data_16387 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of denovo designed ferrodoxin fold like protein, Northeast Structural Genomics Consortium Target Target OR15 ; _BMRB_accession_number 16387 _BMRB_flat_file_name bmr16387.str _Entry_type original _Submission_date 2009-06-30 _Accession_date 2009-06-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu G. . . 2 Koga N. . . 3 Jiang J. . . 4 Xiao R. . . 5 Ciccosanti C. Y. . 6 Locke J K . 7 Everett J. . . 8 Nair R. B . 9 Acton T . . 10 Rost B T. . 11 Baker D . . 12 Montelione G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 495 "13C chemical shifts" 349 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-12-12 update BMRB 'update entry citation' 2012-10-31 update BMRB 'update entry citation' 2009-08-06 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Principles for designing ideal protein structures' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23135467 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Koga Nobuyasu . . 2 Tatsumi-Koga Rie . . 3 Liu Gaohua . . 4 Xiao Rong . . 5 Acton Thomas B. . 6 Montelione Gaetano T. . 7 Baker David . . stop_ _Journal_abbreviation Nature _Journal_volume 491 _Journal_issue 7422 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 222 _Page_last 227 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name OR15 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label OR15 $OR15 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_OR15 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common OR15 _Molecular_mass 10066.570 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; MEMDIRFRGDDLEAFEKALK EMIRQARKFAGTVTYTLDGN DLEIRITGVPEQVRKELAKE AERLAKEFNITVTYTIRLEH HHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 MET 4 ASP 5 ILE 6 ARG 7 PHE 8 ARG 9 GLY 10 ASP 11 ASP 12 LEU 13 GLU 14 ALA 15 PHE 16 GLU 17 LYS 18 ALA 19 LEU 20 LYS 21 GLU 22 MET 23 ILE 24 ARG 25 GLN 26 ALA 27 ARG 28 LYS 29 PHE 30 ALA 31 GLY 32 THR 33 VAL 34 THR 35 TYR 36 THR 37 LEU 38 ASP 39 GLY 40 ASN 41 ASP 42 LEU 43 GLU 44 ILE 45 ARG 46 ILE 47 THR 48 GLY 49 VAL 50 PRO 51 GLU 52 GLN 53 VAL 54 ARG 55 LYS 56 GLU 57 LEU 58 ALA 59 LYS 60 GLU 61 ALA 62 GLU 63 ARG 64 LEU 65 ALA 66 LYS 67 GLU 68 PHE 69 ASN 70 ILE 71 THR 72 VAL 73 THR 74 TYR 75 THR 76 ILE 77 ARG 78 LEU 79 GLU 80 HIS 81 HIS 82 HIS 83 HIS 84 HIS 85 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2KL8 "Solution Nmr Structure Of De Novo Designed Ferredoxin-like Fold Protein, Northeast Structural Genomics Consortium Target Or15" 100.00 85 100.00 100.00 1.07e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $OR15 . . . . Other Other 'or15 is a designed protein of ferredoxin-like fold from David Baker's lab.' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $OR15 'recombinant technology' . Escherichia coli 'BL21(DE3)+ Magic' 'pET 14-15C' BL21 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 $OR15 0.47 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement 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' refinement 'structure solution' 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' refinement 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' 'data analysis' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_simutaneous_1H,_15N,_13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simutaneous 1H, 15N, 13C NOESY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simutaneous 1H, 15N, 13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1.0 . atm temperature 303 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 $AutoAssign stop_ loop_ _Experiment_label '3D simutaneous 1H, 15N, 13C 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 OR15 _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 4.22 0.02 1 2 1 1 MET HB2 H 2.15 0.02 2 3 1 1 MET HB3 H 2.11 0.02 2 4 1 1 MET HE H 1.93 0.02 1 5 1 1 MET HG2 H 2.53 0.02 2 6 1 1 MET HG3 H 2.53 0.02 2 7 1 1 MET C C 171.6 0.5 1 8 1 1 MET CA C 55.2 0.5 1 9 1 1 MET CB C 33.2 0.5 1 10 1 1 MET CE C 17.3 0.5 1 11 1 1 MET CG