data_4941 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Three-dimensional Structure of the C-terminal DNA-binding Domain of Human Ku70 ; _BMRB_accession_number 4941 _BMRB_flat_file_name bmr4941.str _Entry_type original _Submission_date 2001-01-17 _Accession_date 2001-01-17 _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 Zhang Ziming . . 2 Zhu Lingyang . . 3 Lin Donghai . . 4 Chen F. . . 5 Chen David J. . 6 Chen Yuan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 526 "13C chemical shifts" 288 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-01-23 original author . stop_ _Original_release_date 2002-01-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Three-dimensional Structure of the C-terminal DNA-binding Domain of Human Ku70 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21474285 _PubMed_ID 11457852 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Ziming . . 2 Zhu Lingyang . . 3 Lin Donghai . . 4 Chen F. . . 5 Chen David J. . 6 Chen Yuan . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'Journal of Biological Chemistry' _Journal_volume 276 _Journal_issue 41 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 38231 _Page_last 38236 _Year 2001 _Details . loop_ _Keyword 'DNA binding domain' Ku70 'NMR assignment' stop_ save_ ################################## # Molecular system description # ################################## save_system_Ku70_CTD _Saveframe_category molecular_system _Mol_system_name 'Ku70 DNA binding domain at the C-terminus' _Abbreviation_common 'Ku70 CTD' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ku70 CTD' $Ku70_CTD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'DNA-repair enzyme' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Ku70_CTD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ku70 _Abbreviation_common 'Ku70 CTD' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MASPEGKVTKRKHDNEGSGS KRPKVEYSEEELKTHISKGT LGKFTVPMLKEACRAYGLKS GLKKQELLEALTKHFQD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 LEU 15 VAL 16 PRO 17 ARG 18 GLY 19 SER 20 HIS 21 MET 22 ALA 23 SER 24 PRO 25 GLU 26 GLY 27 LYS 28 VAL 29 THR 30 LYS 31 ARG 32 LYS 33 HIS 34 ASP 35 ASN 36 GLU 37 GLY 38 SER 39 GLY 40 SER 41 LYS 42 ARG 43 PRO 44 LYS 45 VAL 46 GLU 47 TYR 48 SER 49 GLU 50 GLU 51 GLU 52 LEU 53 LYS 54 THR 55 HIS 56 ILE 57 SER 58 LYS 59 GLY 60 THR 61 LEU 62 GLY 63 LYS 64 PHE 65 THR 66 VAL 67 PRO 68 MET 69 LEU 70 LYS 71 GLU 72 ALA 73 CYS 74 ARG 75 ALA 76 TYR 77 GLY 78 LEU 79 LYS 80 SER 81 GLY 82 LEU 83 LYS 84 LYS 85 GLN 86 GLU 87 LEU 88 LEU 89 GLU 90 ALA 91 LEU 92 THR 93 LYS 94 HIS 95 PHE 96 GLN 97 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1JEQ "Crystal Structure Of The Ku Heterodimer" 77.32 609 98.67 100.00 1.88e-41 PDB 1JEY "Crystal Structure Of The Ku Heterodimer Bound To Dna" 77.32 609 98.67 100.00 1.88e-41 PDB 1JJR "The Three-Dimensional Structure Of The C-Terminal Dna Binding Domain Of Human Ku70" 100.00 151 100.00 100.00 2.16e-61 DBJ BAE00743 "unnamed protein product [Macaca fascicularis]" 77.32 609 97.33 100.00 4.88e-41 DBJ BAE01402 "unnamed protein product [Macaca fascicularis]" 77.32 609 97.33 100.00 4.78e-41 DBJ BAG10952 "ATP-dependent DNA helicase 2 subunit 1 [synthetic construct]" 77.32 609 98.67 100.00 1.88e-41 DBJ BAG37986 "unnamed protein product [Homo sapiens]" 77.32 609 98.67 100.00 2.11e-41 DBJ BAG51575 "unnamed protein product [Homo sapiens]" 77.32 568 98.67 100.00 2.42e-41 EMBL CAG30378 "G22P1 [Homo sapiens]" 77.32 227 98.67 100.00 1.06e-43 EMBL CAG47015 "G22P1 [Homo sapiens]" 77.32 609 98.67 100.00 1.97e-41 EMBL CAH93208 "hypothetical protein [Pongo abelii]" 77.32 609 98.67 100.00 2.01e-41 EMBL CAK54520 "XRCC6 [synthetic construct]" 77.32 227 98.67 100.00 1.06e-43 EMBL CAK54819 "XRCC6 [synthetic construct]" 77.32 227 98.67 100.00 1.06e-43 GB AAA36155 "Ku protein subunit [Homo sapiens]" 77.32 609 98.67 100.00 1.88e-41 GB AAA51733 "p70 autoantigen [Homo sapiens]" 77.32 609 98.67 100.00 1.88e-41 GB AAA61177 "thyroid autoantigen [Homo sapiens]" 77.32 609 98.67 100.00 1.88e-41 GB AAB22381 "Ku autoantigen p70 subunit [Homo sapiens]" 77.32 609 98.67 100.00 1.88e-41 GB AAH08343 "XRCC6 protein [Homo sapiens]" 77.32 609 98.67 100.00 1.88e-41 REF NP_001126888 "X-ray repair cross-complementing protein 6 [Pongo abelii]" 77.32 609 98.67 100.00 2.01e-41 REF NP_001267434 "X-ray