data_15812 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of FeoA-like protein from Clostridium acetobutylicum: Northeast Structural Genomics Consortium Target CaR178 ; _BMRB_accession_number 15812 _BMRB_flat_file_name bmr15812.str _Entry_type original _Submission_date 2008-06-20 _Accession_date 2008-06-20 _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 SINGARAPU 'KIRAN KUMAR' . . 2 WU YIBING . . 3 HUA JIA . . 4 SUKUMARAN DINESH . . 5 Zhao Li . . 6 Jiang Mei . . 7 Foote Erica L. . 8 Xiao Rong . . 9 Nair Rajesh . . 10 Baran Michael C. . 11 G.V.T Swapna . . 12 Acton Thomas . . 13 Rost Burkhard . . 14 Montelione Gaetano T. . 15 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" 501 "13C chemical shifts" 368 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update BMRB 'update entity/assembly name' 2008-08-08 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Structure of FeoA-like protein from Clostridium acetobutylicum: Northeast Structural Genomics Consortium Target CaR178' _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 SINGARAPU 'KIRAN KUMAR' . . 2 WU YIBING . . 3 HUA JIA . . 4 SUKUMARAN DINESH . . 5 Zhao Li . . 6 Jiang Mei . . 7 Foote Erica L. . 8 Xiao Rong . . 9 Nair Rajesh . . 10 Baran Michael C. . 11 G.V.T Swapna . . 12 Acton Thomas . . 13 Rost Burkhard . . 14 Montelione Gaetano T. . 15 SZYPERSKI THOMAS . . 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 . loop_ _Keyword 'GFT NMR' 'Iron binding protein' 'Structural Genomics' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'FeoA-like protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'FeoA-like protein' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'FeoA-like protein' _Molecular_mass 9724.640 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; MTKGIGLNEVEIKSKVKVIG IVPESKVRRKIMDMGIVRGT EIYIEGKAPMGDPIALRLRG YSLSLRKSEAKDILVEVLLE HHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 LYS 4 GLY 5 ILE 6 GLY 7 LEU 8 ASN 9 GLU 10 VAL 11 GLU 12 ILE 13 LYS 14 SER 15 LYS 16 VAL 17 LYS 18 VAL 19 ILE 20 GLY 21 ILE 22 VAL 23 PRO 24 GLU 25 SER 26 LYS 27 VAL 28 ARG 29 ARG 30 LYS 31 ILE 32 MET 33 ASP 34 MET 35 GLY 36 ILE 37 VAL 38 ARG 39 GLY 40 THR 41 GLU 42 ILE 43 TYR 44 ILE 45 GLU 46 GLY 47 LYS 48 ALA 49 PRO 50 MET 51 GLY 52 ASP 53 PRO 54 ILE 55 ALA 56 LEU 57 ARG 58 LEU 59 ARG 60 GLY 61 TYR 62 SER 63 LEU 64 SER 65 LEU 66 ARG 67 LYS 68 SER 69 GLU 70 ALA 71 LYS 72 ASP 73 ILE 74 LEU 75 VAL 76 GLU 77 VAL 78 LEU 79 LEU 80 GLU 81 HIS 82 HIS 83 HIS 84 HIS 85 HIS 86 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2K4Y "Nmr Structure Of Feoa-Like Protein From Clostridium Acetobutylicum: Northeast Structural Genomics Consortium Target Car178" 100.00 86 100.00 100.00 1.38e-51 GB AAK79005 "FeoA-like protein, involved in iron transport [Clostridium acetobutylicum ATCC 824]" 90.70 78 100.00 100.00 5.99e-45 GB ADZ20080 "FeoA-like protein [Clostridium acetobutylicum EA 2018]" 90.70 78 100.00 100.00 5.99e-45 GB AEI31564 "FeoA-like protein, involved in iron transport [Clostridium acetobutylicum DSM 1731]" 90.70 78 100.00 100.00 5.99e-45 GB KHD35643 "iron transporter FeoA [Clostridium acetobutylicum]" 90.70 78 97.44 98.72 6.21e-44 REF NP_347665 "Fe2+ transport protein FeoA [Clostridium acetobutylicum ATCC 824]" 90.70 78 100.00 100.00 5.99e-45 REF WP_010964347 "iron transporter FeoA [Clostridium acetobutylicum]" 90.70 78 100.00 100.00 5.99e-45 REF WP_034584547 "iron transporter FeoA [Clostridium acetobutylicum]" 90.70 78 97.44 98.72 6.21e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Clostridium acetobutylicum' 1488 Bacteria . Clostridium acetobutylicum 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 $entity 'recombinant technology' . Escherichia coli . pet21-23C 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 $entity 0.91 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . 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 . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version . loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _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 $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_4.3D_GFT_HNNCABCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4.3D GFT HNNCABCA' _Sample_label $sample_1 save_ save_4,3D_GFT_CABCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D GFT CABCACONH' _Sample_label $sample_1 save_ save_4,3D_GFT_HABCABCONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D GFT HABCABCONH' _Sample_label $sample_1 save_ save_4,3D_GFT_HCCH_COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D GFT HCCH COSY' _Sample_label $sample_1 save_ save_3D_15N,_13C_resolved_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N, 13C resolved NOESY' _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' 100 . mM 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_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '4.3D GFT HNNCABCA' '4,3D GFT CABCACONH' '4,3D GFT HABCABCONH' '4,3D GFT HCCH COSY' '3D 15N, 13C resolved NOESY' 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 'FeoA-like protein' _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 2 2 THR H H 8.270 0.000 1 2 2 2 THR HA H 3.776 0.000 1 3 2 2 THR HB H 4.075 0.000 1 4 2 2 THR HG2 H 1.251 0.000 1 5 2 2 THR CA C 61.613 0.000 1 6 2 2 THR CB C 69.450 0.000 1 7 2 2 THR CG2 C 21.282 0.000 1 8 3 3 LYS H H 8.220 0.000 1 9 3 3 LYS HA H 4.391 0.000 1 10 3 3 LYS HB2 H 1.829 0.000 2 11 3 3 LYS HB3 H 1.764 0.000 2 12 3 3 LYS HD2 H 1.662 0.000 2 13 3 3 LYS HD3 H 1.662 0.000 2 14 3 3 LYS HE2 H 2.966 0.000 2 15 3 3 LYS HE3 H 2.961 0.000 2 16 3 3 LYS HG2 H 1.432 0.000 2 17 3 3 LYS HG3 H 1.435 0.000 2 18 3 3 LYS C C 175.764 0.000 1 19 3 3 LYS CA C 56.233 0.000 1 20 3 3 LYS CB C 33.279 0.000 1 21 3 3 LYS CD C 28.780 0.000 1 22 3 3 LYS CE C 41.780 0.000 1 23 3 3 LYS CG C 24.520 0.000 1 24 3 3 LYS N N 121.160 0.000 1 25 4 4 GLY H H 8.288 0.000 1 26 4 4 GLY HA2 H 4.029 0.007 2 27 4 4 GLY HA3 H 3.719 0.004 2 28 4 4 GLY C C 172.320 0.000 1 29 4 4 GLY CA C 44.620 0.000 1 30 4 4 GLY N N 109.361 0.000 1 31 5 5 ILE H H 8.735 0.000 1 32 5 5 ILE HA H 4.510 0.006 1 33 5 5 ILE HB H 1.761 0.000 1 34 5 5 ILE HD1 H 0.776 0.006 1 35 5 5 ILE HG12 H 1.380 0.007 2 36 5 5 ILE HG13 H 1.108 0.007 2 37 5 5 ILE HG2 H 0.821 0.002 1 38 5 5 ILE C C 175.145 0.000 1 39 5 5 ILE CA C 59.180 0.000 1 40 5 5 ILE CB C 41.382 0.000 1 41 5 5 ILE CD1 C 13.742 0.026 1 42 5 5 ILE CG1 C 26.499 0.022 1 43 5 5 ILE CG2 C 17.048 0.000 1 44 5 5 ILE N N 119.657 0.000 1 45 6 6 GLY H H 8.618 0.001 1 46 6 6 GLY HA2 H 3.770 0.005 2 47 6 6 GLY HA3 H 4.464 0.004 2 48 6 6 GLY C C 176.260 0.000 1 49 6 6 GLY CA C 45.513 0.000 1 50 6 6 GLY N N 111.526 0.000 1 51 7 7 LEU H H 8.793 0.004 1 52 7 7 LEU HA H 3.871 0.005 1 53 7 7 LEU HB2 H 1.434 0.003 1 54 7 7 LEU HB3 H 2.265 0.007 1 55 7 7 LEU HD1 H 0.820 0.000 2 56 7 7 LEU HD2 H 0.854 0.000 2 57 7 7 LEU HG H 0.782 0.003 1 58 7 7 LEU C C 177.177 0.000 1 59 7 7 LEU CA C 57.667 0.113 1 60 7 7 LEU CB C 41.128 0.000 1 61 7 7 LEU CD1 C 23.065 0.000 1 62 7 7 LEU CD2 C 25.180 0.000 1 63 7 7 LEU CG C 26.731 0.055 1 64 7 7 LEU N N 124.652 0.000 1 65 8 8 ASN H H 8.327 0.003 1 66 8 8 ASN HA H 4.061 0.007 1 67 8 8 ASN HB2 H 2.891 0.003 1 68 8 8 ASN HB3 H 2.232 0.002 1 69 8 8 ASN HD21 H 7.652 0.007 2 70 8 8 ASN HD22 H 7.191 0.000 2 71 8 8 ASN C C 174.278 0.000 1 72 8 8 ASN CA C 55.559 0.000 1 73 8 8 ASN CB C 37.040 0.034 1 74 8 8 ASN N N 110.126 0.000 1 75 8 8 ASN ND2 N 115.936 0.000 1 76 9 9 GLU H H 7.881 0.001 1 77 9 9 GLU HA H 4.255 0.001 1 78 9 9 GLU HB2 H 1.996 0.003 1 79 9 9 GLU HB3 H 2.200 0.006 1 80 9 9 GLU HG2 H 2.152 0.000 1 81 9 9 GLU HG3 H 2.108 0.005 1 82 9 9 GLU C C 176.310 0.000 1 83 9 9 GLU CA C 56.292 0.059 1 84 9 9 GLU CB C 30.046 0.000 1 85 9 9 GLU CG C 36.308 0.000 1 86 9 9 GLU N N 117.827 0.000 1 87 10 10 VAL H H 6.795 0.003 1 88 10 10 VAL HA H 3.811 0.004 1 89 10 10 VAL HB H 1.842 0.005 1 90 10 10 VAL HG1 H 0.960 0.009 1 91 10 10 VAL HG2 H 0.829 0.005 1 92 10 10 VAL C C 175.740 0.000 1 93 10 10 VAL CA C 62.189 0.000 1 94 10 10 VAL CB C 32.173 0.088 1 95 10 10 VAL CG1 C 22.312 0.103 1 96 10 10 VAL CG2 C 22.344 0.000 1 97 10 10 VAL N N 118.886 0.000 1 98 11 11 GLU H H 8.569 0.000 1 99 11 11 GLU HA H 4.146 0.002 1 100 11 11 GLU HB2 H 1.864 0.000 1 101 11 11 GLU HB3 H 1.970 0.000 1 102 11 11 GLU HG2 H 2.448 0.000 2 103 11 11 GLU HG3 H 2.360 0.000 2 104 11 11 GLU C C 177.400 0.000 1 105 11 11 GLU CA C 56.171 0.000 1 106 11 11 GLU CB C 30.264 0.000 1 107 11 11 GLU CG C 36.010 0.000 1 108 11 11 GLU N N 126.091 0.000 1 109 12 12 ILE H H 8.308 0.000 1 110 12 12 ILE HA H 3.621 0.002 1 111 12 12 ILE HB H 1.603 0.001 1 112 12 12 ILE HD1 H 0.951 0.003 1 113 12 12 ILE HG12 H 1.376 0.000 2 114 12 12 ILE HG13 H 1.147 0.003 2 115 12 12 ILE HG2 H 0.933 0.005 1 116 12 12 ILE C C 174.749 0.000 1 117 12 12 ILE CA C 63.005 0.000 1 118 12 12 ILE CB C 39.188 0.000 1 119 12 12 ILE CD1 C 14.248 0.000 1 120 12 12 ILE CG1 C 26.395 0.000 1 121 12 12 ILE CG2 C 18.200 0.000 1 122 12 12 ILE N N 117.579 0.000 1 123 13 13 LYS H H 8.392 0.005 1 124 13 13 LYS HA H 3.657 0.003 1 125 13 13 LYS HB2 H 2.074 0.003 2 126 13 13 LYS HB3 H 2.193 0.000 2 127 13 13 LYS HD2 H 1.689 0.000 2 128 13 13 LYS HD3 H 1.689 0.000 2 129 13 13 LYS HE2 H 2.980 0.000 2 130 13 13 LYS