1 268 26 26 GLU HB2 H 1.642 0.02 2 269 26 26 GLU HB3 H 1.713 0.02 2 270 26 26 GLU HG2 H 2.027 0.02 2 271 26 26 GLU HG3 H 2.326 0.02 2 272 26 26 GLU C C 174.863 0.1 1 273 26 26 GLU CA C 54.290 0.1 1 274 26 26 GLU CB C 35.472 0.1 1 275 26 26 GLU CG C 36.597 0.1 1 276 26 26 GLU N N 113.883 0.1 1 277 27 27 LEU H H 9.355 0.02 1 278 27 27 LEU HA H 5.090 0.02 1 279 27 27 LEU HB2 H 1.443 0.02 1 280 27 27 LEU HB3 H 1.735 0.02 1 281 27 27 LEU HD1 H 0.731 0.02 1 282 27 27 LEU HD2 H 0.705 0.02 1 283 27 27 LEU HG H 1.476 0.02 1 284 27 27 LEU C C 176.017 0.1 1 285 27 27 LEU CA C 53.179 0.1 1 286 27 27 LEU CB C 44.553 0.1 1 287 27 27 LEU CD1 C 27.024 0.1 1 288 27 27 LEU CD2 C 24.788 0.1 1 289 27 27 LEU CG C 27.035 0.1 1 290 27 27 LEU N N 122.333 0.1 1 291 28 28 VAL H H 9.444 0.02 1 292 28 28 VAL HA H 4.893 0.02 1 293 28 28 VAL HB H 2.020 0.02 1 294 28 28 VAL HG1 H 0.790 0.02 1 295 28 28 VAL HG2 H 0.889 0.02 1 296 28 28 VAL C C 176.058 0.1 1 297 28 28 VAL CA C 61.881 0.1 1 298 28 28 VAL CB C 35.354 0.1 1 299 28 28 VAL CG1 C 21.088 0.1 1 300 28 28 VAL CG2 C 21.784 0.1 1 301 28 28 VAL N N 123.465 0.1 1 302 29 29 CYS H H 9.405 0.02 1 303 29 29 CYS HA H 4.855 0.02 1 304 29 29 CYS HB2 H 2.953 0.02 2 305 29 29 CYS HB3 H 3.112 0.02 2 306 29 29 CYS C C 176.532 0.1 1 307 29 29 CYS CA C 57.891 0.1 1 308 29 29 CYS CB C 30.566 0.1 1 309 29 29 CYS N N 128.847 0.1 1 310 30 30 ASN H H 9.199 0.02 1 311 30 30 ASN HA H 4.453 0.02 1 312 30 30 ASN HB2 H 2.757 0.02 2 313 30 30 ASN HB3 H 2.757 0.02 2 314 30 30 ASN HD21 H 7.565 0.02 1 315 30 30 ASN HD22 H 6.920 0.02 1 316 30 30 ASN C C 176.203 0.1 1 317 30 30 ASN CA C 56.116 0.1 1 318 30 30 ASN CB C 38.781 0.1 1 319 30 30 ASN N N 127.791 0.1 1 320 30 30 ASN ND2 N 113.159 0.1 1 321 31 31 ALA H H 8.297 0.02 1 322 31 31 ALA HA H 4.208 0.02 1 323 31 31 ALA HB H 1.469 0.02 1 324 31 31 ALA C C 179.108 0.1 1 325 31 31 ALA CA C 55.261 0.1 1 326 31 31 ALA CB C 19.414 0.1 1 327 31 31 ALA N N 124.783 0.1 1 328 32 32 ASP H H 9.210 0.02 1 329 32 32 ASP HA H 4.717 0.02 1 330 32 32 ASP HB2 H 2.545 0.02 1 331 32 32 ASP HB3 H 2.775 0.02 1 332 32 32 ASP C C 174.596 0.1 1 333 32 32 ASP CA C 55.738 0.1 1 334 32 32 ASP CB C 42.746 0.1 1 335 32 32 ASP N N 117.574 0.1 1 336 33 33 ARG H H 7.905 0.02 1 337 33 33 ARG HA H 3.685 0.02 1 338 33 33 ARG HB2 H 2.212 0.02 1 