data_10015 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignments of a HIV-1 integrase Zn finger domain mutant ; _BMRB_accession_number 10015 _BMRB_flat_file_name bmr10015.str _Entry_type original _Submission_date 2005-12-04 _Accession_date 2005-12-04 _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 Nomura Yusuke . . 2 Masuda Takao . . 3 Kawai Gota . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 170 "13C chemical shifts" 130 "15N chemical shifts" 48 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-07 original author . stop_ _Original_release_date 2007-02-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Analysis of a Mutant of the HIV-1 Integrase Zinc Finger Domain That Forms a Single Conformation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16672276 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nomura Yusuke . . 2 Masuda Takao . . 3 Kawai Gota . . stop_ _Journal_abbreviation 'J. Biochem. (Tokyo)' _Journal_volume 139 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 753 _Page_last 759 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'integrase Zn finger domain mutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'integrase Zn finger domain mutant' $HIV-1_integrase 'ZINC (II) ION' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component diamagnetic 'ZINC (II) ION' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HIV-1_integrase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Y15A _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 55 _Mol_residue_sequence ; FLDGIDKAQEEHEKAHSNWR AMASDFNLPPVVAKEIVASC DKCQLKGEAMHGQVD ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 LEU 3 ASP 4 GLY 5 ILE 6 ASP 7 LYS 8 ALA 9 GLN 10 GLU 11 GLU 12 HIS 13 GLU 14 LYS 15 ALA 16 HIS 17 SER 18 ASN 19 TRP 20 ARG 21 ALA 22 MET 23 ALA 24 SER 25 ASP 26 PHE 27 ASN 28 LEU 29 PRO 30 PRO 31 VAL 32 VAL 33 ALA 34 LYS 35 GLU 36 ILE 37 VAL 38 ALA 39 SER 40 CYS 41 ASP 42 LYS 43 CYS 44 GLN 45 LEU 46 LYS 47 GLY 48 GLU 49 ALA 50 MET 51 HIS 52 GLY 53 GLN 54 VAL 55 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 1K6Y "Crystal Structure Of A Two-Domain Fragment Of Hiv-1 Integrase" 100.00 212 98.18 98.18 3.49e-30 PDB 1WJA "Solution Structure Of The N-Terminal Zn Binding Domain Of Hiv-1 Integrase (D Form), Nmr, Regularized Mean Structure" 85.45 47 97.87 97.87 6.28e-25 PDB 1WJB "Solution Structure Of The N-Terminal Zn Binding Domain Of Hiv-1 Integrase (D Form), Nmr, 40 Structures" 100.00 55 98.18 98.18 3.77e-31 PDB 1WJC "Solution Structure Of The N-Terminal Zn Binding Domain Of Hiv-1 Integrase (E Form), Nmr, Regularized Mean Structure" 85.45 47 97.87 97.87 6.28e-25 PDB 1WJD "Solution Structure Of The N-Terminal Zn Binding Domain Of Hiv-1 Integrase (E Form), Nmr, 38 Structures" 100.00 55 98.18 98.18 3.77e-31 DBJ BAA00993 "pol polyprotein [Human immunodeficiency virus 1]" 100.00 1003 98.18 98.18 9.13e-29 DBJ BAB85751 "Gag-pol fusion polyprotein [Human