repair cross-complementing protein 6 [Pan troglodytes]" 77.32 609 98.67 100.00 1.88e-41 REF NP_001271637 "uncharacterized protein LOC101866663 [Macaca fascicularis]" 77.32 609 97.33 100.00 4.88e-41 REF NP_001275905 "X-ray repair cross-complementing protein 6 isoform 1 [Homo sapiens]" 77.32 609 98.67 100.00 1.88e-41 REF NP_001275906 "X-ray repair cross-complementing protein 6 isoform 2 [Homo sapiens]" 77.32 568 98.67 100.00 2.42e-41 SP P12956 "RecName: Full=X-ray repair cross-complementing protein 6; AltName: Full=5'-deoxyribose-5-phosphate lyase Ku70; Short=5'-dRP lya" 77.32 609 98.67 100.00 1.88e-41 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Ku70_CTD human 9606 Eukaryota Metazoa Homo sapiens ku70 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 $Ku70_CTD 'recombinant technology' 'E. coli' Escherichia coli 'BL21 DE3' PET28 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Ku70_CTD . mM 0.8 1.5 [U-15N] 'phosphate buffer' 100 mM . . . NaN3 0.03 % . . . DTT 5 mM . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Ku70_CTD . mM 0.8 1.5 '[U-13C; U-15N]' 'phosphate buffer' 100 mM . . . NaN3 0.03 % . . . DTT 5 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_felix _Saveframe_category software _Name FELIX _Version 98 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varin _Model Unity-plus _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_C(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label . save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HCCH_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH_TOCSY _Sample_label . save_ save_15N-edited_5 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-edited _Sample_label . save_ save_TOCSY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _Sample_label . save_ save_DQFCOSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name DQFCOSY _Sample_label . save_ save_13C-edited_8 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-edited _Sample_label . save_ save_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label . save_ save_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH_TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-edited _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name DQFCOSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-edited _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.05 n/a temperature 293 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS H 2 'methyl protons' ppm 0.0 . indirect . . . 0.153506088 DSS N 15 'methyl protons' ppm 0.0 . 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_cs_Ku70_CTD _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Ku70 CTD' _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 . 11 SER N N 117.20 0.50 1 2 . 11 SER H H 8.57 0.02 1 3 . 11 SER CA C 58.73 0.50 1 4 . 11 SER HA H 4.43 0.02 1 5 . 11 SER CB C 63.90 0.50 1 6 . 11 SER HB2 H 3.79 0.02 1 7 . 11 SER HB3 H 3.79 0.02 1 8 . 12 SER N N 118.25 0.50 1 9 . 12 SER H H 8.52 0.02 1 10 . 12 SER CA C 58.70 0.50 1 11 . 12 SER HA H 4.41 0.02 1 12 . 12 SER CB C 64.00 0.50 1 13 . 12 SER HB2 H 3.83 0.02 1 14 . 12 SER HB3 H 3.83 0.02 1 15 . 13 GLY N N 110.08 0.50 1 16 . 13 GLY H H 8.51 0.02 1 17 . 13 GLY CA C 45.50 0.50 1 18 . 13 GLY HA2 H 3.93 0.02 1 19 . 13 GLY HA3 H 3.93 0.02 1 20 . 14 LEU N N 121.49 0.50 1 21 . 14 LEU H H 8.03 0.02 1 22 . 14 LEU CA C 55.25 0.50 1 23 . 14 LEU HA H 4.28 0.02 1 24 . 14 LEU CB C 42.47 0.50 1 25 . 14 LEU HB2 H 1.48 0.02 1 26 . 14 LEU HB3 H 1.48 0.02 1 27 . 14 LEU CG C 26.64 0.50 1 28 . 14 LEU HG H 1.61 0.02 1 29 . 14 LEU CD1 C 25.12 0.50 2 30 . 14 LEU HD1 H 0.85 0.02 2 31 . 14 LEU CD2 C 23.09 0.50 2 32 . 14 LEU HD2 H 0.78 0.02 2 33 . 15 VAL N N 122.88 0.50 1 34 . 15 VAL H H 8.08 0.02 1 35 . 15 VAL CA C 59.91 0.50 1 36 . 15 VAL HA H 4.32 0.02 1 37 . 15 VAL CB C 32.90 0.50 1 38 . 15 VAL HB H 1.98 0.02 1 39 . 15 VAL CG1 C 20.55 0.50 2 40 . 15 VAL HG1 H 0.87 0.02 2 41 . 16 PRO CA C 63.21 0.50 1 42 . 16 PRO HA H 4.35 0.02 1 43 . 16 PRO CB C 32.28 0.50 1 44 . 16 PRO HB2 H 2.23 0.02 2 45 . 16 PRO HB3 H 1.82 0.02 2 46 . 16 PRO CG C 27.11 0.50 1 47 . 16 PRO HG2 H 1.96 0.02 1 48 . 16 PRO HG3 H 1.96 0.02 1 49 . 16 PRO CD C 51.20 0.50 1 50 . 16 PRO HD2 H 3.81 0.02 2 51 . 16 PRO HD3 H 3.60 0.02 2 52 . 17 ARG N N 122.04 0.50 1 53 . 17 ARG H H 8.47 0.02 1 54 . 17 ARG CA C 56.50 0.50 1 55 . 17 ARG HA H 4.25 0.02 1 56 . 