data_15634 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Putative Ferrous Iron Transport Protein C (FeoC) of Klebsiella pneumoniae ; _BMRB_accession_number 15634 _BMRB_flat_file_name bmr15634.str _Entry_type original _Submission_date 2008-01-23 _Accession_date 2008-01-23 _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 Hung Kuo-Wei . . 2 Lin Yi-Chao . . 3 Chen Jia-Hui . . 4 Huang Tai-Huang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 436 "13C chemical shifts" 322 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-07-19 original author . stop_ _Original_release_date 2012-07-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure note: the ferrous iron transport protein C (FeoC) from Klebsiella pneumoniae' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22580893 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hung Kuo-Wei . . 2 Juan Tzu-hsuan . . 3 Hsu Yen-lan . . 4 Huang Tai-Huang . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 53 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 161 _Page_last 165 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FeoC_monomer _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FeoC_monomer $FeoC 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_FeoC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FeoC _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; MASLMEVRDMLALQGRMEAK QLSARLQTPQPLIDAMLERM EAMGKVVRISETSEGCLSGS CKSCPEGKAACRQEWWALRL EHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 SER 4 LEU 5 MET 6 GLU 7 VAL 8 ARG 9 ASP 10 MET 11 LEU 12 ALA 13 LEU 14 GLN 15 GLY 16 ARG 17 MET 18 GLU 19 ALA 20 LYS 21 GLN 22 LEU 23 SER 24 ALA 25 ARG 26 LEU 27 GLN 28 THR 29 PRO 30 GLN 31 PRO 32 LEU 33 ILE 34 ASP 35 ALA 36 MET 37 LEU 38 GLU 39 ARG 40 MET 41 GLU 42 ALA 43 MET 44 GLY 45 LYS 46 VAL 47 VAL 48 ARG 49 ILE 50 SER 51 GLU 52 THR 53 SER 54 GLU 55 GLY 56 CYS 57 LEU 58 SER 59 GLY 60 SER 61 CYS 62 LYS 63 SER 64 CYS 65 PRO 66 GLU 67 GLY 68 LYS 69 ALA 70 ALA 71 CYS 72 ARG 73 GLN 74 GLU 75 TRP 76 TRP 77 ALA 78 LEU 79 ARG 80 LEU 81 GLU 82 HIS 83 HIS 84 HIS 85 HIS 86 HIS 87 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 2K02 "Solution Structure Of Putative Ferrous Iron Transport Protein C (Feoc) Of Klebsiella Pneumoniae" 100.00 87 100.00 100.00 9.70e-55 PDB 4AWX "Moonlighting Functions Of Feoc In The Regulation Of Ferrous Iron Transport In Feo" 91.95 84 100.00 100.00 1.56e-48 DBJ BAH65555 "putative transcriptional regulator [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 90.80 79 100.00 100.00 4.90e-48 EMBL CCI74918 "feoC [Klebsiella pneumoniae subsp. rhinoscleromatis SB3432]" 90.80 79 98.73 100.00 1.45e-47 EMBL CCM84295 "FIG00731791: hypothetical protein [Klebsiella pneumoniae subsp. pneumoniae ST258-K26BO]" 90.80 79 100.00 100.00 4.90e-48 EMBL CCM86612 "FIG00731791: hypothetical protein [Klebsiella pneumoniae subsp. pneumoniae ST258-K28BO]" 90.80 79 100.00 100.00 4.90e-48 EMBL CCM95893 "FIG00731791: hypothetical protein [Klebsiella pneumoniae subsp. pneumoniae ST512-K30BO]" 90.80 79 100.00 100.00 4.90e-48 EMBL CCN31899 "conserved hypothetical protein [Klebsiella pneumoniae subsp. pneumoniae Ecl8]" 90.80 79 100.00 100.00 4.90e-48 GB ABR79167 "putative transcriptional regulator [Klebsiella pneumoniae subsp. pneumoniae MGH 78578]" 86.21 75 100.00 100.00 1.97e-45 GB ACI11375 "conserved hypothetical protein [Klebsiella pneumoniae 342]" 90.80 79 97.47 100.00 1.28e-46 GB ADC56252 "Protein of unknown function DUF1920 [Klebsiella variicola At-22]" 90.80 79 100.00 100.00 4.90e-48 GB AEK00265 "ferrous iron transport protein FeoC [Klebsiella pneumoniae KCTC 2242]" 90.80 79 100.00 100.00 4.90e-48 GB AEW63630 "Putative Ferrous Iron Transport Protein C (Feoc) [Klebsiella pneumoniae subsp. pneumoniae HS11286]" 90.80 79 100.00 100.00 4.90e-48 REF WP_002920509 "MULTISPECIES: ferrous iron transporter C [Enterobacteriaceae]" 90.80 79 100.00 100.00 4.90e-48 REF WP_004174022 "iron transporter [Klebsiella pneumoniae]" 90.80 79 98.73 98.73 8.21e-47 REF WP_004202151 "MULTISPECIES: ferrous iron transporter C [Enterobacteriaceae]" 90.80 79 97.47 