HE3 H 2.980 0.000 2 131 13 13 LYS HG2 H 1.393 0.002 2 132 13 13 LYS HG3 H 1.310 0.000 2 133 13 13 LYS C C 175.541 0.000 1 134 13 13 LYS CA C 57.701 0.000 1 135 13 13 LYS CB C 28.683 0.000 1 136 13 13 LYS CD C 29.112 0.000 1 137 13 13 LYS CE C 42.011 0.000 1 138 13 13 LYS CG C 25.581 0.000 1 139 13 13 LYS N N 114.996 0.000 1 140 14 14 SER H H 6.876 0.002 1 141 14 14 SER HA H 4.716 0.007 1 142 14 14 SER HB2 H 3.656 0.004 2 143 14 14 SER HB3 H 3.541 0.004 2 144 14 14 SER C C 171.428 0.000 1 145 14 14 SER CA C 58.058 0.000 1 146 14 14 SER CB C 64.762 0.007 1 147 14 14 SER N N 111.918 0.000 1 148 15 15 LYS H H 8.913 0.000 1 149 15 15 LYS HA H 5.220 0.004 1 150 15 15 LYS HB2 H 1.768 0.002 2 151 15 15 LYS HB3 H 1.848 0.000 2 152 15 15 LYS HD2 H 1.700 0.000 2 153 15 15 LYS HD3 H 1.674 0.000 2 154 15 15 LYS HE2 H 2.810 0.000 2 155 15 15 LYS HE3 H 2.838 0.000 2 156 15 15 LYS HG2 H 1.390 0.003 2 157 15 15 LYS HG3 H 1.459 0.000 2 158 15 15 LYS C C 175.616 0.000 1 159 15 15 LYS CA C 54.987 0.000 1 160 15 15 LYS CB C 35.003 0.000 1 161 15 15 LYS CD C 29.574 0.000 1 162 15 15 LYS CE C 41.879 0.000 1 163 15 15 LYS CG C 25.822 0.000 1 164 15 15 LYS N N 123.900 0.000 1 165 16 16 VAL H H 9.219 0.002 1 166 16 16 VAL HA H 5.336 0.007 1 167 16 16 VAL HB H 2.028 0.003 1 168 16 16 VAL HG1 H 0.826 0.005 1 169 16 16 VAL HG2 H 0.671 0.005 1 170 16 16 VAL C C 173.311 0.000 1 171 16 16 VAL CA C 57.650 0.000 1 172 16 16 VAL CB C 35.553 0.086 1 173 16 16 VAL CG1 C 23.074 0.032 1 174 16 16 VAL CG2 C 19.294 0.000 1 175 16 16 VAL N N 115.572 0.000 1 176 17 17 LYS H H 8.998 0.003 1 177 17 17 LYS HA H 5.220 0.000 1 178 17 17 LYS HB2 H 1.569 0.004 1 179 17 17 LYS HB3 H 1.756 0.001 1 180 17 17 LYS HD2 H 1.700 0.000 2 181 17 17 LYS HD3 H 1.700 0.000 2 182 17 17 LYS HE2 H 2.917 0.000 2 183 17 17 LYS HE3 H 2.923 0.000 2 184 17 17 LYS HG2 H 1.235 0.001 2 185 17 17 LYS HG3 H 1.229 0.000 2 186 17 17 LYS C C 176.161 0.000 1 187 17 17 LYS CA C 53.825 0.000 1 188 17 17 LYS CB C 36.381 0.000 1 189 17 17 LYS CD C 29.571 0.000 1 190 17 17 LYS CE C 41.780 0.000 1 191 17 17 LYS CG C 24.730 0.000 1 192 17 17 LYS N N 120.236 0.000 1 193 18 18 VAL H H 8.775 0.004 1 194 18 18 VAL HA H 3.893 0.006 1 195 18 18 VAL HB H 2.298 0.005 1 196 18 18 VAL HG1 H 0.868 0.007 2 197 18 18 VAL HG2 H 0.646 0.006 2 198 18 18 VAL C C 176.805 0.000 1 199 18 18 VAL CA C 64.232 0.008 1 200 18 18 VAL CB C 31.949 0.000 1 201 18 18 VAL CG1 C 22.943 0.000 1 202 18 18 VAL CG2 C 20.831 0.000 1 203 18 18 VAL N N 125.036 0.074 1 204 19 19 ILE H H 9.715 0.002 1 205 19 19 ILE HA H 4.294 0.002 1 206 19 19 ILE HB H 1.670 0.002 1 207 19 19 ILE HD1 H 0.699 0.004 1 208 19 19 ILE HG12 H 1.331 0.002 2 209 19 19 ILE HG13 H 1.009 0.003 2 210 19 19 ILE HG2 H 0.855 0.000 1 211 19 19 ILE C C 176.136 0.000 1 212 19 19 ILE CA C 61.611 0.152 1 213 19 19 ILE CB C 38.985 0.000 1 214 19 19 ILE CD1 C 13.410 0.000 1 215 19 19 ILE CG1 C 27.279 0.000 1 216 19 19 ILE CG2 C 17.360 0.000 1 217 19 19 ILE N N 129.603 0.000 1 218 20 20 GLY H H 7.668 0.003 1 219 20 20 GLY HA2 H 4.133 0.006 2 220 20 20 GLY HA3 H 3.912 0.005 2 221 20 20 GLY C C 169.248 0.000 1 222 20 20 GLY CA C 45.330 0.048 1 223 20 20 GLY N N 106.679 0.000 1 224 21 21 ILE H H 8.257 0.000 1 225 21 21 ILE HA H 4.946 0.000 1 226 21 21 ILE HB H 1.608 0.002 1 227 21 21 ILE HD1 H 0.897 0.002 1 228 21 21 ILE HG12 H 1.465 0.001 2 229 21 21 ILE HG13 H 1.098 0.000 2 230 21 21 ILE HG2 H 1.027 0.007 1 231 21 21 ILE C C 177.028 0.000 1 232 21 21 ILE CA C 58.925 0.000 1 233 21 21 ILE CB C 40.006 0.000 1 234 21 21 ILE CD1 C 14.031 0.000 1 235 21 21 ILE CG1 C 29.081 0.000 1 236 21 21 ILE CG2 C 17.765 0.000 1 237 21 21 ILE N N 121.078 0.000 1 238 22 22 VAL H H 8.837 0.005 1 239 22 22 VAL HA H 4.086 0.004 1 240 22 22 VAL HB H 2.230 0.000 1 241 22 22 VAL HG1 H 1.056 0.000 2 242 22 22 VAL HG2 H 1.053 0.000 2 243 22 22 VAL CA C 61.678 0.000 1 244 22 22 VAL CB C 31.138 0.000 1 245 22 22 VAL CG1 C 20.408 0.000 1 246 22 22 VAL CG2 C 21.126 0.000 1 247 22 22 VAL N N 127.352 0.000 1 248 23 23 PRO HA H 4.184 0.002 1 249 23 23 PRO HB2 H 2.339 0.000 2 250 23 23 PRO HB3 H 1.955 0.000 2 251 23 23 PRO HD2 H 3.869 0.002 2 252 23 23 PRO HD3 H 3.790 0.003 2 253 23 23 PRO HG2 H 2.049 0.005 2 254 23 23 PRO HG3 H 2.149 0.001 2 255 23 23 PRO C C 178.143 0.000 1 256 23 23 PRO CA C 65.072 0.000 1 257 23 23 PRO CB C 31.740 0.000 1 258 23 23 PRO CD C 51.070 0.000 1 259 23 23 PRO CG C 27.589 0.077 1 260 24 24 GLU H H 8.767 0.000 1 261 24 24 GLU HA H 4.249 0.000 1 262 24 24 GLU HB2 H 2.034 0.007 2 263 24 24 GLU HB3 H 2.143 0.000 2 264 24 24 GLU HG2 H 2.242 0.000 2 265 24 24 GLU HG3 H 2.245 0.000 2 266 24 24 GLU C C 