data_19613 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural insights into the DNA recognition and protein interaction domains reveal fundamental homologous DNA pairing properties of HOP2 ; _BMRB_accession_number 19613 _BMRB_flat_file_name bmr19613.str _Entry_type original _Submission_date 2013-11-13 _Accession_date 2013-11-13 _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 Moktan Hem . . 2 Guiraldelli Michel F. . 3 Eyter Craig A. . 4 Zhao Weixing . . 5 Camerini-Otero Rafael D. . 6 Sung Patrick . . 7 Zhou Donghua H. . 8 Pezza Roberto J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 411 "13C chemical shifts" 310 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-11 original author . stop_ _Original_release_date 2014-04-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure and DNA-binding Properties of the Winged Helix Domain of the Meiotic Recombination HOP2 Protein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24711446 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Moktan Hem . . 2 Guiraldelli Michel F. . 3 Eyster Craig A. . 4 Zhao Weixing . . 5 Lee Chih-Ying . . 6 Mather Timothy . . 7 Camerini-Otero 'R. Daniel' . . 8 Sung Patrick . . 9 Zhou Donghua H. . 10 Pezza Roberto J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HOP2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HOP2 $Hop2 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_Hop2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Hop2 _Molecular_mass 7146.221 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; MSKSRAEAAAGAPGIILRYL QEQNRPYSAQDVFGNLQKEH GLGKAAVVKALDQLAQEGKI KEKTYGKQKIYFADQNQFDT VSDA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 LYS 4 SER 5 ARG 6 ALA 7 GLU 8 ALA 9 ALA 10 ALA 11 GLY 12 ALA 13 PRO 14 GLY 15 ILE 16 ILE 17 LEU 18 ARG 19 TYR 20 LEU 21 GLN 22 GLU 23 GLN 24 ASN 25 ARG 26 PRO 27 TYR 28 SER 29 ALA 30 GLN 31 ASP 32 VAL 33 PHE 34 GLY 35 ASN 36 LEU 37 GLN 38 LYS 39 GLU 40 HIS 41 GLY 42 LEU 43 GLY 44 LYS 45 ALA 46 ALA 47 VAL 48 VAL 49 LYS 50 ALA 51 LEU 52 ASP 53 GLN 54 LEU 55 ALA 56 GLN 57 GLU 58 GLY 59 LYS 60 ILE 61 LYS 62 GLU 63 LYS 64 THR 65 TYR 66 GLY 67 LYS 68 GLN 69 LYS 70 ILE 71 TYR 72 PHE 73 ALA 74 ASP 75 GLN 76 ASN 77 GLN 78 PHE 79 ASP 80 THR 81 VAL 82 SER 83 ASP 84 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MH2 "Structural Insights Into The Dna Recognition And Protein Interaction Domains Reveal Fundamental Homologous Dna Pairing Properti" 100.00 84 100.00 100.00 2.00e-52 DBJ BAA23155 "TBPIP [Mus musculus]" 100.00 217 100.00 100.00 1.02e-51 DBJ BAE21670 "unnamed protein product [Mus musculus]" 100.00 217 98.81 98.81 1.11e-50 GB AAH30169 "Proteasome (prosome, macropain) 26S subunit, ATPase 3, interacting protein [Mus musculus]" 100.00 217 100.00 100.00 1.02e-51 GB ACR24246 "GT198 [Mus musculus]" 100.00 217 100.00 100.00 1.02e-51 GB EDL03884 "proteasome (prosome, macropain) 26S subunit, ATPase 3, interacting protein, isoform CRA_c [Mus musculus]" 100.00 217 100.00 100.00 1.02e-51 REF NP_032975 "homologous-pairing protein 2 homolog [Mus musculus]" 100.00 217 100.00 100.00 1.02e-51 REF XP_005070210 "PREDICTED: homologous-pairing protein 2 homolog isoform X2 [Mesocricetus auratus]" 100.00 217 97.62 100.00 2.35e-50 REF XP_005369097 "PREDICTED: homologous-pairing protein 2 homolog isoform X1 [Microtus ochrogaster]" 100.00 228 97.62 98.81 5.09e-50 REF XP_005369098 "PREDICTED: homologous-pairing protein 2 homolog isoform X2 [Microtus ochrogaster]" 100.00 217 97.62 98.81 3.32e-50 REF XP_012968832 "PREDICTED: homologous-pairing protein 2 homolog isoform X1 [Mesocricetus auratus]" 100.00 238 97.62 100.00 3.02e-50 SP O35047 "RecName: Full=Homologous-pairing protein 2 homolog; AltName: Full=PSMC3-interacting protein; AltName: Full=Proteasome 26S ATPas" 100.00 217 100.00 100.00 1.02e-51 