339 33 33 ARG HB3 H 1.728 0.02 1 340 33 33 ARG HD2 H 3.185 0.02 2 341 33 33 ARG HD3 H 3.243 0.02 2 342 33 33 ARG HE H 7.787 0.02 1 343 33 33 ARG HG2 H 1.650 0.02 2 344 33 33 ARG HG3 H 1.563 0.02 2 345 33 33 ARG C C 175.440 0.1 1 346 33 33 ARG CA C 56.561 0.1 1 347 33 33 ARG CB C 25.786 0.1 1 348 33 33 ARG CD C 42.549 0.1 1 349 33 33 ARG CG C 26.496 0.1 1 350 33 33 ARG N N 116.754 0.1 1 351 33 33 ARG NE N 84.113 0.1 1 352 34 34 LEU H H 7.620 0.02 1 353 34 34 LEU HA H 5.049 0.02 1 354 34 34 LEU HB2 H 1.302 0.02 1 355 34 34 LEU HB3 H 0.673 0.02 1 356 34 34 LEU HD1 H 0.784 0.02 1 357 34 34 LEU HD2 H 0.697 0.02 1 358 34 34 LEU HG H 1.430 0.02 1 359 34 34 LEU C C 174.389 0.1 1 360 34 34 LEU CA C 52.868 0.1 1 361 34 34 LEU CB C 48.031 0.1 1 362 34 34 LEU CD1 C 26.025 0.1 1 363 34 34 LEU CD2 C 22.570 0.1 1 364 34 34 LEU CG C 25.807 0.1 1 365 34 34 LEU N N 118.805 0.1 1 366 35 35 ALA H H 8.801 0.02 1 367 35 35 ALA HA H 5.152 0.02 1 368 35 35 ALA HB H 1.079 0.02 1 369 35 35 ALA C C 176.141 0.1 1 370 35 35 ALA CA C 49.595 0.1 1 371 35 35 ALA CB C 21.694 0.1 1 372 35 35 ALA N N 121.735 0.1 1 373 36 36 PHE H H 9.879 0.02 1 374 36 36 PHE HA H 4.735 0.02 1 375 36 36 PHE HB2 H 2.775 0.02 1 376 36 36 PHE HB3 H 3.530 0.02 1 377 36 36 PHE HD1 H 7.409 0.02 1 378 36 36 PHE HD2 H 7.409 0.02 1 379 36 36 PHE HE1 H 7.122 0.02 1 380 36 36 PHE HE2 H 7.122 0.02 1 381 36 36 PHE CA C 55.680 0.1 1 382 36 36 PHE CB C 38.943 0.1 1 383 36 36 PHE CD1 C 132.607 0.1 1 384 36 36 PHE CE1 C 130.467 0.1 1 385 36 36 PHE N N 126.632 0.1 1 386 37 37 PRO HA H 4.773 0.02 1 387 37 37 PRO HB2 H 1.878 0.02 2 388 37 37 PRO HB3 H 2.542 0.02 2 389 37 37 PRO HD2 H 3.969 0.02 2 390 37 37 PRO HD3 H 4.276 0.02 2 391 37 37 PRO HG2 H 2.335 0.02 2 392 37 37 PRO HG3 H 2.243 0.02 2 393 37 37 PRO C C 175.008 0.1 1 394 37 37 PRO CA C 63.413 0.1 1 395 37 37 PRO CB C 32.724 0.1 1 396 37 37 PRO CD C 49.995 0.1 1 397 37 37 PRO CG C 26.867 0.1 1 398 38 38 VAL H H 7.914 0.02 1 399 38 38 VAL HA H 4.349 0.02 1 400 38 38 VAL HB H 1.915 0.02 1 401 38 38 VAL HG1 H 0.542 0.02 1 402 38 38 VAL HG2 H 0.709 0.02 1 403 38 38 VAL C C 176.409 0.1 1 404 38 38 VAL CA C 61.627 0.1 1 405 38 38 VAL CB C 31.644 0.1 1 406 38 38 VAL CG1 C 21.247 0.1 1 407 38 38 VAL CG2 C 21.019 0.1 1 408 38 38 VAL N N 119.274 0.1 1 409 39 39 ARG H H 8.524 0.02 