176.384 0.000 1 267 24 24 GLU CA C 56.477 0.000 1 268 24 24 GLU CB C 27.934 0.000 1 269 24 24 GLU CG C 36.115 0.000 1 270 24 24 GLU N N 115.232 0.000 1 271 25 25 SER H H 7.522 0.001 1 272 25 25 SER HA H 4.126 0.001 1 273 25 25 SER HB2 H 3.915 0.008 2 274 25 25 SER HB3 H 3.532 0.003 2 275 25 25 SER C C 178.317 0.000 1 276 25 25 SER CA C 59.027 0.000 1 277 25 25 SER CB C 64.276 0.106 1 278 25 25 SER N N 114.047 0.000 1 279 26 26 LYS H H 9.517 0.002 1 280 26 26 LYS HA H 4.395 0.001 1 281 26 26 LYS HB2 H 1.831 0.000 2 282 26 26 LYS HB3 H 2.099 0.000 2 283 26 26 LYS HD2 H 1.721 0.000 2 284 26 26 LYS HD3 H 1.747 0.000 2 285 26 26 LYS HE2 H 3.056 0.000 2 286 26 26 LYS HE3 H 3.046 0.000 2 287 26 26 LYS HG2 H 1.592 0.000 2 288 26 26 LYS HG3 H 1.659 0.000 2 289 26 26 LYS C C 177.524 0.000 1 290 26 26 LYS CA C 57.089 0.000 1 291 26 26 LYS CB C 32.457 0.000 1 292 26 26 LYS CD C 28.680 0.000 1 293 26 26 LYS CE C 42.081 0.000 1 294 26 26 LYS CG C 25.258 0.000 1 295 26 26 LYS N N 129.304 0.000 1 296 27 27 VAL H H 8.137 0.003 1 297 27 27 VAL HA H 4.848 0.003 1 298 27 27 VAL HB H 2.570 0.004 1 299 27 27 VAL HG1 H 0.916 0.000 1 300 27 27 VAL HG2 H 0.864 0.007 1 301 27 27 VAL C C 174.972 0.000 1 302 27 27 VAL CA C 59.792 0.000 1 303 27 27 VAL CB C 31.182 0.000 1 304 27 27 VAL CG1 C 20.981 0.000 1 305 27 27 VAL CG2 C 18.890 0.000 1 306 27 27 VAL N N 110.797 0.000 1 307 28 28 ARG H H 6.969 0.007 1 308 28 28 ARG HA H 3.714 0.005 1 309 28 28 ARG HB2 H 1.842 0.007 2 310 28 28 ARG HB3 H 1.824 0.006 2 311 28 28 ARG HD2 H 3.276 0.000 2 312 28 28 ARG HD3 H 3.276 0.000 2 313 28 28 ARG HG2 H 1.547 0.000 1 314 28 28 ARG HG3 H 1.552 0.000 1 315 28 28 ARG C C 177.078 0.000 1 316 28 28 ARG CA C 60.404 0.000 1 317 28 28 ARG CB C 30.733 0.000 1 318 28 28 ARG CD C 43.100 0.000 1 319 28 28 ARG CG C 27.459 0.000 1 320 28 28 ARG N N 121.119 0.000 1 321 29 29 ARG H H 8.449 0.000 1 322 29 29 ARG HA H 3.970 0.002 1 323 29 29 ARG HB2 H 1.854 0.000 2 324 29 29 ARG HB3 H 1.835 0.000 2 325 29 29 ARG HD2 H 3.212 0.000 2 326 29 29 ARG HD3 H 3.213 0.000 2 327 29 29 ARG HG2 H 1.657 0.000 2 328 29 29 ARG HG3 H 1.687 0.000 2 329 29 29 ARG C C 177.276 0.000 1 330 29 29 ARG CA C 58.668 0.000 1 331 29 29 ARG CB C 29.277 0.000 1 332 29 29 ARG CD C 42.927 0.000 1 333 29 29 ARG CG C 26.508 0.000 1 334 29 29 ARG N N 117.259 0.000 1 335 30 30 LYS H H 7.481 0.001 1 336 30 30 LYS HA H 4.000 0.004 1 337 30 30 LYS HB2 H 1.839 0.000 2 338 30 30 LYS HB3 H 1.951 0.003 2 339 30 30 LYS HD2 H 1.609 0.003 2 340 30 30 LYS HD3 H 1.678 0.000 2 341 30 30 LYS HE2 H 2.916 0.000 2 342 30 30 LYS HE3 H 2.916 0.000 2 343 30 30 LYS HG2 H 1.273 0.002 1 344 30 30 LYS HG3 H 1.490 0.005 1 345 30 30 LYS C C 178.961 0.000 1 346 30 30 LYS CA C 59.282 0.000 1 347 30 30 LYS CB C 32.405 0.000 1 348 30 30 LYS CD C 29.576 0.000 1 349 30 30 LYS CE C 41.780 0.000 1 350 30 30 LYS CG C 25.034 0.000 1 351 30 30 LYS N N 119.731 0.000 1 352 31 31 ILE H H 8.018 0.002 1 353 31 31 ILE HA H 3.676 0.004 1 354 31 31 ILE HB H 1.921 0.004 1 355 31 31 ILE HD1 H 0.770 0.007 1 356 31 31 ILE HG12 H 1.731 0.004 2 357 31 31 ILE HG13 H 0.937 0.000 2 358 31 31 ILE HG2 H 0.933 0.004 1 359 31 31 ILE C C 178.490 0.000 1 360 31 31 ILE CA C 65.045 0.000 1 361 31 31 ILE CB C 38.590 0.180 1 362 31 31 ILE CD1 C 13.696 0.021 1 363 31 31 ILE CG1 C 28.998 0.000 1 364 31 31 ILE CG2 C 18.795 0.000 1 365 31 31 ILE N N 117.703 0.000 1 366 32 32 MET H H 8.222 0.003 1 367 32 32 MET HA H 4.177 0.004 1 368 32 32 MET HB2 H 2.068 0.002 2 369 32 32 MET HB3 H 2.086 0.005 2 370 32 32 MET HE H 2.113 0.000 1 371 32 32 MET HG2 H 2.549 0.000 2 372 32 32 MET HG3 H 2.817 0.009 2 373 32 32 MET C C 181.092 0.000 1 374 32 32 MET CA C 59.282 0.000 1 375 32 32 MET CB C 32.505 0.012 1 376 32 32 MET CE C 16.500 0.000 1 377 32 32 MET CG C 32.070 0.000 1 378 32 32 MET N N 119.309 0.000 1 379 33 33 ASP H H 8.723 0.002 1 380 33 33 ASP HA H 4.429 0.001 1 381 33 33 ASP HB2 H 2.648 0.002 1 382 33 33 ASP HB3 H 2.871 0.005 1 383 33 33 ASP C C 178.242 0.000 1 384 33 33 ASP CA C 56.718 0.000 1 385 33 33 ASP CB C 39.865 0.136 1 386 33 33 ASP N N 121.966 0.000 1 387 34 34 MET H H 7.565 0.001 1 388 34 34 MET HA H 4.311 0.000 1 389 34 34 MET HB2 H 2.271 0.005 2 390 34 34 MET HB3 H 2.307 0.003 2 391 34 34 MET HE H 2.069 0.004 1 392 34 34 MET HG2 H 2.636 0.004 2 393 34 34 MET HG3 H 2.949 0.003 2 394 34 34 MET C C 176.012 0.000 1 395 34 34 MET CA C 56.987 0.000 1 396 34 34 MET CB C 33.547 0.000 1 397 34 34 MET CE C 17.800 0.000 1 398 34 34 MET CG C 32.399 0.000 1 399 34 34 MET N N 117.672 0.000 1 400 35 35 GLY H H 8.069 0.002 1 401 35 35 GLY HA2 H 3.665 0.000 1 402 35 35 GLY HA3 H 4.224 0.001 1 403 