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 _Details $Hop2 Mouse 10090 Eukaryota Metazoa Mus musculus HOP2 'homologous-pairing protein 2 homolog' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $Hop2 'recombinant technology' . Escherichia coli BL21 DE3 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 $Hop2 6 mg/mL '[U-99% 13C; U-99% 15N]' D2O 5 % '[U-99% 2H]' imidazole 10 mM 'natural abundance' 'sodium chloride' 120 mM 'natural abundance' glycerol 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CS-Rosetta _Saveframe_category software _Name CS-Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_RPF _Saveframe_category software _Name RPF _Version . loop_ _Vendor _Address _Electronic_address 'Huang, Powers, Montelione' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_Procheck _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Inova600 _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_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCACO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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' 120 . mM pH 7.8 . pH pressure 1 . atm temperature 273 . 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D HN(CO)CA' 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 HOP2 _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 5 5 ARG HA H 4.44 0.00 1 2 5 5 ARG HB2 H 1.79 0.00 1 3 5 5 ARG HB3 H 1.79 0.00 1 4 5 5 ARG HD2 H 3.17 0.00 1 5 5 5 ARG HD3 H 3.17 0.00 1 6 5 5 ARG C C 176.95 0.04 1 7 5 5 ARG CA C 56.95 0.03 1 8 5 5 ARG CB C 30.45 0.05 1 9 5 5 ARG CG C 26.97 0.00 1 10 5 5 ARG CD C 43.16 0.00 1 11 6 6 ALA H H 8.31 0.01 1 12 6 6 ALA HA H 4.22 0.00 1 13 6 6 ALA HB H 1.37 0.02 1 14 6 6 ALA C C 178.65 0.00 1 15 6 6 ALA CA C 53.37 0.04 1 16 6 6 ALA CB C 18.72 0.03 1 17 6 6 ALA N N 124.41 0.05 1 18 7 7 GLU H H 8.32 0.01 1 19 7 7 GLU HA H 4.18 0.01 1 20 7 7 GLU HB2 H 2.00 0.01 2 21 7 7 GLU HB3 H 1.99 0.01 2 22 7 7 GLU HG2 H 2.26 0.01 1 23 7 7 GLU HG3 H 2.26 0.00 1 24 7 7 GLU C C 177.25 0.01 1 25 7 7 GLU CA C 57.18 0.06 1 26 7 7 GLU CB C 29.99 0.05 1 27 7 7 GLU CG C 36.26 0.01 1 28 7 7 GLU N N 119.80 0.03 1 29 8 8 ALA H H 8.22 0.01 1 30 8 8 ALA HA H 4.21 0.00 1 31 8 8 ALA HB H 1.37 0.01 1 32 8 8 ALA C C 178.17 0.00 1 33 8 8 ALA CA C 53.14 0.05 1 34 8 8 ALA CB C 18.80 0.09 1 35 8 8 ALA N N 124.25 0.05 1 36 9 9 ALA H H 8.11 0.00 1 37 9 9 ALA HA H 4.22 0.00 1 38 9 9 ALA HB H 1.37 0.01 1 39 9 9 ALA C C 177.92 0.03 1 40 9 9 ALA CA C 53.06 0.12 1 41 9 9 ALA CB C 18.75 0.12 1 42 9 9 ALA N N 121.75 0.04 1 43 10 10 ALA H H 8.02 0.00 1 44 10 10 ALA HA H 4.20 0.00 1 45 10 10 ALA HB H 1.39 0.01 1 46 10 10 ALA C C 178.50 0.01 1 47 10 10 ALA CA C 52.80 0.11 1 48 10 10 ALA CB C 19.12 0.03 1 49 10 10 ALA N N 121.75 0.03 1 50 11 11 GLY H H 8.12 0.01 1 51 11 11 GLY HA2 H 4.04 0.01 2 52 11 11 GLY HA3 H 3.95 0.01 2 53 11 11 GLY CA C 44.84 0.06 1 54 11 11 GLY N N 106.41 0.04 1 55 13 13 PRO HA H 3.96 0.02 1 56 13 13 PRO HB2 H 2.16 0.00 2 57 13 13 PRO HB3 H 1.86 0.00 2 58 13 13 PRO HD2 H 3.74 0.01 1 59 13 13 PRO HD3 H 3.74 0.01 1 60 13 13 PRO C C 177.74 0.00 1 61 13 13 PRO CA C 66.98 0.06 1 62 13 13 PRO CB C 30.42 0.05 1 63 13 13 PRO CG C 28.56 0.00 1 64 13 13 PRO CD C 49.91 0.06 1 65 14 14 GLY H H 7.62 0.01 1 66 14 14 GLY HA2 H 3.72 0.01 2 67 14 14 GLY HA3 H 3.80 0.02 2 68 14 14 GLY C C 176.45 0.00 1 69 14 14 GLY CA C 47.20 0.03 1 70 14 14 GLY N N 103.91 0.02 1 71 15 15 ILE H H 7.66 0.01 1 72 15 15 ILE HA H 3.47 0.02 1 73 15 15 ILE HB H 1.52 0.01 1 74 15 15 ILE HG12 H 0.75 0.01 1 75 15 15 ILE HG13 H 0.75 0.01 1 76 15 15 ILE HG2 H 0.15 0.01 1 77 15 15 ILE HD1 H 0.56 0.01 1 78 15 15 ILE C C 178.81 0.01 1 79 15 15 ILE CA C 64.74 0.19 1 80 15 15 ILE CB C 38.78 0.09 1 81 15 15 ILE CG1 C 28.65 0.09 1 82 15 15 ILE CG2 C 15.85 0.10 1 83 15 15 ILE CD1 C 13.55 0.08 1 84 15 15 ILE N N 122.90 0.02 1 85 