data_7384 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Human Immunodificiency Virus Type-2 Nucleocapsid Protein ; _BMRB_accession_number 7384 _BMRB_flat_file_name bmr7384.str _Entry_type original _Submission_date 2007-03-21 _Accession_date 2007-04-20 _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 Matsui T. . . 2 Kodera Y. . . 3 Tanaka T. . . 4 Endoh H. . . 5 Tanaka H. . . 6 Miyauchi E. . . 7 Komatsu H. . . 8 Kohno T. . . 9 Maeda T. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 276 "13C chemical shifts" 163 "15N chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-14 original author . stop_ _Original_release_date 2008-08-14 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural role of the secondary active domain of HIV-2 NCp8 in multi-functionality.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17511966 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Matsui Takashi . . 2 Kodera Yoshio . . 3 Miyauchi Emi . . 4 Tanaka Hidekazu . . 5 Endoh Hiroshi . . 6 Komatsu Hiroyoshi . . 7 Tanaka Takeshi . . 8 Kohno Toshiyuki . . 9 Maeda Tadakazu . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_name_full 'Biochemical and Biophysical Research Communications' _Journal_volume 358 _Journal_issue 3 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 673 _Page_last 678 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Gag_polyprotein_(Pr55Gag) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Gag_polyprotein_(Pr55Gag) $Gag_polyprotein_(Pr55Gag) 'ZINC 1' $ZN 'ZINC 2' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; _struct_conn.id _struct_conn.conn_type_id _struct_conn.ndb_PDB_id _struct_conn.ndb_ptnr1_mod_name _struct_conn.ndb_ptnr1_replaced_atom _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.ndb_ptnr1_label_alt_loc _struct_conn.ndb_ptnr1_label_ins_code _struct_conn.ndb_ptnr1_standard_comp_id _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.ndb_ptnr2_label_alt_loc _struct_conn.ndb_ptnr2_label_ins_code _struct_conn.ptnr1_auth_asym_id _struct_conn.ptnr1_auth_comp_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr2_auth_asym_id _struct_conn.ptnr2_auth_comp_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_symmetry _struct_conn.ndb_ptnr3_label_atom_id _struct_conn.ndb_ptnr3_label_seq_id _struct_conn.ndb_ptnr3_label_comp_id _struct_conn.ndb_ptnr3_label_asym_id _struct_conn.ndb_ptnr3_label_alt_loc _struct_conn.ndb_ptnr3_label_ins_code _struct_conn.details disulf1 disulf ? ? ? A CYS 9 SG ? ? ? 1_555 A CYS 22 SG ? ? A CYS 9 A CYS 22 1_555 ? ? ? ? ? ? ? disulf2 disulf ? ? ? A CYS 12 SG ? ? ? 1_555 A CYS 22 SG ? ? A CYS 12 A CYS 22 1_555 ? ? ? ? ? ? ? disulf3 disulf ? ? ? A CYS 30 SG ? ? ? 