data_17884 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; METAL BINDING DOMAIN OF RAT BETA-AMYLOID ; _BMRB_accession_number 17884 _BMRB_flat_file_name bmr17884.str _Entry_type original _Submission_date 2011-08-25 _Accession_date 2011-08-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR solution structure of the dimer of rat beta-Amyloid metal binding domain complexed with zinc ion' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Polshakov Vladimir . . 2 Istrate Andrey . . 3 Kozin Sergey . . 4 Makarov Alexander . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 101 "13C chemical shifts" 35 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-04 update BMRB 'update entry citation' 2011-10-24 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title "NMR solution structure of rat a(1-16): toward understanding the mechanism of rats' resistance to Alzheimer's disease." _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22225807 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Istrate Andrey N. . 2 Tsvetkov Philipp O. . 3 Mantsyzov Alexey B. . 4 Kulikova Alexandra A. . 5 Kozin Sergey A. . 6 Makarov Alexander A. . 7 Polshakov Vladimir I. . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_name_full 'Biophysical journal' _Journal_volume 102 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 136 _Page_last 143 _Year 2012 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_entry_citation_2 _Saveframe_category citation _Citation_full . _Citation_title ; Optimization of the Methods for Small Peptide Solution Structure Determination by NMR Spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21290829 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Istrate Andrey N. . 2 Mantsyzov Alexey B. . 3 Kozin Sergey A. . 4 Polshakov Vladimir I. . stop_ _Journal_abbreviation 'Mol. Biol. (Mosk).' _Journal_name_full . _Journal_volume 44 _Journal_issue 6 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 1075 _Page_last 1085 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RAT BETA-AMYLOID' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label rat_beta_amyloid_1 $rat_beta_amyloid rat_beta_amyloid_2 $rat_beta_amyloid 'ZINC ION' $ZN 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_rat_beta_amyloid _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common rat_beta_amyloid _Molecular_mass 1860.979 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence XDAEFGHDSGFEVRHQKX loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 ACE 2 1 ASP 3 2 ALA 4 3 GLU 5 4 PHE 6 5 GLY 7 6 HIS 8 7 ASP 9 8 SER 10 9 GLY 11 10 PHE 12 11 GLU 13 12 VAL 14 13 ARG 15 14 HIS 16 15 GLN 17 16 LYS 18 17 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 1NMJ "The Solution Structure Of Rat Ab-(1-28) And Its Interaction With Zinc: Insights Into The Scarity Of Amyloid Deposition In Aged " 83.33 28 100.00 100.00 6.10e-01 PDB 2LI9 "Metal Binding Domain Of Rat Beta-Amyloid" 88.89 18 100.00 100.00 1.48e-01 DBJ BAC34997 "unnamed protein product [Mus musculus]" 88.89 218 100.00 100.00 1.25e-01 DBJ BAC36369 "unnamed protein product [Mus musculus]" 88.89 384 100.00 100.00 1.62e-01 DBJ BAE27986 "unnamed protein product [Mus musculus]" 88.89 695 100.00 100.00 3.08e-01 DBJ BAE34927 "unnamed protein product [Mus musculus]" 88.89 752 100.00 100.00 2.19e-01 DBJ BAE35313 "unnamed protein product [Mus musculus]" 88.89 752 100.00 100.00 2.59e-01 EMBL CAA30488 "unnamed protein product [Rattus rattus]" 88.89 695 100.00 100.00 3.26e-01 GB AAA37139 "beta-amyloid protein [Mus musculus]" 88.89 695 100.00 100.00 2.91e-01 GB AAB40919 "amyloid precursor protein [Mus musculus]" 88.89 82 100.00 100.00 2.48e-02 GB AAB41502 "hippocampal amyloid precursor protein [Mus musculus]" 88.89 695 100.00 100.00 3.20e-01 