16 16 ILE H H 8.13 0.01 1 86 16 16 ILE HA H 3.33 0.01 1 87 16 16 ILE HB H 1.58 0.01 1 88 16 16 ILE HD1 H 0.66 0.02 1 89 16 16 ILE C C 176.68 0.04 1 90 16 16 ILE CA C 65.45 0.05 1 91 16 16 ILE CB C 37.87 0.11 1 92 16 16 ILE CG1 C 30.25 0.00 1 93 16 16 ILE CG2 C 17.83 0.07 1 94 16 16 ILE CD1 C 15.89 0.00 1 95 16 16 ILE N N 120.30 0.04 1 96 17 17 LEU H H 8.56 0.00 1 97 17 17 LEU HA H 3.86 0.01 1 98 17 17 LEU HB2 H 1.56 0.00 2 99 17 17 LEU HB3 H 1.86 0.00 2 100 17 17 LEU HG H 1.37 0.00 1 101 17 17 LEU HD1 H 0.83 0.00 2 102 17 17 LEU HD2 H 0.83 0.00 2 103 17 17 LEU C C 177.83 0.02 1 104 17 17 LEU CA C 58.56 0.04 1 105 17 17 LEU CB C 41.64 0.02 1 106 17 17 LEU CD1 C 25.85 0.03 2 107 17 17 LEU CD2 C 23.71 0.02 2 108 17 17 LEU N N 120.68 0.04 1 109 18 18 ARG H H 7.58 0.01 1 110 18 18 ARG HA H 4.08 0.02 1 111 18 18 ARG HB2 H 1.86 0.00 2 112 18 18 ARG HB3 H 1.87 0.00 2 113 18 18 ARG HG2 H 1.82 0.00 2 114 18 18 ARG HG3 H 1.58 0.00 2 115 18 18 ARG HD2 H 3.22 0.02 2 116 18 18 ARG HD3 H 3.21 0.02 2 117 18 18 ARG C C 178.25 0.01 1 118 18 18 ARG CA C 59.32 0.06 1 119 18 18 ARG CB C 29.59 0.14 1 120 18 18 ARG CG C 27.42 0.07 1 121 18 18 ARG CD C 43.31 0.05 1 122 18 18 ARG N N 116.16 0.02 1 123 19 19 TYR H H 7.82 0.00 1 124 19 19 TYR HA H 4.35 0.01 1 125 19 19 TYR HB2 H 3.07 0.00 1 126 19 19 TYR HB3 H 3.07 0.00 1 127 19 19 TYR C C 177.48 0.01 1 128 19 19 TYR CA C 61.56 0.01 1 129 19 19 TYR CB C 38.40 0.06 1 130 19 19 TYR N N 119.28 0.03 1 131 20 20 LEU H H 8.61 0.01 1 132 20 20 LEU HA H 3.92 0.00 1 133 20 20 LEU HB2 H 1.97 0.01 1 134 20 20 LEU HB3 H 1.97 0.01 1 135 20 20 LEU HG H 1.61 0.02 1 136 20 20 LEU HD1 H 1.06 0.01 2 137 20 20 LEU HD2 H 0.77 0.00 2 138 20 20 LEU C C 181.27 0.01 1 139 20 20 LEU CA C 58.35 0.04 1 140 20 20 LEU CB C 41.63 0.05 1 141 20 20 LEU CG C 26.95 0.05 1 142 20 20 LEU CD1 C 22.61 0.01 2 143 20 20 LEU CD2 C 22.60 0.00 2 144 20 20 LEU N N 117.65 0.09 1 145 21 21 GLN H H 8.63 0.01 1 146 21 21 GLN HA H 3.92 0.02 1 147 21 21 GLN HB2 H 2.32 0.00 2 148 21 21 GLN HB3 H 1.89 0.01 2 149 21 21 GLN HG2 H 2.59 0.01 2 150 21 21 GLN HG3 H 2.24 0.02 2 151 21 21 GLN C C 177.95 0.01 1 152 21 21 GLN CA C 58.84 0.03 1 153 21 21 GLN CB C 28.40 0.06 1 154 21 21 GLN CG C 34.21 0.02 1 155 21 21 GLN N N 119.53 0.03 1 156 22 22 GLU H H 8.26 0.01 1 157 22 22 GLU HA H 4.01 0.02 1 158 22 22 GLU HB2 H 2.01 0.01 1 159 22 22 GLU HB3 H 2.01 0.01 1 160 22 22 GLU HG2 H 2.40 0.12 1 161 22 22 GLU HG3 H 2.40 0.12 1 162 22 22 GLU C C 178.79 0.02 1 163 22 22 GLU CA C 58.63 0.11 1 164 22 22 GLU CB C 29.87 0.15 1 165 22 22 GLU CG C 36.55 0.03 1 166 22 22 GLU N N 118.50 0.03 1 167 23 23 GLN H H 8.11 0.01 1 168 23 23 GLN HA H 3.97 0.01 1 169 23 23 GLN HB2 H 2.25 0.00 1 170 23 23 GLN HB3 H 2.25 0.00 1 171 23 23 GLN HG2 H 1.55 0.01 1 172 23 23 GLN HG3 H 1.55 0.01 1 173 23 23 GLN C C 177.15 0.01 1 174 23 23 GLN CA C 56.50 0.04 1 175 23 23 GLN CB C 30.35 0.06 1 176 23 23 GLN CG C 33.17 0.01 1 177 23 23 GLN N N 115.13 0.02 1 178 24 24 ASN H H 8.00 0.01 1 179 24 24 ASN HA H 4.55 0.02 1 180 24 24 ASN HB2 H 3.11 0.01 2 181 24 24 ASN HB3 H 2.44 0.01 2 182 24 24 ASN HD21 H 6.77 0.00 2 183 24 24 ASN HD22 H 7.51 0.00 2 184 24 24 ASN C C 173.28 0.02 1 185 24 24 ASN CA C 53.86 0.05 1 186 24 24 ASN CB C 37.84 0.10 1 187 24 24 ASN N N 113.77 0.04 1 188 24 24 ASN ND2 N 110.24 0.09 1 189 25 25 ARG H H 7.10 0.01 1 190 25 25 ARG HA H 4.73 0.02 1 191 25 25 ARG HB2 H 1.72 0.01 1 192 25 25 ARG HB3 H 1.72 0.01 1 193 25 25 ARG HG2 H 1.44 0.01 2 194 25 25 ARG HG3 H 1.21 0.01 2 195 25 25 ARG C C 172.74 0.00 1 196 25 25 ARG CA C 53.39 0.04 1 197 25 25 ARG CB C 31.50 0.03 1 198 25 25 ARG N N 113.22 0.08 1 199 26 26 PRO HA H 5.30 0.01 1 200 26 26 PRO HB2 H 1.73 0.02 2 201 26 26 PRO HB3 H 1.72 0.02 2 202 26 26 PRO HD2 H 3.50 0.01 2 203 26 26 PRO HD3 H 3.31 0.01 2 204 26 26 PRO CA C 61.33 0.05 1 205 26 