1 410 39 39 ARG HA H 4.700 0.02 1 411 39 39 ARG HB2 H 1.676 0.02 2 412 39 39 ARG HB3 H 1.802 0.02 2 413 39 39 ARG HD2 H 3.178 0.02 2 414 39 39 ARG HD3 H 3.285 0.02 2 415 39 39 ARG HE H 7.317 0.02 1 416 39 39 ARG HG2 H 1.592 0.02 2 417 39 39 ARG HG3 H 1.592 0.02 2 418 39 39 ARG C C 175.914 0.1 1 419 39 39 ARG CA C 54.981 0.1 1 420 39 39 ARG CB C 32.033 0.1 1 421 39 39 ARG CD C 43.569 0.1 1 422 39 39 ARG CG C 27.692 0.1 1 423 39 39 ARG N N 127.763 0.1 1 424 39 39 ARG NE N 84.674 0.1 1 425 40 40 ASP H H 9.508 0.02 1 426 40 40 ASP HA H 4.302 0.02 1 427 40 40 ASP HB2 H 2.602 0.02 2 428 40 40 ASP HB3 H 2.935 0.02 2 429 40 40 ASP C C 175.873 0.1 1 430 40 40 ASP CA C 55.331 0.1 1 431 40 40 ASP CB C 39.832 0.1 1 432 40 40 ASP N N 128.341 0.1 1 433 41 41 GLY H H 8.423 0.02 1 434 41 41 GLY HA2 H 3.441 0.02 1 435 41 41 GLY HA3 H 4.145 0.02 1 436 41 41 GLY C C 173.359 0.1 1 437 41 41 GLY CA C 45.211 0.1 1 438 41 41 GLY N N 102.109 0.1 1 439 42 42 VAL H H 7.737 0.02 1 440 42 42 VAL HA H 4.437 0.02 1 441 42 42 VAL HB H 2.191 0.02 1 442 42 42 VAL HG1 H 0.896 0.02 2 443 42 42 VAL HG2 H 0.896 0.02 2 444 42 42 VAL CA C 59.278 0.1 1 445 42 42 VAL CB C 33.968 0.1 1 446 42 42 VAL CG1 C 20.758 0.1 1 447 42 42 VAL N N 121.650 0.1 1 448 43 43 PRO HA H 4.576 0.02 1 449 43 43 PRO HB2 H 1.794 0.02 2 450 43 43 PRO HB3 H 1.860 0.02 2 451 43 43 PRO HD2 H 3.695 0.02 1 452 43 43 PRO HD3 H 3.808 0.02 1 453 43 43 PRO HG2 H 1.606 0.02 2 454 43 43 PRO HG3 H 2.026 0.02 2 455 43 43 PRO C C 175.358 0.1 1 456 43 43 PRO CA C 62.253 0.1 1 457 43 43 PRO CB C 32.296 0.1 1 458 43 43 PRO CD C 50.629 0.1 1 459 43 43 PRO CG C 27.684 0.1 1 460 44 44 ILE H H 8.865 0.02 1 461 44 44 ILE HA H 4.190 0.02 1 462 44 44 ILE HB H 2.385 0.02 1 463 44 44 ILE HD1 H 0.766 0.02 1 464 44 44 ILE HG12 H 1.632 0.02 1 465 44 44 ILE HG13 H 1.323 0.02 1 466 44 44 ILE HG2 H 0.939 0.02 1 467 44 44 ILE C C 175.378 0.1 1 468 44 44 ILE CA C 58.789 0.1 1 469 44 44 ILE CB C 35.096 0.1 1 470 44 44 ILE CD1 C 10.468 0.1 1 471 44 44 ILE CG1 C 26.125 0.1 1 472 44 44 ILE CG2 C 17.854 0.1 1 473 44 44 ILE N N 127.302 0.1 1 474 45 45 MET H H 8.055 0.02 1 475 45 45 MET HA H 4.497 0.02 1 476 45 45 MET HB2 H 1.858 0.02 2 477 45 45 MET HB3 H 1.712 0.02 2 478 45 45 MET HE H 1.318 0.02 1 479 45 45 MET HG2 H 2.017 0.02 2 480 45 45 MET HG3 H 2.444 