C 31.3 0.5 1 12 2 2 GLU H H 8.72 0.02 1 13 2 2 GLU HA H 5.26 0.02 1 14 2 2 GLU HB2 H 1.97 0.02 2 15 2 2 GLU HB3 H 1.97 0.02 2 16 2 2 GLU HG2 H 2.14 0.02 2 17 2 2 GLU HG3 H 2.15 0.02 2 18 2 2 GLU C C 174.3 0.5 1 19 2 2 GLU CA C 54.3 0.5 1 20 2 2 GLU CB C 32.4 0.5 1 21 2 2 GLU CG C 36.0 0.5 1 22 2 2 GLU N N 121.1 0.5 1 23 3 3 MET H H 8.99 0.02 1 24 3 3 MET HA H 5.12 0.02 1 25 3 3 MET HB2 H 1.68 0.02 2 26 3 3 MET HB3 H 1.89 0.02 2 27 3 3 MET HE H 1.63 0.02 1 28 3 3 MET HG2 H 2.35 0.02 2 29 3 3 MET HG3 H 2.30 0.02 2 30 3 3 MET C C 172.6 0.5 1 31 3 3 MET CA C 54.6 0.5 1 32 3 3 MET CB C 37.0 0.5 1 33 3 3 MET CE C 16.5 0.5 1 34 3 3 MET CG C 32.0 0.5 1 35 3 3 MET N N 122.6 0.5 1 36 4 4 ASP H H 8.81 0.02 1 37 4 4 ASP HA H 5.65 0.02 1 38 4 4 ASP HB2 H 2.55 0.02 2 39 4 4 ASP HB3 H 2.61 0.02 2 40 4 4 ASP C C 175.0 0.5 1 41 4 4 ASP CA C 52.6 0.5 1 42 4 4 ASP CB C 41.8 0.5 1 43 4 4 ASP N N 126.3 0.5 1 44 5 5 ILE H H 9.52 0.02 1 45 5 5 ILE HA H 4.47 0.02 1 46 5 5 ILE HB H 1.63 0.02 1 47 5 5 ILE HD1 H 0.79 0.02 1 48 5 5 ILE HG12 H 1.52 0.02 2 49 5 5 ILE HG13 H 0.79 0.02 2 50 5 5 ILE HG2 H 0.36 0.02 1 51 5 5 ILE C C 173.6 0.5 1 52 5 5 ILE CA C 60.5 0.5 1 53 5 5 ILE CB C 41.1 0.5 1 54 5 5 ILE CD1 C 14.7 0.5 1 55 5 5 ILE CG1 C 28.0 0.5 1 56 5 5 ILE CG2 C 19.4 0.5 1 57 5 5 ILE N N 124.6 0.5 1 58 6 6 ARG H H 8.97 0.02 1 59 6 6 ARG HA H 5.41 0.02 1 60 6 6 ARG HB2 H 1.57 0.02 2 61 6 6 ARG HB3 H 1.70 0.02 2 62 6 6 ARG HD2 H 3.02 0.02 2 63 6 6 ARG HD3 H 3.11 0.02 2 64 6 6 ARG HE H 7.52 0.02 1 65 6 6 ARG HG2 H 1.30 0.02 2 66 6 6 ARG HG3 H 1.43 0.02 2 67 6 6 ARG C C 175.3 0.5 1 68 6 6 ARG CA C 54.4 0.5 1 69 6 6 ARG CB C 32.5 0.5 1 70 6 6 ARG CD C 43.4 0.5 1 71 6 6 ARG CG C 27.9 0.5 1 72 6 6 ARG N N 127.5 0.5 1 73 6 6 ARG NE N 84.5 0.5 1 74 7 7 PHE H H 9.53 0.02 1 75 7 7 PHE HA H 5.72 0.02 1 76 7 7 PHE HB2 H 2.77 0.02 2 77 7 7 PHE HB3 H 2.94 0.02 2 78 7 7 PHE HD1 H 7.06 0.02 3 79 7 7 PHE HD2 H 7.06 0.02 3 80 7 7 PHE HE1 H 7.16 0.02 3 81 7 7 PHE HE2 H 7.16 0.02 3 82 7 7 PHE HZ H 7.10 0.02 1 83 7 7 PHE C C 174.8 0.5 1 84 7 7 PHE CA C 56.0 0.5 1 85 7 7 PHE CB C 42.3 0.5 1 86 7 7 PHE CD1 C 132.1 0.5 1 87 7 7 PHE CE1 C 129.6 0.5 1 88 7 7 PHE CZ C 129.1 0.5 1 89 7 7 PHE N N 125.4 0.5 1 90 8 8 ARG H H 8.77 0.02 1 91 8 8 ARG HA H 5.70 0.02 1 92 8 8 ARG HB2 H 1.81 0.02 2 93 8 8 ARG HB3 H 1.73 0.02 2 94 8 8 ARG HD2 H 3.14 0.02 2 95 8 8 ARG HD3 H 3.14 0.02 2 96 8 8 ARG HG2 H 1.64 0.02 2 97 8 8 ARG HG3 H 1.64 0.02 2 98 8 8 ARG C C 175.4 0.5 1 99 8 8 ARG CA C 54.5 0.5 1 100 8 8 ARG CB C 33.8 0.5 1 101 8 8 ARG CD C 43.4 0.5 1 102 8 8 ARG CG C 27.1 0.5 1 103 8 8 ARG N N 121.1 0.5 1 104 9 9 GLY H H 8.63 0.02 1 105 9 9 GLY HA2 H 4.26 0.02 2 106 9 9 GLY HA3 H 4.12 0.02 2 107 9 9 GLY C C 171.2 0.5 1 108 9 9 GLY CA C 45.2 0.5 1 109 9 9 GLY N N 111.5 0.5 1 110 10 10 ASP H H 8.23 0.02 1 111 10 10 ASP HA H 4.71 0.02 1 112 10 10 ASP HB2 H 2.60 0.02 2 113 10 10 ASP HB3 H 2.65 0.02 2 114 10 10 ASP C C 175.3 0.5 1 115 10 10 ASP CA C 53.4 0.5 1 116 10 10 ASP CB C 41.4 0.5 1 117 10 10 ASP N N 117.3 0.5 1 118 11 11 ASP H H 7.40 0.02 1 119 11 11 ASP HA H 4.69 0.02 1 120 11 11 ASP HB2 H 2.66 0.02 2 121 11 11 ASP HB3 H 2.46 0.02 2 122 11 11 ASP C C 175.5 0.5 1 123 11 11 ASP CA C 52.6 0.5 1 124 11 11 ASP CB C 41.5 0.5 1 125 11 11 ASP N N 119.0 0.5 1 126 12 12 LEU H H 8.52 0.02 1 127 12 12 LEU HA H 3.85 0.02 1 128 12 12 LEU HB2 H 1.59 0.02 2 129 12 12 LEU HB3 H 1.71 0.02 2 130 12 12 LEU HD1 H 0.85 0.02 2 131 12 12 LEU HD2 H 0.96 0.02 2 132 12 12 LEU HG H 1.68 0.02 1 133 12 12 LEU C C 179.1 0.5 1 134 12 12 LEU CA C 57.8 0.5 1 135 12 12 LEU CB C 41.7 0.5 1 136 12 12 LEU CD1 C 23.8 0.5 2 137 12 12 LEU CD2 C 24.7 0.5 2 138 12 12 LEU CG C 27.0 0.5 1 139 12 12 LEU N N 125.8 0.5 1 140 13 13 GLU H H 8.14 0.02 1 141 13 13 GLU HA H 3.98 0.02 1 142 13 13 GLU HB2 H 2.07 0.02 2 143 13 13 GLU HB3 H 1.99 0.02 2 144 13 13 GLU HG2 H 2.29 0.02 2 145 13 13 GLU HG3 H 2.30 0.02 2 146 13 13 GLU C C 178.6 0.5 1 147 13 13 GLU CA C 59.3 0.5 1 148 13 13 GLU CB C 29.1 0.5 1 149 13 13 GLU CG C 36.6 0.5 1 150 13 13 GLU N N 