17 ARG CB C 31.00 0.50 1 57 . 17 ARG HB2 H 1.77 0.02 1 58 . 17 ARG HB3 H 1.77 0.02 1 59 . 17 ARG CG C 27.47 0.50 1 60 . 17 ARG HG2 H 1.57 0.02 1 61 . 17 ARG HG3 H 1.57 0.02 1 62 . 17 ARG CD C 43.36 0.50 1 63 . 17 ARG HD2 H 3.16 0.02 1 64 . 17 ARG HD3 H 3.16 0.02 1 65 . 18 GLY N N 110.38 0.50 1 66 . 18 GLY H H 8.47 0.02 1 67 . 18 GLY CA C 45.66 0.50 1 68 . 18 GLY HA2 H 3.95 0.02 1 69 . 18 GLY HA3 H 3.95 0.02 1 70 . 19 SER N N 116.00 0.50 1 71 . 19 SER H H 8.13 0.02 1 72 . 19 SER CA C 59.00 0.50 1 73 . 19 SER HA H 4.37 0.02 1 74 . 19 SER CB C 64.00 0.50 1 75 . 19 SER HB2 H 3.76 0.02 1 76 . 19 SER HB3 H 3.76 0.02 1 77 . 20 HIS N N 120.53 0.50 1 78 . 20 HIS H H 8.55 0.02 1 79 . 20 HIS CA C 56.10 0.50 1 80 . 20 HIS HA H 4.64 0.02 1 81 . 20 HIS CB C 29.60 0.50 1 82 . 20 HIS HB3 H 3.19 0.02 2 83 . 20 HIS HB2 H 3.12 0.02 2 84 . 21 MET N N 121.61 0.50 1 85 . 21 MET H H 8.28 0.02 1 86 . 21 MET CA C 55.63 0.50 1 87 . 21 MET HA H 4.38 0.02 1 88 . 21 MET CB C 32.10 0.50 1 89 . 21 MET HB2 H 1.94 0.02 1 90 . 21 MET HB3 H 1.94 0.02 1 91 . 21 MET CG C 32.90 0.50 1 92 . 21 MET HG2 H 2.00 0.02 1 93 . 21 MET HG3 H 2.00 0.02 1 94 . 22 ALA N N 125.65 0.50 1 95 . 22 ALA H H 8.32 0.02 1 96 . 22 ALA CA C 52.46 0.50 1 97 . 22 ALA HA H 4.29 0.02 1 98 . 22 ALA CB C 19.66 0.50 1 99 . 22 ALA HB H 1.27 0.02 1 100 . 23 SER N N 116.64 0.50 1 101 . 23 SER H H 8.30 0.02 1 102 . 23 SER CA C 56.46 0.50 1 103 . 23 SER HA H 4.70 0.02 1 104 . 23 SER CB C 63.43 0.50 1 105 . 23 SER HB2 H 3.79 0.02 1 106 . 23 SER HB3 H 3.79 0.02 1 107 . 24 PRO CA C 63.69 0.50 1 108 . 24 PRO HA H 4.37 0.02 1 109 . 24 PRO CB C 32.10 0.50 1 110 . 24 PRO HB2 H 1.85 0.02 2 111 . 24 PRO HB3 H 2.20 0.02 2 112 . 24 PRO CG C 27.35 0.50 1 113 . 24 PRO HG2 H 1.95 0.02 1 114 . 24 PRO HG3 H 1.95 0.02 1 115 . 24 PRO CD C 50.90 0.50 1 116 . 24 PRO HD2 H 3.70 0.02 2 117 . 24 PRO HD3 H 3.79 0.02 2 118 . 25 GLU N N 120.50 0.50 1 119 . 25 GLU H H 8.44 0.02 1 120 . 25 GLU CA C 57.00 0.50 1 121 . 25 GLU HA H 4.18 0.02 1 122 . 25 GLU CB C 30.35 0.50 1 123 . 25 GLU HB2 H 1.93 0.02 2 124 . 25 GLU HB3 H 2.04 0.02 2 125 . 25 GLU CG C 36.29 0.50 1 126 . 25 GLU HG2 H 2.23 0.02 1 127 . 25 GLU HG3 H 2.23 0.02 1 128 . 26 GLY N N 109.73 0.50 1 129 . 26 GLY H H 8.30 0.02 1 130 . 26 GLY CA C 45.40 0.50 1 131 . 26 GLY HA2 H 3.89 0.02 1 132 . 26 GLY HA3 H 3.89 0.02 1 133 . 27 LYS N N 121.02 0.50 1 134 . 27 LYS H H 8.08 0.02 1 135 . 27 LYS CA C 56.57 0.50 1 136 . 27 LYS HA H 4.28 0.02 1 137 . 27 LYS CB C 33.31 0.50 1 138 . 27 LYS HB2 H 1.73 0.02 1 139 . 27 LYS HB3 H 1.73 0.02 1 140 . 27 LYS CG C 24.74 0.50 1 141 . 27 LYS HG2 H 1.35 0.02 1 142 . 27 LYS HG3 H 1.35 0.02 1 143 . 27 LYS CD C 29.00 0.50 1 144 . 27 LYS HD2 H 1.65 0.02 1 145 . 27 LYS HD3 H 1.65 0.02 1 146 . 27 LYS CE C 42.16 0.50 1 147 . 27 LYS HE2 H 2.91 0.02 1 148 . 27 LYS HE3 H 2.91 0.02 1 149 . 28 VAL N N 121.93 0.50 1 150 . 28 VAL H H 8.18 0.02 1 151 . 28 VAL CA C 62.56 0.50 1 152 . 28 VAL HA H 4.11 0.02 1 153 . 28 VAL CB C 32.86 0.50 1 154 . 28 VAL HB H 1.99 0.02 1 155 . 28 VAL CG1 C 21.05 0.50 1 156 . 28 VAL HG1 H 0.88 0.02 1 157 . 28 VAL CG2 C 21.05 0.50 1 158 . 28 VAL HG2 H 0.88 0.02 1 159 . 29 THR N N 119.64 0.50 1 160 . 29 THR H H 8.27 0.02 1 161 . 29 THR CA C 62.31 0.50 1 162 . 29 THR HA H 4.25 0.02 1 163 . 29 THR CB C 70.31 0.50 1 164 . 29 THR HB H 4.08 0.02 1 165 . 29 THR CG2 C 21.45 0.50 1 166 . 29 THR HG2 H 1.12 0.02 1 167 . 30 LYS N N 124.73 0.50 1 168 . 30 LYS H H 8.32 0.02 1 169 . 30 LYS CA C 56.50 0.50 1 170 . 30 LYS HA H 4.25 0.02 1 171 . 30 LYS CB C 33.50 0.50 1 172 . 30 LYS HB2 H 1.72 0.02 1 173 . 30 LYS HB3 H 1.72 0.02 1 174 . 30 LYS CG C 24.84 0.50 1 175 . 30 LYS HG2 H 1.34 0.02 1 176 . 30 LYS HG3 H 1.34 0.02 1 177 . 30 LYS CD C 29.35 0.50 1 178 . 30 LYS HD2 H 1.68 0.02 1 179 . 30 LYS HD3 H 1.68 0.02 1 180 . 30 LYS CE C 42.40 0.50 1 181 . 30 LYS HE2 H 2.95 0.02 1 182 . 30 LYS HE3 H 2.95 0.02 1 183 . 31 ARG N N 123.34 0.50 1 184 . 31 ARG H H 8.40 0.02 1 185 . 31 ARG CA C 56.40 0.50 1 186 . 31 ARG HA H 4.20 0.02 1 187 . 31 ARG CB C 31.20 0.50 1 188 . 31 ARG HB2 H 1.68 0.02 1 189 . 31 ARG HB3 H 1.68 0.02 1 190 . 31 ARG CG C 27.14 0.50 1 191 . 31 ARG HG2 H 1.58 0.02 1 192 . 31 ARG HG3 H 1.58 0.02 1 193 . 31 ARG CD C 43.47 0.50 1 194 . 31 ARG HD2 H 3.13 0.02 1 195 . 31 ARG HD3 H 3.13 0.02 1 196 . 32 LYS N N 123.12 0.50 1 197 . 32 LYS H H 8.40 0.02 1 198 . 