26 PRO CB C 32.69 0.03 1 206 26 26 PRO CG C 26.64 0.00 1 207 26 26 PRO CD C 50.31 0.03 1 208 27 27 TYR H H 9.04 0.01 1 209 27 27 TYR HA H 5.16 0.00 1 210 27 27 TYR HB2 H 2.51 0.01 2 211 27 27 TYR HB3 H 3.50 0.01 2 212 27 27 TYR C C 175.96 0.01 1 213 27 27 TYR CA C 57.62 0.07 1 214 27 27 TYR CB C 45.83 0.04 1 215 27 27 TYR N N 118.56 0.03 1 216 28 28 SER H H 9.59 0.01 1 217 28 28 SER HA H 5.29 0.01 1 218 28 28 SER HB2 H 3.87 0.00 1 219 28 28 SER HB3 H 3.87 0.00 1 220 28 28 SER C C 175.12 0.01 1 221 28 28 SER CA C 56.79 0.05 1 222 28 28 SER CB C 65.29 0.20 1 223 28 28 SER N N 117.54 0.04 1 224 29 29 ALA H H 9.83 0.00 1 225 29 29 ALA HA H 3.89 0.00 1 226 29 29 ALA HB H 1.48 0.00 1 227 29 29 ALA C C 179.57 0.01 1 228 29 29 ALA CA C 55.69 0.08 1 229 29 29 ALA CB C 18.94 0.10 1 230 29 29 ALA N N 122.48 0.02 1 231 30 30 GLN H H 8.58 0.01 1 232 30 30 GLN HA H 4.00 0.00 1 233 30 30 GLN HB2 H 1.99 0.00 1 234 30 30 GLN HB3 H 1.99 0.00 1 235 30 30 GLN HG2 H 2.58 0.01 2 236 30 30 GLN HG3 H 2.41 0.01 2 237 30 30 GLN C C 178.11 0.05 1 238 30 30 GLN CA C 59.02 0.05 1 239 30 30 GLN CB C 27.91 0.03 1 240 30 30 GLN CG C 32.90 0.08 1 241 30 30 GLN N N 116.68 0.10 1 242 31 31 ASP H H 7.95 0.01 1 243 31 31 ASP HA H 4.57 0.00 1 244 31 31 ASP HB2 H 3.22 0.00 2 245 31 31 ASP HB3 H 2.85 0.00 2 246 31 31 ASP C C 178.00 0.02 1 247 31 31 ASP CA C 57.07 0.04 1 248 31 31 ASP CB C 41.01 0.02 1 249 31 31 ASP N N 120.54 0.10 1 250 32 32 VAL H H 8.22 0.01 1 251 32 32 VAL HA H 3.11 0.01 1 252 32 32 VAL HB H 2.00 0.00 1 253 32 32 VAL HG1 H 1.02 0.00 2 254 32 32 VAL HG2 H 0.70 0.00 2 255 32 32 VAL C C 176.70 0.07 1 256 32 32 VAL CA C 67.68 0.05 1 257 32 32 VAL CB C 31.01 0.02 1 258 32 32 VAL CG1 C 22.96 0.00 1 259 32 32 VAL CG2 C 22.96 0.00 1 260 32 32 VAL N N 120.05 0.05 1 261 33 33 PHE H H 8.29 0.01 1 262 33 33 PHE HA H 4.13 0.00 1 263 33 33 PHE HB2 H 3.20 0.00 2 264 33 33 PHE HB3 H 2.98 0.00 2 265 33 33 PHE C C 177.34 0.03 1 266 33 33 PHE CA C 60.18 0.03 1 267 33 33 PHE CB C 38.42 0.02 1 268 33 33 PHE N N 116.98 0.04 1 269 34 34 GLY H H 8.56 0.01 1 270 34 34 GLY HA2 H 3.27 0.01 2 271 34 34 GLY HA3 H 3.91 0.01 2 272 34 34 GLY C C 176.44 0.00 1 273 34 34 GLY CA C 46.76 0.05 1 274 34 34 GLY N N 105.97 0.03 1 275 35 35 ASN H H 8.27 0.00 1 276 35 35 ASN HA H 4.50 0.00 1 277 35 35 ASN HB2 H 2.59 0.00 1 278 35 35 ASN HB3 H 2.59 0.00 1 279 35 35 ASN C C 177.08 0.02 1 280 35 35 ASN CA C 54.58 0.05 1 281 35 35 ASN CB C 37.71 0.02 1 282 35 35 ASN N N 119.33 0.02 1 283 36 36 LEU H H 7.45 0.01 1 284 36 36 LEU HA H 4.48 0.01 1 285 36 36 LEU HB2 H 1.25 0.05 2 286 36 36 LEU HB3 H 1.58 0.00 2 287 36 36 LEU HD1 H 0.24 0.00 2 288 36 36 LEU C C 177.99 0.01 1 289 36 36 LEU CA C 55.09 0.04 1 290 36 36 LEU CB C 42.27 0.02 1 291 36 36 LEU CD1 C 26.10 0.00 1 292 36 36 LEU CD2 C 26.10 0.00 1 293 36 36 LEU N N 117.96 0.05 1 294 37 37 GLN H H 7.31 0.00 1 295 37 37 GLN HA H 3.85 0.02 1 296 37 37 GLN HB2 H 1.81 0.00 1 297 37 37 GLN HB3 H 1.81 0.00 1 298 37 37 GLN HG2 H 2.10 0.01 2 299 37 37 GLN HG3 H 2.09 0.00 2 300 37 37 GLN HE21 H 6.80 0.01 2 301 37 37 GLN HE22 H 7.23 0.00 2 302 37 37 GLN C C 178.24 0.01 1 303 37 37 GLN CA C 60.28 0.08 1 304 37 37 GLN CB C 27.98 0.06 1 305 37 37 GLN CG C 33.37 0.06 1 306 37 37 GLN N N 121.19 0.04 1 307 37 37 GLN NE2 N 111.02 0.05 1 308 38 38 LYS H H 8.50 0.00 1 309 38 38 LYS HA H 3.86 0.01 1 310 38 38 LYS HB2 H 1.75 0.01 2 311 38 38 LYS HB3 H 1.72 0.00 2 312 38 38 LYS HG2 H 1.34 0.00 1 313 38 38 LYS HG3 H 1.34 0.00 1 314 38 38 LYS HD2 H 1.65 0.00 1 315 38 38 LYS HD3 H 1.65 0.00 1 316 38 38 LYS C C 178.09 0.03 1 317 38 38 LYS CA C 59.40 0.06 1 318 38 38 LYS CB C 31.70 0.04 1 319 38 38 LYS CG C 24.62 0.00 1 320 38 38 LYS CD C 28.80 0.00 1 321 38 38 LYS CE C 41.98 0.00 1 322 38 38 LYS N N 119.59 0.04 1 323 39 39 GLU H H 8.29 0.01 1 324 39 39 GLU HA H 3.92 0.02 1 325 39 