119.8 0.5 1 151 14 14 ALA H H 7.46 0.02 1 152 14 14 ALA HA H 3.38 0.02 1 153 14 14 ALA HB H 1.25 0.02 1 154 14 14 ALA C C 179.3 0.5 1 155 14 14 ALA CA C 54.4 0.5 1 156 14 14 ALA CB C 18.7 0.5 1 157 14 14 ALA N N 122.2 0.5 1 158 15 15 PHE H H 7.38 0.02 1 159 15 15 PHE HA H 3.85 0.02 1 160 15 15 PHE HB2 H 2.91 0.02 2 161 15 15 PHE HB3 H 3.29 0.02 2 162 15 15 PHE HD1 H 6.78 0.02 3 163 15 15 PHE HD2 H 6.78 0.02 3 164 15 15 PHE HE1 H 6.88 0.02 3 165 15 15 PHE HE2 H 6.88 0.02 3 166 15 15 PHE HZ H 6.77 0.02 1 167 15 15 PHE C C 177.0 0.5 1 168 15 15 PHE CA C 57.7 0.5 1 169 15 15 PHE CB C 37.5 0.5 1 170 15 15 PHE CD1 C 129.3 0.5 1 171 15 15 PHE CE1 C 130.7 0.5 1 172 15 15 PHE CZ C 131.0 0.5 1 173 15 15 PHE N N 115.4 0.5 1 174 16 16 GLU H H 7.99 0.02 1 175 16 16 GLU HA H 3.66 0.02 1 176 16 16 GLU HB2 H 2.08 0.02 2 177 16 16 GLU HB3 H 2.00 0.02 2 178 16 16 GLU HG2 H 2.28 0.02 2 179 16 16 GLU HG3 H 2.28 0.02 2 180 16 16 GLU C C 178.7 0.5 1 181 16 16 GLU CA C 59.8 0.5 1 182 16 16 GLU CB C 29.1 0.5 1 183 16 16 GLU CG C 35.8 0.5 1 184 16 16 GLU N N 118.8 0.5 1 185 17 17 LYS H H 7.55 0.02 1 186 17 17 LYS HA H 3.78 0.02 1 187 17 17 LYS HB2 H 1.40 0.02 2 188 17 17 LYS HB3 H 1.57 0.02 2 189 17 17 LYS HD2 H 1.58 0.02 2 190 17 17 LYS HD3 H 1.43 0.02 2 191 17 17 LYS HE2 H 2.80 0.02 2 192 17 17 LYS HE3 H 2.74 0.02 2 193 17 17 LYS HG2 H 1.31 0.02 2 194 17 17 LYS HG3 H 1.50 0.02 2 195 17 17 LYS C C 179.0 0.5 1 196 17 17 LYS CA C 59.6 0.5 1 197 17 17 LYS CB C 32.4 0.5 1 198 17 17 LYS CD C 29.3 0.5 1 199 17 17 LYS CE C 42.0 0.5 1 200 17 17 LYS CG C 25.8 0.5 1 201 17 17 LYS N N 118.2 0.5 1 202 18 18 ALA H H 8.06 0.02 1 203 18 18 ALA HA H 3.89 0.02 1 204 18 18 ALA HB H 0.80 0.02 1 205 18 18 ALA C C 178.9 0.5 1 206 18 18 ALA CA C 54.8 0.5 1 207 18 18 ALA CB C 17.1 0.5 1 208 18 18 ALA N N 122.4 0.5 1 209 19 19 LEU H H 8.28 0.02 1 210 19 19 LEU HA H 3.69 0.02 1 211 19 19 LEU HB2 H 1.63 0.02 2 212 19 19 LEU HB3 H 1.13 0.02 2 213 19 19 LEU HD1 H 0.35 0.02 1 214 19 19 LEU HD2 H 0.12 0.02 1 215 19 19 LEU HG H 1.16 0.02 1 216 19 19 LEU C C 177.7 0.5 1 217 19 19 LEU CA C 57.9 0.5 1 218 19 19 LEU CB C 41.7 0.5 1 219 19 19 LEU CD1 C 22.8 0.5 1 220 19 19 LEU CD2 C 24.6 0.5 1 221 19 19 LEU CG C 26.2 0.5 1 222 19 19 LEU N N 118.7 0.5 1 223 20 20 LYS H H 7.76 0.02 1 224 20 20 LYS HA H 3.78 0.02 1 225 20 20 LYS HB2 H 1.85 0.02 2 226 20 20 LYS HB3 H 1.79 0.02 2 227 20 20 LYS HD2 H 1.59 0.02 2 228 20 20 LYS HD3 H 1.59 0.02 2 229 20 20 LYS HE2 H 2.80 0.02 2 230 20 20 LYS HE3 H 2.80 0.02 2 231 20 20 LYS HG2 H 1.33 0.02 2 232 20 20 LYS HG3 H 1.53 0.02 2 233 20 20 LYS C C 179.7 0.5 1 234 20 20 LYS CA C 60.0 0.5 1 235 20 20 LYS CB C 32.4 0.5 1 236 20 20 LYS CD C 29.4 0.5 1 237 20 20 LYS CE C 41.8 0.5 1 238 20 20 LYS CG C 25.8 0.5 1 239 20 20 LYS N N 116.6 0.5 1 240 21 21 GLU H H 7.75 0.02 1 241 21 21 GLU HA H 4.30 0.02 1 242 21 21 GLU HB2 H 2.07 0.02 2 243 21 21 GLU HB3 H 2.11 0.02 2 244 21 21 GLU HG2 H 2.26 0.02 2 245 21 21 GLU HG3 H 2.49 0.02 2 246 21 21 GLU C C 178.5 0.5 1 247 21 21 GLU CA C 58.4 0.5 1 248 21 21 GLU CB C 29.1 0.5 1 249 21 21 GLU CG C 35.6 0.5 1 250 21 21 GLU N N 118.7 0.5 1 251 22 22 MET H H 8.30 0.02 1 252 22 22 MET HA H 4.39 0.02 1 253 22 22 MET HB2 H 1.92 0.02 2 254 22 22 MET HB3 H 2.27 0.02 2 255 22 22 MET HE H 1.98 0.02 1 256 22 22 MET HG2 H 2.60 0.02 2 257 22 22 MET HG3 H 2.75 0.02 2 258 22 22 MET C C 178.8 0.5 1 259 22 22 MET CA C 57.3 0.5 1 260 22 22 MET CB C 31.2 0.5 1 261 22 22 MET CE C 17.0 0.5 1 262 22 22 MET CG C 32.5 0.5 1 263 22 22 MET N N 119.1 0.5 1 264 23 23 ILE H H 8.46 0.02 1 265 23 23 ILE HA H 3.55 0.02 1 266 23 23 ILE HB H 1.82 0.02 1 267 23 23 ILE HD1 H 0.69 0.02 1 268 23 23 ILE HG12 H 1.72 0.02 2 269 23 23 ILE HG13 H 0.88 0.02 2 270 23 23 ILE HG2 H 0.85 0.02 1 271 23 23 ILE C C 177.6 0.5 1 272 23 23 ILE CA C 66.1 0.5 1 273 23 23 ILE CB C 37.7 0.5 1 274 23 23 ILE CD1 C 13.3 0.5 1 275 23 23 ILE CG1 C 30.2 0.5 1 276 23 23 ILE CG2 C 16.9 0.5 1 277 23 23 ILE N N 120.2 0.5 1 278 24 24 ARG H H 7.72 0.02 1 279 24 24 ARG HA H 3.89 0.02 1 280 24 24 ARG