32 LYS CA C 56.10 0.50 1 199 . 32 LYS HA H 4.18 0.02 1 200 . 32 LYS CB C 33.31 0.50 1 201 . 32 LYS HB2 H 1.63 0.02 1 202 . 32 LYS HB3 H 1.63 0.02 1 203 . 32 LYS CG C 24.83 0.50 1 204 . 32 LYS HG2 H 1.33 0.02 1 205 . 32 LYS HG3 H 1.33 0.02 1 206 . 32 LYS CD C 29.35 0.50 1 207 . 32 LYS HD2 H 1.63 0.02 1 208 . 32 LYS HD3 H 1.63 0.02 1 209 . 32 LYS CE C 42.25 0.50 1 210 . 32 LYS HE2 H 2.94 0.02 1 211 . 32 LYS HE3 H 2.94 0.02 1 212 . 33 HIS N N 119.90 0.50 1 213 . 33 HIS H H 8.55 0.02 1 214 . 33 HIS CA C 55.86 0.50 1 215 . 33 HIS HA H 4.60 0.02 1 216 . 33 HIS CB C 29.70 0.50 1 217 . 33 HIS HB2 H 3.14 0.02 1 218 . 33 HIS HB3 H 3.14 0.02 1 219 . 34 ASP N N 121.95 0.50 1 220 . 34 ASP H H 8.37 0.02 1 221 . 34 ASP CA C 54.69 0.50 1 222 . 34 ASP HA H 4.52 0.02 1 223 . 34 ASP CB C 41.50 0.50 1 224 . 34 ASP HB2 H 2.58 0.02 1 225 . 34 ASP HB3 H 2.58 0.02 1 226 . 35 ASN N N 118.71 0.50 1 227 . 35 ASN H H 8.50 0.02 1 228 . 35 ASN CA C 53.68 0.50 1 229 . 35 ASN HA H 4.61 0.02 1 230 . 35 ASN CB C 39.59 0.50 1 231 . 35 ASN HB3 H 2.75 0.02 2 232 . 35 ASN HB2 H 2.72 0.02 2 233 . 35 ASN ND2 N 113.26 0.50 1 234 . 35 ASN HD21 H 7.58 0.02 1 235 . 35 ASN HD22 H 6.89 0.02 1 236 . 36 GLU N N 121.02 0.50 1 237 . 36 GLU H H 8.35 0.02 1 238 . 36 GLU CA C 57.18 0.50 1 239 . 36 GLU HA H 4.24 0.02 1 240 . 36 GLU CB C 30.48 0.50 1 241 . 36 GLU HB2 H 1.93 0.02 2 242 . 36 GLU HB3 H 2.00 0.02 2 243 . 36 GLU CG C 36.37 0.50 1 244 . 36 GLU HG2 H 2.23 0.02 1 245 . 36 GLU HG3 H 2.23 0.02 1 246 . 37 GLY N N 109.73 0.50 1 247 . 37 GLY H H 8.42 0.02 1 248 . 37 GLY CA C 45.44 0.50 1 249 . 37 GLY HA2 H 3.93 0.02 1 250 . 37 GLY HA3 H 3.93 0.02 1 251 . 38 SER N N 115.70 0.50 1 252 . 38 SER H H 8.19 0.02 1 253 . 38 SER CA C 58.84 0.50 1 254 . 38 SER HA H 4.35 0.02 1 255 . 38 SER CB C 64.07 0.50 1 256 . 38 SER HB2 H 3.74 0.02 1 257 . 38 SER HB3 H 3.74 0.02 1 258 . 39 GLY N N 110.61 0.50 1 259 . 39 GLY H H 8.38 0.02 1 260 . 39 GLY CA C 45.72 0.50 1 261 . 39 GLY HA2 H 3.89 0.02 1 262 . 39 GLY HA3 H 3.89 0.02 1 263 . 40 SER N N 115.70 0.50 1 264 . 40 SER H H 8.13 0.02 1 265 . 40 SER CA C 57.79 0.50 1 266 . 40 SER HA H 4.35 0.02 1 267 . 40 SER CB C 64.86 0.50 1 268 . 40 SER HB2 H 3.79 0.02 1 269 . 40 SER HB3 H 3.79 0.02 1 270 . 41 LYS N N 123.11 0.50 1 271 . 41 LYS H H 8.29 0.02 1 272 . 41 LYS CA C 56.30 0.50 1 273 . 41 LYS HA H 4.29 0.02 1 274 . 41 LYS CB C 32.97 0.50 1 275 . 41 LYS HB2 H 1.75 0.02 1 276 . 41 LYS HB3 H 1.75 0.02 1 277 . 41 LYS CG C 24.04 0.50 1 278 . 41 LYS HG2 H 1.33 0.02 1 279 . 41 LYS HG3 H 1.33 0.02 1 280 . 41 LYS CD C 29.27 0.50 1 281 . 41 LYS HD2 H 1.63 0.02 1 282 . 41 LYS HD3 H 1.63 0.02 1 283 . 41 LYS CE C 42.23 0.50 1 284 . 41 LYS HE2 H 2.91 0.02 1 285 . 41 LYS HE3 H 2.91 0.02 1 286 . 42 ARG N N 123.57 0.50 1 287 . 42 ARG H H 8.24 0.02 1 288 . 42 ARG CA C 54.10 0.50 1 289 . 42 ARG HA H 4.53 0.02 1 290 . 42 ARG CB C 30.33 0.50 1 291 . 42 ARG HB3 H 1.78 0.02 2 292 . 42 ARG HB2 H 1.67 0.02 2 293 . 42 ARG CG C 26.39 0.50 1 294 . 42 ARG HG2 H 1.62 0.02 1 295 . 42 ARG HG3 H 1.62 0.02 1 296 . 42 ARG CD C 43.15 0.50 1 297 . 42 ARG HD2 H 3.13 0.02 1 298 . 42 ARG HD3 H 3.13 0.02 1 299 . 43 PRO CA C 63.39 0.50 1 300 . 43 PRO HA H 4.33 0.02 1 301 . 43 PRO CB C 32.80 0.50 1 302 . 43 PRO HB2 H 1.81 0.02 2 303 . 43 PRO HB3 H 2.22 0.02 2 304 . 43 PRO CG C 27.43 0.50 1 305 . 43 PRO HG2 H 1.96 0.02 1 306 . 43 PRO HG3 H 1.96 0.02 1 307 . 43 PRO CD C 50.71 0.50 1 308 . 43 PRO HD2 H 3.55 0.02 2 309 . 43 PRO HD3 H 3.72 0.02 2 310 . 44 LYS N N 122.18 0.50 1 311 . 44 LYS H H 8.36 0.02 1 312 . 44 LYS CA C 56.48 0.50 1 313 . 44 LYS HA H 4.18 0.02 1 314 . 44 LYS CB C 33.37 0.50 1 315 . 44 LYS HB2 H 1.67 0.02 1 316 . 44 LYS HB3 H 1.67 0.02 1 317 . 44 LYS CG C 24.29 0.50 1 318 . 44 LYS HG2 H 1.34 0.02 1 319 . 44 LYS HG3 H 1.34 0.02 1 320 . 44 LYS CD C 29.27 0.50 1 321 . 44 LYS HD2 H 1.60 0.02 1 322 . 44 LYS HD3 H 1.60 0.02 1 323 . 44 LYS CE C 42.23 0.50 1 324 . 44 LYS HE2 H 2.90 0.02 1 325 . 44 LYS HE3 H 2.90 0.02 1 326 . 45 VAL N N 122.04 0.50 1 327 . 45 VAL H H 8.11 0.02 1 328 . 45 VAL CA C 62.80 0.50 1 329 . 45 VAL HA H 3.93 0.02 1 330 . 45 VAL CB C 32.99 0.50 1 331 . 45 VAL HB H 1.88 0.02 1 332 . 45 VAL CG1 C 20.29 0.50 2 333 . 45 VAL HG1 H 0.81 0.02 2 334 . 45 VAL CG2 C 21.11 0.50 2 335 . 45 VAL HG2 H 0.73 0.02 2 336 . 46 GLU N N 123.80 0.50 1 337 . 46 GLU H H 8.53 0.02 1 338 . 46 GLU CA C 57.10 0.50 1 339 . 