0.02 2 481 45 45 MET C C 175.770 0.1 1 482 45 45 MET CA C 52.309 0.1 1 483 45 45 MET CB C 28.610 0.1 1 484 45 45 MET CE C 16.284 0.1 1 485 45 45 MET CG C 30.785 0.1 1 486 45 45 MET N N 124.900 0.1 1 487 46 46 LEU H H 7.332 0.02 1 488 46 46 LEU HA H 4.753 0.02 1 489 46 46 LEU HB2 H 1.586 0.02 2 490 46 46 LEU HB3 H 1.494 0.02 2 491 46 46 LEU HD1 H 0.944 0.02 1 492 46 46 LEU HD2 H 0.960 0.02 1 493 46 46 LEU HG H 1.579 0.02 1 494 46 46 LEU C C 177.521 0.1 1 495 46 46 LEU CA C 52.958 0.1 1 496 46 46 LEU CB C 44.344 0.1 1 497 46 46 LEU CD1 C 25.312 0.1 1 498 46 46 LEU CD2 C 23.412 0.1 1 499 46 46 LEU CG C 26.769 0.1 1 500 46 46 LEU N N 119.626 0.1 1 501 47 47 GLU H H 9.581 0.02 1 502 47 47 GLU HA H 3.883 0.02 1 503 47 47 GLU HB2 H 1.998 0.02 2 504 47 47 GLU HB3 H 2.073 0.02 2 505 47 47 GLU HG2 H 2.232 0.02 2 506 47 47 GLU HG3 H 2.232 0.02 2 507 47 47 GLU C C 178.243 0.1 1 508 47 47 GLU CA C 60.559 0.1 1 509 47 47 GLU CB C 29.490 0.1 1 510 47 47 GLU CG C 36.503 0.1 1 511 47 47 GLU N N 126.546 0.1 1 512 48 48 ALA H H 8.706 0.02 1 513 48 48 ALA HA H 4.192 0.02 1 514 48 48 ALA HB H 1.453 0.02 1 515 48 48 ALA C C 175.031 0.1 1 516 48 48 ALA CA C 54.106 0.1 1 517 48 48 ALA CB C 18.965 0.1 1 518 48 48 ALA N N 118.399 0.1 1 519 49 49 GLU H H 7.373 0.02 1 520 49 49 GLU HA H 4.471 0.02 1 521 49 49 GLU HB2 H 2.466 0.02 1 522 49 49 GLU HB3 H 1.813 0.02 1 523 49 49 GLU HG2 H 2.115 0.02 2 524 49 49 GLU HG3 H 2.303 0.02 2 525 49 49 GLU C C 175.255 0.1 1 526 49 49 GLU CA C 55.149 0.1 1 527 49 49 GLU CB C 30.460 0.1 1 528 49 49 GLU CG C 36.060 0.1 1 529 49 49 GLU N N 113.523 0.1 1 530 50 50 ALA H H 7.282 0.02 1 531 50 50 ALA HA H 4.350 0.02 1 532 50 50 ALA HB H 0.919 0.02 1 533 50 50 ALA C C 176.471 0.1 1 534 50 50 ALA CA C 51.696 0.1 1 535 50 50 ALA CB C 20.210 0.1 1 536 50 50 ALA N N 121.824 0.1 1 537 51 51 ARG H H 8.643 0.02 1 538 51 51 ARG HA H 4.617 0.02 1 539 51 51 ARG HB2 H 1.775 0.02 2 540 51 51 ARG HB3 H 1.775 0.02 2 541 51 51 ARG HD2 H 3.267 0.02 2 542 51 51 ARG HD3 H 2.988 0.02 2 543 51 51 ARG HE H 8.849 0.02 1 544 51 51 ARG HG2 H 1.442 0.02 2 545 51 51 ARG HG3 H 1.442 0.02 2 546 51 51 ARG HH11 H 6.738 0.02 2 547 51 51 ARG HH12 H 6.738 0.02 2 548 51 51 ARG C C 175.626 0.1 1 549 51 51 ARG CA C 54.036 0.1 1 550 51 51 ARG CB C 33.151 0.1 1 551 51 51 ARG CD C 43.133 0.1 1 