1_555 A CYS 33 SG ? ? A CYS 30 A CYS 33 1_555 ? ? ? ? ? ? ? disulf4 disulf ? ? ? A CYS 33 SG ? ? ? 1_555 A CYS 43 SG ? ? A CYS 33 A CYS 43 1_555 ? ? ? ? ? ? ? covale1 covale ? ? ? B ZN . ZN ? ? ? 1_555 A CYS 9 SG ? ? A ZN 50 A CYS 9 1_555 ? ? ? ? ? ? ? covale2 covale ? ? ? B ZN . ZN ? ? ? 1_555 A CYS 12 SG ? ? A ZN 50 A CYS 12 1_555 ? ? ? ? ? ? ? covale3 covale ? ? ? B ZN . ZN ? ? ? 1_555 A HIS 17 NE2 ? ? A ZN 50 A HIS 17 1_555 ? ? ? ? ? ? ? covale4 covale ? ? ? B ZN . ZN ? ? ? 1_555 A CYS 22 SG ? ? A ZN 50 A CYS 22 1_555 ? ? ? ? ? ? ? covale5 covale ? ? ? C ZN . ZN ? ? ? 1_555 A CYS 30 SG ? ? A ZN 51 A CYS 30 1_555 ? ? ? ? ? ? ? covale6 covale ? ? ? C ZN . ZN ? ? ? 1_555 A CYS 33 SG ? ? A ZN 51 A CYS 33 1_555 ? ? ? ? ? ? ? covale7 covale ? ? ? C ZN . ZN ? ? ? 1_555 A HIS 38 NE2 ? ? A ZN 51 A HIS 38 1_555 ? ? ? ? ? ? ? covale8 covale ? ? ? C ZN . ZN ? ? ? 1_555 A CYS 43 SG ? ? A ZN 51 A CYS 43 1_555 ? ? ? ? ? ? ? ; save_ ######################## # Monomeric polymers # ######################## save_Gag_polyprotein_(Pr55Gag) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Gag_polyprotein_(Pr55Gag) _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; AQQRKVIRCWNCGKEGHSAR QCRAPRRQGCWKCGKTGHVM AKCPERQAG ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLN 3 GLN 4 ARG 5 LYS 6 VAL 7 ILE 8 ARG 9 CYS 10 TRP 11 ASN 12 CYS 13 GLY 14 LYS 15 GLU 16 GLY 17 HIS 18 SER 19 ALA 20 ARG 21 GLN 22 CYS 23 ARG 24 ALA 25 PRO 26 ARG 27 ARG 28 GLN 29 GLY 30 CYS 31 TRP 32 LYS 33 CYS 34 GLY 35 LYS 36 THR 37 GLY 38 HIS 39 VAL 40 MET 41 ALA 42 LYS 43 CYS 44 PRO 45 GLU 46 ARG 47 GLN 48 ALA 49 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 Fri Oct 7 14:15:35 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 _Strain $Gag_polyprotein_(Pr55Gag) HIV-2 11709 Viruses . Lentivirus 'Human immunodeficiency virus 2' 'isolate Ghana-1 subtype A' 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 $Gag_polyprotein_(Pr55Gag) 'recombinant technology' bacteria . . 'BL21 (DE3)' . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.5mM 13C,15N-labeled Protein; 3.2mM ZnCl2; 90% H2O, 10%D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Gag_polyprotein_(Pr55Gag) 1.5 mM '[U-13C; U-15N]' ZnCl2 3.2 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.5mM 13C,15N-labeled Protein; 3.2mM ZnCl2; 90% H2O, 10%D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Gag_polyprotein_(Pr55Gag) 1.5 mM '[U-13C; U-15N]' ZnCl2 3.2 mM . D2O 99.96 % . stop_ save_ ############################ # Computer software used # ############################ save_ANSIG _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Vendor _Address _Electronic_address 'Kraulis, P.J.' . . stop_ loop_ _Task collection stop_ _Details . save_ save_AZARA _Saveframe_category software _Name AZARA _Version 2.7 loop_ _Vendor _Address _Electronic_address 'Boucher, W.