HB2 H 1.93 0.02 2 281 24 24 ARG HB3 H 2.01 0.02 2 282 24 24 ARG HD2 H 3.26 0.02 2 283 24 24 ARG HD3 H 3.18 0.02 2 284 24 24 ARG HG2 H 1.48 0.02 2 285 24 24 ARG HG3 H 1.72 0.02 2 286 24 24 ARG C C 179.4 0.5 1 287 24 24 ARG CA C 59.9 0.5 1 288 24 24 ARG CB C 30.2 0.5 1 289 24 24 ARG CD C 43.4 0.5 1 290 24 24 ARG CG C 27.7 0.5 1 291 24 24 ARG N N 120.2 0.5 1 292 25 25 GLN H H 8.19 0.02 1 293 25 25 GLN HA H 3.93 0.02 1 294 25 25 GLN HB2 H 2.06 0.02 2 295 25 25 GLN HB3 H 2.22 0.02 2 296 25 25 GLN HE21 H 7.75 0.02 2 297 25 25 GLN HE22 H 6.76 0.02 2 298 25 25 GLN HG2 H 2.32 0.02 2 299 25 25 GLN HG3 H 2.63 0.02 2 300 25 25 GLN C C 177.6 0.5 1 301 25 25 GLN CA C 58.0 0.5 1 302 25 25 GLN CB C 27.8 0.5 1 303 25 25 GLN CG C 33.0 0.5 1 304 25 25 GLN N N 117.1 0.5 1 305 25 25 GLN NE2 N 111.6 0.5 1 306 26 26 ALA H H 8.24 0.02 1 307 26 26 ALA HA H 3.69 0.02 1 308 26 26 ALA HB H 1.22 0.02 1 309 26 26 ALA C C 179.4 0.5 1 310 26 26 ALA CA C 54.2 0.5 1 311 26 26 ALA CB C 18.3 0.5 1 312 26 26 ALA N N 120.3 0.5 1 313 27 27 ARG H H 8.08 0.02 1 314 27 27 ARG HA H 4.07 0.02 1 315 27 27 ARG HB2 H 1.87 0.02 2 316 27 27 ARG HB3 H 1.87 0.02 2 317 27 27 ARG HD2 H 3.18 0.02 2 318 27 27 ARG HD3 H 3.18 0.02 2 319 27 27 ARG HG2 H 1.70 0.02 2 320 27 27 ARG HG3 H 1.83 0.02 2 321 27 27 ARG C C 178.9 0.5 1 322 27 27 ARG CA C 58.5 0.5 1 323 27 27 ARG CB C 29.7 0.5 1 324 27 27 ARG CD C 43.4 0.5 1 325 27 27 ARG CG C 27.7 0.5 1 326 27 27 ARG N N 117.5 0.5 1 327 28 28 LYS H H 7.52 0.02 1 328 28 28 LYS HA H 4.00 0.02 1 329 28 28 LYS HB2 H 1.72 0.02 2 330 28 28 LYS HB3 H 1.72 0.02 2 331 28 28 LYS HD2 H 1.55 0.02 2 332 28 28 LYS HD3 H 1.61 0.02 2 333 28 28 LYS HE2 H 2.85 0.02 2 334 28 28 LYS HE3 H 2.81 0.02 2 335 28 28 LYS HG2 H 1.16 0.02 2 336 28 28 LYS HG3 H 1.40 0.02 2 337 28 28 LYS C C 176.9 0.5 1 338 28 28 LYS CA C 58.6 0.5 1 339 28 28 LYS CB C 32.1 0.5 1 340 28 28 LYS CD C 29.2 0.5 1 341 28 28 LYS CE C 41.8 0.5 1 342 28 28 LYS CG C 24.9 0.5 1 343 28 28 LYS N N 119.1 0.5 1 344 29 29 PHE H H 7.01 0.02 1 345 29 29 PHE HA H 4.93 0.02 1 346 29 29 PHE HB2 H 3.08 0.02 2 347 29 29 PHE HB3 H 3.19 0.02 2 348 29 29 PHE HD1 H 7.26 0.02 3 349 29 29 PHE HD2 H 7.26 0.02 3 350 29 29 PHE HE1 H 7.23 0.02 3 351 29 29 PHE HE2 H 7.23 0.02 3 352 29 29 PHE HZ H 7.14 0.02 1 353 29 29 PHE C C 173.6 0.5 1 354 29 29 PHE CA C 55.8 0.5 1 355 29 29 PHE CB C 39.0 0.5 1 356 29 29 PHE CD1 C 133.1 0.5 1 357 29 29 PHE CE1 C 131.3 0.5 1 358 29 29 PHE CZ C 129.6 0.5 1 359 29 29 PHE N N 114.5 0.5 1 360 30 30 ALA H H 7.83 0.02 1 361 30 30 ALA HA H 4.13 0.02 1 362 30 30 ALA HB H 1.47 0.02 1 363 30 30 ALA C C 176.7 0.5 1 364 30 30 ALA CA C 52.9 0.5 1 365 30 30 ALA CB C 17.0 0.5 1 366 30 30 ALA N N 121.6 0.5 1 367 31 31 GLY H H 7.95 0.02 1 368 31 31 GLY HA2 H 3.43 0.02 2 369 31 31 GLY HA3 H 4.44 0.02 2 370 31 31 GLY C C 173.1 0.5 1 371 31 31 GLY CA C 45.1 0.5 1 372 31 31 GLY N N 105.4 0.5 1 373 32 32 THR H H 8.22 0.02 1 374 32 32 THR HA H 4.58 0.02 1 375 32 32 THR HB H 4.08 0.02 1 376 32 32 THR HG2 H 1.14 0.02 1 377 32 32 THR C C 173.1 0.5 1 378 32 32 THR CA C 61.9 0.5 1 379 32 32 THR CB C 70.5 0.5 1 380 32 32 THR CG2 C 21.5 0.5 1 381 32 32 THR N N 115.7 0.5 1 382 33 33 VAL H H 8.61 0.02 1 383 33 33 VAL HA H 5.15 0.02 1 384 33 33 VAL HB H 1.94 0.02 1 385 33 33 VAL HG1 H 0.81 0.02 1 386 33 33 VAL HG2 H 0.82 0.02 1 387 33 33 VAL C C 175.3 0.5 1 388 33 33 VAL CA C 60.8 0.5 1 389 33 33 VAL CB C 34.3 0.5 1 390 33 33 VAL CG1 C 21.4 0.5 1 391 33 33 VAL CG2 C 22.3 0.5 1 392 33 33 VAL N N 125.3 0.5 1 393 34 34 THR H H 8.89 0.02 1 394 34 34 THR HA H 4.67 0.02 1 395 34 34 THR HB H 4.16 0.02 1 396 34 34 THR HG2 H 1.15 0.02 1 397 34 34 THR CA C 60.2 0.5 1 398 34 34 THR CB C 71.6 0.5 1 399 34 34 THR CG2 C 21.6 0.5 1 400 34 34 THR N N 120.2 0.5 1 401 35 35 TYR H H 8.36 0.02 1 402 35 35 TYR HA H 5.72 0.02 1 403 35 35 TYR HB2 H 2.77 0.02 2 404 35 35 TYR HB3 H 2.89 0.02 2 405 35 35 TYR HD1 H 6.68 0.02 3 406 35 35 TYR HD2 H 6.68 0.02 3 407 35 35 TYR HE1 H 6.69 0.02 3 408 35 35 TYR HE2 H 6.69 0.02 3 409 35 35 TYR C C 174.4 0.5 1 410 35 