39 GLU HB2 H 1.68 0.01 2 326 39 39 GLU HB3 H 1.41 0.00 2 327 39 39 GLU HG2 H 1.87 0.01 2 328 39 39 GLU HG3 H 1.57 0.02 2 329 39 39 GLU C C 176.58 1.20 1 330 39 39 GLU CA C 58.25 0.04 1 331 39 39 GLU CB C 30.48 0.05 1 332 39 39 GLU CG C 35.86 0.06 1 333 39 39 GLU N N 116.72 0.05 1 334 40 40 HIS H H 7.64 0.01 1 335 40 40 HIS HA H 4.71 0.03 1 336 40 40 HIS HB2 H 2.99 0.01 2 337 40 40 HIS HB3 H 2.84 0.02 2 338 40 40 HIS C C 176.97 0.01 1 339 40 40 HIS CA C 56.63 0.06 1 340 40 40 HIS CB C 32.97 0.09 1 341 40 40 HIS N N 112.64 0.04 1 342 41 41 GLY H H 8.10 0.01 1 343 41 41 GLY HA2 H 3.77 0.14 2 344 41 41 GLY HA3 H 3.87 0.02 2 345 41 41 GLY C C 174.56 0.00 1 346 41 41 GLY CA C 47.18 0.07 1 347 41 41 GLY N N 108.21 0.04 1 348 42 42 LEU H H 6.85 0.01 1 349 42 42 LEU HA H 4.31 0.01 1 350 42 42 LEU HB2 H 1.21 0.01 2 351 42 42 LEU HB3 H 1.73 0.01 2 352 42 42 LEU HG H 1.44 0.00 1 353 42 42 LEU HD1 H 0.77 0.02 2 354 42 42 LEU HD2 H 0.66 0.10 2 355 42 42 LEU C C 177.79 0.01 1 356 42 42 LEU CA C 54.41 0.04 1 357 42 42 LEU CB C 42.82 0.05 1 358 42 42 LEU CG C 25.32 0.03 1 359 42 42 LEU CD1 C 22.28 0.04 2 360 42 42 LEU CD2 C 22.27 0.00 2 361 42 42 LEU N N 117.30 0.02 1 362 43 43 GLY H H 8.69 0.01 1 363 43 43 GLY HA2 H 3.91 0.02 2 364 43 43 GLY HA3 H 4.32 0.01 2 365 43 43 GLY C C 173.63 0.00 1 366 43 43 GLY CA C 44.34 0.02 1 367 43 43 GLY N N 109.45 0.03 1 368 44 44 LYS H H 8.32 0.00 1 369 44 44 LYS HA H 3.18 0.00 1 370 44 44 LYS HB2 H 1.27 0.00 1 371 44 44 LYS HB3 H 1.27 0.00 1 372 44 44 LYS HG2 H 0.64 0.00 1 373 44 44 LYS HG3 H 0.64 0.00 1 374 44 44 LYS HE2 H 2.59 0.00 2 375 44 44 LYS HE3 H 2.54 0.00 2 376 44 44 LYS C C 177.96 0.02 1 377 44 44 LYS CA C 60.45 0.02 1 378 44 44 LYS CB C 30.95 0.14 1 379 44 44 LYS CG C 24.37 0.05 1 380 44 44 LYS CD C 28.43 0.00 1 381 44 44 LYS CE C 41.98 0.00 1 382 44 44 LYS N N 123.13 0.02 1 383 45 45 ALA H H 8.36 0.00 1 384 45 45 ALA HA H 3.97 0.01 1 385 45 45 ALA HB H 1.33 0.00 1 386 45 45 ALA C C 180.32 0.01 1 387 45 45 ALA CA C 54.98 0.06 1 388 45 45 ALA CB C 17.38 0.06 1 389 45 45 ALA N N 119.15 0.02 1 390 46 46 ALA H H 7.53 0.01 1 391 46 46 ALA HA H 4.03 0.00 1 392 46 46 ALA HB H 1.44 0.00 1 393 46 46 ALA C C 180.76 0.02 1 394 46 46 ALA CA C 54.53 0.07 1 395 46 46 ALA CB C 18.07 0.08 1 396 46 46 ALA N N 120.56 0.02 1 397 47 47 VAL H H 7.91 0.00 1 398 47 47 VAL HA H 3.38 0.00 1 399 47 47 VAL HB H 2.29 0.00 1 400 47 47 VAL HG1 H 1.01 0.00 2 401 47 47 VAL HG2 H 0.91 0.00 2 402 47 47 VAL C C 176.86 0.00 1 403 47 47 VAL CA C 66.72 0.08 1 404 47 47 VAL CB C 31.42 0.02 1 405 47 47 VAL CG1 C 23.76 0.00 2 406 47 47 VAL CG2 C 21.40 0.00 2 407 47 47 VAL N N 120.28 0.02 1 408 48 48 VAL H H 8.24 0.00 1 409 48 48 VAL HA H 3.35 0.00 1 410 48 48 VAL HB H 2.01 0.01 1 411 48 48 VAL HG1 H 0.92 0.00 2 412 48 48 VAL HG2 H 0.92 0.00 2 413 48 48 VAL C C 178.20 0.03 1 414 48 48 VAL CA C 66.86 0.08 1 415 48 48 VAL CB C 31.98 0.12 1 416 48 48 VAL CG1 C 22.71 0.00 2 417 48 48 VAL CG2 C 20.28 0.00 2 418 48 48 VAL N N 119.37 0.02 1 419 49 49 LYS H H 7.83 0.01 1 420 49 49 LYS HA H 4.08 0.01 1 421 49 49 LYS HB2 H 1.78 0.03 2 422 49 49 LYS HB3 H 1.76 0.00 2 423 49 49 LYS HD2 H 1.63 0.01 2 424 49 49 LYS HD3 H 1.62 0.00 2 425 49 49 LYS HE2 H 2.94 0.00 1 426 49 49 LYS HE3 H 2.94 0.00 1 427 49 49 LYS C C 178.92 0.01 1 428 49 49 LYS CA C 58.99 0.03 1 429 49 49 LYS CB C 32.52 0.07 1 430 49 49 LYS CG C 24.61 0.00 1 431 49 49 LYS CD C 29.04 0.03 1 432 49 49 LYS CE C 42.13 0.00 1 433 49 49 LYS N N 117.64 0.08 1 434 50 50 ALA H H 7.92 0.01 1 435 50 50 ALA HA H 4.06 0.00 1 436 50 50 ALA HB H 1.25 0.01 1 437 50 50 ALA C C 179.39 0.01 1 438 50 50 ALA CA C 54.80 0.05 1 439 50 50 ALA CB C 19.00 0.09 1 440 50 50 ALA N N 120.81 0.03 1 441 51 51 LEU H H 8.21 0.00 1 442 51 51 LEU HA H 3.56 0.01 1 443 51 51 LEU HB2 H 1.46 0.00 2 444 51 51 LEU HB3 H 1.45 0.01 2 445 51 51 