46 GLU HA H 4.11 0.02 1 340 . 46 GLU CB C 30.99 0.50 1 341 . 46 GLU HB2 H 1.67 0.02 1 342 . 46 GLU HB3 H 1.67 0.02 1 343 . 46 GLU CG C 36.09 0.50 1 344 . 46 GLU HG3 H 1.90 0.02 2 345 . 46 GLU HG2 H 1.96 0.02 2 346 . 47 TYR N N 117.79 0.50 1 347 . 47 TYR H H 8.01 0.02 1 348 . 47 TYR CA C 56.33 0.50 1 349 . 47 TYR HA H 4.78 0.02 1 350 . 47 TYR CB C 39.13 0.50 1 351 . 47 TYR HB2 H 2.93 0.02 1 352 . 47 TYR HB3 H 3.09 0.02 1 353 . 47 TYR HD1 H 7.01 0.02 1 354 . 47 TYR CD1 C 132.38 0.50 1 355 . 47 TYR HD2 H 7.01 0.02 1 356 . 47 TYR CD2 C 132.38 0.50 1 357 . 47 TYR HE1 H 6.59 0.02 1 358 . 47 TYR CE1 C 118.15 0.50 1 359 . 47 TYR HE2 H 6.59 0.02 1 360 . 47 TYR CE2 C 118.15 0.50 1 361 . 48 SER N N 118.94 0.50 1 362 . 48 SER H H 8.61 0.02 1 363 . 48 SER CA C 58.10 0.50 1 364 . 48 SER HA H 4.45 0.02 1 365 . 48 SER CB C 65.15 0.50 1 366 . 48 SER HB2 H 4.03 0.02 2 367 . 48 SER HB3 H 4.27 0.02 2 368 . 49 GLU N N 123.57 0.50 1 369 . 49 GLU H H 9.10 0.02 1 370 . 49 GLU CA C 60.67 0.50 1 371 . 49 GLU HA H 3.67 0.02 1 372 . 49 GLU CB C 29.85 0.50 1 373 . 49 GLU HB2 H 2.02 0.02 1 374 . 49 GLU HB3 H 2.18 0.02 1 375 . 49 GLU CG C 37.15 0.50 1 376 . 49 GLU HG3 H 2.27 0.02 2 377 . 49 GLU HG2 H 2.51 0.02 2 378 . 50 GLU N N 116.86 0.50 1 379 . 50 GLU H H 8.57 0.02 1 380 . 50 GLU CA C 59.97 0.50 1 381 . 50 GLU HA H 3.87 0.02 1 382 . 50 GLU CB C 29.27 0.50 1 383 . 50 GLU HB2 H 1.89 0.02 1 384 . 50 GLU HB3 H 1.89 0.02 1 385 . 50 GLU CG C 36.34 0.50 1 386 . 50 GLU HG2 H 2.36 0.02 1 387 . 50 GLU HG3 H 2.36 0.02 1 388 . 51 GLU N N 120.56 0.50 1 389 . 51 GLU H H 7.76 0.02 1 390 . 51 GLU CA C 59.49 0.50 1 391 . 51 GLU HA H 3.95 0.02 1 392 . 51 GLU CB C 30.25 0.50 1 393 . 51 GLU HB2 H 2.11 0.02 1 394 . 51 GLU HB3 H 2.11 0.02 1 395 . 51 GLU CG C 36.85 0.50 1 396 . 51 GLU HG2 H 2.30 0.02 1 397 . 51 GLU HG3 H 2.30 0.02 1 398 . 52 LEU N N 120.31 0.50 1 399 . 52 LEU H H 8.26 0.02 1 400 . 52 LEU CA C 58.64 0.50 1 401 . 52 LEU HA H 3.90 0.02 1 402 . 52 LEU CB C 41.08 0.50 1 403 . 52 LEU HB3 H 0.80 0.02 1 404 . 52 LEU HB2 H 1.42 0.02 1 405 . 52 LEU CG C 27.17 0.50 1 406 . 52 LEU HG H 1.76 0.02 1 407 . 52 LEU CD1 C 27.17 0.50 2 408 . 52 LEU HD1 H 0.80 0.02 2 409 . 52 LEU CD2 C 23.34 0.50 2 410 . 52 LEU HD2 H 0.75 0.02 2 411 . 53 LYS N N 117.79 0.50 1 412 . 53 LYS H H 8.33 0.02 1 413 . 53 LYS CA C 60.67 0.50 1 414 . 53 LYS HA H 3.62 0.02 1 415 . 53 LYS CB C 32.80 0.50 1 416 . 53 LYS HB2 H 1.72 0.02 1 417 . 53 LYS HB3 H 1.72 0.02 1 418 . 53 LYS CG C 26.40 0.50 1 419 . 53 LYS HG2 H 1.32 0.02 2 420 . 53 LYS HG3 H 1.16 0.02 2 421 . 53 LYS CD C 29.17 0.50 1 422 . 53 LYS HD2 H 1.60 0.02 1 423 . 53 LYS HD3 H 1.60 0.02 1 424 . 53 LYS CE C 41.89 0.50 1 425 . 53 LYS HE2 H 2.94 0.02 1 426 . 53 LYS HE3 H 2.94 0.02 1 427 . 54 THR N N 118.05 0.50 1 428 . 54 THR H H 7.94 0.02 1 429 . 54 THR CA C 67.17 0.50 1 430 . 54 THR HA H 3.86 0.02 1 431 . 54 THR CB C 68.20 0.50 1 432 . 54 THR HB H 4.11 0.02 1 433 . 54 THR CG2 C 21.59 0.50 1 434 . 54 THR HG2 H 0.99 0.02 1 435 . 55 HIS N N 120.33 0.50 1 436 . 55 HIS H H 7.89 0.02 1 437 . 55 HIS CA C 60.00 0.50 1 438 . 55 HIS HA H 4.32 0.02 1 439 . 55 HIS CB C 30.55 0.50 1 440 . 55 HIS HB2 H 2.95 0.02 1 441 . 55 HIS HB3 H 2.41 0.02 1 442 . 55 HIS HD2 H 6.78 0.02 1 443 . 55 HIS HE1 H 7.79 0.02 1 444 . 56 ILE N N 120.56 0.50 1 445 . 56 ILE H H 8.26 0.02 1 446 . 56 ILE CA C 65.23 0.50 1 447 . 56 ILE HA H 3.60 0.02 1 448 . 56 ILE CB C 38.05 0.50 1 449 . 56 ILE HB H 1.76 0.02 1 450 . 56 ILE CG1 C 31.32 0.50 1 451 . 56 ILE HG12 H 1.66 0.02 2 452 . 56 ILE HG13 H 0.92 0.02 2 453 . 56 ILE CG2 C 17.25 0.50 1 454 . 56 ILE HG2 H 0.90 0.02 1 455 . 56 ILE CD1 C 14.71 0.50 1 456 . 56 ILE HD1 H 0.74 0.02 1 457 . 57 SER N N 116.86 0.50 1 458 . 57 SER H H 8.26 0.02 1 459 . 57 SER CA C 61.70 0.50 1 460 . 57 SER HA H 4.18 0.02 1 461 . 57 SER CB C 63.20 0.50 1 462 . 57 SER HB2 H 3.97 0.02 1 463 . 57 SER HB3 H 3.97 0.02 1 464 . 58 LYS N N 117.55 0.50 1 465 . 58 LYS H H 8.19 0.02 1 466 . 58 LYS CA C 56.70 0.50 1 467 . 58 LYS HA H 4.28 0.02 1 468 . 58 LYS CB C 33.37 0.50 1 469 . 58 LYS HB2 H 1.88 0.02 1 470 . 58 LYS HB3 H 1.88 0.02 1 471 . 58 LYS CG C 25.40 0.50 1 472 . 58 LYS HG2 H 1.36 0.02 1 473 . 58 LYS HG3 H 1.36 0.02 1 474 . 58 LYS CD C 28.84 0.50 1 475 . 58 LYS HD2 H 1.52 0.02 1 476 . 58 LYS HD3 H 1.52 0.02 1 477 . 58 LYS CE C 42.17 0.50 1 478 . 58 LYS HE2 H 2.83 0.02 1 479 . 