35 TYR CA C 56.2 0.5 1 411 35 35 TYR CB C 41.8 0.5 1 412 35 35 TYR CD1 C 133.4 0.5 1 413 35 35 TYR CE1 C 118.0 0.5 1 414 35 35 TYR N N 118.1 0.5 1 415 36 36 THR H H 9.02 0.02 1 416 36 36 THR HA H 4.40 0.02 1 417 36 36 THR HB H 3.99 0.02 1 418 36 36 THR HG2 H 1.12 0.02 1 419 36 36 THR CA C 60.2 0.5 1 420 36 36 THR CB C 71.8 0.5 1 421 36 36 THR CG2 C 21.4 0.5 1 422 36 36 THR N N 115.2 0.5 1 423 37 37 LEU H H 8.85 0.02 1 424 37 37 LEU HA H 5.02 0.02 1 425 37 37 LEU HB2 H 1.43 0.02 2 426 37 37 LEU HB3 H 1.92 0.02 2 427 37 37 LEU HD1 H 0.89 0.02 1 428 37 37 LEU HD2 H 0.96 0.02 1 429 37 37 LEU HG H 1.56 0.02 1 430 37 37 LEU C C 174.9 0.5 1 431 37 37 LEU CA C 54.4 0.5 1 432 37 37 LEU CB C 43.8 0.5 1 433 37 37 LEU CD1 C 24.8 0.5 1 434 37 37 LEU CD2 C 25.1 0.5 1 435 37 37 LEU CG C 27.9 0.5 1 436 37 37 LEU N N 129.3 0.5 1 437 38 38 ASP H H 8.74 0.02 1 438 38 38 ASP HA H 4.85 0.02 1 439 38 38 ASP HB2 H 2.77 0.02 2 440 38 38 ASP HB3 H 2.52 0.02 2 441 38 38 ASP CA C 53.0 0.5 1 442 38 38 ASP CB C 42.3 0.5 1 443 38 38 ASP N N 127.2 0.5 1 444 39 39 GLY H H 8.70 0.02 1 445 39 39 GLY HA2 H 3.67 0.02 2 446 39 39 GLY HA3 H 3.98 0.02 2 447 39 39 GLY C C 174.0 0.5 1 448 39 39 GLY CA C 47.4 0.5 1 449 39 39 GLY N N 114.0 0.5 1 450 40 40 ASN H H 8.74 0.02 1 451 40 40 ASN HA H 5.07 0.02 1 452 40 40 ASN HB2 H 2.72 0.02 2 453 40 40 ASN HB3 H 3.22 0.02 2 454 40 40 ASN HD21 H 6.85 0.02 2 455 40 40 ASN HD22 H 7.51 0.02 2 456 40 40 ASN C C 173.1 0.5 1 457 40 40 ASN CA C 53.2 0.5 1 458 40 40 ASN CB C 39.3 0.5 1 459 40 40 ASN N N 124.4 0.5 1 460 40 40 ASN ND2 N 110.9 0.5 1 461 41 41 ASP H H 7.98 0.02 1 462 41 41 ASP HA H 5.41 0.02 1 463 41 41 ASP HB2 H 2.77 0.02 2 464 41 41 ASP HB3 H 2.53 0.02 2 465 41 41 ASP C C 173.6 0.5 1 466 41 41 ASP CA C 53.7 0.5 1 467 41 41 ASP CB C 43.8 0.5 1 468 41 41 ASP N N 118.5 0.5 1 469 42 42 LEU H H 8.52 0.02 1 470 42 42 LEU HA H 4.96 0.02 1 471 42 42 LEU HB2 H 1.33 0.02 2 472 42 42 LEU HB3 H 1.31 0.02 2 473 42 42 LEU HD1 H 0.78 0.02 1 474 42 42 LEU HD2 H 0.61 0.02 1 475 42 42 LEU HG H 1.41 0.02 1 476 42 42 LEU C C 173.6 0.5 1 477 42 42 LEU CA C 53.4 0.5 1 478 42 42 LEU CB C 43.7 0.5 1 479 42 42 LEU CD1 C 23.3 0.5 1 480 42 42 LEU CD2 C 27.1 0.5 1 481 42 42 LEU CG C 27.6 0.5 1 482 42 42 LEU N N 125.1 0.5 1 483 43 43 GLU H H 8.99 0.02 1 484 43 43 GLU HA H 5.28 0.02 1 485 43 43 GLU HB2 H 2.04 0.02 2 486 43 43 GLU HB3 H 1.86 0.02 2 487 43 43 GLU HG2 H 1.96 0.02 2 488 43 43 GLU HG3 H 2.07 0.02 2 489 43 43 GLU C C 174.9 0.5 1 490 43 43 GLU CA C 54.5 0.5 1 491 43 43 GLU CB C 32.0 0.5 1 492 43 43 GLU CG C 36.7 0.5 1 493 43 43 GLU N N 127.8 0.5 1 494 44 44 ILE H H 9.59 0.02 1 495 44 44 ILE HA H 4.76 0.02 1 496 44 44 ILE HB H 1.78 0.02 1 497 44 44 ILE HD1 H 0.83 0.02 1 498 44 44 ILE HG12 H 1.64 0.02 2 499 44 44 ILE HG13 H 0.84 0.02 2 500 44 44 ILE HG2 H 0.85 0.02 1 501 44 44 ILE C C 173.8 0.5 1 502 44 44 ILE CA C 60.0 0.5 1 503 44 44 ILE CB C 41.2 0.5 1 504 44 44 ILE CD1 C 15.0 0.5 1 505 44 44 ILE CG1 C 27.6 0.5 1 506 44 44 ILE CG2 C 17.7 0.5 1 507 44 44 ILE N N 126.3 0.5 1 508 45 45 ARG H H 9.13 0.02 1 509 45 45 ARG HA H 5.25 0.02 1 510 45 45 ARG HB2 H 1.64 0.02 2 511 45 45 ARG HB3 H 1.76 0.02 2 512 45 45 ARG HD2 H 2.96 0.02 2 513 45 45 ARG HD3 H 3.04 0.02 2 514 45 45 ARG HE H 7.48 0.02 1 515 45 45 ARG HG2 H 1.43 0.02 2 516 45 45 ARG HG3 H 1.48 0.02 2 517 45 45 ARG C C 175.3 0.5 1 518 45 45 ARG CA C 55.0 0.5 1 519 45 45 ARG CB C 31.7 0.5 1 520 45 45 ARG CD C 43.4 0.5 1 521 45 45 ARG CG C 27.0 0.5 1 522 45 45 ARG N N 127.8 0.5 1 523 45 45 ARG NE N 85.4 0.5 1 524 46 46 ILE H H 9.18 0.02 1 525 46 46 ILE HA H 5.15 0.02 1 526 46 46 ILE HB H 1.78 0.02 1 527 46 46 ILE HD1 H 0.84 0.02 1 528 46 46 ILE HG12 H 0.94 0.02 2 529 46 46 ILE HG13 H 1.70 0.02 2 530 46 46 ILE HG2 H 0.90 0.02 1 531 46 46 ILE C C 175.6 0.5 1 532 46 46 ILE CA C 60.1 0.5 1 533 46 46 ILE CB C 39.9 0.5 1 534 46 46 ILE CD1 C 14.6 0.5 1 535 46 46 ILE CG1 C 28.0 0.5 1 536 46 46 ILE CG2 C 18.3 0.5 1 537 46 46 ILE N N 125.8 0.5 1 538 47 47 THR H H 9.02 0.02 1 539 47 47 THR HA H 5.01 0.02 1 