LEU HG H 0.48 0.01 1 446 51 51 LEU HD1 H 0.27 0.00 2 447 51 51 LEU HD2 H 0.04 0.02 2 448 51 51 LEU C C 177.80 0.01 1 449 51 51 LEU CA C 58.21 0.05 1 450 51 51 LEU CB C 40.29 0.01 1 451 51 51 LEU CG C 26.48 0.19 1 452 51 51 LEU CD1 C 23.80 0.00 1 453 51 51 LEU CD2 C 23.80 0.00 1 454 51 51 LEU N N 118.51 0.03 1 455 52 52 ASP H H 7.71 0.01 1 456 52 52 ASP HA H 4.52 0.02 1 457 52 52 ASP HB2 H 2.69 0.00 2 458 52 52 ASP HB3 H 2.68 0.01 2 459 52 52 ASP C C 178.80 0.00 1 460 52 52 ASP CA C 57.40 0.16 1 461 52 52 ASP CB C 40.91 0.09 1 462 52 52 ASP N N 116.94 0.10 1 463 53 53 GLN H H 8.20 0.01 1 464 53 53 GLN HA H 3.98 0.01 1 465 53 53 GLN HB2 H 2.21 0.00 1 466 53 53 GLN HB3 H 2.21 0.00 1 467 53 53 GLN HG2 H 2.44 0.00 1 468 53 53 GLN HG3 H 2.44 0.00 1 469 53 53 GLN HE21 H 6.69 0.00 2 470 53 53 GLN HE22 H 7.85 0.00 2 471 53 53 GLN C C 178.31 0.03 1 472 53 53 GLN CA C 59.37 0.04 1 473 53 53 GLN CB C 28.34 0.09 1 474 53 53 GLN CG C 33.09 0.05 1 475 53 53 GLN N N 120.36 0.09 1 476 53 53 GLN NE2 N 111.25 0.08 1 477 54 54 LEU H H 8.50 0.01 1 478 54 54 LEU HA H 3.98 0.02 1 479 54 54 LEU HB2 H 1.94 0.00 2 480 54 54 LEU HB3 H 1.52 0.42 2 481 54 54 LEU HG H 1.12 0.00 1 482 54 54 LEU C C 179.66 0.01 1 483 54 54 LEU CA C 57.75 0.03 1 484 54 54 LEU CB C 43.44 0.03 1 485 54 54 LEU CD1 C 25.12 0.00 2 486 54 54 LEU CD2 C 23.45 0.00 2 487 54 54 LEU N N 118.99 0.02 1 488 55 55 ALA H H 8.35 0.01 1 489 55 55 ALA HA H 4.37 0.02 1 490 55 55 ALA HB H 1.53 0.01 1 491 55 55 ALA C C 181.94 0.00 1 492 55 55 ALA CA C 54.71 0.03 1 493 55 55 ALA CB C 17.59 0.07 1 494 55 55 ALA N N 122.27 0.04 1 495 56 56 GLN H H 8.61 0.00 1 496 56 56 GLN HA H 4.07 0.01 1 497 56 56 GLN HB2 H 2.23 0.00 1 498 56 56 GLN HB3 H 2.23 0.00 1 499 56 56 GLN HG2 H 2.50 0.00 1 500 56 56 GLN HG3 H 2.50 0.00 1 501 56 56 GLN HE21 H 6.79 0.00 2 502 56 56 GLN HE22 H 7.57 0.00 2 503 56 56 GLN C C 178.84 0.01 1 504 56 56 GLN CA C 59.18 0.02 1 505 56 56 GLN CB C 28.05 0.15 1 506 56 56 GLN CG C 33.85 0.00 1 507 56 56 GLN N N 122.32 0.02 1 508 56 56 GLN NE2 N 112.22 0.08 1 509 57 57 GLU H H 8.06 0.01 1 510 57 57 GLU HA H 4.22 0.02 1 511 57 57 GLU HB2 H 2.30 0.00 2 512 57 57 GLU HB3 H 2.13 0.00 2 513 57 57 GLU HG2 H 2.62 0.00 1 514 57 57 GLU HG3 H 2.62 0.00 1 515 57 57 GLU C C 177.00 0.01 1 516 57 57 GLU CA C 56.68 0.15 1 517 57 57 GLU CB C 30.79 0.00 1 518 57 57 GLU CG C 36.65 0.00 1 519 57 57 GLU N N 115.89 0.03 1 520 58 58 GLY H H 7.92 0.00 1 521 58 58 GLY HA2 H 3.93 0.01 2 522 58 58 GLY HA3 H 4.18 0.01 2 523 58 58 GLY C C 174.34 0.00 1 524 58 58 GLY CA C 45.58 0.04 1 525 58 58 GLY N N 107.44 0.03 1 526 59 59 LYS H H 8.17 0.01 1 527 59 59 LYS HA H 4.16 0.01 1 528 59 59 LYS HB2 H 1.91 0.00 1 529 59 59 LYS HB3 H 1.91 0.00 1 530 59 59 LYS HG2 H 1.41 0.00 1 531 59 59 LYS HG3 H 1.41 0.00 1 532 59 59 LYS HD2 H 1.64 0.00 1 533 59 59 LYS HD3 H 1.64 0.00 1 534 59 59 LYS HE2 H 2.93 0.00 1 535 59 59 LYS HE3 H 2.93 0.00 1 536 59 59 LYS C C 176.15 0.10 1 537 59 59 LYS CA C 57.79 0.04 1 538 59 59 LYS CB C 34.18 0.01 1 539 59 59 LYS CG C 26.31 0.00 1 540 59 59 LYS CD C 29.01 0.00 1 541 59 59 LYS CE C 42.46 0.00 1 542 59 59 LYS N N 118.19 0.10 1 543 60 60 ILE H H 7.14 0.01 1 544 60 60 ILE HA H 4.57 0.01 1 545 60 60 ILE HB H 1.82 0.06 1 546 60 60 ILE HG12 H 1.12 0.09 2 547 60 60 ILE HG13 H 1.11 0.00 2 548 60 60 ILE HG2 H 0.75 0.02 1 549 60 60 ILE HD1 H 0.63 0.01 1 550 60 60 ILE C C 172.90 0.01 1 551 60 60 ILE CA C 58.54 0.05 1 552 60 60 ILE CB C 40.91 0.08 1 553 60 60 ILE CG1 C 23.34 0.00 1 554 60 60 ILE CG2 C 18.23 0.15 1 555 60 60 ILE CD1 C 15.56 0.12 1 556 60 60 ILE N N 107.86 0.02 1 557 61 61 LYS H H 8.67 0.01 1 558 61 61 LYS HA H 4.41 0.01 1 559 61 61 LYS HB2 H 1.52 0.00 1 560 61 61 LYS HB3 H 1.52 0.00 1 561 61 61 LYS HG2 H 1.21 0.01 2 562 61 61 LYS HG3 H 1.23 0.00 2 563 61 61 LYS HD2 H 1.46 0.00 1 564 61 61 LYS HD3 H 1.46 