35 35 GLY C C 173.460 0.000 1 404 35 35 GLY CA C 44.442 0.000 1 405 35 35 GLY N N 105.405 0.000 1 406 36 36 ILE H H 7.173 0.002 1 407 36 36 ILE HA H 3.791 0.006 1 408 36 36 ILE HB H 1.918 0.005 1 409 36 36 ILE HD1 H 0.742 0.006 1 410 36 36 ILE HG12 H 1.438 0.003 2 411 36 36 ILE HG13 H 0.626 0.004 2 412 36 36 ILE HG2 H 0.675 0.004 1 413 36 36 ILE C C 171.725 0.000 1 414 36 36 ILE CA C 62.036 0.000 1 415 36 36 ILE CB C 35.823 0.000 1 416 36 36 ILE CD1 C 13.264 0.000 1 417 36 36 ILE CG1 C 27.942 0.000 1 418 36 36 ILE CG2 C 18.312 0.212 1 419 36 36 ILE N N 121.152 0.000 1 420 37 37 VAL H H 7.153 0.001 1 421 37 37 VAL HA H 4.632 0.003 1 422 37 37 VAL HB H 2.250 0.000 1 423 37 37 VAL HG1 H 0.863 0.007 1 424 37 37 VAL HG2 H 0.686 0.005 1 425 37 37 VAL C C 176.434 0.000 1 426 37 37 VAL CA C 57.650 0.000 1 427 37 37 VAL CB C 36.078 0.000 1 428 37 37 VAL CG1 C 22.074 0.000 1 429 37 37 VAL CG2 C 17.925 0.157 1 430 37 37 VAL N N 114.165 0.000 1 431 38 38 ARG H H 8.769 0.000 1 432 38 38 ARG HA H 3.545 0.000 1 433 38 38 ARG HB2 H 1.759 0.000 2 434 38 38 ARG HB3 H 1.759 0.000 2 435 38 38 ARG HD2 H 3.254 0.000 2 436 38 38 ARG HD3 H 3.248 0.000 2 437 38 38 ARG HG2 H 1.458 0.004 2 438 38 38 ARG HG3 H 1.733 0.007 2 439 38 38 ARG C C 176.805 0.000 1 440 38 38 ARG CA C 58.823 0.000 1 441 38 38 ARG CB C 29.647 0.000 1 442 38 38 ARG CD C 43.551 0.000 1 443 38 38 ARG CG C 27.189 0.105 1 444 38 38 ARG N N 122.336 0.000 1 445 39 39 GLY H H 9.129 0.001 1 446 39 39 GLY HA2 H 4.495 0.000 2 447 39 39 GLY HA3 H 3.497 0.000 2 448 39 39 GLY C C 174.253 0.000 1 449 39 39 GLY CA C 44.773 0.000 1 450 39 39 GLY N N 114.089 0.000 1 451 40 40 THR H H 8.172 0.003 1 452 40 40 THR HA H 4.093 0.005 1 453 40 40 THR HB H 4.037 0.006 1 454 40 40 THR HG2 H 1.370 0.005 1 455 40 40 THR C C 173.262 0.000 1 456 40 40 THR CA C 64.943 0.000 1 457 40 40 THR CB C 69.737 0.000 1 458 40 40 THR CG2 C 22.328 0.000 1 459 40 40 THR N N 118.433 0.000 1 460 41 41 GLU H H 8.668 0.000 1 461 41 41 GLU HA H 5.292 0.006 1 462 41 41 GLU HB2 H 1.887 0.003 2 463 41 41 GLU HB3 H 2.001 0.000 2 464 41 41 GLU HG2 H 2.003 0.000 2 465 41 41 GLU HG3 H 2.395 0.002 2 466 41 41 GLU C C 175.715 0.000 1 467 41 41 GLU CA C 55.202 0.000 1 468 41 41 GLU CB C 31.103 0.068 1 469 41 41 GLU CG C 37.041 0.000 1 470 41 41 GLU N N 127.132 0.000 1 471 42 42 ILE H H 8.960 0.001 1 472 42 42 ILE HA H 4.602 0.003 1 473 42 42 ILE HB H 1.440 0.005 1 474 42 42 ILE HD1 H 0.594 0.000 1 475 42 42 ILE HG12 H 1.492 0.002 2 476 42 42 ILE HG13 H 0.909 0.000 2 477 42 42 ILE HG2 H 0.855 0.000 1 478 42 42 ILE C C 173.287 0.000 1 479 42 42 ILE CA C 59.945 0.000 1 480 42 42 ILE CB C 42.299 0.000 1 481 42 42 ILE CD1 C 14.115 0.000 1 482 42 42 ILE CG1 C 27.243 0.000 1 483 42 42 ILE CG2 C 19.688 0.000 1 484 42 42 ILE N N 122.913 0.000 1 485 43 43 TYR H H 8.727 0.002 1 486 43 43 TYR HA H 5.370 0.006 1 487 43 43 TYR HB2 H 2.894 0.003 2 488 43 43 TYR HB3 H 2.986 0.000 2 489 43 43 TYR HD1 H 6.773 0.000 1 490 43 43 TYR HD2 H 6.773 0.000 1 491 43 43 TYR HE1 H 6.689 0.000 1 492 43 43 TYR HE2 H 6.689 0.000 1 493 43 43 TYR C C 174.798 0.000 1 494 43 43 TYR CA C 55.702 0.000 1 495 43 43 TYR CB C 41.126 0.000 1 496 43 43 TYR CD1 C 132.540 0.000 1 497 43 43 TYR CE1 C 117.810 0.000 1 498 43 43 TYR N N 126.166 0.000 1 499 44 44 ILE H H 8.077 0.001 1 500 44 44 ILE HA H 4.183 0.002 1 501 44 44 ILE HB H 1.807 0.002 1 502 44 44 ILE HD1 H 0.678 0.008 1 503 44 44 ILE HG12 H 1.313 0.001 2 504 44 44 ILE HG13 H 0.980 0.000 2 505 44 44 ILE HG2 H 0.729 0.007 1 506 44 44 ILE C C 174.451 0.000 1 507 44 44 ILE CA C 60.840 0.160 1 508 44 44 ILE CB C 36.837 0.058 1 509 44 44 ILE CD1 C 14.085 0.000 1 510 44 44 ILE CG1 C 27.405 0.000 1 511 44 44 ILE CG2 C 18.554 0.000 1 512 44 44 ILE N N 127.369 0.000 1 513 45 45 GLU H H 8.478 0.004 1 514 45 45 GLU HA H 4.079 0.002 1 515 45 45 GLU HB2 H 1.873 0.005 2 516 45 45 GLU HB3 H 1.880 0.000 2 517 45 45 GLU HG2 H 2.218 0.001 2 518 45 45 GLU HG3 H 2.163 0.005 2 519 45 45 GLU C C 176.979 0.000 1 520 45 45 GLU CA C 57.548 0.000 1 521 45 45 GLU CB C 31.255 0.042 1 522 45 45 GLU CG C 36.289 0.000 1 523 45 45 GLU N N 128.748 0.000 1 524 46 46 GLY H H 7.890 0.003 1 525 46 46 GLY HA2 H 4.044 0.002 1 526 46 46 GLY HA3 H 4.136 0.002 1 527 46 46 GLY C C 170.511 0.000 1 528 46 46 GLY CA C 45.503 0.083 1 529 46 46 GLY N N 103.208 0.000 1 530 47 47 LYS H H 8.328 0.000 1 531 47 47 LYS HA H 4.762 0.003 1 532 47 47 LYS HB2 H 1.804 0.001 2 533 47 47 LYS HB3 H 1.662 0.000 2 534 47 47 LYS HD2 H 1.670 0.000 2 535 47 47 LYS HD3 H 1.670 0.000 2 536 47 47 LYS HE2 H 2.815 0.002 2 537 47 47 LYS HE3 H 2.791 0.000 2 538 47 47 LYS HG2 H 1.381 0.000 2 539 47 