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.9.9 loop_ _Vendor _Address _Electronic_address 'PARDI, A.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH2 _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.9.9 loop_ _Vendor _Address _Electronic_address 'PARDI, A.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_1 save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_2 save_ save_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_2D_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_2 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' . . . pH 5.8 . pH pressure 1 . atm temperature 288 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 $citations $citations DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $citations $citations DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 $citations $citations stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 3D_13C-separated_NOESY 3D_15N-separated_NOESY '2D NOESY' HNHA '2D TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Gag_polyprotein_(Pr55Gag) _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 ALA HA H 4.1 0.05 1 2 1 1 ALA HB H 1.5 0.05 1 3 1 1 ALA CA C 51.7 0.5 1 4 1 1 ALA CB C 19.4 0.5 1 5 2 2 GLN H H 8.76 0.05 1 6 2 2 GLN N N 120.1 0.2 1 7 3 3 GLN H H 8.72 0.05 1 8 3 3 GLN HA H 4.33 0.05 1 9 3 3 GLN HB2 H 1.97 0.05 2 10 3 3 GLN HB3 H 2.05 0.05 2 11 3 3 GLN HE21 H 6.95 0.05 2 12 3 3 GLN HE22 H 6.95 0.05 2 13 3 3 GLN HG2 H 2.36 0.05 2 14 3 3 GLN HG3 H 2.36 0.05 2 15 3 3 GLN CA C 55.7 0.5 1 16 3 3 GLN N N 123.4 0.2 1 17 3 3 GLN NE2 N 112.8 0.2 1 18 4 4 ARG H H 8.58 0.05 1 19 4 4 ARG HA H 4.28 0.05 1 20 4 4 ARG HB2 H 1.75 0.05 2 21 4 4 ARG HB3 H 1.75 0.05 2 22 4 4 ARG HD2 H 3.17 0.05 2 23 4 4 ARG HD3 H 3.17 0.05 2 24 4 4 ARG HG2 H 1.59 0.05 2 25 4 4 ARG HG3 H 1.59 0.05 2 26 4 4 ARG CA C 56.2 0.5 1 27 4 4 ARG CB C 30.9 0.5 1 28 4 4 ARG CD C 43.3 0.5 1 29 4 4 ARG N N 123.8 0.2 1 30 5 5 LYS H H 8.53 0.05 1 31 5 5 LYS HA H 4.31 0.05 1 32 5 5 LYS HB2 H 1.73 0.05 2 33 5 5 LYS HB3 H 1.73 0.05 2 34 5 5 LYS HD2 H 1.68 0.05 2 35 5 5 LYS HD3 H 1.68 0.05 2 36 5 5 LYS HE2 H 2.97 0.05 2 37 5 5 LYS HE3 H 2.97 0.05 2 38 5 5 LYS HG2 H 1.35 0.05 2 39 5 5 LYS HG3 H 1.42 0.05 2 40 5 5 LYS C C 176.3 0.5 1 41 5 5 LYS CA C 56.2 0.5 1 42 5 5 LYS CB C 33 0.5 1 43 5 5 LYS CD C 29 0.5 1 44 5 5 LYS CE C 42.2 0.5 1 45 5 5 LYS CG C 24.8 0.5 1 46 5 5 LYS N N 124.4 0.2 1 47 6 6 VAL H H 8.34 0.05 1 48 6 6 VAL HA H 4.09 0.05 1 49 6 6 VAL HB H 1.91 0.05 1 50 6 6 VAL HG1 H 0.82 0.05 2 51 6 6 VAL HG2 H 0.88 0.05 2 52 6 6 VAL C C 175.8 