552 51 51 ARG CG C 27.746 0.1 1 553 51 51 ARG N N 120.901 0.1 1 554 51 51 ARG NE N 84.301 0.1 1 555 52 52 SER H H 8.765 0.02 1 556 52 52 SER HA H 4.832 0.02 1 557 52 52 SER HB2 H 3.911 0.02 1 558 52 52 SER HB3 H 3.828 0.02 1 559 52 52 SER C C 176.264 0.1 1 560 52 52 SER CA C 57.651 0.1 1 561 52 52 SER CB C 63.350 0.1 1 562 52 52 SER N N 118.747 0.1 1 563 53 53 LEU H H 8.111 0.02 1 564 53 53 LEU HA H 4.146 0.02 1 565 53 53 LEU HB2 H 1.277 0.02 2 566 53 53 LEU HB3 H 1.605 0.02 2 567 53 53 LEU HD1 H 0.729 0.02 1 568 53 53 LEU HD2 H 0.721 0.02 1 569 53 53 LEU HG H 1.314 0.02 1 570 53 53 LEU C C 177.151 0.1 1 571 53 53 LEU CA C 55.808 0.1 1 572 53 53 LEU CB C 41.690 0.1 1 573 53 53 LEU CD1 C 25.438 0.1 1 574 53 53 LEU CD2 C 22.674 0.1 1 575 53 53 LEU CG C 27.108 0.1 1 576 53 53 LEU N N 125.837 0.1 1 577 54 54 ASP H H 8.108 0.02 1 578 54 54 ASP HA H 4.665 0.02 1 579 54 54 ASP HB2 H 2.457 0.02 2 580 54 54 ASP HB3 H 2.782 0.02 2 581 54 54 ASP C C 175.585 0.1 1 582 54 54 ASP CA C 54.152 0.1 1 583 54 54 ASP CB C 41.440 0.1 1 584 54 54 ASP N N 118.102 0.1 1 585 55 55 ALA H H 7.803 0.02 1 586 55 55 ALA HA H 4.300 0.02 1 587 55 55 ALA HB H 1.411 0.02 1 588 55 55 ALA C C 177.521 0.1 1 589 55 55 ALA CA C 52.415 0.1 1 590 55 55 ALA CB C 19.543 0.1 1 591 55 55 ALA N N 123.496 0.1 1 592 56 56 GLU H H 8.307 0.02 1 593 56 56 GLU HA H 4.240 0.02 1 594 56 56 GLU HB2 H 1.903 0.02 2 595 56 56 GLU HB3 H 2.026 0.02 2 596 56 56 GLU HG2 H 2.250 0.02 2 597 56 56 GLU HG3 H 2.250 0.02 2 598 56 56 GLU C C 175.873 0.1 1 599 56 56 GLU CA C 56.061 0.1 1 600 56 56 GLU CB C 30.368 0.1 1 601 56 56 GLU CG C 36.167 0.1 1 602 56 56 GLU N N 119.915 0.1 1 603 57 57 ALA H H 8.282 0.02 1 604 57 57 ALA HA H 4.553 0.02 1 605 57 57 ALA HB H 1.349 0.02 1 606 57 57 ALA CA C 50.443 0.1 1 607 57 57 ALA CB C 18.082 0.1 1 608 57 57 ALA N N 126.599 0.1 1 609 58 58 PRO HA H 4.405 0.02 1 610 58 58 PRO HB2 H 1.894 0.02 2 611 58 58 PRO HB3 H 2.284 0.02 2 612 58 58 PRO HD2 H 3.619 0.02 2 613 58 58 PRO HD3 H 3.779 0.02 2 614 58 58 PRO HG2 H 2.004 0.02 2 615 58 58 PRO HG3 H 2.004 0.02 2 616 58 58 PRO C C 176.635 0.1 1 617 58 58 PRO CA C 62.845 0.1 1 618 58 58 PRO CB C 32.042 0.1 1 619 58 58 PRO CD C 50.409 0.1 1 620 58 58 PRO CG C 27.343 0.1 1 621 59 59 ALA H H 8.370 0.02 1 622 59 59 ALA HA H 4.268 0.02 1 623 59 59 