540 47 47 THR HB H 4.30 0.02 1 541 47 47 THR HG2 H 1.13 0.02 1 542 47 47 THR C C 174.3 0.5 1 543 47 47 THR CA C 60.1 0.5 1 544 47 47 THR CB C 70.9 0.5 1 545 47 47 THR CG2 C 21.4 0.5 1 546 47 47 THR N N 118.8 0.5 1 547 48 48 GLY H H 8.35 0.02 1 548 48 48 GLY HA2 H 4.27 0.02 2 549 48 48 GLY HA3 H 3.88 0.02 2 550 48 48 GLY C C 174.7 0.5 1 551 48 48 GLY CA C 46.2 0.5 1 552 48 48 GLY N N 109.0 0.5 1 553 49 49 VAL H H 7.76 0.02 1 554 49 49 VAL HA H 4.26 0.02 1 555 49 49 VAL HB H 1.82 0.02 1 556 49 49 VAL HG1 H 0.65 0.02 1 557 49 49 VAL HG2 H 0.68 0.02 1 558 49 49 VAL CA C 58.2 0.5 1 559 49 49 VAL CB C 32.5 0.5 1 560 49 49 VAL CG1 C 21.4 0.5 1 561 49 49 VAL CG2 C 20.0 0.5 1 562 49 49 VAL N N 114.2 0.5 1 563 50 50 PRO HA H 4.58 0.02 1 564 50 50 PRO HB2 H 2.45 0.02 2 565 50 50 PRO HB3 H 1.90 0.02 2 566 50 50 PRO HD2 H 3.00 0.02 2 567 50 50 PRO HD3 H 3.98 0.02 2 568 50 50 PRO HG2 H 1.94 0.02 2 569 50 50 PRO HG3 H 2.06 0.02 2 570 50 50 PRO C C 177.2 0.5 1 571 50 50 PRO CA C 61.8 0.5 1 572 50 50 PRO CB C 32.5 0.5 1 573 50 50 PRO CD C 50.8 0.5 1 574 50 50 PRO CG C 27.5 0.5 1 575 51 51 GLU H H 8.89 0.02 1 576 51 51 GLU HA H 4.00 0.02 1 577 51 51 GLU HB2 H 1.96 0.02 2 578 51 51 GLU HB3 H 2.09 0.02 2 579 51 51 GLU HG2 H 2.29 0.02 2 580 51 51 GLU HG3 H 2.34 0.02 2 581 51 51 GLU C C 178.5 0.5 1 582 51 51 GLU CA C 59.5 0.5 1 583 51 51 GLU CB C 29.3 0.5 1 584 51 51 GLU CG C 35.8 0.5 1 585 51 51 GLU N N 123.4 0.5 1 586 52 52 GLN H H 8.91 0.02 1 587 52 52 GLN HA H 4.10 0.02 1 588 52 52 GLN HB2 H 2.08 0.02 2 589 52 52 GLN HB3 H 2.08 0.02 2 590 52 52 GLN HE21 H 7.63 0.02 2 591 52 52 GLN HE22 H 6.91 0.02 2 592 52 52 GLN HG2 H 2.42 0.02 2 593 52 52 GLN HG3 H 2.46 0.02 2 594 52 52 GLN C C 177.3 0.5 1 595 52 52 GLN CA C 58.6 0.5 1 596 52 52 GLN CB C 27.7 0.5 1 597 52 52 GLN CG C 33.6 0.5 1 598 52 52 GLN N N 115.2 0.5 1 599 52 52 GLN NE2 N 112.3 0.5 1 600 53 53 VAL H H 7.08 0.02 1 601 53 53 VAL HA H 4.12 0.02 1 602 53 53 VAL HB H 1.85 0.02 1 603 53 53 VAL HG1 H 0.61 0.02 1 604 53 53 VAL HG2 H 0.66 0.02 1 605 53 53 VAL C C 176.1 0.5 1 606 53 53 VAL CA C 62.1 0.5 1 607 53 53 VAL CB C 31.9 0.5 1 608 53 53 VAL CG1 C 21.0 0.5 1 609 53 53 VAL CG2 C 21.0 0.5 1 610 53 53 VAL N N 114.9 0.5 1 611 54 54 ARG H H 7.51 0.02 1 612 54 54 ARG HA H 3.62 0.02 1 613 54 54 ARG HB2 H 1.82 0.02 2 614 54 54 ARG HB3 H 1.83 0.02 2 615 54 54 ARG HD2 H 3.11 0.02 2 616 54 54 ARG HD3 H 3.11 0.02 2 617 54 54 ARG HG2 H 1.56 0.02 2 618 54 54 ARG HG3 H 1.56 0.02 2 619 54 54 ARG C C 177.1 0.5 1 620 54 54 ARG CA C 60.4 0.5 1 621 54 54 ARG CB C 29.7 0.5 1 622 54 54 ARG CD C 43.4 0.5 1 623 54 54 ARG CG C 26.7 0.5 1 624 54 54 ARG N N 121.5 0.5 1 625 55 55 LYS H H 8.17 0.02 1 626 55 55 LYS HA H 3.89 0.02 1 627 55 55 LYS HB2 H 1.78 0.02 2 628 55 55 LYS HB3 H 1.82 0.02 2 629 55 55 LYS HD2 H 1.67 0.02 2 630 55 55 LYS HD3 H 1.67 0.02 2 631 55 55 LYS HE2 H 2.96 0.02 2 632 55 55 LYS HE3 H 2.97 0.02 2 633 55 55 LYS HG2 H 1.36 0.02 2 634 55 55 LYS HG3 H 1.49 0.02 2 635 55 55 LYS C C 176.0 0.5 1 636 55 55 LYS CA C 59.6 0.5 1 637 55 55 LYS CB C 31.8 0.5 1 638 55 55 LYS CD C 29.2 0.5 1 639 55 55 LYS CE C 42.0 0.5 1 640 55 55 LYS CG C 25.3 0.5 1 641 55 55 LYS N N 116.8 0.5 1 642 56 56 GLU H H 7.60 0.02 1 643 56 56 GLU HA H 4.05 0.02 1 644 56 56 GLU HB2 H 2.07 0.02 2 645 56 56 GLU HB3 H 2.08 0.02 2 646 56 56 GLU HG2 H 2.34 0.02 2 647 56 56 GLU HG3 H 2.34 0.02 2 648 56 56 GLU CA C 59.1 0.5 1 649 56 56 GLU CB C 29.2 0.5 1 650 56 56 GLU CG C 36.0 0.5 1 651 56 56 GLU N N 120.2 0.5 1 652 57 57 LEU H H 7.98 0.02 1 653 57 57 LEU HA H 3.97 0.02 1 654 57 57 LEU HB2 H 1.68 0.02 2 655 57 57 LEU HB3 H 1.24 0.02 2 656 57 57 LEU HD1 H 0.82 0.02 1 657 57 57 LEU HD2 H 0.84 0.02 1 658 57 57 LEU HG H 1.66 0.02 1 659 57 57 LEU C C 178.3 0.5 1 660 57 57 LEU CA C 57.7 0.5 1 661 57 57 LEU CB C 42.0 0.5 1 662 57 57 LEU CD1 C 26.0 0.5 1 663 57 57 LEU CD2 C 23.9 0.5 1 664 57 57 LEU CG C 27.0 0.5 1 665 57 57 LEU N N 120.2 0.5 1 666 58 58 ALA H H 7.82 0.02 1 667 58 58 ALA HA H 3.40 0.02 1 668 58 58 ALA HB H 1.04 0.02 1 669 58 58 ALA C C 178.6 