0.5 1 53 6 6 VAL CA C 62 0.5 1 54 6 6 VAL CB C 33 0.5 1 55 6 6 VAL CG1 C 20.9 0.5 2 56 6 6 VAL CG2 C 20.9 0.5 2 57 6 6 VAL N N 124 0.2 1 58 7 7 ILE H H 8.63 0.05 1 59 7 7 ILE HA H 4.09 0.05 1 60 7 7 ILE HB H 1.62 0.05 1 61 7 7 ILE HD1 H 0.77 0.05 1 62 7 7 ILE HG12 H 1.07 0.05 2 63 7 7 ILE HG13 H 0.67 0.05 2 64 7 7 ILE HG2 H 1.34 0.05 1 65 7 7 ILE C C 174.3 0.5 1 66 7 7 ILE CA C 60.5 0.5 1 67 7 7 ILE CB C 38.8 0.5 1 68 7 7 ILE CD1 C 12.9 0.5 1 69 7 7 ILE CG1 C 27.2 0.5 1 70 7 7 ILE CG2 C 16.8 0.5 1 71 7 7 ILE N N 127.8 0.2 1 72 8 8 ARG H H 8.32 0.05 1 73 8 8 ARG HA H 4.5 0.05 1 74 8 8 ARG HB2 H 1.43 0.05 2 75 8 8 ARG HB3 H 1.43 0.05 2 76 8 8 ARG HD2 H 2.96 0.05 2 77 8 8 ARG HD3 H 3.01 0.05 2 78 8 8 ARG HE H 7.18 0.2 1 79 8 8 ARG HG2 H 1.15 0.05 2 80 8 8 ARG HG3 H 1.15 0.05 2 81 8 8 ARG C C 174.7 0.5 1 82 8 8 ARG CA C 54.4 0.5 1 83 8 8 ARG CB C 32.8 0.5 1 84 8 8 ARG CD C 42.9 0.5 1 85 8 8 ARG CG C 27.5 0.5 1 86 8 8 ARG N N 125.7 0.2 1 87 9 9 CYS H H 8.35 0.05 1 88 9 9 CYS HA H 4.07 0.05 1 89 9 9 CYS HB2 H 1.82 0.05 1 90 9 9 CYS HB3 H 2.74 0.05 1 91 9 9 CYS C C 178.6 0.5 1 92 9 9 CYS CA C 59.6 0.5 1 93 9 9 CYS CB C 30.1 0.5 1 94 9 9 CYS N N 129.3 0.2 1 95 10 10 TRP H H 8.64 0.05 1 96 10 10 TRP HA H 4.47 0.05 1 97 10 10 TRP HB2 H 3.28 0.05 2 98 10 10 TRP HB3 H 3.38 0.05 2 99 10 10 TRP HD1 H 7.26 0.05 1 100 10 10 TRP HE1 H 10.01 0.05 1 101 10 10 TRP C C 176.9 0.5 1 102 10 10 TRP CA C 59.2 0.5 1 103 10 10 TRP CB C 29.8 0.5 1 104 10 10 TRP N N 129.3 0.2 1 105 10 10 TRP NE1 N 129.4 0.2 1 106 11 11 ASN H H 9.31 0.05 1 107 11 11 ASN HA H 4.4 0.05 1 108 11 11 ASN HB2 H 2.16 0.05 2 109 11 11 ASN HB3 H 3.06 0.05 2 110 11 11 ASN HD21 H 6.73 0.05 2 111 11 11 ASN HD22 H 8.45 0.05 2 112 11 11 ASN C C 175.9 0.5 1 113 11 11 ASN CA C 57.3 0.5 1 114 11 11 ASN CB C 39.9 0.5 1 115 11 11 ASN N N 121.4 0.2 1 116 11 11 ASN ND2 N 118 0.2 1 117 12 12 CYS H H 8.92 0.05 1 118 12 12 CYS HA H 4.92 0.05 1 119 12 12 CYS HB2 H 2.45 0.05 1 120 12 12 CYS HB3 H 3.25 0.05 1 121 12 12 CYS C C 176.6 0.5 1 122 12 12 CYS CA C 58.6 0.5 1 123 12 12 CYS CB C 32.3 0.5 1 124 12 12 CYS N N 117.4 0.2 1 125 13 13 GLY H H 7.91 0.05 1 126 13 13 GLY HA2 H 3.67 0.05 2 127 13 13 GLY HA3 H 3.96 0.05 2 128 13 13 GLY C C 174.1 0.5 1 129 13 13 GLY CA C 46.1 0.5 1 130 13 13 GLY N N 113.8 0.2 1 131 14 14 LYS H H 8.16 0.05 1 132 14 14 LYS HA H 4.39 0.05 1 133 14 14 LYS HB2 H 1.78 0.05 2 134 14 14 LYS HB3 H 1.89 0.05 2 135 14 14 LYS HD2 H 1.74 0.05 2 136 14 14 LYS HD3 H 1.74 0.05 2 137 14 14 LYS HE2 H 3.02 0.05 2 138 14 14 LYS HE3 H 3.02 0.05 2 139 14 14 LYS HG2 H 1.45 0.05 2 140 14 14 LYS HG3 H 1.6 0.05 2 141 14 14 LYS C C 175.9 0.5 1 142 14 14 LYS CA C 56.2 0.5 1 143 14 14 LYS CB C 33.8 0.5 1 144 14 14 