immunodeficiency virus 1]" 100.00 1434 98.18 98.18 2.15e-28 DBJ BAF34642 "pol polyprotein [HIV-1 vector pNL-DT5R]" 100.00 1003 98.18 98.18 1.11e-28 DBJ BAG31016 "pol polyprotein [Human immunodeficiency virus 1]" 100.00 1003 98.18 98.18 1.53e-28 DBJ BAG31025 "pol polyprotein [Human immunodeficiency virus 1]" 100.00 1003 98.18 98.18 1.32e-28 EMBL CAA06947 "pol polyprotein precursor [Human immunodeficiency virus 1]" 100.00 1006 98.18 98.18 6.52e-29 EMBL CAA77622 "pol polyprotein [Human immunodeficiency virus 1]" 100.00 912 98.18 98.18 8.56e-29 EMBL CAB58981 "POL protein [Human immunodeficiency virus 1]" 100.00 1003 98.18 98.18 1.32e-28 EMBL CBM41433 "polyprotein [HIV-1 M:B 11601408488]" 100.00 276 98.18 98.18 1.09e-29 EMBL CDX10560 "pol polyprotein, integrase region, partial [HIV-1 M:CRF45_cpx/U_1523Hald]" 100.00 280 98.18 98.18 1.54e-29 GB AAA44653 "pol polyprotein, partial [Human immunodeficiency virus 1]" 100.00 1015 98.18 98.18 7.77e-29 GB AAA44988 "pol polyprotein (NH2-terminus uncertain), partial [Human immunodeficiency virus 1]" 100.00 1003 98.18 98.18 1.11e-28 GB AAA83392 "pol polyprotein [Human immunodeficiency virus 1]" 100.00 1003 98.18 98.18 9.68e-29 GB AAB04037 "pol, partial [Human immunodeficiency virus 1]" 100.00 1003 98.18 98.18 1.11e-28 GB AAB47928 "pol polyprotein, partial [Human immunodeficiency virus 1]" 100.00 1003 98.18 98.18 6.49e-29 SP P04587 "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " 100.00 1447 98.18 98.18 2.06e-28 SP P12497 "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " 100.00 1435 98.18 98.18 2.57e-28 SP P20892 "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " 100.00 1434 98.18 98.18 2.44e-28 SP P35963 "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " 100.00 1435 98.18 98.18 2.20e-28 SP Q9QBZ1 "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " 100.00 1434 98.18 98.18 2.56e-28 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Sep 14 14:45:26 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HIV-1_integrase 'human immunodeficiency virus' 11676 Viruses . Lentivirus 'Human immunodeficiency virus 1' 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 $HIV-1_integrase 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_y15a _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 1.8 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $y15a save_ save_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label $y15a save_ save_HBHACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _Sample_label $y15a save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $y15a save_ save_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $y15a save_ save_CBCANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $y15a save_ save_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $y15a save_ save_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $y15a save_ save_HNCACO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label $y15a save_ save_1H-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H-13C_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HBHACONH _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HN(CO)CA _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCANH _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCACO _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH 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 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_IN_Y15A _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N HSQC' '1H-13C HSQC' HBHACONH HNCA HN(CO)CA CBCANH CBCA(CO)NH HNCO HNCACO stop_ loop_ _Sample_label $y15a stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'integrase Zn finger domain mutant' _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 PHE H H 8.492 0.02 1 2 1 1 PHE HA H 4.604 0.02 1 3 1 1 PHE CA C 55.542 0.3 1 4 1 1 PHE CB C 37.001 0.3 1 5 1 1 PHE N N 122.285 0.3 1 6 2 2 LEU H H 8.235 0.02 1 7 2 2 LEU HA H 4.247 0.02 1 8 2 2 LEU HB2 H 1.538 0.02 1 9 2 2 LEU HB3 H 1.538 0.02 1 10 2 2 LEU CA C 52.993 0.3 1 11 2 2 LEU CB C 39.731 0.3 1 12 2 2 LEU N N 122.81 0.3 1 13 3 3 ASP H H 8.101 0.02 1 14 3 3 ASP HA H 4.516 0.02 1 15 3 3 ASP HB2 H 2.648 0.02 1 16 3 3 ASP HB3 H 2.648 0.02 1 17 3 3 ASP CA C 52.155 0.3 1 18 3 3 ASP CB C 38.819 0.3 1 19 3 3 ASP N N 120.242 0.3 1 20 4 4 GLY H H 8.226 0.02 1 21 4 4 GLY HA2 H 3.963 0.02 1 22 4 4 GLY HA3 H 3.963 0.02 1 23 4 4 GLY CA C 43.02 0.3 1 24 4 4 GLY N N 108.27 0.3 1 25 5 5 ILE H H 7.874 0.02 1 26 5 5 ILE HA H 3.965 0.02 1 27 5 5 ILE HB H 1.798 0.02 1 28 5 5 ILE CA C 58.229 0.3 1 29 5 5 ILE CB C 36.3 0.3 1 30 5 5 ILE N N 119.531 0.3 1 31 6 6 ASP H H 8.293 0.02 1 32 6 6 ASP HA H 4.391 0.02 1 33 6 6 ASP HB2 H 2.676 0.02 1 34 6 6 ASP HB3 H 2.676 0.02 1 35 6 6 ASP C C 176.728 0.3 1 36 6 6 ASP CA C 54.99 0.3 1 37 6 6 ASP CB C 37.448 0.3 1 38 6 6 ASP N N 118.987 0.3 1 39 7 7 LYS H H 7.648 0.02 1 40 7 7 LYS HA H 3.965 0.02 1 41 7 7 LYS HB2 H 1.767 0.02 1 42 7 7 LYS HB3 H 1.767 0.02 1 43 7 7 LYS C C 176.247 0.3 1 44 7 7 LYS CA C 55.886 0.3 1 45 7 7 LYS CB C 29.781 0.3 1 46 7 7 LYS N N 119.443 0.3 1 47 8 8 ALA H H 7.849 0.02 1 48 8 8 ALA HA H 2.982 0.02 1 49 8 8 ALA HB H 1.053 0.02 1 50 8 8 ALA C C 176.893 0.3 1 51 8 8 ALA CA C 52.383 0.3 1 52 8 8 ALA CB C 16.561 0.3 1 53 8 8 ALA N N 123.655 0.3 1 54 9 9 GLN H H 8.389 0.02 1 55 9 9 GLN HA H 3.774 0.02 1 56 9 9 GLN HB2 H 2.181 0.02 2 57 9 9 GLN HB3 H 2.079 0.02 2 58 9 9 GLN HE21 H 7.4 0.02 1 59 9 9 GLN HE22 H 6.887 0.02 1 60 9 9 GLN C C 176.138 0.3 1 61 9 9 GLN CA C 57.402 0.3 1 62 9 9 GLN CB C 26.192 0.3 1 63 9 9 GLN N N 117.127 0.3 1 64 9 9 GLN NE2 N 111.169 0.3 1 65 10 10 GLU H H 7.863 0.02 1 66 10 10 GLU HA H 3.981 0.02 1 67 10 10 GLU HB2 H 2.091 0.02 1 68 10 10 GLU HB3 H 2.091 0.02 1 69 10 10 GLU C C 176.711 0.3 1 70 10 10 GLU CA C 56.611 0.3 1 71 10 10 GLU CB C 27.117 0.3 1 72 10 10 GLU N N 119.47 0.3 1 73 11 11 GLU H H 8.046 0.02 