0.00 1 565 61 61 LYS HE2 H 2.91 0.00 1 566 61 61 LYS HE3 H 2.91 0.00 1 567 61 61 LYS C C 173.93 0.01 1 568 61 61 LYS CA C 54.26 0.07 1 569 61 61 LYS CB C 34.67 0.14 1 570 61 61 LYS CG C 24.88 0.00 1 571 61 61 LYS CD C 28.51 0.00 1 572 61 61 LYS CE C 42.36 0.00 1 573 61 61 LYS N N 119.75 0.04 1 574 62 62 GLU H H 8.13 0.01 1 575 62 62 GLU HA H 5.14 0.01 1 576 62 62 GLU HB2 H 1.56 0.01 2 577 62 62 GLU HB3 H 1.55 0.00 2 578 62 62 GLU HG2 H 1.78 0.01 2 579 62 62 GLU HG3 H 1.77 0.02 2 580 62 62 GLU C C 175.63 0.02 1 581 62 62 GLU CA C 53.58 0.05 1 582 62 62 GLU CB C 33.91 0.05 1 583 62 62 GLU CG C 35.20 0.00 1 584 62 62 GLU N N 117.58 0.07 1 585 63 63 LYS H H 8.88 0.01 1 586 63 63 LYS HA H 4.55 0.01 1 587 63 63 LYS HB2 H 1.59 0.01 2 588 63 63 LYS HB3 H 1.67 0.01 2 589 63 63 LYS HG2 H 1.25 0.02 2 590 63 63 LYS HG3 H 1.24 0.01 2 591 63 63 LYS HE2 H 2.75 0.01 2 592 63 63 LYS HE3 H 2.73 0.00 2 593 63 63 LYS C C 174.51 0.00 1 594 63 63 LYS CA C 55.01 0.04 1 595 63 63 LYS CB C 36.28 0.05 1 596 63 63 LYS CG C 24.53 0.00 1 597 63 63 LYS CD C 29.14 0.08 1 598 63 63 LYS CE C 41.94 0.00 1 599 63 63 LYS N N 122.89 0.02 1 600 64 64 THR H H 8.41 0.01 1 601 64 64 THR HA H 4.76 0.03 1 602 64 64 THR HB H 3.91 0.00 1 603 64 64 THR HG2 H 0.98 0.00 1 604 64 64 THR C C 173.87 0.05 1 605 64 64 THR CA C 62.12 0.03 1 606 64 64 THR CB C 69.74 0.13 1 607 64 64 THR CG2 C 21.51 0.04 1 608 64 64 THR N N 117.56 0.02 1 609 65 65 TYR H H 8.77 0.01 1 610 65 65 TYR HA H 4.71 0.00 1 611 65 65 TYR HB2 H 2.89 0.01 2 612 65 65 TYR HB3 H 3.14 0.00 2 613 65 65 TYR C C 175.78 0.00 1 614 65 65 TYR CA C 56.53 0.00 1 615 65 65 TYR CB C 39.22 0.06 1 616 65 65 TYR N N 127.63 0.02 1 617 67 67 LYS H H 8.11 0.00 1 618 67 67 LYS HA H 4.20 0.00 1 619 67 67 LYS HB2 H 2.00 0.00 1 620 67 67 LYS HB3 H 2.00 0.00 1 621 67 67 LYS HG2 H 1.40 0.00 1 622 67 67 LYS HG3 H 1.40 0.00 1 623 67 67 LYS HD2 H 1.63 0.00 1 624 67 67 LYS HD3 H 1.63 0.00 1 625 67 67 LYS HE2 H 2.96 0.00 1 626 67 67 LYS HE3 H 2.96 0.00 1 627 67 67 LYS C C 175.89 0.00 1 628 67 67 LYS CA C 56.30 0.01 1 629 67 67 LYS CB C 32.18 0.00 1 630 67 67 LYS CG C 24.72 0.00 1 631 67 67 LYS CD C 28.80 0.00 1 632 67 67 LYS CE C 42.12 0.00 1 633 67 67 LYS N N 120.22 0.00 1 634 68 68 GLN H H 7.92 0.00 1 635 68 68 GLN HA H 4.68 0.02 1 636 68 68 GLN HB2 H 2.17 0.03 2 637 68 68 GLN HB3 H 2.11 0.01 2 638 68 68 GLN HG2 H 2.39 0.02 2 639 68 68 GLN HG3 H 2.37 0.00 2 640 68 68 GLN HE21 H 7.00 0.01 2 641 68 68 GLN HE22 H 7.60 0.00 2 642 68 68 GLN C C 174.08 0.14 1 643 68 68 GLN CA C 54.80 0.04 1 644 68 68 GLN CB C 31.59 0.04 1 645 68 68 GLN CG C 33.60 0.03 1 646 68 68 GLN N N 119.09 0.03 1 647 68 68 GLN NE2 N 111.82 0.16 1 648 69 69 LYS H H 8.37 0.01 1 649 69 69 LYS HA H 4.74 0.00 1 650 69 69 LYS HB2 H 1.55 0.01 2 651 69 69 LYS HB3 H 1.54 0.00 2 652 69 69 LYS HG2 H 1.06 0.00 1 653 69 69 LYS HG3 H 1.06 0.00 1 654 69 69 LYS HD2 H 1.28 0.01 1 655 69 69 LYS HD3 H 1.28 0.01 1 656 69 69 LYS HE2 H 2.83 0.00 1 657 69 69 LYS HE3 H 2.83 0.00 1 658 69 69 LYS C C 175.82 0.03 1 659 69 69 LYS CA C 56.09 0.04 1 660 69 69 LYS CB C 33.91 0.05 1 661 69 69 LYS CG C 25.00 0.00 1 662 69 69 LYS CD C 29.11 0.00 1 663 69 69 LYS CE C 42.11 0.00 1 664 69 69 LYS N N 123.40 0.06 1 665 70 70 ILE H H 8.78 0.01 1 666 70 70 ILE HA H 4.56 0.01 1 667 70 70 ILE HB H 1.64 0.01 1 668 70 70 ILE HG12 H 1.28 0.00 2 669 70 70 ILE HG13 H 1.12 0.01 2 670 70 70 ILE HG2 H 0.75 0.00 1 671 70 70 ILE HD1 H 0.63 0.01 1 672 70 70 ILE C C 173.33 0.00 1 673 70 70 ILE CA C 59.05 0.03 1 674 70 70 ILE CB C 40.68 0.04 1 675 70 70 ILE CG1 C 26.23 0.02 1 676 70 70 ILE CG2 C 18.29 0.00 1 677 70 70 ILE CD1 C 12.44 0.07 1 678 70 70 ILE N N 120.64 0.11 1 679 71 71 TYR H H 8.81 0.01 1 680 71 71 TYR HA H 5.59 0.01 1 681 71 71 TYR HB2 H 2.84 0.02 2 682 71 71 TYR HB3 H 2.80 0.01 2 683 71 71 TYR C C 175.84 0.02 1 684 71 71 TYR