LYS CD C 28.9 0.5 1 145 14 14 LYS CE C 42.5 0.5 1 146 14 14 LYS CG C 25.9 0.5 1 147 14 14 LYS N N 121.6 0.2 1 148 15 15 GLU H H 8.5 0.05 1 149 15 15 GLU HA H 4.61 0.05 1 150 15 15 GLU HB2 H 1.9 0.05 2 151 15 15 GLU HB3 H 1.9 0.05 2 152 15 15 GLU HG2 H 2.07 0.05 2 153 15 15 GLU HG3 H 2.29 0.05 2 154 15 15 GLU C C 178.9 0.5 1 155 15 15 GLU CA C 56.1 0.5 1 156 15 15 GLU CB C 30.9 0.5 1 157 15 15 GLU CG C 36.9 0.5 1 158 15 15 GLU N N 118.4 0.2 1 159 16 16 GLY H H 8.8 0.05 1 160 16 16 GLY HA2 H 3.69 0.05 2 161 16 16 GLY HA3 H 4.48 0.05 2 162 16 16 GLY C C 173.9 0.5 1 163 16 16 GLY CA C 45.7 0.5 1 164 16 16 GLY N N 107.7 0.2 1 165 17 17 HIS H H 7.15 0.05 1 166 17 17 HIS HA H 4.7 0.05 1 167 17 17 HIS HB2 H 3.14 0.05 2 168 17 17 HIS HB3 H 3.14 0.05 2 169 17 17 HIS HD2 H 7.05 0.05 1 170 17 17 HIS C C 170.7 0.5 1 171 17 17 HIS CA C 55.4 0.5 1 172 17 17 HIS CB C 30 0.5 1 173 17 17 HIS N N 113.9 0.2 1 174 18 18 SER H H 8.46 0.05 1 175 18 18 SER HA H 4.79 0.05 1 176 18 18 SER HB2 H 3.84 0.05 1 177 18 18 SER HB3 H 4.14 0.05 1 178 18 18 SER C C 176.4 0.5 1 179 18 18 SER CA C 55.9 0.5 1 180 18 18 SER CB C 66.5 0.5 1 181 18 18 SER N N 112.1 0.2 1 182 19 19 ALA H H 9.03 0.05 1 183 19 19 ALA HA H 4.69 0.05 1 184 19 19 ALA HB H 1.22 0.05 1 185 19 19 ALA C C 180.6 0.5 1 186 19 19 ALA CA C 56.2 0.5 1 187 19 19 ALA CB C 18.4 0.5 1 188 19 19 ALA N N 124.5 0.2 1 189 20 20 ARG H H 8.27 0.05 1 190 20 20 ARG HA H 4.09 0.05 1 191 20 20 ARG HB2 H 1.82 0.05 2 192 20 20 ARG HB3 H 1.82 0.05 2 193 20 20 ARG HD2 H 3.21 0.05 2 194 20 20 ARG HD3 H 3.21 0.05 2 195 20 20 ARG HG2 H 1.66 0.05 2 196 20 20 ARG HG3 H 1.66 0.05 2 197 20 20 ARG C C 177.5 0.5 1 198 20 20 ARG CA C 58.5 0.5 1 199 20 20 ARG CB C 29.9 0.5 1 200 20 20 ARG CD C 43.2 0.5 1 201 20 20 ARG CG C 27.3 0.5 1 202 20 20 ARG N N 116.7 0.2 1 203 21 21 GLN H H 7.81 0.05 1 204 21 21 GLN HA H 4.37 0.05 1 205 21 21 GLN HB2 H 2.24 0.05 2 206 21 21 GLN HB3 H 2.24 0.05 2 207 21 21 GLN HE21 H 6.94 0.05 2 208 21 21 GLN HE22 H 7.67 0.05 2 209 21 21 GLN HG2 H 2.25 0.05 2 210 21 21 GLN HG3 H 2.4 0.05 2 211 21 21 GLN C C 175.4 0.5 1 212 21 21 GLN CA C 55.1 0.5 1 213 21 21 GLN CB C 31.3 0.5 1 214 21 21 GLN CG C 34.5 0.5 1 215 21 21 GLN N N 116.2 0.2 1 216 21 21 GLN NE2 N 112.8 0.2 1 217 22 22 CYS H H 7.51 0.05 1 218 22 22 CYS HA H 3.64 0.05 1 219 22 22 CYS HB2 H 2.95 0.05 2 220 22 22 CYS HB3 H 3.4 0.05 2 221 22 22 CYS C C 177 0.5 1 222 22 22 CYS CA C 62.8 0.5 1 223 22 22 CYS CB C 31 0.5 1 224 22 22 CYS N N 123.8 0.2 1 225 23 23 ARG H H 8.87 0.05 1 226 23 23 ARG HA H 4.5 0.05 1 227 23 23 ARG HB2 H 1.62 0.05 2 228 23 23 ARG HB3 H 2.04 0.05 2 229 23 23 ARG HD2 H 3.11 0.05 2 230 23 23 ARG HD3 H 3.11 0.05 2 231 23 23 ARG HG2 H 1.52 0.05 2 