1 74 11 11 GLU HA H 4.089 0.02 1 75 11 11 GLU HB2 H 2.064 0.02 1 76 11 11 GLU HB3 H 2.064 0.02 1 77 11 11 GLU C C 177.094 0.3 1 78 11 11 GLU CA C 56.318 0.3 1 79 11 11 GLU CB C 26.968 0.3 1 80 11 11 GLU N N 119.281 0.3 1 81 12 12 HIS H H 9.056 0.02 1 82 12 12 HIS HA H 3.584 0.02 1 83 12 12 HIS HB2 H 3.148 0.02 1 84 12 12 HIS HB3 H 3.148 0.02 1 85 12 12 HIS HD1 H 11.738 0.02 1 86 12 12 HIS C C 173.475 0.3 1 87 12 12 HIS CA C 57.962 0.3 1 88 12 12 HIS CB C 25.411 0.3 1 89 12 12 HIS N N 120.089 0.3 1 90 12 12 HIS ND1 N 171.032 0.3 1 91 13 13 GLU H H 7.878 0.02 1 92 13 13 GLU HA H 3.617 0.02 1 93 13 13 GLU HB2 H 2.067 0.02 1 94 13 13 GLU HB3 H 2.067 0.02 1 95 13 13 GLU C C 174.313 0.3 1 96 13 13 GLU CA C 56.074 0.3 1 97 13 13 GLU CB C 27.006 0.3 1 98 13 13 GLU N N 116.149 0.3 1 99 14 14 LYS H H 6.998 0.02 1 100 14 14 LYS HA H 4.149 0.02 1 101 14 14 LYS HB2 H 1.828 0.02 1 102 14 14 LYS HB3 H 1.828 0.02 1 103 14 14 LYS C C 175.411 0.3 1 104 14 14 LYS CA C 56.195 0.3 1 105 14 14 LYS CB C 30.9 0.3 1 106 14 14 LYS N N 114.193 0.3 1 107 15 15 ALA H H 8.053 0.02 1 108 15 15 ALA HA H 4.517 0.02 1 109 15 15 ALA HB H 1.295 0.02 1 110 15 15 ALA C C 174.685 0.3 1 111 15 15 ALA CA C 49.889 0.3 1 112 15 15 ALA CB C 18.357 0.3 1 113 15 15 ALA N N 119.013 0.3 1 114 16 16 HIS H H 8.521 0.02 1 115 16 16 HIS HA H 1.929 0.02 1 116 16 16 HIS HB2 H 2.824 0.02 1 117 16 16 HIS HB3 H 2.824 0.02 1 118 16 16 HIS C C 171.683 0.3 1 119 16 16 HIS CA C 54.317 0.3 1 120 16 16 HIS CB C 25.205 0.3 1 121 16 16 HIS N N 116.755 0.3 1 122 17 17 SER H H 6.855 0.02 1 123 17 17 SER HA H 4.262 0.02 1 124 17 17 SER HB2 H 3.974 0.02 2 125 17 17 SER HB3 H 3.747 0.02 2 126 17 17 SER C C 171.174 0.3 1 127 17 17 SER CA C 56.062 0.3 1 128 17 17 SER CB C 60.987 0.3 1 129 17 17 SER N N 110.84 0.3 1 130 18 18 ASN H H 8.414 0.02 1 131 18 18 ASN HA H 4.759 0.02 1 132 18 18 ASN HB2 H 3.291 0.02 2 133 18 18 ASN HB3 H 2.985 0.02 2 134 18 18 ASN C C 173.479 0.3 1 135 18 18 ASN CA C 50.345 0.3 1 136 18 18 ASN CB C 36.732 0.3 1 137 18 18 ASN N N 119.223 0.3 1 138 19 19 TRP H H 8.969 0.02 1 139 19 19 TRP HA H 4.089 0.02 1 140 19 19 TRP HB2 H 3.15 0.02 1 141 19 19 TRP HB3 H 3.15 0.02 1 142 19 19 TRP C C 174.806 0.3 1 143 19 19 TRP CA C 57.91 0.3 1 144 19 19 TRP CB C 25.653 0.3 1 145 19 19 TRP N N 117.387 0.3 1 146 20 20 ARG H H 6.875 0.02 1 147 20 20 ARG HA H 3.198 0.02 1 148 20 20 ARG HB2 H 1.186 0.02 1 149 20 20 ARG HB3 H 1.186 0.02 1 150 20 20 ARG C C 176.861 0.3 1 151 20 20 ARG CA C 57.292 0.3 1 152 20 20 ARG CB C 26.872 0.3 1 153 20 20 ARG N N 122.892 0.3 1 154 21 21 ALA H H 7.662 0.02 1 155 21 21 ALA HA H 4.048 0.02 1 156 21 21 ALA HB H 1.393 0.02 1 157 21 21 ALA C C 176.854 0.3 1 158 21 21 ALA CA C 52.043 0.3 1 159 21 21 ALA CB C 15.583 0.3 1 160 21 21 ALA N N 123.282 0.3 1 161 22 22 MET H H 7.891 0.02 1 162 22 22 MET HA H 4.357 0.02 1 163 22 22 MET HB2 H 2.475 0.02 2 164 22 22 MET HB3 H 2.343 0.02 2 165 22 22 MET C C 176.333 0.3 1 