GB AAB86608 "Alzheimer's amyloid beta protein precursor [Cricetulus griseus]" 88.89 79 100.00 100.00 1.20e-02 GB AAH05490 "App protein, partial [Mus musculus]" 88.89 607 100.00 100.00 2.73e-01 REF NP_001185752 "amyloid beta A4 protein isoform 1 precursor [Mus musculus]" 88.89 770 100.00 100.00 2.37e-01 REF NP_001185753 "amyloid beta A4 protein isoform 3 precursor [Mus musculus]" 88.89 751 100.00 100.00 2.82e-01 REF NP_001185754 "amyloid beta A4 protein isoform 5 precursor [Mus musculus]" 88.89 733 100.00 100.00 3.12e-01 REF NP_001185755 "amyloid beta A4 protein isoform 6 precursor [Mus musculus]" 88.89 752 100.00 100.00 2.59e-01 REF NP_031497 "amyloid beta A4 protein isoform 2 precursor [Mus musculus]" 88.89 695 100.00 100.00 3.08e-01 SP P08592 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" 88.89 770 100.00 100.00 2.28e-01 SP P12023 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" 88.89 770 100.00 100.00 2.37e-01 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Sep 8 11:39:54 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'ACETYL GROUP' _BMRB_code . _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Sep 8 11:35:08 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? 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 Thu Sep 8 11:35:45 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 $rat_beta_amyloid Rat 10116 Eukaryota Metazoa Rattus norvegicus 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 _Details $rat_beta_amyloid 'obtained from a vendor' . . . . . 'Vendor: Biopeptide Co., LLC (San Diego, CA, USA)' $ZN 'obtained from a vendor' . . . . . . 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 $rat_beta_amyloid 5 mM 'natural abundance' 'Zinc cloride' 8 mM 'natural abundance' TRIS 20 mM '[U-100% 2H]' 'sodium azide' 0.1 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $rat_beta_amyloid 5 mM 'natural abundance' 'Zinc cloride' 8 mM 'natural abundance' TRIS 20 mM '[U-100% 2H]' 'sodium azide' 0.1 % 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_AngleSearch _Saveframe_category software _Name AngleSearch _Version . loop_ _Vendor _Address _Electronic_address 'V. Polshakov' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_GROMACS _Saveframe_category software _Name GROMACS _Version 3.3.1 loop_ _Vendor _Address _Electronic_address 'Van Der Spoel et al.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_GROMACS_CPMD _Saveframe_category software _Name GROMACS_CPMD _Version . loop_ _Vendor _Address _Electronic_address 'Biswas & Gogonea' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_InsightII _Saveframe_category software _Name InsightII _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 temperature 278 . K pH 7.1 . pH pressure 1 . atm 'ionic strength' 10 . mM 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 water H 1 protons ppm 4.95 internal direct . . . 1.0000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 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-13C HSQC' '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name rat_beta_amyloid_1 _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 0 1 ACE CH3 C 22.669 0.020 1 2 0 1 ACE H1 H 1.867 0.003 2 3 0 1 ACE H2 H 1.867 0.003 2 4 0 1 ACE H3 H 1.867 0.003 2 5 1 2 ASP H H 8.230 0.005 1 6 1 2 ASP HA H 4.388 0.006 1 7 1 2 ASP HB2 H 2.453 0.002 2 8 1 2 ASP HB3 H 2.547 0.006 2 9 1 2 ASP CA C 52.602 0.020 1 10 1 2 ASP CB C 39.425 0.008 1 11 2 3 ALA H H 8.360 0.007 1 12 2 3 ALA HA H 4.097 0.005 1 13 2 3 ALA HB H 1.187 0.003 1 14 2 3 ALA CA C 50.938 0.020 1 15 2 3 ALA CB C 17.269 0.020 1 16 3 4 GLU H H 8.289 0.009 1 17 3 4 GLU HA H 4.040 0.005 1 18 3 4 GLU HB2 H 1.853 0.008 2 19 3 4 GLU HB3 H 1.965 0.004 2 20 3 4 GLU HG3 H 1.733 0.020 2 21 4 5 PHE H H 8.238 0.005 1 22 