0.5 1 670 58 58 ALA CA C 55.2 0.5 1 671 58 58 ALA CB C 17.6 0.5 1 672 58 58 ALA N N 120.6 0.5 1 673 59 59 LYS H H 7.63 0.02 1 674 59 59 LYS HA H 3.99 0.02 1 675 59 59 LYS HB2 H 1.93 0.02 2 676 59 59 LYS HB3 H 1.93 0.02 2 677 59 59 LYS HD2 H 1.67 0.02 2 678 59 59 LYS HD3 H 1.67 0.02 2 679 59 59 LYS HE2 H 2.95 0.02 2 680 59 59 LYS HE3 H 2.95 0.02 2 681 59 59 LYS HG2 H 1.45 0.02 2 682 59 59 LYS HG3 H 1.59 0.02 2 683 59 59 LYS C C 179.9 0.5 1 684 59 59 LYS CA C 59.4 0.5 1 685 59 59 LYS CB C 32.0 0.5 1 686 59 59 LYS CD C 29.2 0.5 1 687 59 59 LYS CE C 41.8 0.5 1 688 59 59 LYS CG C 24.9 0.5 1 689 59 59 LYS N N 116.6 0.5 1 690 60 60 GLU H H 7.95 0.02 1 691 60 60 GLU HA H 4.39 0.02 1 692 60 60 GLU HB2 H 2.09 0.02 2 693 60 60 GLU HB3 H 2.00 0.02 2 694 60 60 GLU HG2 H 2.30 0.02 2 695 60 60 GLU HG3 H 2.40 0.02 2 696 60 60 GLU C C 178.1 0.5 1 697 60 60 GLU CA C 58.1 0.5 1 698 60 60 GLU CB C 28.8 0.5 1 699 60 60 GLU CG C 34.9 0.5 1 700 60 60 GLU N N 120.7 0.5 1 701 61 61 ALA H H 8.30 0.02 1 702 61 61 ALA HA H 4.16 0.02 1 703 61 61 ALA HB H 1.43 0.02 1 704 61 61 ALA C C 179.1 0.5 1 705 61 61 ALA CA C 56.0 0.5 1 706 61 61 ALA CB C 17.3 0.5 1 707 61 61 ALA N N 122.4 0.5 1 708 62 62 GLU H H 8.10 0.02 1 709 62 62 GLU HA H 4.04 0.02 1 710 62 62 GLU HB2 H 2.09 0.02 2 711 62 62 GLU HB3 H 2.18 0.02 2 712 62 62 GLU HG2 H 2.34 0.02 2 713 62 62 GLU HG3 H 2.63 0.02 2 714 62 62 GLU C C 179.2 0.5 1 715 62 62 GLU CA C 59.2 0.5 1 716 62 62 GLU CB C 29.3 0.5 1 717 62 62 GLU CG C 36.6 0.5 1 718 62 62 GLU N N 115.6 0.5 1 719 63 63 ARG H H 8.25 0.02 1 720 63 63 ARG HA H 4.04 0.02 1 721 63 63 ARG HB2 H 2.13 0.02 2 722 63 63 ARG HB3 H 1.93 0.02 2 723 63 63 ARG HD2 H 3.06 0.02 2 724 63 63 ARG HD3 H 3.29 0.02 2 725 63 63 ARG HG2 H 1.52 0.02 2 726 63 63 ARG HG3 H 1.70 0.02 2 727 63 63 ARG C C 179.1 0.5 1 728 63 63 ARG CA C 59.6 0.5 1 729 63 63 ARG CB C 29.8 0.5 1 730 63 63 ARG CD C 42.7 0.5 1 731 63 63 ARG CG C 27.0 0.5 1 732 63 63 ARG N N 122.8 0.5 1 733 64 64 LEU H H 8.46 0.02 1 734 64 64 LEU HA H 3.87 0.02 1 735 64 64 LEU HB2 H 2.12 0.02 2 736 64 64 LEU HB3 H 1.27 0.02 2 737 64 64 LEU HD1 H 0.96 0.02 1 738 64 64 LEU HD2 H 0.84 0.02 1 739 64 64 LEU HG H 1.94 0.02 1 740 64 64 LEU C C 178.2 0.5 1 741 64 64 LEU CA C 57.5 0.5 1 742 64 64 LEU CB C 42.3 0.5 1 743 64 64 LEU CD1 C 26.5 0.5 1 744 64 64 LEU CD2 C 23.7 0.5 1 745 64 64 LEU CG C 26.9 0.5 1 746 64 64 LEU N N 120.8 0.5 1 747 65 65 ALA H H 8.19 0.02 1 748 65 65 ALA HA H 4.05 0.02 1 749 65 65 ALA HB H 1.63 0.02 1 750 65 65 ALA C C 179.5 0.5 1 751 65 65 ALA CA C 55.2 0.5 1 752 65 65 ALA CB C 17.9 0.5 1 753 65 65 ALA N N 120.2 0.5 1 754 66 66 LYS H H 7.70 0.02 1 755 66 66 LYS HA H 4.19 0.02 1 756 66 66 LYS HB2 H 1.98 0.02 2 757 66 66 LYS HB3 H 1.98 0.02 2 758 66 66 LYS HD2 H 1.73 0.02 2 759 66 66 LYS HD3 H 1.73 0.02 2 760 66 66 LYS HE2 H 3.01 0.02 2 761 66 66 LYS HE3 H 3.02 0.02 2 762 66 66 LYS HG2 H 1.49 0.02 2 763 66 66 LYS HG3 H 1.59 0.02 2 764 66 66 LYS C C 178.8 0.5 1 765 66 66 LYS CA C 58.9 0.5 1 766 66 66 LYS CB C 32.3 0.5 1 767 66 66 LYS CD C 28.9 0.5 1 768 66 66 LYS CE C 42.1 0.5 1 769 66 66 LYS CG C 24.9 0.5 1 770 66 66 LYS N N 116.5 0.5 1 771 67 67 GLU H H 8.27 0.02 1 772 67 67 GLU HA H 3.84 0.02 1 773 67 67 GLU HB2 H 1.59 0.02 2 774 67 67 GLU HB3 H 1.83 0.02 2 775 67 67 GLU HG2 H 2.00 0.02 2 776 67 67 GLU HG3 H 1.70 0.02 2 777 67 67 GLU C C 178.0 0.5 1 778 67 67 GLU CA C 59.1 0.5 1 779 67 67 GLU CB C 29.3 0.5 1 780 67 67 GLU CG C 35.6 0.5 1 781 67 67 GLU N N 120.2 0.5 1 782 68 68 PHE H H 7.80 0.02 1 783 68 68 PHE HA H 4.76 0.02 1 784 68 68 PHE HB2 H 2.61 0.02 2 785 68 68 PHE HB3 H 3.45 0.02 2 786 68 68 PHE HD1 H 7.26 0.02 3 787 68 68 PHE HD2 H 7.26 0.02 3 788 68 68 PHE HE1 H 7.14 0.02 3 789 68 68 PHE HE2 H 7.14 0.02 3 790 68 68 PHE HZ H 7.10 0.02 1 791 68 68 PHE C C 174.4 0.5 1 792 68 68 PHE CA C 56.3 0.5 1 793 68 68 PHE CB C 39.4 0.5 1 794 68 68 PHE CD1 C 131.7 0.5 1 795 68 68 PHE CE1 C 131.1 0.5 1 796 68 68 PHE CZ C 131.0 0.5 1 797 68 68 PHE N N 113.4 0.5 1 798 69 69 ASN H H 7.95 0.02 1 799 69 69 ASN HA H 4.51 