58 LYS HE3 H 2.83 0.02 1 480 . 59 GLY N N 108.30 0.50 1 481 . 59 GLY H H 7.80 0.02 1 482 . 59 GLY CA C 46.70 0.50 1 483 . 59 GLY HA2 H 4.07 0.02 1 484 . 59 GLY HA3 H 4.07 0.02 1 485 . 60 THR N N 108.97 0.50 1 486 . 60 THR H H 8.59 0.02 1 487 . 60 THR CA C 62.07 0.50 1 488 . 60 THR HA H 4.39 0.02 1 489 . 60 THR CB C 68.10 0.50 1 490 . 60 THR HB H 4.67 0.02 1 491 . 60 THR CG2 C 22.00 0.50 1 492 . 60 THR HG2 H 1.02 0.02 1 493 . 61 LEU N N 126.35 0.50 1 494 . 61 LEU H H 7.71 0.02 1 495 . 61 LEU CA C 56.90 0.50 1 496 . 61 LEU HA H 3.44 0.02 1 497 . 61 LEU CB C 41.58 0.50 1 498 . 61 LEU HB2 H 0.80 0.02 1 499 . 61 LEU HB3 H 1.55 0.02 1 500 . 61 LEU CG C 25.90 0.50 1 501 . 61 LEU HG H 1.24 0.02 1 502 . 61 LEU CD1 C 25.62 0.50 2 503 . 61 LEU HD1 H 0.55 0.02 2 504 . 61 LEU CD2 C 22.83 0.50 2 505 . 61 LEU HD2 H 0.00 0.02 2 506 . 62 GLY N N 102.10 0.50 1 507 . 62 GLY H H 8.12 0.02 1 508 . 62 GLY CA C 46.27 0.50 1 509 . 62 GLY HA2 H 3.72 0.02 1 510 . 62 GLY HA3 H 3.72 0.02 1 511 . 63 LYS N N 118.02 0.50 1 512 . 63 LYS H H 7.41 0.02 1 513 . 63 LYS CA C 56.45 0.50 1 514 . 63 LYS HA H 4.23 0.02 1 515 . 63 LYS CB C 32.60 0.50 1 516 . 63 LYS HB2 H 1.90 0.02 1 517 . 63 LYS HB3 H 1.90 0.02 1 518 . 63 LYS CG C 24.99 0.50 1 519 . 63 LYS HG2 H 1.45 0.02 1 520 . 63 LYS HG3 H 1.45 0.02 1 521 . 63 LYS CD C 29.19 0.50 1 522 . 63 LYS HD2 H 1.63 0.02 1 523 . 63 LYS HD3 H 1.63 0.02 1 524 . 63 LYS CE C 42.27 0.50 1 525 . 63 LYS HE2 H 2.92 0.02 1 526 . 63 LYS HE3 H 2.92 0.02 1 527 . 64 PHE N N 122.64 0.50 1 528 . 64 PHE H H 8.03 0.02 1 529 . 64 PHE CA C 57.70 0.50 1 530 . 64 PHE HA H 4.41 0.02 1 531 . 64 PHE CB C 38.96 0.50 1 532 . 64 PHE HB3 H 3.01 0.02 1 533 . 64 PHE HB2 H 3.37 0.02 1 534 . 64 PHE HD1 H 6.87 0.02 1 535 . 64 PHE CD1 C 130.20 0.50 1 536 . 64 PHE HD2 H 6.87 0.02 1 537 . 64 PHE CD2 C 130.20 0.50 1 538 . 64 PHE HE1 H 6.40 0.02 1 539 . 64 PHE HE2 H 6.40 0.02 1 540 . 64 PHE HZ H 6.60 0.02 1 541 . 65 THR N N 110.61 0.50 1 542 . 65 THR H H 7.65 0.02 1 543 . 65 THR CA C 60.32 0.50 1 544 . 65 THR HA H 4.46 0.02 1 545 . 65 THR CB C 70.79 0.50 1 546 . 65 THR HB H 4.56 0.02 1 547 . 65 THR CG2 C 22.16 0.50 1 548 . 65 THR HG2 H 1.33 0.02 1 549 . 66 VAL N N 119.88 0.50 1 550 . 66 VAL H H 9.12 0.02 1 551 . 66 VAL CA C 69.24 0.50 1 552 . 66 VAL HA H 3.77 0.02 1 553 . 66 VAL CB C 29.44 0.50 1 554 . 66 VAL HB H 2.32 0.02 1 555 . 66 VAL CG1 C 24.35 0.50 2 556 . 66 VAL HG1 H 1.05 0.02 2 557 . 66 VAL CG2 C 21.05 0.50 2 558 . 66 VAL HG2 H 0.89 0.02 2 559 . 67 PRO CA C 66.80 0.50 1 560 . 67 PRO HA H 4.12 0.02 1 561 . 67 PRO CB C 31.32 0.50 1 562 . 67 PRO HB3 H 2.32 0.02 2 563 . 67 PRO HB2 H 1.70 0.02 2 564 . 67 PRO CG C 28.17 0.50 1 565 . 67 PRO HG2 H 2.09 0.02 2 566 . 67 PRO HG3 H 1.90 0.02 2 567 . 67 PRO CD C 49.13 0.50 1 568 . 67 PRO HD2 H 3.74 0.02 1 569 . 67 PRO HD3 H 3.74 0.02 1 570 . 68 MET N N 116.43 0.50 1 571 . 68 MET H H 7.16 0.02 1 572 . 68 MET CA C 58.73 0.50 1 573 . 68 MET HA H 4.09 0.02 1 574 . 68 MET CB C 34.70 0.50 1 575 . 68 MET HB2 H 2.11 0.02 1 576 . 68 MET HB3 H 2.11 0.02 1 577 . 68 MET CG C 31.90 0.50 1 578 . 68 MET HG2 H 2.47 0.02 1 579 . 68 MET HG3 H 2.47 0.02 1 580 . 68 MET CE C 15.50 0.50 1 581 . 68 MET HE H 1.41 0.02 1 582 . 69 LEU N N 119.64 0.50 1 583 . 69 LEU H H 8.36 0.02 1 584 . 69 LEU CA C 58.15 0.50 1 585 . 69 LEU HA H 3.92 0.02 1 586 . 69 LEU CB C 43.63 0.50 1 587 . 69 LEU HB3 H 2.04 0.02 1 588 . 69 LEU HB2 H 1.28 0.02 1 589 . 69 LEU CG C 26.60 0.50 1 590 . 69 LEU HG H 1.93 0.02 1 591 . 69 LEU CD1 C 23.43 0.50 2 592 . 69 LEU HD1 H 0.61 0.02 2 593 . 69 LEU CD2 C 26.89 0.50 2 594 . 69 LEU HD2 H 0.77 0.02 2 595 . 70 LYS N N 119.64 0.50 1 596 . 70 LYS H H 8.99 0.02 1 597 . 70 LYS CA C 60.30 0.50 1 598 . 70 LYS HA H 3.82 0.02 1 599 . 70 LYS CB C 32.68 0.50 1 600 . 70 LYS HB2 H 1.80 0.02 1 601 . 70 LYS HB3 H 1.80 0.02 1 602 . 70 LYS CG C 26.33 0.50 1 603 . 70 LYS HG2 H 1.36 0.02 1 604 . 70 LYS HG3 H 1.36 0.02 1 605 . 70 LYS CD C 29.90 0.50 1 606 . 70 LYS HD2 H 1.63 0.02 1 607 . 70 LYS HD3 H 1.63 0.02 1 608 . 70 LYS CE C 41.80 0.50 1 609 . 70 LYS HE2 H 2.86 0.02 1 610 . 70 LYS HE3 H 2.86 0.02 1 611 . 71 GLU N N 120.33 0.50 1 612 . 71 GLU H H 7.80 0.02 1 613 . 71 GLU CA C 58.85 0.50 1 614 . 71 GLU HA H 4.03 0.02 1 615 . 71 GLU CB C 29.10 0.50 1 616 . 71 GLU HB2 H 2.09 0.02 1 617 . 71 GLU HB3 H 2.09 0.02 1 618 . 71 GLU CG C 36.19 0.50 1 619 . 71 GLU HG2 H 2.34 0.02 1 620 . 