166 22 22 MET CA C 57.319 0.3 1 167 22 22 MET CB C 32.455 0.3 1 168 22 22 MET N N 114.717 0.3 1 169 23 23 ALA H H 8.781 0.02 1 170 23 23 ALA HA H 4.141 0.02 1 171 23 23 ALA HB H 1.623 0.02 1 172 23 23 ALA C C 177.434 0.3 1 173 23 23 ALA CA C 53.549 0.3 1 174 23 23 ALA CB C 15.264 0.3 1 175 23 23 ALA N N 119.859 0.3 1 176 24 24 SER H H 7.526 0.02 1 177 24 24 SER HA H 4.308 0.02 1 178 24 24 SER HB2 H 3.883 0.02 1 179 24 24 SER HB3 H 3.883 0.02 1 180 24 24 SER C C 174.776 0.3 1 181 24 24 SER CA C 58.384 0.3 1 182 24 24 SER CB C 60.943 0.3 1 183 24 24 SER N N 109.458 0.3 1 184 25 25 ASP H H 8.846 0.02 1 185 25 25 ASP HA H 4.139 0.02 1 186 25 25 ASP HB2 H 2.365 0.02 1 187 25 25 ASP HB3 H 2.365 0.02 1 188 25 25 ASP C C 175.428 0.3 1 189 25 25 ASP CA C 54.725 0.3 1 190 25 25 ASP CB C 37.773 0.3 1 191 25 25 ASP N N 120.232 0.3 1 192 26 26 PHE H H 7.911 0.02 1 193 26 26 PHE HA H 4.679 0.02 1 194 26 26 PHE HB2 H 3.414 0.02 2 195 26 26 PHE HB3 H 2.74 0.02 2 196 26 26 PHE C C 171.747 0.3 1 197 26 26 PHE CA C 55.019 0.3 1 198 26 26 PHE CB C 36.105 0.3 1 199 26 26 PHE N N 112.821 0.3 1 200 27 27 ASN H H 7.389 0.02 1 201 27 27 ASN HA H 4.482 0.02 1 202 27 27 ASN HB2 H 3.155 0.02 2 203 27 27 ASN HB3 H 2.72 0.02 2 204 27 27 ASN C C 171.85 0.3 1 205 27 27 ASN CA C 51.793 0.3 1 206 27 27 ASN CB C 34.573 0.3 1 207 27 27 ASN N N 117.602 0.3 1 208 28 28 LEU H H 8.086 0.02 1 209 28 28 LEU CA C 48.584 0.3 1 210 28 28 LEU CB C 42.107 0.3 1 211 28 28 LEU N N 114.8 0.3 1 212 30 30 PRO HA H 3.997 0.02 1 213 30 30 PRO HB2 H 1.891 0.02 1 214 30 30 PRO HB3 H 1.891 0.02 1 215 30 30 PRO C C 174.779 0.3 1 216 30 30 PRO CA C 64.26 0.3 1 217 30 30 PRO CB C 29.703 0.3 1 218 31 31 VAL H H 8.368 0.02 1 219 31 31 VAL HA H 3.734 0.02 1 220 31 31 VAL HB H 2.127 0.02 1 221 31 31 VAL C C 174.915 0.3 1 222 31 31 VAL CA C 62.973 0.3 1 223 31 31 VAL CB C 29.24 0.3 1 224 31 31 VAL N N 112.588 0.3 1 225 32 32 VAL H H 7.175 0.02 1 226 32 32 VAL HA H 3.713 0.02 1 227 32 32 VAL HB H 2.1 0.02 1 228 32 32 VAL C C 174.169 0.3 1 229 32 32 VAL CA C 63.075 0.3 1 230 32 32 VAL CB C 29.339 0.3 1 231 32 32 VAL N N 119.781 0.3 1 232 33 33 ALA H H 7.571 0.02 1 233 33 33 ALA HA H 3.887 0.02 1 234 33 33 ALA HB H 1.78 0.02 1 235 33 33 ALA C C 176.744 0.3 1 236 33 33 ALA CA C 53.297 0.3 1 237 33 33 ALA CB C 17.466 0.3 1 238 33 33 ALA N N 121.227 0.3 1 239 34 34 LYS H H 8.766 0.02 1 240 34 34 LYS HA H 3.682 0.02 1 241 34 34 LYS HB2 H 2.099 0.02 1 242 34 34 LYS HB3 H 2.099 0.02 1 243 34 34 LYS C C 176.53 0.3 1 244 34 34 LYS CA C 57.431 0.3 1 245 34 34 LYS CB C 30.506 0.3 1 246 34 34 LYS N N 114.164 0.3 1 247 35 35 GLU H H 7.242 0.02 1 248 35 35 GLU HA H 4.107 0.02 1 249 35 35 GLU HB2 H 2.044 0.02 1 250 35 35 GLU HB3 H 2.044 0.02 1 251 35 35 GLU C C 176.33 0.3 1 252 35 35 GLU CA C 55.544 0.3 1 253 35 35 GLU CB C 26.541 0.3 1 254 35 35 GLU N N 120.941 0.3 1 255 36 36 ILE H H 7.52 0.02 1 256 36 36 ILE HA H 3.414 0.02 1 257 36 36 ILE HB H 1.838 