232 23 23 ARG HG3 H 1.63 0.05 2 233 23 23 ARG C C 176.2 0.5 1 234 23 23 ARG CA C 55.3 0.5 1 235 23 23 ARG CB C 30.3 0.5 1 236 23 23 ARG CD C 42.9 0.5 1 237 23 23 ARG CG C 26.9 0.5 1 238 23 23 ARG N N 128.2 0.2 1 239 24 24 ALA H H 8.78 0.05 1 240 24 24 ALA HA H 4.55 0.05 1 241 24 24 ALA HB H 1.35 0.05 1 242 24 24 ALA C C 174.5 0.5 1 243 24 24 ALA CA C 51.1 0.5 1 244 24 24 ALA CB C 17.9 0.5 1 245 24 24 ALA N N 128.3 0.2 1 246 25 25 PRO HA H 4.28 0.05 1 247 25 25 PRO HB2 H 1.71 0.05 2 248 25 25 PRO HB3 H 2.28 0.05 2 249 25 25 PRO HD2 H 3.5 0.05 2 250 25 25 PRO HD3 H 3.77 0.05 2 251 25 25 PRO HG2 H 1.95 0.05 2 252 25 25 PRO HG3 H 2.03 0.05 2 253 25 25 PRO CA C 62.8 0.5 1 254 25 25 PRO CB C 31.8 0.5 1 255 25 25 PRO CD C 50.2 0.5 1 256 25 25 PRO CG C 27.8 0.5 1 257 26 26 ARG H H 8.66 0.05 1 258 26 26 ARG HA H 4.33 0.05 1 259 26 26 ARG HB2 H 1.78 0.05 2 260 26 26 ARG HB3 H 1.78 0.05 2 261 26 26 ARG HD2 H 3.13 0.05 2 262 26 26 ARG HD3 H 3.13 0.05 2 263 26 26 ARG HG2 H 1.7 0.05 2 264 26 26 ARG HG3 H 1.7 0.05 2 265 26 26 ARG CA C 55.8 0.5 1 266 26 26 ARG CB C 30.1 0.5 1 267 26 26 ARG CD C 43.3 0.5 1 268 26 26 ARG CG C 26.9 0.5 1 269 26 26 ARG N N 124 0.2 1 270 27 27 ARG H H 8.99 0.05 1 271 27 27 ARG HA H 4.33 0.05 1 272 27 27 ARG HB2 H 1.86 0.05 2 273 27 27 ARG HB3 H 1.86 0.05 2 274 27 27 ARG HD2 H 3.06 0.05 2 275 27 27 ARG HD3 H 3.06 0.05 2 276 27 27 ARG HE H 6.93 0.05 1 277 27 27 ARG HG2 H 1.66 0.05 2 278 27 27 ARG HG3 H 1.66 0.05 2 279 27 27 ARG CA C 56.2 0.5 1 280 27 27 ARG CB C 31.1 0.5 1 281 27 27 ARG CD C 43.7 0.5 1 282 27 27 ARG CG C 26.9 0.5 1 283 27 27 ARG N N 127.5 0.2 1 284 27 27 ARG NE N 112.2 0.2 1 285 28 28 GLN H H 8.65 0.05 1 286 28 28 GLN HA H 4.33 0.05 1 287 28 28 GLN HB2 H 1.94 0.05 2 288 28 28 GLN HB3 H 2.07 0.05 2 289 28 28 GLN HE21 H 6.92 0.05 2 290 28 28 GLN HE22 H 7.59 0.05 2 291 28 28 GLN HG2 H 2.38 0.05 2 292 28 28 GLN HG3 H 2.38 0.05 2 293 28 28 GLN C C 176.2 0.5 1 294 28 28 GLN CA C 55.8 0.5 1 295 28 28 GLN CB C 29.5 0.5 1 296 28 28 GLN CG C 33.8 0.5 1 297 28 28 GLN N N 122.4 0.2 1 298 28 28 GLN NE2 N 112.9 0.2 1 299 29 29 GLY H H 8.27 0.05 1 300 29 29 GLY HA2 H 3.74 0.05 2 301 29 29 GLY HA3 H 3.74 0.05 2 302 29 29 GLY C C 172.8 0.5 1 303 29 29 GLY CA C 44.5 0.5 1 304 29 29 GLY N N 109.6 0.2 1 305 30 30 CYS H H 8.28 0.05 1 306 30 30 CYS HA H 4.06 0.05 1 307 30 30 CYS HB2 H 2.06 0.05 2 308 30 30 CYS HB3 H 2.85 0.05 2 309 30 30 CYS CA C 59.6 0.5 1 310 30 30 CYS CB C 35 0.5 1 311 30 30 CYS N N 124.2 0.2 1 312 31 31 TRP H H 8.44 0.05 1 313 31 31 TRP HA H 4.45 0.05 1 314 31 31 TRP HB2 H 3.4 0.05 2 315 31 31 TRP HB3 H 3.4 0.05 2 316 31 31 TRP HD1 H 7.17 0.05 1 317 31 31 TRP HE1 H 10.12 0.05 1 318 31 31 TRP CA C 58.6 0.5 1 319 31 31 