4 5 PHE HA H 4.365 0.005 1 23 4 5 PHE HB2 H 2.941 0.003 2 24 4 5 PHE HB3 H 2.941 0.003 2 25 4 5 PHE HD1 H 7.106 0.005 3 26 4 5 PHE HD2 H 7.106 0.005 3 27 4 5 PHE HE1 H 7.198 0.008 3 28 4 5 PHE HE2 H 7.198 0.008 3 29 4 5 PHE HZ H 7.149 0.004 1 30 4 5 PHE CB C 37.497 0.020 1 31 4 5 PHE CD1 C 130.068 0.020 3 32 4 5 PHE CD2 C 130.068 0.020 3 33 4 5 PHE CE1 C 129.740 0.020 3 34 4 5 PHE CE2 C 129.740 0.020 3 35 4 5 PHE CZ C 128.226 0.020 1 36 5 6 GLY H H 8.353 0.003 1 37 5 6 GLY HA2 H 3.561 0.008 2 38 5 6 GLY HA3 H 3.726 0.009 2 39 5 6 GLY CA C 43.344 0.011 1 40 6 7 HIS H H 8.090 0.005 1 41 6 7 HIS HA H 4.430 0.007 1 42 6 7 HIS HB2 H 3.029 0.004 2 43 6 7 HIS HB3 H 3.029 0.004 2 44 6 7 HIS HD2 H 6.942 0.006 1 45 7 8 ASP H H 8.425 0.004 1 46 7 8 ASP HA H 4.484 0.006 1 47 7 8 ASP HB2 H 2.507 0.004 2 48 7 8 ASP HB3 H 2.638 0.004 2 49 7 8 ASP CA C 52.317 0.020 1 50 8 9 SER H H 8.353 0.015 1 51 8 9 SER HA H 4.188 0.006 1 52 8 9 SER HB2 H 3.729 0.005 2 53 8 9 SER HB3 H 3.777 0.005 2 54 8 9 SER CA C 57.528 0.020 1 55 8 9 SER CB C 61.930 0.008 1 56 9 10 GLY H H 8.420 0.004 1 57 9 10 GLY HA2 H 3.674 0.004 2 58 9 10 GLY HA3 H 3.748 0.006 2 59 9 10 GLY CA C 43.517 0.020 1 60 10 11 PHE H H 7.964 0.003 1 61 10 11 PHE HA H 4.390 0.010 1 62 10 11 PHE HB2 H 2.841 0.005 2 63 10 11 PHE HB3 H 3.001 0.006 2 64 10 11 PHE HD1 H 7.035 0.004 3 65 10 11 PHE HD2 H 7.035 0.004 3 66 10 11 PHE HE1 H 7.145 0.007 3 67 10 11 PHE HE2 H 7.145 0.007 3 68 10 11 PHE HZ H 7.095 0.007 1 69 10 11 PHE CA C 56.552 0.020 1 70 10 11 PHE CB C 37.790 0.016 1 71 10 11 PHE CD1 C 130.084 0.020 3 72 10 11 PHE CD2 C 130.084 0.020 3 73 10 11 PHE CE1 C 129.680 0.020 3 74 10 11 PHE CE2 C 129.680 0.020 3 75 10 11 PHE CZ C 128.030 0.020 1 76 11 12 GLU H H 8.353 0.001 1 77 11 12 GLU HA H 4.111 0.010 1 78 11 12 GLU HB2 H 1.867 0.004 2 79 11 12 GLU HB3 H 1.867 0.004 2 80 11 12 GLU HG2 H 2.147 0.004 2 81 11 12 GLU HG3 H 2.147 0.004 2 82 12 13 VAL H H 8.152 0.016 1 83 12 13 VAL HA H 3.831 0.005 1 84 12 13 VAL HB H 1.906 0.002 1 85 12 13 VAL HG1 H 0.829 0.002 2 86 12 13 VAL HG2 H 0.764 0.003 2 87 12 13 VAL CA C 61.507 0.020 1 88 12 13 VAL CB C 30.679 0.020 1 89 12 13 VAL CG1 C 19.287 0.020 2 90 12 13 VAL CG2 C 19.305 0.020 2 91 13 14 ARG H H 8.158 0.008 1 92 13 14 ARG HA H 4.093 0.008 1 93 13 14 ARG HB2 H 1.582 0.002 2 94 13 14 ARG HB3 H 1.582 0.002 2 95 13 14 ARG HG2 H 1.361 0.007 2 96 13 14 ARG HG3 H 1.404 0.006 2 97 13 14 ARG HD2 H 2.991 0.007 2 98 13 14 ARG HD3 H 2.991 0.007 2 99 13 14 ARG HE H 6.367 0.010 1 100 13 14 ARG HH12 H 6.813 0.005 2 101 13 14 ARG HH11 H 6.813 0.005 2 102 13 14 ARG HH22 H 6.813 0.005 2 103 13 14 ARG HH21 H 6.813 0.005 2 104 13 14 ARG CA C 54.632 0.020 1 105 13 14 ARG CD C 41.407 0.020 1 106 14 15 HIS H H 8.287 0.005 1 107 14 15 HIS HA H 4.531 0.009 1 108 14 15 HIS HB2 H 2.918 0.006 2 109 14 15 HIS HB3 H 3.045 0.004 2 110 14 15 HIS HD2 H 6.990 0.005 1 111 15 16 GLN H H 8.286 0.007 1 112 15 16 GLN HA H 4.158 0.004 1 113 15 16 GLN HB2 H 1.844 0.004 2 114 15 16 GLN HB3 H 1.955 0.004 2 115 15 16 GLN HG2 H 2.217 0.007 2 116 15 16 GLN HG3 H 2.217 0.007 2 117 15 16 GLN HE21 H 7.519 0.004 2 118 15 16 GLN HE22 H 6.828 0.004 2 119 15 16 GLN CA C 54.010 0.020 1 120 15 16 GLN CG C 31.845 0.020 1 121 16 17 LYS H H 8.424 0.006 1 122 16 17 LYS HA H 4.093 0.004 1 123 16 17 LYS HB2 H 1.643 0.010 2 124 16 17 LYS HB3 H 1.695 0.009 2 125 16 17 LYS HG2 H 1.291 0.005 2 126 16 17 LYS HG3 H 1.344 0.004 2 127 16 17 LYS HD2 H 1.550 0.006 2 128 16 17 LYS HD3 H 1.550 0.006 2 129 16 17 LYS HE2 H 2.853 0.004 2 130 16 17 LYS HE3 H 2.853 0.004 2 131 16 17 LYS CB C 31.305 0.024 1 132 16 17 LYS CG C 23.140 0.020 1 133 16 17 LYS CD C 27.294 0.020 1 134 16 17 LYS CE C 40.068 0.020 1 135 17 18 NH2 HN1 H 7.616 0.002 2 136 17 18 NH2 HN2 H 7.104 0.004 2 stop_ save_