47 LYS HG3 H 1.286 0.004 2 540 47 47 LYS C C 174.526 0.000 1 541 47 47 LYS CA C 55.610 0.000 1 542 47 47 LYS CB C 36.742 0.046 1 543 47 47 LYS CD C 29.592 0.000 1 544 47 47 LYS CE C 42.351 0.000 1 545 47 47 LYS CG C 25.172 0.000 1 546 47 47 LYS N N 115.984 0.000 1 547 48 48 ALA H H 7.469 0.004 1 548 48 48 ALA HA H 4.538 0.004 1 549 48 48 ALA HB H 1.400 0.000 1 550 48 48 ALA CA C 51.165 0.000 1 551 48 48 ALA CB C 17.498 0.000 1 552 48 48 ALA N N 124.486 0.000 1 553 49 49 PRO HA H 4.299 0.000 1 554 49 49 PRO HB2 H 1.894 0.000 1 555 49 49 PRO HB3 H 2.409 0.000 1 556 49 49 PRO HD2 H 3.741 0.000 2 557 49 49 PRO HD3 H 3.871 0.001 2 558 49 49 PRO HG2 H 2.052 0.000 2 559 49 49 PRO HG3 H 2.186 0.000 2 560 49 49 PRO C C 177.970 0.000 1 561 49 49 PRO CA C 65.759 0.000 1 562 49 49 PRO CB C 31.615 0.000 1 563 49 49 PRO CD C 50.280 0.000 1 564 49 49 PRO CG C 27.823 0.000 1 565 50 50 MET H H 8.456 0.001 1 566 50 50 MET HA H 4.494 0.000 1 567 50 50 MET HB2 H 2.307 0.000 2 568 50 50 MET HB3 H 2.285 0.000 2 569 50 50 MET HG2 H 2.538 0.000 2 570 50 50 MET HG3 H 2.674 0.000 2 571 50 50 MET C C 177.103 0.000 1 572 50 50 MET CA C 55.662 0.000 1 573 50 50 MET CB C 30.399 0.000 1 574 50 50 MET CG C 32.662 0.000 1 575 50 50 MET N N 113.027 0.000 1 576 51 51 GLY H H 8.555 0.002 1 577 51 51 GLY HA2 H 4.182 0.000 2 578 51 51 GLY HA3 H 3.425 0.000 2 579 51 51 GLY C C 172.122 0.000 1 580 51 51 GLY CA C 45.869 0.000 1 581 51 51 GLY N N 107.378 0.000 1 582 52 52 ASP H H 6.810 0.002 1 583 52 52 ASP HA H 5.005 0.000 1 584 52 52 ASP HB2 H 2.782 0.007 2 585 52 52 ASP HB3 H 2.389 0.003 2 586 52 52 ASP CA C 50.309 0.000 1 587 52 52 ASP CB C 45.515 0.000 1 588 52 52 ASP N N 116.376 0.000 1 589 53 53 PRO HA H 5.518 0.002 1 590 53 53 PRO HB2 H 2.033 0.003 2 591 53 53 PRO HB3 H 2.039 0.000 2 592 53 53 PRO HD2 H 3.416 0.000 2 593 53 53 PRO HD3 H 3.427 0.000 2 594 53 53 PRO HG2 H 1.817 0.004 2 595 53 53 PRO HG3 H 1.641 0.007 2 596 53 53 PRO C C 175.021 0.000 1 597 53 53 PRO CA C 63.719 0.000 1 598 53 53 PRO CB C 35.785 0.057 1 599 53 53 PRO CD C 50.166 0.000 1 600 53 53 PRO CG C 24.289 0.000 1 601 54 54 ILE H H 9.122 0.000 1 602 54 54 ILE HA H 4.288 0.003 1 603 54 54 ILE HB H 1.633 0.000 1 604 54 54 ILE HD1 H 0.779 0.005 1 605 54 54 ILE HG12 H 1.672 0.000 2 606 54 54 ILE HG13 H 0.911 0.004 2 607 54 54 ILE HG2 H 0.886 0.000 1 608 54 54 ILE C C 173.237 0.000 1 609 54 54 ILE CA C 61.329 0.143 1 610 54 54 ILE CB C 41.013 0.000 1 611 54 54 ILE CD1 C 14.614 0.000 1 612 54 54 ILE CG1 C 27.950 0.000 1 613 54 54 ILE CG2 C 18.115 0.000 1 614 54 54 ILE N N 118.731 0.000 1 615 55 55 ALA H H 8.617 0.001 1 616 55 55 ALA HA H 4.858 0.004 1 617 55 55 ALA HB H 1.273 0.000 1 618 55 55 ALA C C 175.913 0.000 1 619 55 55 ALA CA C 51.530 0.000 1 620 55 55 ALA CB C 19.554 0.000 1 621 55 55 ALA N N 130.081 0.000 1 622 56 56 LEU H H 9.014 0.000 1 623 56 56 LEU HA H 5.293 0.005 1 624 56 56 LEU HB2 H 1.778 0.003 1 625 56 56 LEU HB3 H 1.369 0.003 1 626 56 56 LEU HD1 H 0.806 0.003 2 627 56 56 LEU HD2 H 0.783 0.002 2 628 56 56 LEU HG H 1.751 0.006 1 629 56 56 LEU C C 176.632 0.000 1 630 56 56 LEU CA C 52.754 0.000 1 631 56 56 LEU CB C 45.627 0.000 1 632 56 56 LEU CD1 C 24.892 0.000 1 633 56 56 LEU CD2 C 26.629 0.009 1 634 56 56 LEU CG C 26.453 0.000 1 635 56 56 LEU N N 121.737 0.000 1 636 57 57 ARG H H 9.296 0.005 1 637 57 57 ARG HA H 5.252 0.001 1 638 57 57 ARG HB2 H 1.891 0.006 2 639 57 57 ARG HB3 H 1.919 0.001 2 640 57 57 ARG HD2 H 3.042 0.006 2 641 57 57 ARG HD3 H 3.088 0.003 2 642 57 57 ARG HG2 H 1.546 0.001 1 643 57 57 ARG HG3 H 1.532 0.003 1 644 57 57 ARG C C 175.046 0.000 1 645 57 57 ARG CA C 54.947 0.000 1 646 57 57 ARG CB C 33.059 0.021 1 647 57 57 ARG CD C 43.100 0.000 1 648 57 57 ARG CG C 26.752 0.055 1 649 57 57 ARG N N 121.264 0.000 1 650 58 58 LEU H H 8.907 0.001 1 651 58 58 LEU HA H 4.708 0.002 1 652 58 58 LEU HB2 H 1.304 0.000 2 653 58 58 LEU HB3 H 1.832 0.003 2 654 58 58 LEU HD1 H 0.877 0.000 2 655 58 58 LEU HD2 H 0.778 0.007 2 656 58 58 LEU HG H 1.539 0.003 1 657 58 58 LEU C C 174.253 0.000 1 658 58 58 LEU CA C 54.845 0.000 1 659 58 58 LEU CB C 43.857 0.000 1 660 58 58 LEU CD1 C 24.730 0.000 1 661 58 58 LEU CD2 C 26.693 0.055 1 662 58 58 LEU CG C 27.154 0.000 1 663 58 58 LEU N N 127.576 0.000 1 664 59 59 ARG H H 9.328 0.002 1 665 59 59 ARG HA H 3.884 0.003 1 666 59 59 ARG HB2 H 1.609 0.003 2 667 59 59 ARG HB3 H 1.699 0.000 2 668 59 59 ARG HD2 H 3.339 0.003 2 669 59 59 ARG HD3 H 3.331 0.000 2 670 59 59 ARG HG2 H 1.882 0.008 2 671 59 59 ARG HG3 H 2.063 0.003 2 672 59 59 ARG C C 175.566 0.000 1 673 59 59 ARG CA C 57.334 0.122 1 674 59 59 ARG CB C 28.136 0.000 1 675 59 59 ARG CD C 