100.00 1.28e-46 REF WP_004889448 "ferrous iron transporter FeoC [Klebsiella pneumoniae]" 90.80 79 98.73 98.73 6.46e-47 REF WP_009486058 "iron transporter [Klebsiella pneumoniae]" 86.21 75 100.00 100.00 1.97e-45 SP A6TF33 "RecName: Full=Ferrous iron transport protein C" 90.80 79 100.00 100.00 4.90e-48 SP B5XTS6 "RecName: Full=Ferrous iron transport protein C" 90.80 79 97.47 100.00 1.28e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FeoC 'Klebsiella pneumoniae' 573 Bacteria . Klebsiella pneumoniae 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 $FeoC 'recombinant technology' . Escherichia coli . pET22b(+) 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 $FeoC 0.7 mM '[U-13C; U-15N]' TRIS 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' DTT 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_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' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 288 . 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 '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '3D HBHA(CO)NH' '3D HCCH-TOCSY' 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 FeoC_monomer _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 ALA HA H 4.316 0.004 1 2 2 2 ALA HB H 1.347 0.002 1 3 2 2 ALA C C 172.799 0.03 1 4 2 2 ALA CA C 51.271 0.068 1 5 2 2 ALA CB C 20.623 0.03 1 6 3 3 SER H H 8.817 0.015 1 7 3 3 SER HA H 4.702 0.002 1 8 3 3 SER HB2 H 3.922 0.005 2 9 3 3 SER HB3 H 4.29 0.03 2 10 3 3 SER C C 174.467 0.03 1 11 3 3 SER CA C 56.088 0.03 1 12 3 3 SER CB C 66.058 0.022 1 13 3 3 SER N N 116.882 0.046 1 14 4 4 LEU H H 8.647 0.003 1 15 4 4 LEU HA H 3.965 0.003 1 16 4 4 LEU HB2 H 1.552 0.001 2 17 4 4 LEU HB3 H 1.737 0.002 2 18 4 4 LEU HD1 H 0.832 0.001 1 19 4 4 LEU HD2 H 0.889 0.002 1 20 4 4 LEU HG H 1.778 0.002 1 21 4 4 LEU C C 179.56 0.03 1 22 4 4 LEU CA C 58.895 0.041 1 23 4 4 LEU CB C 41.579 0.051 1 24 4 4 LEU CD1 C 23.894 0.03 2 25 4 4 LEU CD2 C 25.703 0.03 2 26 4 4 LEU CG C 27.315 0.038 1 27 4 4 LEU N N 121.065 0.067 1 28 5 5 MET H H 8.186 0.005 1 29 5 5 MET HA H 4.032 0.002 1 30 5 5 MET HB2 H 1.967 0.002 1 31 5 5 MET HB3 H 1.967 0.002 1 32 5 5 MET HG2 H 2.56 0.002 1 33 5 5 MET HG3 H 2.56 0.002 1 34 5 5 MET C C 177.655 0.03 1 35 5 5 MET CA C 57.97 0.03 1 36 5 5 MET CB C 31.841 0.013 1 37 5 5 MET CG C 32.347 0.012 1 38 5 5 MET N N 116.674 0.016 1 39 6 6 GLU H H 7.701 0.006 1 40 6 6 GLU HA H 4.024 0.005 1 41 6 6 GLU HB2 H 1.919 0.003 2 42 6 6 GLU HB3 H 2.267 0.013 2 43 6 6 GLU C C 180.386 0.03 1 44 6 6 GLU CA C 59.45 0.03 1 45 6 6 GLU CB C 30.263 0.03 1 46 6 6 GLU N N 118.632 0.009 1 47 7 7 VAL H H 7.639 0.005 1 48 7 7 VAL HA H 3.352 0.002 1 49 7 7 VAL HB H 2.123 0.002 1 50 7 7 VAL HG1 H 0.64 0.03 2 51 7 7 VAL HG2 H 0.8 0.03 2 52 7 7 VAL C C 176.901 0.03 1 53 7 7 VAL CA C 66.82 0.03 1 54 7 7 VAL CB C 31.269 0.03 1 55 7 7 VAL CG1 C 21.928 0.03 2 56 7 7 VAL CG2 C 23.155 0.03 2 57 7 7 VAL N N 119.855 0.04 1 58 8 8 ARG H H 8.225 0.006 1 59 8 8 ARG HA H 3.595 0.003 1 60 8 8 ARG HB2 H 1.815 0.01 2 61 8 8 ARG HB3 H 2.026 0.002 2 62 8 8 ARG HD2 H 3.095 0.009 2 63 8 8 ARG HD3 H 3.188 0.002 2 64 8 8 ARG HG2 H 1.438 0.002 2 65 8 8 ARG HG3 H 1.796 0.002 2 66 8 8 ARG C C 178.159 0.03 1 67 8 8 ARG CA C 60.22 0.03 1 68 8 8 ARG CB C 29.499 0.048 1 69 8 8 ARG CD C 42.846 0.079 1 70 8 8 ARG CG C 26.573 0.013 1 71 8 8 ARG N N 119.343 0.061 1 72 9 9 ASP H H 8.819 0.012 1 73 9 9 ASP HA H 4.314 0.006 1 74 9 9 ASP HB2 H 2.573 0.006 2 75 9 9 ASP HB3 H 2.672 0.006 2 76 9 9 ASP C C 178.759 0.03 1 77 9 9 ASP CA C 56.948 0.03 1 78 9 9 ASP CB C 39.543 0.001 1 79 9 9 ASP N N 117.767 0.064 1 80 10 10 MET H H 7.704 0.001 1 81 10 10 MET HA H 4.366 0.005 1 82 10 10 MET HB2 H 1.987 0.002 2 83 10 10 MET HB3 H 2.182 0.004 2 84 10 10 MET HG2 H 2.476 0.003 1 85 10 10 MET HG3 H 2.476 0.003 1 86 10 10 MET C C 178.232 0.03 1 87 10 10 MET CA C 58.233 0.03 1 88 10 10 MET CB C 31.97 0.06 1 89 10 10 MET CG C 32.386 0.068 1 90 10 10 MET N N 120.718 0.007 1 91 11 11 LEU H H 8.088 0.003 1 92 11 11 LEU HA H 4.105 0.002 1 93 11 11 LEU HB2 H 1.285 0.004 2 94 11 11 LEU HB3 H 1.946 0.003 2 95 11 11 LEU HD1 H 0.59 0.001 2 96 