TRP CB C 29.7 0.5 1 320 31 31 TRP N N 129.8 0.2 1 321 31 31 TRP NE1 N 129 0.2 1 322 32 32 LYS H H 9.24 0.05 1 323 32 32 LYS HA H 4.32 0.05 1 324 32 32 LYS HB2 H 2.18 0.05 2 325 32 32 LYS HB3 H 2.18 0.05 2 326 32 32 LYS HD2 H 1.23 0.05 2 327 32 32 LYS HD3 H 1.23 0.05 2 328 32 32 LYS HG2 H 1.58 0.05 2 329 32 32 LYS HG3 H 1.58 0.05 2 330 32 32 LYS C C 176.7 0.5 1 331 32 32 LYS CA C 58.7 0.5 1 332 32 32 LYS CB C 33.2 0.5 1 333 32 32 LYS CD C 22.6 0.5 1 334 32 32 LYS CG C 25.8 0.5 1 335 32 32 LYS N N 122.7 0.2 1 336 33 33 CYS H H 8.51 0.05 1 337 33 33 CYS HA H 4.94 0.05 1 338 33 33 CYS HB2 H 3.21 0.05 1 339 33 33 CYS HB3 H 2.49 0.05 1 340 33 33 CYS C C 176.9 0.5 1 341 33 33 CYS CA C 58.9 0.5 1 342 33 33 CYS CB C 32.7 0.5 1 343 33 33 CYS N N 117.4 0.2 1 344 34 34 GLY H H 8.11 0.05 1 345 34 34 GLY HA2 H 3.63 0.05 2 346 34 34 GLY HA3 H 3.93 0.05 2 347 34 34 GLY C C 174.3 0.5 1 348 34 34 GLY CA C 46.1 0.5 1 349 34 34 GLY N N 113.9 0.2 1 350 35 35 LYS H H 8.33 0.05 1 351 35 35 LYS HA H 4.5 0.05 1 352 35 35 LYS HB2 H 1.76 0.05 2 353 35 35 LYS HB3 H 1.97 0.05 2 354 35 35 LYS HE2 H 3.04 0.05 2 355 35 35 LYS HE3 H 3.04 0.05 2 356 35 35 LYS HG2 H 1.43 0.05 2 357 35 35 LYS HG3 H 1.62 0.05 2 358 35 35 LYS C C 176.7 0.5 1 359 35 35 LYS CA C 56.4 0.5 1 360 35 35 LYS CB C 33.4 0.5 1 361 35 35 LYS CG C 25.4 0.5 1 362 35 35 LYS N N 121.9 0.2 1 363 36 36 THR H H 8.22 0.05 1 364 36 36 THR HA H 4.28 0.05 1 365 36 36 THR HB H 4.23 0.05 1 366 36 36 THR HG2 H 1.16 0.05 1 367 36 36 THR C C 176.4 0.5 1 368 36 36 THR CA C 61.8 0.5 1 369 36 36 THR CB C 69.2 0.5 1 370 36 36 THR CG2 C 21.8 0.5 1 371 36 36 THR N N 110.2 0.2 1 372 37 37 GLY H H 8.6 0.05 1 373 37 37 GLY HA2 H 3.72 0.05 2 374 37 37 GLY HA3 H 4.29 0.05 2 375 37 37 GLY C C 173.7 0.5 1 376 37 37 GLY CA C 45.6 0.5 1 377 37 37 GLY N N 107.9 0.2 1 378 38 38 HIS H H 7.1 0.05 1 379 38 38 HIS HA H 4.9 0.05 1 380 38 38 HIS HB2 H 3.07 0.05 2 381 38 38 HIS HB3 H 3.18 0.05 2 382 38 38 HIS HD2 H 7.19 0.05 1 383 38 38 HIS CA C 43.3 0.5 1 384 38 38 HIS CB C 27.7 0.5 1 385 38 38 HIS N N 112.6 0.2 1 386 39 39 VAL H H 7.94 0.05 1 387 39 39 VAL HA H 4.58 0.05 1 388 39 39 VAL HB H 2.35 0.05 1 389 39 39 VAL HG1 H 0.88 0.05 2 390 39 39 VAL HG2 H 0.88 0.05 2 391 39 39 VAL C C 172.8 0.5 1 392 39 39 VAL CA C 59.2 0.5 1 393 39 39 VAL CB C 33.7 0.5 1 394 39 39 VAL CG1 C 21.4 0.5 2 395 39 39 VAL CG2 C 21.4 0.5 2 396 39 39 VAL N N 110.5 0.2 1 397 40 40 MET H H 8.81 0.05 1 398 40 40 MET HA H 4.77 0.05 1 399 40 40 MET HB2 H 2.08 0.05 2 400 40 40 MET HB3 H 2.08 0.05 2 401 40 40 MET HG2 H 2.45 0.05 2 402 40 40 MET HG3 H 2.45 0.05 2 403 40 40 MET C C 178.3 0.5 1 404 40 40 MET CA C 60.1 0.5 1 405 40 40 MET CB C 32.8 0.5 1 406 40 40 MET CG C 31.8 