43.609 0.000 1 676 59 59 ARG CG C 28.340 0.116 1 677 59 59 ARG N N 120.195 0.000 1 678 60 60 GLY H H 8.409 0.000 1 679 60 60 GLY HA2 H 4.130 0.000 2 680 60 60 GLY HA3 H 3.629 0.000 2 681 60 60 GLY C C 174.080 0.000 1 682 60 60 GLY CA C 45.266 0.000 1 683 60 60 GLY N N 104.518 0.000 1 684 61 61 TYR H H 8.184 0.001 1 685 61 61 TYR HA H 4.926 0.000 1 686 61 61 TYR HB2 H 3.108 0.000 2 687 61 61 TYR HB3 H 3.167 0.000 2 688 61 61 TYR HD1 H 7.078 0.000 1 689 61 61 TYR HD2 H 7.078 0.000 1 690 61 61 TYR HE1 H 6.787 0.000 1 691 61 61 TYR HE2 H 6.787 0.000 1 692 61 61 TYR C C 173.832 0.000 1 693 61 61 TYR CA C 56.405 0.000 1 694 61 61 TYR CB C 40.056 0.000 1 695 61 61 TYR CD1 C 134.074 0.000 1 696 61 61 TYR CE1 C 117.810 0.000 1 697 61 61 TYR N N 120.071 0.000 1 698 62 62 SER H H 8.493 0.000 1 699 62 62 SER HA H 5.270 0.003 1 700 62 62 SER HB2 H 3.782 0.000 2 701 62 62 SER HB3 H 3.932 0.005 2 702 62 62 SER C C 173.435 0.000 1 703 62 62 SER CA C 57.665 0.000 1 704 62 62 SER CB C 64.420 0.044 1 705 62 62 SER N N 116.220 0.000 1 706 63 63 LEU H H 8.751 0.000 1 707 63 63 LEU HA H 4.746 0.005 1 708 63 63 LEU HB2 H 1.559 0.000 2 709 63 63 LEU HB3 H 1.636 0.000 2 710 63 63 LEU HD1 H 1.036 0.000 2 711 63 63 LEU HD2 H 1.011 0.003 2 712 63 63 LEU HG H 1.585 0.000 1 713 63 63 LEU C C 174.749 0.000 1 714 63 63 LEU CA C 56.528 0.000 1 715 63 63 LEU CB C 46.522 0.000 1 716 63 63 LEU CD1 C 25.813 0.000 1 717 63 63 LEU CD2 C 25.732 0.000 1 718 63 63 LEU CG C 27.073 0.000 1 719 63 63 LEU N N 124.034 0.000 1 720 64 64 SER H H 8.399 0.000 1 721 64 64 SER HA H 5.369 0.005 1 722 64 64 SER HB2 H 3.619 0.007 2 723 64 64 SER HB3 H 3.658 0.000 2 724 64 64 SER C C 173.435 0.000 1 725 64 64 SER CA C 56.404 0.000 1 726 64 64 SER CB C 64.194 0.000 1 727 64 64 SER N N 117.334 0.000 1 728 65 65 LEU H H 9.046 0.000 1 729 65 65 LEU HA H 4.771 0.008 1 730 65 65 LEU HB2 H 1.680 0.000 2 731 65 65 LEU HB3 H 1.279 0.002 2 732 65 65 LEU HD1 H 0.864 0.006 2 733 65 65 LEU HD2 H 0.774 0.003 2 734 65 65 LEU HG H 1.711 0.003 1 735 65 65 LEU C C 176.037 0.000 1 736 65 65 LEU CA C 52.958 0.000 1 737 65 65 LEU CB C 46.634 0.000 1 738 65 65 LEU CD1 C 25.205 0.000 1 739 65 65 LEU CD2 C 25.380 0.000 1 740 65 65 LEU CG C 26.683 0.154 1 741 65 65 LEU N N 126.144 0.000 1 742 66 66 ARG H H 8.836 0.002 1 743 66 66 ARG HA H 4.608 0.003 1 744 66 66 ARG HB2 H 2.261 0.001 2 745 66 66 ARG HB3 H 1.615 0.003 2 746 66 66 ARG HD2 H 3.047 0.002 2 747 66 66 ARG HD3 H 3.299 0.000 2 748 66 66 ARG HG2 H 1.850 0.000 2 749 66 66 ARG HG3 H 1.699 0.000 2 750 66 66 ARG C C 178.738 0.000 1 751 66 66 ARG CA C 53.876 0.000 1 752 66 66 ARG CB C 29.167 0.000 1 753 66 66 ARG CD C 41.463 0.000 1 754 66 66 ARG CG C 26.247 0.000 1 755 66 66 ARG N N 120.645 0.000 1 756 67 67 LYS H H 9.188 0.002 1 757 67 67 LYS HA H 3.820 0.005 1 758 67 67 LYS HB2 H 1.736 0.000 2 759 67 67 LYS HB3 H 1.942 0.000 2 760 67 67 LYS HD2 H 1.620 0.000 2 761 67 67 LYS HD3 H 1.624 0.002 2 762 67 67 LYS HE2 H 2.906 0.000 2 763 67 67 LYS HE3 H 2.915 0.000 2 764 67 67 LYS HG2 H 1.470 0.007 2 765 67 67 LYS HG3 H 1.308 0.001 2 766 67 67 LYS C C 177.400 0.000 1 767 67 67 LYS CA C 60.427 0.000 1 768 67 67 LYS CB C 31.921 0.000 1 769 67 67 LYS CD C 29.456 0.062 1 770 67 67 LYS CE C 42.111 0.000 1 771 67 67 LYS CG C 24.855 0.000 1 772 67 67 LYS N N 126.268 0.000 1 773 68 68 SER H H 8.520 0.001 1 774 68 68 SER HA H 3.942 0.000 1 775 68 68 SER HB2 H 3.864 0.000 2 776 68 68 SER HB3 H 3.793 0.000 2 777 68 68 SER C C 175.566 0.000 1 778 68 68 SER CA C 60.863 0.000 1 779 68 68 SER CB C 62.010 0.000 1 780 68 68 SER N N 110.712 0.000 1 781 69 69 GLU H H 6.913 0.001 1 782 69 69 GLU HA H 4.158 0.003 1 783 69 69 GLU HB2 H 2.399 0.005 1 784 69 69 GLU HB3 H 1.726 0.000 1 785 69 69 GLU HG2 H 2.179 0.006 2 786 69 69 GLU HG3 H 2.234 0.000 2 787 69 69 GLU C C 177.028 0.000 1 788 69 69 GLU CA C 57.854 0.000 1 789 69 69 GLU CB C 30.124 0.000 1 790 69 69 GLU CG C 36.906 0.065 1 791 69 69 GLU N N 120.431 0.000 1 792 70 70 ALA H H 8.233 0.002 1 793 70 70 ALA HA H 3.884 0.004 1 794 70 70 ALA HB H 1.303 0.000 1 795 70 70 ALA C C 177.970 0.000 1 796 70 70 ALA CA C 54.386 0.000 1 797 70 70 ALA CB C 19.138 0.000 1 798 70 70 ALA N N 118.910 0.092 1 799 71 71 LYS H H 7.633 0.002 1 800 71 71 LYS HA H 4.256 0.004 1 801 71 71 LYS HB2 H 1.678 0.000 2 802 71 71 LYS HB3 H 1.798 0.006 2 803 71 71 LYS HD2 H 1.619 0.001 2 804 71 71 LYS HD3 H 1.615 0.000 2 805 71 71 LYS HE2 H 2.992 0.000 2 806 71 71 LYS HE3 H 2.996 0.000 2 807 71 71 LYS HG2 H 1.424 0.000 2 808 71 71 LYS HG3 H 1.400 0.000 2 809 71 71 LYS C C 175.988 0.000 1 810 71 71 LYS CA C 57.803 0.000 1 811 71 71 LYS CB C 32.178 0.000 1 812 71 