11 11 LEU HD2 H 0.869 0.001 2 97 11 11 LEU HG H 1.786 0.005 1 98 11 11 LEU C C 180.409 0.03 1 99 11 11 LEU CA C 57.454 0.03 1 100 11 11 LEU CB C 42.005 0.027 1 101 11 11 LEU CD1 C 26.518 0.03 2 102 11 11 LEU CD2 C 23.493 0.03 2 103 11 11 LEU CG C 26.503 0.03 1 104 11 11 LEU N N 118.83 0.006 1 105 12 12 ALA H H 8.561 0.004 1 106 12 12 ALA HA H 4.023 0.002 1 107 12 12 ALA HB H 1.462 0.001 1 108 12 12 ALA C C 179.825 0.03 1 109 12 12 ALA CA C 54.704 0.03 1 110 12 12 ALA CB C 18.162 0.03 1 111 12 12 ALA N N 121.79 0.013 1 112 13 13 LEU H H 7.584 0.001 1 113 13 13 LEU HA H 4.182 0.013 1 114 13 13 LEU HB2 H 1.748 0.002 2 115 13 13 LEU HB3 H 1.826 0.005 2 116 13 13 LEU HD1 H 0.888 0.003 1 117 13 13 LEU HD2 H 0.888 0.003 1 118 13 13 LEU HG H 1.657 0.009 1 119 13 13 LEU C C 179.025 0.03 1 120 13 13 LEU CA C 57.09 0.03 1 121 13 13 LEU CB C 43.104 0.066 1 122 13 13 LEU CD1 C 24.184 0.03 1 123 13 13 LEU CD2 C 24.184 0.03 1 124 13 13 LEU CG C 27.078 0.006 1 125 13 13 LEU N N 117.43 0.002 1 126 14 14 GLN H H 8.373 0.012 1 127 14 14 GLN HA H 4.332 0.003 1 128 14 14 GLN HB2 H 2.067 0.084 2 129 14 14 GLN HB3 H 2.233 0.003 2 130 14 14 GLN HG2 H 2.452 0.004 1 131 14 14 GLN HG3 H 2.452 0.004 1 132 14 14 GLN C C 177.617 0.03 1 133 14 14 GLN CA C 55.807 0.03 1 134 14 14 GLN CB C 30.155 0.147 1 135 14 14 GLN CG C 34.23 0.03 1 136 14 14 GLN N N 114.687 0.007 1 137 15 15 GLY H H 8.176 0.03 1 138 15 15 GLY HA2 H 3.601 0.011 2 139 15 15 GLY HA3 H 4.325 0.003 2 140 15 15 GLY C C 173.055 0.03 1 141 15 15 GLY CA C 45.243 0.013 1 142 15 15 GLY N N 111.189 0.006 1 143 16 16 ARG H H 7.851 0.009 1 144 16 16 ARG HA H 5.228 0.002 1 145 16 16 ARG HB2 H 1.591 0.002 2 146 16 16 ARG HB3 H 1.737 0.002 2 147 16 16 ARG HD2 H 2.32 0.008 2 148 16 16 ARG HD3 H 2.558 0.004 2 149 16 16 ARG HG2 H 1.296 0.003 2 150 16 16 ARG HG3 H 1.502 0.002 2 151 16 16 ARG C C 176.571 0.03 1 152 16 16 ARG CA C 55.259 0.03 1 153 16 16 ARG CB C 31.775 0.021 1 154 16 16 ARG CD C 43.573 0.023 1 155 16 16 ARG CG C 25.484 0.035 1 156 16 16 ARG N N 117.444 0.023 1 157 17 17 MET H H 9.113 0.006 1 158 17 17 MET HA H 5.127 0.005 1 159 17 17 MET HB2 H 1.684 0.005 2 160 17 17 MET HB3 H 2.252 0.004 2 161 17 17 MET HG2 H 2.562 0.003 2 162 17 17 MET HG3 H 2.66 0.005 2 163 17 17 MET C C 175.589 0.03 1 164 17 17 MET CA C 55.701 0.03 1 165 17 17 MET CB C 39.652 0.058 1 166 17 17 MET CG C 32.574 0.007 1 167 17 17 MET N N 118.901 0.025 1 168 18 18 GLU H H 9.013 0.007 1 169 18 18 GLU HA H 4.717 0.001 1 170 18 18 GLU HB2 H 1.614 0.002 2 171 18 18 GLU HB3 H 2.221 0.003 2 172 18 18 GLU HG2 H 1.577 0.003 1 173 18 18 GLU HG3 H 1.577 0.003 1 174 18 18 GLU C C 178.534 0.03 1 175 18 18 GLU CA C 55.63 0.03 1 176 18 18 GLU CB C 31.64 0.023 1 177 18 18 GLU CG C 36.147 0.005 1 178 18 18 GLU N N 121.493 0.04 1 179 19 19 ALA H H 10.082 0.007 1 180 19 19 ALA HA H 3.824 0.005 1 181 19 19 ALA HB H 1.411 0.001 1 182 19 19 ALA C C 180.742 0.03 1 183 19 19 ALA CA C 56.165 0.045 1 184 19 19 ALA CB C 17.919 0.03 1 185 19 19 ALA N N 128.361 0.136 1 186 20 20 LYS H H 9.145 0.011 1 187 20 20 LYS HA H 4.371 0.001 1 188 20 20 LYS HB2 H 1.748 0.002 2 189 20 20 LYS HB3 H 1.866 0.001 2 190 20 20 LYS HD2 H 1.636 0.012 1 191 20 20 LYS HD3 H 1.636 0.012 1 192 20 20 LYS HE2 H 2.941 0.001 1 193 20 20 LYS HE3 H 2.941 0.001 1 194 20 20 LYS HG2 H 1.367 0.002 1 195 20 20 LYS HG3 H 1.367 0.002 1 196 20 20 LYS C C 179.151 0.03 1 197 20 20 LYS CA C 58.719 0.045 1 198 20 20 LYS CB C 31.849 0.049 1 199 20 20 LYS CD C 28.934 0.03 1 200 20 20 LYS CE C 41.928 0.03 1 201 20 20 LYS CG C 24.523 0.03 1 202 20 20 LYS N N 117.371 0.008 1 203 21 21 GLN H H 7.067 0.001 1 204 21 21 GLN HA H 4.321 0.008 1 205 21 21 GLN HB2 H 2.152 0.003 2 206 21 21 GLN HB3 H 2.399 0.001 2 207 21 21 GLN HG2 H 2.455 0.002 1 208 21 21 GLN HG3 H 2.455 0.002 1 209 21 21 GLN C C 178.703 0.03 1 210 21 21 GLN CA C 57.91 0.03 1 211 21 21 GLN CB C 29.146 0.079 1 212 21 21 GLN CG C 33.684 0.03 1 213 21 21 GLN N N 119.348 0.002 1 214 22 22 LEU H H 7.695 0.003 1 215 22 22 LEU HA H 3.844 0.004 1 216 22 22 LEU HB2 H 1.231 0.003 2 217 22 22 LEU HB3 H 1.959 0.004 2 218 22 22 LEU HD1 H 0.725 