0.02 1 258 36 36 ILE C C 175.482 0.3 1 259 36 36 ILE CA C 63.103 0.3 1 260 36 36 ILE CB C 35.205 0.3 1 261 36 36 ILE N N 120.175 0.3 1 262 37 37 VAL H H 6.829 0.02 1 263 37 37 VAL HA H 3.061 0.02 1 264 37 37 VAL HB H 2.066 0.02 1 265 37 37 VAL C C 175.731 0.3 1 266 37 37 VAL CA C 64.351 0.3 1 267 37 37 VAL CB C 29.41 0.3 1 268 37 37 VAL N N 117.439 0.3 1 269 38 38 ALA H H 8.289 0.02 1 270 38 38 ALA HA H 4.043 0.02 1 271 38 38 ALA HB H 1.349 0.02 1 272 38 38 ALA C C 176.453 0.3 1 273 38 38 ALA CA C 52.044 0.3 1 274 38 38 ALA CB C 16.018 0.3 1 275 38 38 ALA N N 120.323 0.3 1 276 39 39 SER H H 7.434 0.02 1 277 39 39 SER HA H 4.304 0.02 1 278 39 39 SER HB2 H 3.928 0.02 1 279 39 39 SER HB3 H 3.928 0.02 1 280 39 39 SER C C 170.279 0.3 1 281 39 39 SER CA C 56.048 0.3 1 282 39 39 SER CB C 61.138 0.3 1 283 39 39 SER N N 109.851 0.3 1 284 40 40 CYS H H 7.527 0.02 1 285 40 40 CYS HA H 4.494 0.02 1 286 40 40 CYS HB2 H 3.564 0.02 2 287 40 40 CYS HB3 H 2.908 0.02 2 288 40 40 CYS C C 173.37 0.3 1 289 40 40 CYS CA C 56.12 0.3 1 290 40 40 CYS CB C 26.063 0.3 1 291 40 40 CYS N N 124.94 0.3 1 292 41 41 ASP H H 9.085 0.02 1 293 41 41 ASP HA H 4.343 0.02 1 294 41 41 ASP HB2 H 2.733 0.02 1 295 41 41 ASP HB3 H 2.733 0.02 1 296 41 41 ASP C C 175.326 0.3 1 297 41 41 ASP CA C 54.973 0.3 1 298 41 41 ASP CB C 38.2 0.3 1 299 41 41 ASP N N 129.633 0.3 1 300 42 42 LYS H H 8.41 0.02 1 301 42 42 LYS HA H 4.149 0.02 1 302 42 42 LYS HB2 H 1.626 0.02 1 303 42 42 LYS HB3 H 1.626 0.02 1 304 42 42 LYS C C 176.978 0.3 1 305 42 42 LYS CA C 56.308 0.3 1 306 42 42 LYS CB C 30.776 0.3 1 307 42 42 LYS N N 120.801 0.3 1 308 43 43 CYS H H 8.568 0.02 1 309 43 43 CYS HA H 4.189 0.02 1 310 43 43 CYS HB2 H 3.083 0.02 1 311 43 43 CYS HB3 H 3.083 0.02 1 312 43 43 CYS C C 174.545 0.3 1 313 43 43 CYS CA C 61.787 0.3 1 314 43 43 CYS CB C 27.158 0.3 1 315 43 43 CYS N N 120.67 0.3 1 316 44 44 GLN H H 8.091 0.02 1 317 44 44 GLN HA H 4.186 0.02 1 318 44 44 GLN HB2 H 2.119 0.02 1 319 44 44 GLN HB3 H 2.119 0.02 1 320 44 44 GLN HE21 H 7.326 0.3 1 321 44 44 GLN HE22 H 6.921 0.3 1 322 44 44 GLN C C 174.525 0.3 1 323 44 44 GLN CA C 54.44 0.3 1 324 44 44 GLN CB C 26.333 0.3 1 325 44 44 GLN N N 118.128 0.3 1 326 44 44 GLN NE2 N 113.162 0.3 1 327 45 45 LEU H H 7.863 0.02 1 328 45 45 LEU HA H 4.273 0.02 1 329 45 45 LEU HB2 H 1.708 0.02 1 330 45 45 LEU HB3 H 1.708 0.02 1 331 45 45 LEU C C 175.52 0.3 1 332 45 45 LEU CA C 53.447 0.3 1 333 45 45 LEU CB C 39.568 0.3 1 334 45 45 LEU N N 120.219 0.3 1 335 46 46 LYS H H 8.011 0.02 1 336 46 46 LYS HA H 4.298 0.02 1 337 46 46 LYS HB2 H 1.88 0.02 1 338 46 46 LYS HB3 H 1.88 0.02 1 339 46 46 LYS C C 175.029 0.3 1 340 46 46 LYS CA C 54.333 0.3 1 341 46 46 LYS CB C 30.763 0.3 1 342 46 46 LYS N N 120.228 0.3 1 343 47 47 GLY H H 8.236 0.02 1 344 47 47 GLY HA2 H 3.962 0.02 1 345 47 47 GLY HA3 H 3.962 0.02 1 346 47 47 GLY C C 172.125 0.3 1 347 47 47 GLY CA C 43.507 0.3 1 348 47 47 GLY N N 108.312 0.3 1 stop_ save_