71 LYS CD C 29.433 0.057 1 813 71 71 LYS CE C 42.141 0.000 1 814 71 71 LYS CG C 23.908 0.000 1 815 71 71 LYS N N 112.812 0.000 1 816 72 72 ASP H H 7.142 0.002 1 817 72 72 ASP HA H 4.749 0.004 1 818 72 72 ASP HB2 H 2.712 0.005 1 819 72 72 ASP HB3 H 2.882 0.005 1 820 72 72 ASP C C 174.203 0.000 1 821 72 72 ASP CA C 53.774 0.000 1 822 72 72 ASP CB C 40.318 0.095 1 823 72 72 ASP N N 117.682 0.000 1 824 73 73 ILE H H 7.621 0.000 1 825 73 73 ILE HA H 4.181 0.006 1 826 73 73 ILE HB H 1.927 0.004 1 827 73 73 ILE HD1 H 0.678 0.001 1 828 73 73 ILE HG12 H 1.847 0.002 2 829 73 73 ILE HG13 H 0.686 0.000 2 830 73 73 ILE HG2 H 0.751 0.001 1 831 73 73 ILE C C 173.584 0.000 1 832 73 73 ILE CA C 61.136 0.097 1 833 73 73 ILE CB C 38.832 0.000 1 834 73 73 ILE CD1 C 18.485 0.038 1 835 73 73 ILE CG1 C 27.425 0.000 1 836 73 73 ILE CG2 C 16.059 0.000 1 837 73 73 ILE N N 120.935 0.000 1 838 74 74 LEU H H 8.696 0.001 1 839 74 74 LEU HA H 4.863 0.000 1 840 74 74 LEU HB2 H 1.092 0.005 2 841 74 74 LEU HB3 H 1.587 0.005 2 842 74 74 LEU HD1 H 0.728 0.008 2 843 74 74 LEU HD2 H 0.606 0.007 2 844 74 74 LEU HG H 1.446 0.000 1 845 74 74 LEU C C 178.218 0.000 1 846 74 74 LEU CA C 53.142 0.000 1 847 74 74 LEU CB C 43.064 0.000 1 848 74 74 LEU CD1 C 24.920 0.000 1 849 74 74 LEU CD2 C 22.403 0.000 1 850 74 74 LEU CG C 26.719 0.000 1 851 74 74 LEU N N 127.049 0.000 1 852 75 75 VAL H H 9.553 0.002 1 853 75 75 VAL HA H 5.338 0.003 1 854 75 75 VAL HB H 1.990 0.004 1 855 75 75 VAL HG1 H 0.817 0.000 1 856 75 75 VAL HG2 H 0.625 0.007 1 857 75 75 VAL C C 173.609 0.000 1 858 75 75 VAL CA C 58.415 0.000 1 859 75 75 VAL CB C 36.296 0.000 1 860 75 75 VAL CG1 C 23.038 0.000 1 861 75 75 VAL CG2 C 18.428 0.000 1 862 75 75 VAL N N 115.344 0.000 1 863 76 76 GLU H H 8.775 0.002 1 864 76 76 GLU HA H 4.786 0.004 1 865 76 76 GLU HB2 H 1.907 0.000 2 866 76 76 GLU HB3 H 1.914 0.000 2 867 76 76 GLU HG2 H 2.106 0.000 2 868 76 76 GLU HG3 H 2.100 0.000 2 869 76 76 GLU C C 175.641 0.000 1 870 76 76 GLU CA C 53.723 0.000 1 871 76 76 GLU CB C 33.015 0.000 1 872 76 76 GLU CG C 35.877 0.000 1 873 76 76 GLU N N 118.403 0.000 1 874 77 77 VAL H H 8.871 0.000 1 875 77 77 VAL HA H 3.967 0.007 1 876 77 77 VAL HB H 1.995 0.003 1 877 77 77 VAL HG1 H 0.966 0.001 2 878 77 77 VAL HG2 H 0.829 0.000 2 879 77 77 VAL C C 175.913 0.000 1 880 77 77 VAL CA C 63.668 0.000 1 881 77 77 VAL CB C 31.856 0.000 1 882 77 77 VAL CG1 C 22.237 0.094 1 883 77 77 VAL CG2 C 23.012 0.000 1 884 77 77 VAL N N 125.258 0.000 1 885 78 78 LEU H H 8.796 0.002 1 886 78 78 LEU HA H 4.454 0.001 1 887 78 78 LEU HB2 H 1.397 0.001 2 888 78 78 LEU HB3 H 1.542 0.000 2 889 78 78 LEU HD1 H 0.770 0.000 2 890 78 78 LEU HD2 H 0.781 0.000 2 891 78 78 LEU HG H 1.542 0.000 1 892 78 78 LEU C C 176.260 0.000 1 893 78 78 LEU CA C 54.487 0.008 1 894 78 78 LEU CB C 41.822 0.000 1 895 78 78 LEU CD1 C 24.730 0.000 1 896 78 78 LEU CD2 C 22.595 0.000 1 897 78 78 LEU CG C 26.618 0.000 1 898 78 78 LEU N N 129.285 0.000 1 899 79 79 LEU H H 8.211 0.000 1 900 79 79 LEU HA H 4.457 0.001 1 901 79 79 LEU HB2 H 1.561 0.000 2 902 79 79 LEU HB3 H 1.481 0.000 2 903 79 79 LEU HD1 H 0.903 0.000 1 904 79 79 LEU HD2 H 0.854 0.000 1 905 79 79 LEU HG H 1.512 0.000 1 906 79 79 LEU C C 176.582 0.000 1 907 79 79 LEU CA C 54.477 0.005 1 908 79 79 LEU CB C 43.251 0.000 1 909 79 79 LEU CD1 C 24.730 0.000 1 910 79 79 LEU CD2 C 23.674 0.000 1 911 79 79 LEU CG C 26.510 0.000 1 912 79 79 LEU N N 123.126 0.000 1 913 80 80 GLU H H 8.504 0.000 1 914 80 80 GLU HA H 4.282 0.000 1 915 80 80 GLU HB2 H 1.891 0.000 2 916 80 80 GLU HB3 H 1.844 0.000 2 917 80 80 GLU HG2 H 2.127 0.000 2 918 80 80 GLU HG3 H 2.170 0.000 2 919 80 80 GLU C C 175.938 0.000 1 920 80 80 GLU CA C 55.916 0.000 1 921 80 80 GLU CB C 30.749 0.000 1 922 80 80 GLU CG C 36.162 0.000 1 923 80 80 GLU N N 122.468 0.000 1 924 81 81 HIS H H 8.398 0.000 1 925 81 81 HIS HA H 4.571 0.000 1 926 81 81 HIS HB2 H 3.023 0.000 2 927 81 81 HIS HB3 H 3.018 0.000 2 928 81 81 HIS HD2 H 7.080 0.000 1 929 81 81 HIS HE1 H 8.080 0.000 1 930 81 81 HIS C C 173.906 0.000 1 931 81 81 HIS CA C 55.763 0.000 1 932 81 81 HIS CB C 29.933 0.000 1 933 81 81 HIS CD2 C 119.840 0.000 1 934 81 81 HIS CE1 C 136.050 0.000 1 935 81 81 HIS N N 120.282 0.000 1 936 82 82 HIS H H 8.098 0.000 1 937 82 82 HIS HA H 4.621 0.000 1 938 82 82 HIS HB2 H 3.055 0.000 2 939 82 82 HIS HB3 H 3.055 0.000 2 940 82 82 HIS HD2 H 7.080 0.000 1 941 82 82 HIS HE1 H 8.080 0.000 1 942 82 82 HIS CA C 56.370 0.000 1 943 82 82 HIS CB C 30.065 0.000 1 944 82 82 HIS CD2 C 119.840 0.000 1 945 82 82 HIS CE1 C 136.050 0.000 1 946 82 82 HIS N N 125.238 0.000 1 947 83 83 HIS H H 8.250 0.000 1 stop_ save_