0.002 2 219 22 22 LEU HD2 H 0.848 0.004 2 220 22 22 LEU HG H 1.531 0.001 1 221 22 22 LEU C C 177.828 0.03 1 222 22 22 LEU CA C 58.494 0.03 1 223 22 22 LEU CB C 43.229 0.011 1 224 22 22 LEU CD1 C 26.148 0.03 2 225 22 22 LEU CD2 C 25.451 0.03 2 226 22 22 LEU CG C 27.579 0.03 1 227 22 22 LEU N N 120.979 0.022 1 228 23 23 SER H H 7.909 0.003 1 229 23 23 SER HA H 4.038 0.005 1 230 23 23 SER HB2 H 3.765 0.002 2 231 23 23 SER HB3 H 3.908 0.002 2 232 23 23 SER C C 176.767 0.03 1 233 23 23 SER CA C 61.243 0.03 1 234 23 23 SER CB C 63.075 0.011 1 235 23 23 SER N N 110.774 0.035 1 236 24 24 ALA H H 7.523 0.001 1 237 24 24 ALA HA H 4.141 0.003 1 238 24 24 ALA HB H 1.517 0.001 1 239 24 24 ALA C C 181.608 0.03 1 240 24 24 ALA CA C 54.869 0.03 1 241 24 24 ALA CB C 18.31 0.03 1 242 24 24 ALA N N 120.838 0.014 1 243 25 25 ARG H H 8.482 0.007 1 244 25 25 ARG HA H 4.113 0.001 1 245 25 25 ARG HB2 H 1.843 0.002 1 246 25 25 ARG HB3 H 1.843 0.002 1 247 25 25 ARG HD2 H 3.204 0.001 1 248 25 25 ARG HD3 H 3.204 0.001 1 249 25 25 ARG HG2 H 1.803 0.011 1 250 25 25 ARG HG3 H 1.803 0.011 1 251 25 25 ARG C C 178.561 0.03 1 252 25 25 ARG CA C 58.29 0.03 1 253 25 25 ARG CB C 30.205 0.03 1 254 25 25 ARG CD C 42.428 0.03 1 255 25 25 ARG CG C 27.287 0.03 1 256 25 25 ARG N N 116.774 0.015 1 257 26 26 LEU H H 7.976 0.003 1 258 26 26 LEU HA H 4.462 0.001 1 259 26 26 LEU HB2 H 1.618 0.001 1 260 26 26 LEU HB3 H 1.618 0.001 1 261 26 26 LEU HD1 H 0.628 0.004 2 262 26 26 LEU HD2 H 0.784 0.005 2 263 26 26 LEU HG H 1.596 0.002 1 264 26 26 LEU C C 176.643 0.03 1 265 26 26 LEU CA C 53.893 0.03 1 266 26 26 LEU CB C 40.535 0.03 1 267 26 26 LEU CD1 C 27.16 0.03 2 268 26 26 LEU CD2 C 23.048 0.03 2 269 26 26 LEU CG C 27.061 0.03 1 270 26 26 LEU N N 114.632 0.001 1 271 27 27 GLN H H 7.765 0.001 1 272 27 27 GLN HA H 3.928 0.003 1 273 27 27 GLN HB2 H 2.06 0.004 2 274 27 27 GLN HB3 H 2.144 0.001 2 275 27 27 GLN HG2 H 2.267 0.006 1 276 27 27 GLN HG3 H 2.267 0.006 1 277 27 27 GLN C C 174.615 0.03 1 278 27 27 GLN CA C 56.415 0.03 1 279 27 27 GLN CB C 26.623 0.125 1 280 27 27 GLN CG C 34.006 0.045 1 281 27 27 GLN N N 121.373 0.001 1 282 28 28 THR H H 8.044 0.004 1 283 28 28 THR HA H 4.888 0.001 1 284 28 28 THR HB H 3.383 0.005 1 285 28 28 THR HG2 H 1.213 0.001 1 286 28 28 THR CA C 59.69 0.03 1 287 28 28 THR CB C 73.957 0.03 1 288 28 28 THR CG2 C 19.699 0.03 1 289 28 28 THR N N 114.109 0.007 1 290 29 29 PRO HA H 4.201 0.004 1 291 29 29 PRO HB2 H 1.869 0.006 2 292 29 29 PRO HB3 H 2.436 0.004 2 293 29 29 PRO HG2 H 1.976 0.03 2 294 29 29 PRO HG3 H 2.129 0.03 2 295 29 29 PRO C C 176.882 0.03 1 296 29 29 PRO CA C 63.391 0.017 1 297 29 29 PRO CB C 33.45 0.03 1 298 30 30 GLN H H 9.159 0.011 1 299 30 30 GLN HA H 3.752 0.002 1 300 30 30 GLN HB2 H 2.067 0.001 2 301 30 30 GLN HB3 H 2.154 0.009 2 302 30 30 GLN HG2 H 2.133 0.005 2 303 30 30 GLN HG3 H 2.45 0.002 2 304 30 30 GLN CA C 60.133 0.04 1 305 30 30 GLN CB C 26.418 0.005 1 306 30 30 GLN CG C 33.133 0.136 1 307 30 30 GLN N N 125.79 0.004 1 308 31 31 PRO HA H 4.381 0.003 1 309 31 31 PRO HB2 H 1.704 0.006 2 310 31 31 PRO HB3 H 2.346 0.005 2 311 31 31 PRO HD2 H 3.397 0.003 2 312 31 31 PRO HD3 H 3.758 0.01 2 313 31 31 PRO HG2 H 1.956 0.003 2 314 31 31 PRO HG3 H 2.032 0.003 2 315 31 31 PRO C C 179.962 0.03 1 316 31 31 PRO CA C 66.253 0.03 1 317 31 31 PRO CB C 30.757 0.113 1 318 31 31 PRO CD C 50.091 0.016 1 319 31 31 PRO CG C 28.437 0.03 1 320 32 32 LEU H H 7.051 0.001 1 321 32 32 LEU HA H 4.154 0.003 1 322 32 32 LEU HB2 H 1.446 0.003 2 323 32 32 LEU HB3 H 1.765 0.003 2 324 32 32 LEU HD1 H 0.809 0.001 2 325 32 32 LEU HD2 H 0.893 0.002 2 326 32 32 LEU HG H 1.64 0.001 1 327 32 32 LEU C C 180.12 0.03 1 328 32 32 LEU CA C 57.146 0.091 1 329 32 32 LEU CB C 41.01 0.03 1 330 32 32 LEU CD1 C 22.942 0.03 2 331 32 32 LEU CD2 C 25.058 0.03 2 332 32 32 LEU CG C 28.043 0.03 1 333 32 32 LEU N N 115.358 0.012 1 334 33 33 ILE H H 7.231 0.003 1 335 33 33 ILE HA H 3.586 0.002 1 336 33 33 ILE HB H 2.162 0.005 1 337 33 33 ILE HD1 H 0.43 0.002 1 338 33 33 ILE HG12 H 0.854 0.001 2 339 33 33 ILE HG13 H 1.402 0.003 2 340 33 33 ILE HG2 H 0.714 0.001 1 341 33 33 ILE C