71 GLU HG3 H 2.34 0.02 1 621 . 72 ALA N N 123.10 0.50 1 622 . 72 ALA H H 8.18 0.02 1 623 . 72 ALA CA C 55.60 0.50 1 624 . 72 ALA HA H 3.98 0.02 1 625 . 72 ALA CB C 18.00 0.50 1 626 . 72 ALA HB H 1.37 0.02 1 627 . 73 CYS N N 113.85 0.50 1 628 . 73 CYS H H 8.30 0.02 1 629 . 73 CYS CA C 65.60 0.50 1 630 . 73 CYS HA H 3.98 0.02 1 631 . 73 CYS CB C 26.20 0.50 1 632 . 73 CYS HB2 H 2.96 0.02 1 633 . 73 CYS HB3 H 2.69 0.02 1 634 . 74 ARG N N 120.33 0.50 1 635 . 74 ARG H H 8.12 0.02 1 636 . 74 ARG CA C 59.32 0.50 1 637 . 74 ARG HA H 4.03 0.02 1 638 . 74 ARG CB C 29.43 0.50 1 639 . 74 ARG HB2 H 1.85 0.02 1 640 . 74 ARG HB3 H 1.85 0.02 1 641 . 74 ARG CG C 24.70 0.50 1 642 . 74 ARG HG2 H 1.42 0.02 1 643 . 74 ARG HG3 H 1.42 0.02 1 644 . 74 ARG CD C 42.40 0.50 1 645 . 74 ARG HD2 H 3.13 0.02 1 646 . 74 ARG HD3 H 3.13 0.02 1 647 . 75 ALA N N 122.41 0.50 1 648 . 75 ALA H H 8.12 0.02 1 649 . 75 ALA CA C 54.87 0.50 1 650 . 75 ALA HA H 3.87 0.02 1 651 . 75 ALA CB C 17.98 0.50 1 652 . 75 ALA HB H 1.31 0.02 1 653 . 76 TYR N N 113.16 0.50 1 654 . 76 TYR H H 7.15 0.02 1 655 . 76 TYR CA C 58.50 0.50 1 656 . 76 TYR HA H 4.37 0.02 1 657 . 76 TYR CB C 38.70 0.50 1 658 . 76 TYR HB3 H 2.87 0.02 1 659 . 76 TYR HB2 H 2.19 0.02 1 660 . 76 TYR HD1 H 7.37 0.02 1 661 . 76 TYR CD1 C 133.39 0.50 1 662 . 76 TYR HD2 H 7.37 0.02 1 663 . 76 TYR CD2 C 133.39 0.50 1 664 . 76 TYR HE1 H 6.97 0.02 1 665 . 76 TYR CE1 C 117.65 0.50 1 666 . 76 TYR HE2 H 6.97 0.02 1 667 . 76 TYR CE2 C 117.65 0.50 1 668 . 77 GLY N N 109.46 0.50 1 669 . 77 GLY H H 7.68 0.02 1 670 . 77 GLY CA C 46.80 0.50 1 671 . 77 GLY HA2 H 3.80 0.02 1 672 . 77 GLY HA3 H 3.80 0.02 1 673 . 78 LEU N N 118.48 0.50 1 674 . 78 LEU H H 8.07 0.02 1 675 . 78 LEU CA C 54.01 0.50 1 676 . 78 LEU HA H 4.25 0.02 1 677 . 78 LEU CB C 41.78 0.50 1 678 . 78 LEU HB3 H 1.44 0.02 2 679 . 78 LEU HB2 H 1.22 0.02 2 680 . 78 LEU CG C 26.13 0.50 1 681 . 78 LEU HG H 1.38 0.02 1 682 . 78 LEU CD1 C 21.70 0.50 2 683 . 78 LEU HD1 H 0.33 0.02 2 684 . 78 LEU CD2 C 25.60 0.50 2 685 . 78 LEU HD2 H 0.62 0.02 2 686 . 79 LYS N N 124.26 0.50 1 687 . 79 LYS H H 8.36 0.02 1 688 . 79 LYS CA C 56.40 0.50 1 689 . 79 LYS HA H 4.23 0.02 1 690 . 79 LYS CB C 32.80 0.50 1 691 . 79 LYS HB2 H 1.66 0.02 1 692 . 79 LYS HB3 H 1.66 0.02 1 693 . 79 LYS CG C 24.73 0.50 1 694 . 79 LYS HG2 H 1.40 0.02 1 695 . 79 LYS HG3 H 1.40 0.02 1 696 . 79 LYS CD C 29.01 0.50 1 697 . 79 LYS HD2 H 1.62 0.02 1 698 . 79 LYS HD3 H 1.62 0.02 1 699 . 79 LYS CE C 42.27 0.50 1 700 . 79 LYS HE2 H 2.91 0.02 1 701 . 79 LYS HE3 H 2.91 0.02 1 702 . 80 SER N N 117.09 0.50 1 703 . 80 SER H H 7.96 0.02 1 704 . 80 SER CA C 57.62 0.50 1 705 . 80 SER HA H 4.46 0.02 1 706 . 80 SER CB C 65.90 0.50 1 707 . 80 SER HB3 H 3.66 0.02 2 708 . 80 SER HB2 H 3.45 0.02 2 709 . 81 GLY N N 109.80 0.50 1 710 . 81 GLY H H 8.28 0.02 1 711 . 81 GLY CA C 45.31 0.50 1 712 . 81 GLY HA2 H 4.14 0.02 2 713 . 81 GLY HA3 H 3.79 0.02 2 714 . 82 LEU N N 116.86 0.50 1 715 . 82 LEU H H 7.84 0.02 1 716 . 82 LEU CA C 55.04 0.50 1 717 . 82 LEU HA H 4.30 0.02 1 718 . 82 LEU CB C 43.40 0.50 1 719 . 82 LEU HB2 H 1.53 0.02 2 720 . 82 LEU HB3 H 1.58 0.02 2 721 . 82 LEU CG C 27.32 0.50 1 722 . 82 LEU HG H 1.57 0.02 1 723 . 82 LEU CD1 C 25.44 0.50 2 724 . 82 LEU HD1 H 0.82 0.02 2 725 . 82 LEU CD2 C 23.09 0.50 2 726 . 82 LEU HD2 H 0.77 0.02 2 727 . 83 LYS N N 118.25 0.50 1 728 . 83 LYS H H 8.10 0.02 1 729 . 83 LYS CA C 56.40 0.50 1 730 . 83 LYS HA H 4.27 0.02 1 731 . 83 LYS CB C 33.20 0.50 1 732 . 83 LYS HB3 H 1.94 0.02 2 733 . 83 LYS HB2 H 1.62 0.02 2 734 . 83 LYS CG C 25.73 0.50 1 735 . 83 LYS HG2 H 1.43 0.02 1 736 . 83 LYS HG3 H 1.43 0.02 1 737 . 83 LYS CD C 29.26 0.50 1 738 . 83 LYS HD2 H 1.63 0.02 1 739 . 83 LYS HD3 H 1.63 0.02 1 740 . 83 LYS CE C 42.17 0.50 1 741 . 83 LYS HE2 H 2.97 0.02 1 742 . 83 LYS HE3 H 2.97 0.02 1 743 . 84 LYS N N 123.77 0.50 1 744 . 84 LYS H H 9.07 0.02 1 745 . 84 LYS CA C 61.40 0.50 1 746 . 84 LYS HA H 3.63 0.02 1 747 . 84 LYS CB C 33.10 0.50 1 748 . 84 LYS HB2 H 1.79 0.02 1 749 . 84 LYS HB3 H 1.79 0.02 1 750 . 84 LYS CG C 25.90 0.50 1 751 . 84 LYS HG2 H 1.25 0.02 1 752 . 84 LYS HG3 H 1.25 0.02 1 753 . 84 LYS CD C 29.78 0.50 1 754 . 84 LYS HD2 H 2.02 0.02 1 755 . 84 LYS HD3 H 2.02 0.02 1 756 . 84 LYS CE C 42.84 0.50 1 757 . 84 LYS HE2 H 2.85 0.02 1 758 . 84 LYS HE3 H 2.85 0.02 1 759 . 85 GLN N N 114.32 0.50 1 760 . 85 GLN H H 8.92 0.02 1 761 . 