ALA HB H 1.369 0.02 1 624 59 59 ALA C C 177.542 0.1 1 625 59 59 ALA CA C 52.327 0.1 1 626 59 59 ALA CB C 19.156 0.1 1 627 59 59 ALA N N 124.314 0.1 1 628 60 60 GLN H H 8.309 0.02 1 629 60 60 GLN HA H 4.617 0.02 1 630 60 60 GLN HB2 H 1.925 0.02 2 631 60 60 GLN HB3 H 2.098 0.02 2 632 60 60 GLN HE21 H 7.546 0.02 2 633 60 60 GLN HE22 H 6.872 0.02 2 634 60 60 GLN HG2 H 2.375 0.02 2 635 60 60 GLN HG3 H 2.375 0.02 2 636 60 60 GLN CA C 53.532 0.1 1 637 60 60 GLN CB C 29.028 0.1 1 638 60 60 GLN CG C 33.431 0.1 1 639 60 60 GLN N N 120.153 0.1 1 640 60 60 GLN NE2 N 112.435 0.1 1 641 61 61 PRO HA H 4.415 0.02 1 642 61 61 PRO HB2 H 1.907 0.02 1 643 61 61 PRO HB3 H 2.290 0.02 1 644 61 61 PRO HD2 H 3.677 0.02 2 645 61 61 PRO HD3 H 3.769 0.02 2 646 61 61 PRO HG2 H 2.016 0.02 2 647 61 61 PRO HG3 H 2.016 0.02 2 648 61 61 PRO C C 176.924 0.1 1 649 61 61 PRO CA C 63.280 0.1 1 650 61 61 PRO CB C 32.009 0.1 1 651 61 61 PRO CD C 50.613 0.1 1 652 61 61 PRO CG C 27.292 0.1 1 653 62 62 SER H H 8.386 0.02 1 654 62 62 SER HA H 4.425 0.02 1 655 62 62 SER HB2 H 3.843 0.02 2 656 62 62 SER HB3 H 3.907 0.02 2 657 62 62 SER C C 174.822 0.1 1 658 62 62 SER CA C 58.211 0.1 1 659 62 62 SER CB C 63.683 0.1 1 660 62 62 SER N N 115.641 0.1 1 661 63 63 LEU H H 8.292 0.02 1 662 63 63 LEU HA H 4.320 0.02 1 663 63 63 LEU HB2 H 1.572 0.02 2 664 63 63 LEU HB3 H 1.572 0.02 2 665 63 63 LEU HD1 H 0.897 0.02 1 666 63 63 LEU HD2 H 0.835 0.02 1 667 63 63 LEU HG H 1.596 0.02 1 668 63 63 LEU C C 177.398 0.1 1 669 63 63 LEU CA C 55.274 0.1 1 670 63 63 LEU CB C 42.195 0.1 1 671 63 63 LEU CD1 C 24.889 0.1 1 672 63 63 LEU CD2 C 23.330 0.1 1 673 63 63 LEU CG C 26.882 0.1 1 674 63 63 LEU N N 124.255 0.1 1 675 64 64 GLU H H 8.232 0.02 1 676 64 64 GLU HA H 4.162 0.02 1 677 64 64 GLU HB2 H 1.837 0.02 2 678 64 64 GLU HB3 H 1.884 0.02 2 679 64 64 GLU HG2 H 2.126 0.02 2 680 64 64 GLU HG3 H 2.190 0.02 2 681 64 64 GLU C C 176.306 0.1 1 682 64 64 GLU CA C 56.627 0.1 1 683 64 64 GLU CB C 30.145 0.1 1 684 64 64 GLU CG C 36.082 0.1 1 685 64 64 GLU N N 120.622 0.1 1 686 65 65 HIS H H 8.263 0.02 1 687 65 65 HIS C C 173.874 0.1 1 688 65 65 HIS CA C 55.890 0.1 1 689 65 65 HIS N N 119.450 0.1 1 690 66 66 HIS H H 8.154 0.02 1 691 66 66 HIS CA C 57.161 0.1 1 692 66 66 HIS CB C 30.171 0.1 1 693 66 66 HIS N N 125.310 0.1 1 stop_ save_