C 177.215 0.03 1 342 33 33 ILE CA C 61.168 0.03 1 343 33 33 ILE CB C 35.03 0.03 1 344 33 33 ILE CD1 C 8.406 0.03 1 345 33 33 ILE CG1 C 26.277 0.037 1 346 33 33 ILE CG2 C 17.487 0.03 1 347 33 33 ILE N N 121.525 0.011 1 348 34 34 ASP H H 9.045 0.006 1 349 34 34 ASP HA H 4.003 0.002 1 350 34 34 ASP HB2 H 2.582 0.002 1 351 34 34 ASP HB3 H 2.582 0.002 1 352 34 34 ASP C C 178.556 0.03 1 353 34 34 ASP CA C 57.66 0.03 1 354 34 34 ASP CB C 40 0.03 1 355 34 34 ASP N N 120.579 0.016 1 356 35 35 ALA H H 7.329 0.03 1 357 35 35 ALA HA H 4.125 0.005 1 358 35 35 ALA HB H 1.428 0.002 1 359 35 35 ALA C C 180.837 0.03 1 360 35 35 ALA CA C 54.608 0.039 1 361 35 35 ALA CB C 18.24 0.03 1 362 35 35 ALA N N 119.715 0.022 1 363 36 36 MET H H 7.734 0.004 1 364 36 36 MET HA H 3.914 0.002 1 365 36 36 MET HB2 H 1.746 0.008 2 366 36 36 MET HB3 H 2.178 0.002 2 367 36 36 MET HG2 H 2.317 0.003 2 368 36 36 MET HG3 H 2.686 0.002 2 369 36 36 MET CA C 59.85 0.03 1 370 36 36 MET CB C 33.73 0.03 1 371 36 36 MET CG C 32.574 0.033 1 372 36 36 MET N N 119.641 0.002 1 373 37 37 LEU HA H 3.415 0.006 1 374 37 37 LEU HB2 H -0.842 0.002 2 375 37 37 LEU HB3 H 0.945 0.009 2 376 37 37 LEU HD1 H -0.503 0.002 2 377 37 37 LEU HD2 H 0.032 0.001 2 378 37 37 LEU HG H 1.088 0.002 1 379 37 37 LEU C C 178.538 0.03 1 380 37 37 LEU CA C 57.762 0.03 1 381 37 37 LEU CB C 39.313 0.019 1 382 37 37 LEU CD1 C 24.036 0.03 2 383 37 37 LEU CD2 C 20.396 0.03 2 384 37 37 LEU CG C 25.604 0.03 1 385 38 38 GLU H H 7.787 0.005 1 386 38 38 GLU HA H 4.022 0.003 1 387 38 38 GLU HB2 H 2.076 0.002 1 388 38 38 GLU HB3 H 2.076 0.002 1 389 38 38 GLU HG2 H 2.282 0.005 2 390 38 38 GLU HG3 H 2.534 0.002 2 391 38 38 GLU C C 180.188 0.03 1 392 38 38 GLU CA C 59.803 0.03 1 393 38 38 GLU CB C 28.989 0.03 1 394 38 38 GLU CG C 37.026 0.095 1 395 38 38 GLU N N 117.345 0.005 1 396 39 39 ARG H H 7.818 0.003 1 397 39 39 ARG HA H 4.167 0.002 1 398 39 39 ARG HB2 H 1.955 0.003 1 399 39 39 ARG HB3 H 1.955 0.003 1 400 39 39 ARG HD2 H 3.182 0.002 1 401 39 39 ARG HD3 H 3.182 0.002 1 402 39 39 ARG HG2 H 1.629 0.001 2 403 39 39 ARG HG3 H 1.752 0.002 2 404 39 39 ARG C C 179.284 0.03 1 405 39 39 ARG CA C 59.151 0.03 1 406 39 39 ARG CB C 29.864 0.03 1 407 39 39 ARG CD C 43.57 0.03 1 408 39 39 ARG CG C 26.772 0.03 1 409 39 39 ARG N N 121.148 0.013 1 410 40 40 MET H H 8.579 0.011 1 411 40 40 MET HA H 3.959 0.003 1 412 40 40 MET HB2 H 1.954 0.003 1 413 40 40 MET HB3 H 1.954 0.003 1 414 40 40 MET HG2 H 2.145 0.001 2 415 40 40 MET HG3 H 2.839 0.002 2 416 40 40 MET C C 178.648 0.03 1 417 40 40 MET CA C 59.76 0.03 1 418 40 40 MET CB C 35.489 0.03 1 419 40 40 MET CG C 34.194 0.04 1 420 40 40 MET N N 118.449 0.04 1 421 41 41 GLU H H 9.137 0.006 1 422 41 41 GLU HA H 4.247 0.003 1 423 41 41 GLU HB2 H 2.317 0.004 2 424 41 41 GLU HB3 H 2.584 0.017 2 425 41 41 GLU HG2 H 2.438 0.002 1 426 41 41 GLU HG3 H 2.438 0.002 1 427 41 41 GLU C C 180.709 0.03 1 428 41 41 GLU CA C 59.372 0.014 1 429 41 41 GLU CB C 30.16 0.03 1 430 41 41 GLU CG C 35.561 0.03 1 431 41 41 GLU N N 125.771 0.035 1 432 42 42 ALA H H 8.039 0.03 1 433 42 42 ALA HA H 4.251 0.001 1 434 42 42 ALA HB H 1.602 0.001 1 435 42 42 ALA C C 179.776 0.03 1 436 42 42 ALA CA C 55.01 0.03 1 437 42 42 ALA CB C 17.81 0.03 1 438 42 42 ALA N N 125.139 0.011 1 439 43 43 MET H H 7.654 0.003 1 440 43 43 MET HA H 4.403 0.006 1 441 43 43 MET HB2 H 2.034 0.006 2 442 43 43 MET HB3 H 2.369 0.002 2 443 43 43 MET HG2 H 2.624 0.004 2 444 43 43 MET HG3 H 2.817 0.004 2 445 43 43 MET C C 176.446 0.03 1 446 43 43 MET CA C 56.19 0.03 1 447 43 43 MET CB C 34.973 0.039 1 448 43 43 MET CG C 32.03 0.03 1 449 43 43 MET N N 113.692 0.022 1 450 44 44 GLY H H 8.037 0.001 1 451 44 44 GLY HA2 H 4.05 0.012 2 452 44 44 GLY HA3 H 4.2 0.03 2 453 44 44 GLY C C 175.127 0.03 1 454 44 44 GLY CA C 45.98 0.03 1 455 44 44 GLY N N 107.666 0.01 1 456 45 45 LYS H H 8.304 0.003 1 457 45 45 LYS HA H 4.509 0.002 1 458 45 45 LYS HB2 H 1.713 0.03 2 459 45 45 LYS HB3 H 1.896 0.03 2 460 45 45 LYS C C 177.8 0.03 1 461 45 45 LYS CA C 56.52 0.03 1 462 45 45 LYS CB C 34.62 0.03 1 463 45 45 LYS N N 114.825 0.003 1 464 46 46 VAL H H 7.094 0.002 1 