CA C 56.81 0.05 1 685 71 71 TYR CB C 42.52 0.05 1 686 71 71 TYR N N 120.20 0.04 1 687 72 72 PHE H H 8.47 0.01 1 688 72 72 PHE HA H 5.00 0.01 1 689 72 72 PHE HB2 H 2.87 0.01 2 690 72 72 PHE HB3 H 2.88 0.00 2 691 72 72 PHE C C 172.95 0.00 1 692 72 72 PHE CA C 55.71 0.08 1 693 72 72 PHE CB C 40.05 0.03 1 694 72 72 PHE N N 113.95 0.02 1 695 73 73 ALA H H 8.85 0.01 1 696 73 73 ALA HA H 4.54 0.01 1 697 73 73 ALA HB H 1.30 0.01 1 698 73 73 ALA C C 176.09 0.01 1 699 73 73 ALA CA C 51.47 0.06 1 700 73 73 ALA CB C 19.98 0.10 1 701 73 73 ALA N N 123.89 0.03 1 702 74 74 ASP H H 8.48 0.01 1 703 74 74 ASP HA H 4.64 0.03 1 704 74 74 ASP HB2 H 2.72 0.01 2 705 74 74 ASP HB3 H 2.46 0.01 2 706 74 74 ASP C C 176.14 0.01 1 707 74 74 ASP CA C 53.79 0.05 1 708 74 74 ASP CB C 41.98 0.02 1 709 74 74 ASP N N 120.79 0.01 1 710 75 75 GLN H H 8.59 0.00 1 711 75 75 GLN HA H 4.25 0.01 1 712 75 75 GLN HB2 H 2.07 0.00 2 713 75 75 GLN HB3 H 1.96 0.00 2 714 75 75 GLN HG2 H 2.33 0.00 1 715 75 75 GLN HG3 H 2.33 0.01 1 716 75 75 GLN HE21 H 7.50 0.04 2 717 75 75 GLN HE22 H 6.79 0.00 2 718 75 75 GLN C C 176.02 0.01 1 719 75 75 GLN CA C 56.24 0.05 1 720 75 75 GLN CB C 29.23 0.08 1 721 75 75 GLN CG C 33.45 0.12 1 722 75 75 GLN N N 122.15 0.01 1 723 75 75 GLN NE2 N 111.87 0.08 1 724 76 76 ASN H H 8.56 0.01 1 725 76 76 ASN HA H 4.61 0.02 1 726 76 76 ASN HB2 H 2.72 0.05 1 727 76 76 ASN HB3 H 2.72 0.05 1 728 76 76 ASN HD21 H 7.67 0.00 2 729 76 76 ASN HD22 H 6.93 0.00 2 730 76 76 ASN C C 175.28 0.00 1 731 76 76 ASN CA C 53.65 0.05 1 732 76 76 ASN CB C 38.78 0.05 1 733 76 76 ASN N N 119.27 0.03 1 734 76 76 ASN ND2 N 112.78 0.34 1 735 77 77 GLN H H 8.23 0.11 1 736 77 77 GLN HA H 3.78 0.60 1 737 77 77 GLN HB2 H 2.05 0.07 2 738 77 77 GLN HB3 H 1.83 0.02 2 739 77 77 GLN C C 175.64 0.01 1 740 77 77 GLN CA C 56.13 0.03 1 741 77 77 GLN CB C 29.18 0.06 1 742 77 77 GLN CG C 33.42 0.00 1 743 77 77 GLN N N 119.99 0.02 1 744 78 78 PHE H H 8.08 0.00 1 745 78 78 PHE HA H 4.57 0.01 1 746 78 78 PHE HB2 H 3.15 0.01 2 747 78 78 PHE HB3 H 2.90 0.01 2 748 78 78 PHE C C 175.42 0.01 1 749 78 78 PHE CA C 57.53 0.08 1 750 78 78 PHE CB C 39.24 0.15 1 751 78 78 PHE N N 120.01 0.01 1 752 79 79 ASP H H 8.27 0.01 1 753 79 79 ASP HA H 4.62 0.01 1 754 79 79 ASP HB2 H 2.62 0.00 1 755 79 79 ASP HB3 H 2.62 0.00 1 756 79 79 ASP C C 176.20 0.01 1 757 79 79 ASP CA C 54.45 0.04 1 758 79 79 ASP CB C 41.20 0.01 1 759 79 79 ASP N N 121.20 0.01 1 760 80 80 THR H H 8.05 0.01 1 761 80 80 THR HA H 4.32 0.01 1 762 80 80 THR HB H 4.18 0.01 1 763 80 80 THR HG2 H 1.16 0.00 1 764 80 80 THR C C 174.51 0.00 1 765 80 80 THR CA C 61.91 0.11 1 766 80 80 THR CB C 69.93 0.15 1 767 80 80 THR CG2 C 21.48 0.00 1 768 80 80 THR N N 114.33 0.01 1 769 81 81 VAL H H 8.17 0.00 1 770 81 81 VAL HA H 4.15 0.01 1 771 81 81 VAL HB H 2.05 0.00 1 772 81 81 VAL HG1 H 0.89 0.00 2 773 81 81 VAL HG2 H 0.88 0.00 2 774 81 81 VAL C C 176.09 0.00 1 775 81 81 VAL CA C 62.20 0.17 1 776 81 81 VAL CB C 32.60 0.03 1 777 81 81 VAL CG1 C 20.80 0.00 2 778 81 81 VAL CG2 C 20.24 0.00 2 779 81 81 VAL N N 122.63 0.02 1 780 82 82 SER H H 8.40 0.01 1 781 82 82 SER HA H 4.45 0.01 1 782 82 82 SER HB2 H 3.82 0.01 2 783 82 82 SER HB3 H 3.83 0.00 2 784 82 82 SER C C 174.13 0.01 1 785 82 82 SER CA C 58.16 0.03 1 786 82 82 SER CB C 63.80 0.24 1 787 82 82 SER N N 119.64 0.02 1 788 83 83 ASP H H 8.36 0.00 1 789 83 83 ASP HA H 4.58 0.01 1 790 83 83 ASP HB2 H 2.81 0.01 2 791 83 83 ASP HB3 H 3.21 0.01 2 792 83 83 ASP C C 174.85 0.01 1 793 83 83 ASP CA C 54.34 0.05 1 794 83 83 ASP CB C 41.05 0.04 1 795 83 83 ASP CG C 177.04 0.01 1 796 83 83 ASP N N 123.22 0.02 1 797 84 84 ALA H H 7.82 0.01 1 798 84 84 ALA HA H 4.06 0.01 1 799 84 84 ALA HB H 1.27 0.01 1 800 84 84 ALA C C 182.52 0.00 1 801 84 84 ALA CA C 53.85 0.06 1 802 84 84 ALA CB C 20.07 0.07 1 803 84 84 ALA N N 129.06 0.03 1 stop_ save_