0.5 1 407 40 40 MET N N 122.4 0.2 1 408 41 41 ALA H H 8.53 0.05 1 409 41 41 ALA HA H 4.1 0.05 1 410 41 41 ALA HB H 1.4 0.05 1 411 41 41 ALA C C 178.3 0.5 1 412 41 41 ALA CA C 54.4 0.5 1 413 41 41 ALA CB C 18.8 0.5 1 414 41 41 ALA N N 120.8 0.2 1 415 42 42 LYS H H 7.9 0.05 1 416 42 42 LYS HA H 4.48 0.05 1 417 42 42 LYS HB2 H 2.09 0.05 1 418 42 42 LYS HB3 H 1.63 0.05 1 419 42 42 LYS HE2 H 2.93 0.05 2 420 42 42 LYS HE3 H 2.93 0.05 2 421 42 42 LYS HG2 H 1.21 0.05 2 422 42 42 LYS HG3 H 1.4 0.05 2 423 42 42 LYS C C 175.4 0.5 1 424 42 42 LYS CA C 53.5 0.5 1 425 42 42 LYS CB C 32.7 0.5 1 426 42 42 LYS CG C 24.7 0.5 1 427 42 42 LYS N N 115.2 0.2 1 428 43 43 CYS H H 7.57 0.05 1 429 43 43 CYS HA H 4.02 0.05 1 430 43 43 CYS HB2 H 2.79 0.05 2 431 43 43 CYS HB3 H 3.29 0.05 2 432 43 43 CYS CA C 58.6 0.5 1 433 43 43 CYS CB C 30.8 0.5 1 434 43 43 CYS N N 125.6 0.2 1 435 44 44 PRO HA H 4.43 0.05 1 436 44 44 PRO HB2 H 1.93 0.05 2 437 44 44 PRO HB3 H 2.15 0.05 2 438 44 44 PRO HD2 H 3 0.05 2 439 44 44 PRO HD3 H 3.62 0.05 2 440 44 44 PRO HG2 H 1.79 0.05 2 441 44 44 PRO HG3 H 1.85 0.05 2 442 44 44 PRO CA C 63.8 0.5 1 443 44 44 PRO CB C 32.2 0.5 1 444 44 44 PRO CD C 50.4 0.5 1 445 44 44 PRO CG C 26.7 0.5 1 446 45 45 GLU H H 8.67 0.05 1 447 45 45 GLU HA H 4.25 0.05 1 448 45 45 GLU HB2 H 1.94 0.05 2 449 45 45 GLU HB3 H 2.11 0.05 2 450 45 45 GLU HG2 H 2.18 0.05 2 451 45 45 GLU HG3 H 2.3 0.05 2 452 45 45 GLU CA C 56.6 0.5 1 453 45 45 GLU CB C 28.8 0.5 1 454 45 45 GLU CG C 35.9 0.5 1 455 45 45 GLU N N 120.6 0.2 1 456 46 46 ARG H H 8.16 0.05 1 457 46 46 ARG HA H 4.24 0.05 1 458 46 46 ARG HB2 H 1.78 0.05 2 459 46 46 ARG HB3 H 1.84 0.05 2 460 46 46 ARG HD2 H 3.18 0.05 2 461 46 46 ARG HD3 H 3.18 0.05 2 462 46 46 ARG HG2 H 1.59 0.05 2 463 46 46 ARG HG3 H 1.59 0.05 2 464 46 46 ARG C C 176.3 0.5 1 465 46 46 ARG CA C 56.3 0.5 1 466 46 46 ARG CB C 30.8 0.5 1 467 46 46 ARG CG C 27 0.5 1 468 46 46 ARG N N 121.2 0.2 1 469 47 47 GLN H H 8.47 0.05 1 470 47 47 GLN HA H 4.3 0.05 1 471 47 47 GLN HB2 H 1.97 0.05 2 472 47 47 GLN HB3 H 2.11 0.05 2 473 47 47 GLN HE21 H 6.89 0.05 2 474 47 47 GLN HE22 H 6.89 0.05 2 475 47 47 GLN HG2 H 2.33 0.05 2 476 47 47 GLN HG3 H 2.33 0.05 2 477 47 47 GLN C C 175.7 0.5 1 478 47 47 GLN CA C 55.8 0.5 1 479 47 47 GLN N N 121.3 0.2 1 480 47 47 GLN NE2 N 112.8 0.2 1 481 48 48 ALA H H 8.42 0.05 1 482 48 48 ALA HA H 4.32 0.05 1 483 48 48 ALA HB H 1.38 0.05 1 484 48 48 ALA C C 177.3 0.5 1 485 48 48 ALA CA C 52.4 0.5 1 486 48 48 ALA CB C 19.4 0.5 1 487 48 48 ALA N N 126 0.2 1 488 49 49 GLY H H 8.08 0.05 1 489 49 49 GLY HA2 H 3.75 0.05 2 490 49 49 GLY HA3 H 3.75 0.05 2 491 49 49 GLY C C 179.4 0.5 1 492 49 49 GLY CA C 45.9 0.5 1 493 49 49 GLY N N 114.7 0.2 1 stop_ save_