465 46 46 VAL HA H 5.284 0.004 1 466 46 46 VAL HB H 2.311 0.001 1 467 46 46 VAL HG1 H 0.812 0.001 2 468 46 46 VAL HG2 H 0.839 0.03 2 469 46 46 VAL C C 173.306 0.03 1 470 46 46 VAL CA C 58.325 0.021 1 471 46 46 VAL CB C 36.418 0.03 1 472 46 46 VAL CG1 C 22.309 0.03 2 473 46 46 VAL CG2 C 20.329 0.03 2 474 46 46 VAL N N 109.227 0.001 1 475 47 47 VAL H H 9.366 0.005 1 476 47 47 VAL HA H 4.756 0.001 1 477 47 47 VAL HB H 1.883 0.003 1 478 47 47 VAL HG1 H 0.759 0.003 2 479 47 47 VAL HG2 H 0.799 0.001 2 480 47 47 VAL C C 172.433 0.03 1 481 47 47 VAL CA C 59.26 0.03 1 482 47 47 VAL CB C 35.66 0.03 1 483 47 47 VAL CG1 C 19.414 0.03 2 484 47 47 VAL CG2 C 20.65 0.03 2 485 47 47 VAL N N 118.266 0.03 1 486 48 48 ARG H H 8.268 0.009 1 487 48 48 ARG HA H 4.132 0.003 1 488 48 48 ARG HB2 H 0.747 0.002 2 489 48 48 ARG HB3 H 0.857 0.004 2 490 48 48 ARG HD2 H 2.687 0.001 2 491 48 48 ARG HD3 H 2.779 0.001 2 492 48 48 ARG HG2 H 0.334 0.002 1 493 48 48 ARG HG3 H 0.334 0.002 1 494 48 48 ARG C C 176.285 0.03 1 495 48 48 ARG CA C 53.97 0.03 1 496 48 48 ARG CB C 31.95 0.03 1 497 48 48 ARG CD C 42.831 0.021 1 498 48 48 ARG CG C 25.851 0.036 1 499 48 48 ARG N N 123.909 0.102 1 500 49 49 ILE H H 9.054 0.006 1 501 49 49 ILE HA H 4.16 0.003 1 502 49 49 ILE HB H 1.617 0.002 1 503 49 49 ILE HD1 H 0.645 0.001 1 504 49 49 ILE HG12 H 0.933 0.001 2 505 49 49 ILE HG13 H 1.262 0.002 2 506 49 49 ILE HG2 H 0.789 0.002 1 507 49 49 ILE C C 174.967 0.03 1 508 49 49 ILE CA C 60.17 0.03 1 509 49 49 ILE CB C 40.64 0.03 1 510 49 49 ILE CD1 C 13.814 0.03 1 511 49 49 ILE CG1 C 27.094 0.002 1 512 49 49 ILE CG2 C 17.591 0.03 1 513 49 49 ILE N N 126.966 0.017 1 514 50 50 SER H H 8.565 0.014 1 515 50 50 SER HA H 4.958 0.004 1 516 50 50 SER HB2 H 3.727 0.002 1 517 50 50 SER HB3 H 3.727 0.002 1 518 50 50 SER C C 174.398 0.03 1 519 50 50 SER CA C 57.28 0.03 1 520 50 50 SER CB C 64.48 0.03 1 521 50 50 SER N N 120.781 0.03 1 522 51 51 GLU H H 8.729 0.01 1 523 51 51 GLU HA H 4.525 0.005 1 524 51 51 GLU HB2 H 1.902 0.005 2 525 51 51 GLU HB3 H 2.075 0.001 2 526 51 51 GLU HG2 H 2.177 0.002 1 527 51 51 GLU HG3 H 2.177 0.002 1 528 51 51 GLU C C 176.174 0.03 1 529 51 51 GLU CA C 56.04 0.03 1 530 51 51 GLU CB C 31.8 0.03 1 531 51 51 GLU CG C 35.827 0.03 1 532 51 51 GLU N N 123.959 0.022 1 533 52 52 THR H H 8.467 0.016 1 534 52 52 THR HA H 4.516 0.001 1 535 52 52 THR HB H 4.187 0.004 1 536 52 52 THR HG2 H 1.135 0.001 1 537 52 52 THR C C 174.657 0.03 1 538 52 52 THR CA C 61.62 0.03 1 539 52 52 THR CB C 69.993 0.03 1 540 52 52 THR CG2 C 21.355 0.03 1 541 52 52 THR N N 115.894 0.081 1 542 53 53 SER H H 8.481 0.016 1 543 53 53 SER HA H 4.455 0.002 1 544 53 53 SER HB2 H 3.825 0.001 2 545 53 53 SER HB3 H 3.871 0.001 2 546 53 53 SER C C 174.648 0.03 1 547 53 53 SER CA C 58.41 0.03 1 548 53 53 SER CB C 63.98 0.03 1 549 53 53 SER N N 118.733 0.019 1 550 54 54 GLU H H 8.559 0.013 1 551 54 54 GLU HA H 4.216 0.03 1 552 54 54 GLU HB2 H 1.922 0.011 2 553 54 54 GLU HB3 H 2.028 0.003 2 554 54 54 GLU HG2 H 2.248 0.002 1 555 54 54 GLU HG3 H 2.248 0.002 1 556 54 54 GLU C C 177.204 0.03 1 557 54 54 GLU CA C 56.97 0.03 1 558 54 54 GLU CB C 30.101 0.03 1 559 54 54 GLU CG C 36.059 0.03 1 560 54 54 GLU N N 122.592 0.009 1 561 55 55 GLY H H 8.471 0.01 1 562 55 55 GLY HA2 H 3.925 0.03 1 563 55 55 GLY HA3 H 3.925 0.03 1 564 55 55 GLY C C 174.185 0.03 1 565 55 55 GLY CA C 45.37 0.03 1 566 55 55 GLY N N 109.808 0.029 1 567 56 56 CYS H H 8.22 0.012 1 568 56 56 CYS HA H 4.477 0.008 1 569 56 56 CYS HB2 H 2.877 0.03 1 570 56 56 CYS HB3 H 2.877 0.03 1 571 56 56 CYS C C 174.978 0.03 1 572 56 56 CYS CA C 58.55 0.03 1 573 56 56 CYS CB C 27.954 0.03 1 574 56 56 CYS N N 118.607 0.016 1 575 57 57 LEU H H 8.476 0.015 1 576 57 57 LEU HA H 4.362 0.002 1 577 57 57 LEU HB2 H 1.549 0.001 2 578 57 57 LEU HB3 H 1.631 0.003 2 579 57 57 LEU HD1 H 0.801 0.001 2 580 57 57 LEU HD2 H 0.862 0.002 2 581 57 57 LEU HG H 1.604 0.002 1 582 57 57 LEU C C 177.748 0.03 1 583 57 57 LEU CA C 55.35 0.03 1 584 57 57 LEU CB C 42.15 0.03 1 585 57 57 LEU CD1 C 23.242 0.03 2 586 57 57 LEU CD2 C 24.784 0.03 2 587 57 57 LEU CG C 26.623 0.03 1 588 57 57 LEU N