0.02 1 800 69 69 ASN HB2 H 3.22 0.02 2 801 69 69 ASN HB3 H 2.78 0.02 2 802 69 69 ASN HD21 H 7.62 0.02 2 803 69 69 ASN HD22 H 6.79 0.02 2 804 69 69 ASN CA C 54.2 0.5 1 805 69 69 ASN CB C 37.0 0.5 1 806 69 69 ASN N N 118.2 0.5 1 807 69 69 ASN ND2 N 112.6 0.5 1 808 70 70 ILE H H 8.48 0.02 1 809 70 70 ILE HA H 4.95 0.02 1 810 70 70 ILE HB H 2.34 0.02 1 811 70 70 ILE HD1 H 0.53 0.02 1 812 70 70 ILE HG12 H 1.34 0.02 2 813 70 70 ILE HG13 H 1.19 0.02 2 814 70 70 ILE HG2 H 0.89 0.02 1 815 70 70 ILE CA C 59.8 0.5 1 816 70 70 ILE CB C 40.0 0.5 1 817 70 70 ILE CD1 C 13.0 0.5 1 818 70 70 ILE CG1 C 25.8 0.5 1 819 70 70 ILE CG2 C 17.9 0.5 1 820 70 70 ILE N N 113.9 0.5 1 821 71 71 THR H H 8.52 0.02 1 822 71 71 THR HA H 4.82 0.02 1 823 71 71 THR HB H 4.22 0.02 1 824 71 71 THR HG2 H 1.23 0.02 1 825 71 71 THR C C 173.5 0.5 1 826 71 71 THR CA C 61.5 0.5 1 827 71 71 THR CB C 71.2 0.5 1 828 71 71 THR CG2 C 21.6 0.5 1 829 71 71 THR N N 113.6 0.5 1 830 72 72 VAL H H 8.72 0.02 1 831 72 72 VAL HA H 5.33 0.02 1 832 72 72 VAL HB H 1.78 0.02 1 833 72 72 VAL HG1 H 0.72 0.02 1 834 72 72 VAL HG2 H 0.30 0.02 1 835 72 72 VAL C C 173.2 0.5 1 836 72 72 VAL CA C 59.2 0.5 1 837 72 72 VAL CB C 35.8 0.5 1 838 72 72 VAL CG1 C 19.6 0.5 1 839 72 72 VAL CG2 C 23.2 0.5 1 840 72 72 VAL N N 122.6 0.5 1 841 73 73 THR H H 8.43 0.02 1 842 73 73 THR HA H 4.41 0.02 1 843 73 73 THR HB H 4.03 0.02 1 844 73 73 THR HG2 H 1.11 0.02 1 845 73 73 THR CA C 60.1 0.5 1 846 73 73 THR CB C 71.8 0.5 1 847 73 73 THR CG2 C 21.6 0.5 1 848 73 73 THR N N 119.3 0.5 1 849 74 74 TYR H H 8.12 0.02 1 850 74 74 TYR HA H 5.53 0.02 1 851 74 74 TYR HB2 H 2.79 0.02 2 852 74 74 TYR HB3 H 2.90 0.02 2 853 74 74 TYR HD1 H 6.64 0.02 3 854 74 74 TYR HD2 H 6.64 0.02 3 855 74 74 TYR HE1 H 6.70 0.02 3 856 74 74 TYR HE2 H 6.70 0.02 3 857 74 74 TYR CA C 55.9 0.5 1 858 74 74 TYR CB C 41.6 0.5 1 859 74 74 TYR CD1 C 132.9 0.5 1 860 74 74 TYR CE1 C 118.0 0.5 1 861 74 74 TYR N N 118.1 0.5 1 862 75 75 THR H H 8.81 0.02 1 863 75 75 THR HA H 4.59 0.02 1 864 75 75 THR HB H 4.02 0.02 1 865 75 75 THR HG2 H 1.13 0.02 1 866 75 75 THR CA C 60.7 0.5 1 867 75 75 THR CB C 71.7 0.5 1 868 75 75 THR CG2 C 21.3 0.5 1 869 75 75 THR N N 115.0 0.5 1 870 76 76 ILE H H 8.65 0.02 1 871 76 76 ILE HA H 4.80 0.02 1 872 76 76 ILE HB H 1.87 0.02 1 873 76 76 ILE HD1 H 0.85 0.02 1 874 76 76 ILE HG12 H 1.56 0.02 2 875 76 76 ILE HG13 H 1.17 0.02 2 876 76 76 ILE HG2 H 0.89 0.02 1 877 76 76 ILE C C 175.3 0.5 1 878 76 76 ILE CA C 59.9 0.5 1 879 76 76 ILE CB C 39.5 0.5 1 880 76 76 ILE CD1 C 13.2 0.5 1 881 76 76 ILE CG1 C 27.9 0.5 1 882 76 76 ILE CG2 C 18.3 0.5 1 883 76 76 ILE N N 124.4 0.5 1 884 77 77 ARG H H 8.68 0.02 1 885 77 77 ARG HA H 4.57 0.02 1 886 77 77 ARG HB2 H 1.82 0.02 2 887 77 77 ARG HB3 H 1.68 0.02 2 888 77 77 ARG HD2 H 3.11 0.02 2 889 77 77 ARG HD3 H 3.15 0.02 2 890 77 77 ARG HG2 H 1.53 0.02 2 891 77 77 ARG HG3 H 1.53 0.02 2 892 77 77 ARG CA C 55.1 0.5 1 893 77 77 ARG CB C 32.5 0.5 1 894 77 77 ARG CD C 43.2 0.5 1 895 77 77 ARG CG C 27.2 0.5 1 896 77 77 ARG N N 125.9 0.5 1 897 78 78 LEU H H 8.50 0.02 1 898 78 78 LEU HA H 4.32 0.02 1 899 78 78 LEU HB2 H 1.53 0.02 2 900 78 78 LEU HB3 H 1.57 0.02 2 901 78 78 LEU HD1 H 0.88 0.02 1 902 78 78 LEU HD2 H 0.81 0.02 1 903 78 78 LEU HG H 1.58 0.02 1 904 78 78 LEU C C 177.0 0.5 1 905 78 78 LEU CA C 55.2 0.5 1 906 78 78 LEU CB C 42.2 0.5 1 907 78 78 LEU CD1 C 24.9 0.5 1 908 78 78 LEU CD2 C 23.4 0.5 1 909 78 78 LEU CG C 27.0 0.5 1 910 78 78 LEU N N 124.4 0.5 1 911 79 79 GLU H H 8.31 0.02 1 912 79 79 GLU HA H 4.15 0.02 1 913 79 79 GLU HB2 H 1.87 0.02 2 914 79 79 GLU HB3 H 1.82 0.02 2 915 79 79 GLU HG2 H 2.17 0.02 2 916 79 79 GLU HG3 H 2.11 0.02 2 917 79 79 GLU C C 173.7 0.5 1 918 79 79 GLU CA C 55.4 0.5 1 919 79 79 GLU CB C 30.1 0.5 1 920 79 79 GLU CG C 36.0 0.5 1 921 79 79 GLU N N 121.3 0.5 1 922 80 80 HIS H H 8.09 0.02 1 923 80 80 HIS HA H 4.58 0.02 1 924 80 80 HIS HB2 H 2.99 0.02 2 925 80 80 HIS HB3 H 3.05 0.02 2 926 80 80 HIS CA C 57.1 0.5 1 927 80 80 HIS CB C 30.3 0.5 1 928 80 80 HIS N N 125.3 0.5 1 stop_ save_