85 GLN CA C 58.34 0.50 1 762 . 85 GLN HA H 3.88 0.02 1 763 . 85 GLN CB C 28.50 0.50 1 764 . 85 GLN HB2 H 1.88 0.02 1 765 . 85 GLN HB3 H 2.07 0.02 1 766 . 85 GLN CG C 33.34 0.50 1 767 . 85 GLN HG2 H 2.37 0.02 1 768 . 85 GLN HG3 H 2.37 0.02 1 769 . 85 GLN NE2 N 112.76 0.50 1 770 . 85 GLN HE21 H 7.74 0.02 2 771 . 85 GLN HE22 H 6.80 0.02 2 772 . 86 GLU N N 117.50 0.50 1 773 . 86 GLU H H 6.91 0.02 1 774 . 86 GLU CA C 58.81 0.50 1 775 . 86 GLU HA H 3.98 0.02 1 776 . 86 GLU CB C 29.61 0.50 1 777 . 86 GLU HB2 H 1.88 0.02 1 778 . 86 GLU HB3 H 1.88 0.02 1 779 . 86 GLU CG C 37.40 0.50 1 780 . 86 GLU HG2 H 2.22 0.02 1 781 . 86 GLU HG3 H 2.22 0.02 1 782 . 87 LEU N N 123.34 0.50 1 783 . 87 LEU H H 7.80 0.02 1 784 . 87 LEU CA C 58.00 0.50 1 785 . 87 LEU HA H 4.05 0.02 1 786 . 87 LEU CB C 43.82 0.50 1 787 . 87 LEU HB2 H 1.89 0.02 1 788 . 87 LEU HB3 H 1.22 0.02 1 789 . 87 LEU CG C 26.90 0.50 1 790 . 87 LEU HG H 1.74 0.02 1 791 . 87 LEU CD1 C 25.35 0.50 2 792 . 87 LEU HD1 H 0.86 0.02 2 793 . 87 LEU CD2 C 28.01 0.50 2 794 . 87 LEU HD2 H 0.77 0.02 2 795 . 88 LEU N N 117.32 0.50 1 796 . 88 LEU H H 8.19 0.02 1 797 . 88 LEU CA C 58.27 0.50 1 798 . 88 LEU HA H 3.76 0.02 1 799 . 88 LEU CB C 42.34 0.50 1 800 . 88 LEU HB3 H 1.68 0.02 2 801 . 88 LEU HB2 H 1.42 0.02 2 802 . 88 LEU CG C 26.05 0.50 1 803 . 88 LEU HG H 1.60 0.02 1 804 . 88 LEU CD1 C 25.62 0.50 2 805 . 88 LEU HD1 H 0.71 0.02 2 806 . 88 LEU CD2 C 24.53 0.50 2 807 . 88 LEU HD2 H 0.61 0.02 2 808 . 89 GLU N N 121.26 0.50 1 809 . 89 GLU H H 7.96 0.02 1 810 . 89 GLU CA C 59.65 0.50 1 811 . 89 GLU HA H 3.95 0.02 1 812 . 89 GLU CB C 29.60 0.50 1 813 . 89 GLU HB2 H 1.99 0.02 1 814 . 89 GLU HB3 H 1.99 0.02 1 815 . 89 GLU CG C 36.61 0.50 1 816 . 89 GLU HG2 H 2.35 0.02 2 817 . 89 GLU HG3 H 2.18 0.02 2 818 . 90 ALA N N 121.72 0.50 1 819 . 90 ALA H H 7.95 0.02 1 820 . 90 ALA CA C 55.13 0.50 1 821 . 90 ALA HA H 4.04 0.02 1 822 . 90 ALA CB C 18.30 0.50 1 823 . 90 ALA HB H 1.47 0.02 1 824 . 91 LEU N N 118.49 0.50 1 825 . 91 LEU H H 7.80 0.02 1 826 . 91 LEU CA C 58.30 0.50 1 827 . 91 LEU HA H 3.81 0.02 1 828 . 91 LEU CB C 43.20 0.50 1 829 . 91 LEU HB2 H 1.78 0.02 1 830 . 91 LEU HB3 H 1.26 0.02 1 831 . 91 LEU CG C 27.41 0.50 1 832 . 91 LEU HG H 1.81 0.02 1 833 . 91 LEU CD1 C 27.00 0.50 2 834 . 91 LEU HD1 H 0.84 0.02 2 835 . 91 LEU CD2 C 24.61 0.50 2 836 . 91 LEU HD2 H 0.79 0.02 2 837 . 92 THR N N 114.55 0.50 1 838 . 92 THR H H 8.13 0.02 1 839 . 92 THR CA C 67.37 0.50 1 840 . 92 THR HA H 3.78 0.02 1 841 . 92 THR CB C 69.08 0.50 1 842 . 92 THR HB H 4.14 0.02 1 843 . 92 THR CG2 C 20.05 0.50 1 844 . 92 THR HG2 H 1.15 0.02 1 845 . 93 LYS N N 119.64 0.50 1 846 . 93 LYS H H 8.25 0.02 1 847 . 93 LYS CA C 60.40 0.50 1 848 . 93 LYS HA H 3.99 0.02 1 849 . 93 LYS CB C 32.28 0.50 1 850 . 93 LYS HB2 H 1.81 0.02 1 851 . 93 LYS CG C 25.61 0.50 1 852 . 93 LYS HG2 H 1.52 0.02 2 853 . 93 LYS HG3 H 1.39 0.02 2 854 . 93 LYS CD C 28.97 0.50 1 855 . 93 LYS HD2 H 1.60 0.02 1 856 . 93 LYS HD3 H 1.60 0.02 1 857 . 93 LYS CE C 42.32 0.50 1 858 . 93 LYS HE2 H 2.91 0.02 1 859 . 93 LYS HE3 H 2.91 0.02 1 860 . 94 HIS N N 116.00 0.50 1 861 . 94 HIS H H 7.47 0.02 1 862 . 94 HIS CA C 59.00 0.50 1 863 . 94 HIS HA H 4.12 0.02 1 864 . 94 HIS CB C 29.37 0.50 1 865 . 94 HIS HB3 H 2.74 0.02 1 866 . 94 HIS HB2 H 2.95 0.02 1 867 . 95 PHE N N 113.16 0.50 1 868 . 95 PHE H H 7.34 0.02 1 869 . 95 PHE CA C 59.00 0.50 1 870 . 95 PHE HA H 4.41 0.02 1 871 . 95 PHE CB C 39.60 0.50 1 872 . 95 PHE HB2 H 3.23 0.02 1 873 . 95 PHE HB3 H 2.54 0.02 1 874 . 95 PHE HD1 H 7.28 0.02 1 875 . 95 PHE CD1 C 131.87 0.50 1 876 . 95 PHE HD2 H 7.28 0.02 1 877 . 95 PHE CD2 C 131.87 0.50 1 878 . 95 PHE HE1 H 6.95 0.02 1 879 . 95 PHE HE2 H 6.95 0.02 1 880 . 95 PHE HZ H 6.12 0.02 1 881 . 96 GLN N N 119.90 0.50 1 882 . 96 GLN H H 7.48 0.02 1 883 . 96 GLN CA C 56.60 0.50 1 884 . 96 GLN HA H 4.25 0.02 1 885 . 96 GLN CB C 29.90 0.50 1 886 . 96 GLN HB2 H 2.06 0.02 1 887 . 96 GLN HB3 H 2.06 0.02 1 888 . 96 GLN CG C 33.98 0.50 1 889 . 96 GLN HG2 H 2.37 0.02 1 890 . 96 GLN HG3 H 2.37 0.02 1 891 . 96 GLN NE2 N 112.11 0.50 1 892 . 96 GLN HE21 H 7.52 0.02 2 893 . 96 GLN HE22 H 6.71 0.02 2 894 . 97 ASP N N 127.54 0.50 1 895 . 97 ASP H H 7.95 0.02 1 896 . 97 ASP CA C 56.30 0.50 1 897 . 97 ASP HA H 4.35 0.02 1 898 . 97 ASP CB C 42.10 0.50 1 899 . 97 ASP HB3 H 2.62 0.02 2 900 . 97 ASP HB2 H 2.55 0.02 2 stop_ save_