N 124.534 0.001 1 589 58 58 SER H H 8.335 0.014 1 590 58 58 SER HA H 4.372 0.03 1 591 58 58 SER HB2 H 3.819 0.006 2 592 58 58 SER HB3 H 3.87 0.03 2 593 58 58 SER C C 175.244 0.03 1 594 58 58 SER CA C 58.66 0.03 1 595 58 58 SER CB C 63.82 0.03 1 596 58 58 SER N N 116.328 0.02 1 597 59 59 GLY H H 8.487 0.014 1 598 59 59 GLY HA2 H 3.982 0.002 1 599 59 59 GLY HA3 H 3.982 0.002 1 600 59 59 GLY C C 174.414 0.03 1 601 59 59 GLY CA C 45.5 0.03 1 602 59 59 GLY N N 111.115 0.007 1 603 60 60 SER H H 8.232 0.004 1 604 60 60 SER HA H 4.425 0.002 1 605 60 60 SER HB2 H 3.825 0.03 2 606 60 60 SER HB3 H 3.869 0.03 2 607 60 60 SER C C 174.639 0.03 1 608 60 60 SER CA C 58.48 0.03 1 609 60 60 SER CB C 63.94 0.03 1 610 60 60 SER N N 115.439 0.007 1 611 61 61 CYS H H 8.413 0.006 1 612 61 61 CYS HA H 4.5 0.003 1 613 61 61 CYS HB2 H 2.916 0.004 1 614 61 61 CYS HB3 H 2.916 0.004 1 615 61 61 CYS C C 174.798 0.03 1 616 61 61 CYS CA C 58.58 0.03 1 617 61 61 CYS CB C 28.024 0.03 1 618 61 61 CYS N N 120.847 0.016 1 619 62 62 LYS H H 8.455 0.017 1 620 62 62 LYS HA H 4.279 0.005 1 621 62 62 LYS HB2 H 1.709 0.002 2 622 62 62 LYS HB3 H 1.811 0.005 2 623 62 62 LYS HD2 H 1.629 0.002 1 624 62 62 LYS HD3 H 1.629 0.002 1 625 62 62 LYS HE2 H 2.942 0.004 1 626 62 62 LYS HE3 H 2.942 0.004 1 627 62 62 LYS HG2 H 1.393 0.001 1 628 62 62 LYS HG3 H 1.393 0.001 1 629 62 62 LYS C C 176.714 0.03 1 630 62 62 LYS CA C 56.377 0.03 1 631 62 62 LYS CB C 32.85 0.03 1 632 62 62 LYS CD C 28.935 0.03 1 633 62 62 LYS CE C 42.344 0.03 1 634 62 62 LYS CG C 24.622 0.03 1 635 62 62 LYS N N 123.65 0.034 1 636 63 63 SER H H 8.256 0.007 1 637 63 63 SER HA H 4.398 0.001 1 638 63 63 SER HB2 H 3.823 0.002 2 639 63 63 SER HB3 H 3.872 0.003 2 640 63 63 SER C C 173.991 0.03 1 641 63 63 SER CA C 58.342 0.03 1 642 63 63 SER CB C 63.69 0.03 1 643 63 63 SER N N 115.756 0.025 1 644 64 64 CYS H H 8.263 0.005 1 645 64 64 CYS HA H 4.785 0.003 1 646 64 64 CYS HB2 H 2.859 0.001 1 647 64 64 CYS HB3 H 2.859 0.001 1 648 64 64 CYS CA C 56.5 0.03 1 649 64 64 CYS CB C 27.69 0.03 1 650 64 64 CYS N N 121.711 0.026 1 651 65 65 PRO HA H 4.351 0.003 1 652 65 65 PRO HB2 H 1.877 0.003 2 653 65 65 PRO HB3 H 2.269 0.001 2 654 65 65 PRO HD2 H 3.719 0.003 1 655 65 65 PRO HD3 H 3.719 0.003 1 656 65 65 PRO HG2 H 1.976 0.002 1 657 65 65 PRO HG3 H 1.976 0.002 1 658 65 65 PRO C C 177.243 0.03 1 659 65 65 PRO CA C 64 0.03 1 660 65 65 PRO CB C 31.92 0.004 1 661 65 65 PRO CD C 50.685 0.005 1 662 65 65 PRO CG C 27.258 0.004 1 663 66 66 GLU H H 8.696 0.016 1 664 66 66 GLU HA H 4.215 0.002 1 665 66 66 GLU HB2 H 1.922 0.005 2 666 66 66 GLU HB3 H 2.031 0.007 2 667 66 66 GLU HG2 H 2.249 0.003 1 668 66 66 GLU HG3 H 2.249 0.003 1 669 66 66 GLU C C 177.196 0.03 1 670 66 66 GLU CA C 57.027 0.03 1 671 66 66 GLU CB C 29.77 0.03 1 672 66 66 GLU CG C 36.758 0.03 1 673 66 66 GLU N N 119.828 0.026 1 674 67 67 GLY H H 8.325 0.004 1 675 67 67 GLY HA2 H 3.851 0.03 2 676 67 67 GLY HA3 H 3.966 0.03 2 677 67 67 GLY C C 174.118 0.03 1 678 67 67 GLY CA C 45.36 0.03 1 679 67 67 GLY N N 109.899 0.017 1 680 68 68 LYS H H 8.108 0.014 1 681 68 68 LYS HA H 4.284 0.003 1 682 68 68 LYS HB2 H 1.706 0.001 2 683 68 68 LYS HB3 H 1.792 0.008 2 684 68 68 LYS HD2 H 1.623 0.002 1 685 68 68 LYS HD3 H 1.623 0.002 1 686 68 68 LYS HE2 H 2.944 0.001 1 687 68 68 LYS HE3 H 2.944 0.001 1 688 68 68 LYS HG2 H 1.372 0.004 1 689 68 68 LYS HG3 H 1.372 0.004 1 690 68 68 LYS C C 176.386 0.03 1 691 68 68 LYS CA C 56.377 0.03 1 692 68 68 LYS CB C 33.22 0.03 1 693 68 68 LYS CD C 28.274 0.03 1 694 68 68 LYS CE C 41.172 0.03 1 695 68 68 LYS CG C 24.172 0.03 1 696 68 68 LYS N N 120.632 0.018 1 697 69 69 ALA H H 8.313 0.014 1 698 69 69 ALA HA H 4.247 0.003 1 699 69 69 ALA HB H 1.339 0.001 1 700 69 69 ALA C C 177.612 0.03 1 701 69 69 ALA CA C 52.45 0.03 1 702 69 69 ALA CB C 19.066 0.03 1 703 69 69 ALA N N 124.844 0.034 1 704 70 70 ALA H H 8.25 0.015 1 705 70 70 ALA HA H 4.247 0.005 1 706 70 70 ALA HB H 1.34 0.004 1 707 70 70 ALA C C 177.639 0.03 1 708 70 70 ALA CA C 52.45 0.03 1 709 70 70 ALA CB C 19.271 0.03 1 710 70 70 ALA N N 122.965 0.027 1 711 71 71 CYS H H 8.286 0.013 1 712 71 71 CYS HA H 4.458 0.003 1 713 71 71 CYS HB2 H 2.871 0.001 1 714 71 71 CYS HB3 H 2.871 0.001 1 715 71 71 CYS C C 174.095 0.03 1 716 71 71 CYS CA C 58.26 0.03 1 717 71 71 CYS CB C 28.32 0.03 1 718 71 71 CYS N N 118.343 0.035 1 719 72 72 ARG H H 8.43 0.01 1 720 72 72 ARG HA H 4.452 0.003 1 721 72 72 ARG HB2 H 1.663 0.002 2 722 72 72 ARG HB3 H 1.734 0.003 2 723 72 72 ARG HD2 H 3.096 0.007 1 724 72 72 ARG HD3 H 3.096 0.007 1 725 72 72 ARG HG2 H 1.455 0.029 2 726 72 72 ARG HG3 H 1.542 0.001 2 727 72 72 ARG C C 175.725 0.03 1 728 72 72 ARG CA C 55.88 0.03 1 729 72 72 ARG CB C 31.27 0.03 1 730 72 72 ARG CD C 43.188 0.03 1 731 72 72 ARG CG C 27.172 0.03 1 732 72 72 ARG N N 123.863 0.073 1 733 73 73 GLN H H 8.587 0.011 1 734 73 73 GLN HA H 4.276 0.006 1 735 73 73 GLN HB2 H 1.513 0.001 2 736 73 73 GLN HB3 H 1.742 0.002 2 737 73 73 GLN HG2 H 1.976 0.001 1 738 73 73 GLN HG3 H 1.976 0.001 1 739 73 73 GLN C C 174.225 0.03 1 740 73 73 GLN CA C 55.26 0.03 1 741 73 73 GLN CB C 31.086 0.004 1 742 73 73 GLN CG C 34.096 0.03 1 743 73 73 GLN N N 123.367 0.037 1 744 74 74 GLU H H 8.409 0.013 1 745 74 74 GLU HA H 4.734 0.002 1 746 74 74 GLU HB2 H 1.66 0.003 1 747 74 74 GLU HB3 H 1.66 0.003 1 748 74 74 GLU HG2 H 1.796 0.002 2 749 74 74 GLU HG3 H 1.867 0.001 2 750 74 74 GLU C C 174.537 0.03 1 751 74 74 GLU CA C 55.1 0.03 1 752 74 74 GLU CB C 32.32 0.03 1 753 74 74 GLU CG C 36.422 0.03 1 754 74 74 GLU N N 122.838 0.041 1 755 75 75 TRP H H 9.003 0.008 1 756 75 75 TRP HA H 4.711 0.001 1 757 75 75 TRP HB2 H 2.897 0.005 1 758 75 75 TRP HB3 H 2.897 0.005 1 759 75 75 TRP C C 173.739 0.03 1 760 75 75 TRP CA C 56.39 0.03 1 761 75 75 TRP CB C 33.18 0.03 1 762 75 75 TRP N N 124.658 0.029 1 763 76 76 TRP H H 9.028 0.008 1 764 76 76 TRP HA H 5.344 0.003 1 765 76 76 TRP HB2 H 2.883 0.004 1 766 76 76 TRP HB3 H 2.883 0.004 1 767 76 76 TRP C C 174.74 0.03 1 768 76 76 TRP CA C 55.84 0.03 1 769 76 76 TRP CB C 31.842 0.009 1 770 76 76 TRP N N 121.319 0.03 1 771 77 77 ALA H H 8.75 0.002 1 772 77 77 ALA HA H 4.893 0.004 1 773 77 77 ALA HB H 1.325 0.003 1 774 77 77 ALA C C 176.732 0.03 1 775 77 77 ALA CA C 50.35 0.03 1 776 77 77 ALA CB C 23.81 0.03 1 777 77 77 ALA N N 120.084 0.046 1 778 78 78 LEU H H 8.847 0.005 1 779 78 78 LEU HA H 4.5 0.003 1 780 78 78 LEU HB2 H 1.464 0.008 2 781 78 78 LEU HB3 H 1.623 0.005 2 782 78 78 LEU HD1 H 0.911 0.001 2 783 78 78 LEU HD2 H 0.954 0.03 2 784 78 78 LEU HG H 1.423 0.001 1 785 78 78 LEU C C 177.131 0.03 1 786 78 78 LEU CA C 55.5 0.03 1 787 78 78 LEU CB C 41.75 0.04 1 788 78 78 LEU CD1 C 23.799 0.03 2 789 78 78 LEU CD2 C 25.182 0.03 2 790 78 78 LEU CG C 25.35 0.03 1 791 78 78 LEU N N 118.778 0.038 1 792 79 79 ARG H H 7.667 0.001 1 793 79 79 ARG HA H 4.203 0.063 1 794 79 79 ARG HB2 H 1.213 0.002 2 795 79 79 ARG HB3 H 1.721 0.007 2 796 79 79 ARG HD2 H 3.033 0.004 1 797 79 79 ARG HD3 H 3.033 0.004 1 798 79 79 ARG HG2 H 1.417 0.001 1 799 79 79 ARG HG3 H 1.417 0.001 1 800 79 79 ARG C C 175.31 0.03 1 801 79 79 ARG CA C 55.99 0.03 1 802 79 79 ARG CB C 30.9 0.03 1 803 79 79 ARG CD C 43.075 0.03 1 804 79 79 ARG CG C 27.317 0.03 1 805 79 79 ARG N N 122.126 0.025 1 806 80 80 LEU H H 8.463 0.014 1 807 80 80 LEU HA H 4.357 0.004 1 808 80 80 LEU HB2 H 1.414 0.004 2 809 80 80 LEU HB3 H 1.506 0.011 2 810 80 80 LEU HD1 H 0.783 0.008 2 811 80 80 LEU HD2 H 0.846 0.002 2 812 80 80 LEU HG H 1.465 0.003 1 813 80 80 LEU C C 176.737 0.03 1 814 80 80 LEU CA C 54.51 0.03 1 815 80 80 LEU CB C 42.6 0.03 1 816 80 80 LEU CD1 C 23.256 0.03 2 817 80 80 LEU CD2 C 24.83 0.03 2 818 80 80 LEU CG C 26.688 0.03 1 819 80 80 LEU N N 126.653 0.032 1 820 81 81 GLU H H 8.44 0.012 1 821 81 81 GLU HA H 4.178 0.005 1 822 81 81 GLU HB2 H 1.83 0.002 1 823 81 81 GLU HB3 H 1.83 0.002 1 824 81 81 GLU HG2 H 2.106 0.001 2 825 81 81 GLU HG3 H 2.178 0.001 2 826 81 81 GLU C C 176.094 0.03 1 827 81 81 GLU CA C 56.23 0.03 1 828 81 81 GLU CB C 30.534 0.03 1 829 81 81 GLU CG C 35.808 0.03 1 830 81 81 GLU N N 122.313 0.028 1 831 82 82 HIS H H 8.55 0.03 1 832 82 82 HIS C C 174.475 0.03 1 833 82 82 HIS N N 120.049 0.03 1 834 83 83 HIS H H 8.526 0.03 1 835 83 83 HIS N N 119.917 0.03 1 stop_ save_