data_15522 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of pUL89(580-600) from Human Cytomegalovirus at pH 6.8. ; _BMRB_accession_number 15522 _BMRB_flat_file_name bmr15522.str _Entry_type original _Submission_date 2007-10-12 _Accession_date 2007-10-12 _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 Couvreux Anthony . . 2 Champier Gael . . 3 Marquant Rodrigue . . 4 Hantz Sebastien . . 5 Alain Sophie . . 6 Morellet Nelly . . 7 Bouaziz Serge . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 260 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-10-17 original author . stop_ _Original_release_date 2007-10-17 save_ ############################# # Citation for this entry # ############################# save_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the small terminase subunit interaction domain of pUL89 within the Human Cytomegalovirus terminase complex.' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Couvreux Anthony . . 2 Champier Gael . . 3 Marquant Rodrigue . . 4 Hantz Sebastien . . 5 Alain Sophie . . 6 Morellet Nelly . . 7 Bouaziz Serge . . stop_ _Journal_abbreviation 'Biochem. J.' _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 . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name pUL89(580-600) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $pUL89(580-600) 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_pUL89(580-600) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pUL89(580-600) _Molecular_mass 2403.760 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; GRDKALAVEQFISRFNSGYI K ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ARG 3 ASP 4 LYS 5 ALA 6 LEU 7 ALA 8 VAL 9 GLU 10 GLN 11 PHE 12 ILE 13 SER 14 ARG 15 PHE 16 ASN 17 SER 18 GLY 19 TYR 20 ILE 21 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 BMRB 16452 pUL89-Cter 100.00 68 100.00 100.00 2.46e-05 PDB 2KN8 "Nmr Structure Of The C-Terminal Domain Of Pul89" 100.00 68 100.00 100.00 2.46e-05 PDB 3N4P "Human Cytomegalovirus Terminase Nuclease Domain" 100.00 279 100.00 100.00 1.48e-04 PDB 3N4Q "Human Cytomegalovirus Terminase Nuclease Domain, Mn Soaked" 100.00 279 100.00 100.00 1.48e-04 EMBL CAA35363 "HCMVUL89 [Human herpesvirus 5]" 100.00 674 100.00 100.00 3.30e-04 GB AAC40814 "UL89 protein [human herpesvirus 5]" 100.00 378 100.00 100.00 1.93e-04 GB AAR31641 "DNA packaging terminase subunit 1 [Human herpesvirus 5]" 100.00 674 100.00 100.00 3.30e-04 GB AAS48974 "UL89 [Human herpesvirus 5]" 100.00 674 100.00 100.00 3.30e-04 GB ABF47048 "DNA cleavage and packaging protein large subunit [Human herpesvirus 5]" 100.00 674 100.00 100.00 3.30e-04 GB ABF47049 "DNA cleavage and packaging protein large subunit [Human herpesvirus 5]" 100.00 674 100.00 100.00 3.30e-04 REF YP_081537 "DNA packaging terminase subunit 1 [Human herpesvirus 5]" 100.00 674 100.00 100.00 3.30e-04 SP F5HCU8 "RecName: Full=Tripartite terminase subunit UL15 homolog; AltName: Full=DNA-packaging protein UL89; AltName: Full=Terminase larg" 100.00 674 100.00 100.00 3.30e-04 SP P16732 "RecName: Full=Tripartite terminase subunit UL15 homolog; AltName: Full=DNA-packaging protein UL89; AltName: Full=Terminase larg" 100.00 674 100.00 100.00 3.30e-04 TPG DAA00186 "TPA: DNA packaging terminase subunit 1 [Human herpesvirus 5]" 100.00 674 100.00 100.00 3.30e-04 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 $pUL89(580-600) 'Human herpesvirus 5' 10359 Viruses . Cytomegalovirus 'Human herpesvirus 5' UL89 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 $pUL89(580-600) 'chemical synthesis' . . . . . 'HoBt/DCC synthesis on ABI A431 synthesizer (Applied Biosystems)' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details 'TFE was used to allow folding of the peptide' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pUL89(580-600) 1.4 mM 'natural abundance' TFE 30 % '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version 98.0 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' ; FELIX Corporate Headquarters 12008 Dapple Way San Diego, CA 92128, USA ; support@felixnmr.com stop_ loop_ _Task 'chemical shift assignment' 'peak picking' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'experiments at 280K allow best chemical shifts spreading' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.25 pH pressure 1 . atm temperature 280 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details 'experiments at 280K allow best chemical shifts spreading' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.8 0.25 pH pressure 1 . atm temperature 280 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 2 2 ARG HA H 4.27 0.02 1 2 2 2 ARG HB2 H 1.51 0.02 2 3 2 2 ARG HB3 H 1.51 0.02 2 4 2 2 ARG HD2 H 3.24 0.02 2 5 2 2 ARG HD3 H 3.24 0.02 2 6 2 2 ARG HE H 2.99 0.02 1 7 2 2 ARG HG2 H 1.89 0.02 1 8 2 2 ARG HG3 H 1.73 0.02 1 9 3 3 ASP H H 8.65 0.02 . 10 3 3 ASP HA H 4.45 0.02 1 11 3 3 ASP HB2 H 2.79 0.02 1 12 3 3 ASP HB3 H 2.68 0.02 1 13 4 4 LYS H H 8.15 0.02 1 14 4 4 LYS HA H 4.19 0.02 1 15 4 4 LYS HB2 H 1.92 0.02 2 16 4 4 LYS HB3 H 1.92 0.02 2 17 4 4 LYS HD2 H 1.73 0.02 2 18 4 4 LYS HD3 H 1.73 0.02 2 19 4 4 LYS HE2 H 2.99 0.02 2 20 4 4 LYS HE3 H 2.99 0.02 2 21 4 4 LYS HG2 H 1.53 0.02 1 22 4 4 LYS HG3 H 1.46 0.02 1 23 5 5 ALA H H 8.03 0.02 1 24 5 5 ALA HA H 4.15 0.02 1 25 5 5 ALA HB H 1.51 0.02 1 26 6 6 LEU H H 8.16 0.02 1 27 6 6 LEU HA H 4.22 0.02 1 28 6 6 LEU HB2 H 1.80 0.02 1 29 6 6 LEU HB3 H 1.74 0.02 1 30 6 6 LEU HD1 H 0.98 0.02 1 31 6 6 LEU HD2 H 0.94 0.02 1 32 6 6 LEU HG H 1.68 0.02 1 33 7 7 ALA H H 7.90 0.02 1 34 7 7 ALA HA H 4.23 0.02 1 35 7 7 ALA HB H 1.59 0.02 1 36 8 8 VAL H H 8.19 0.02 1 37 8 8 VAL HA H 3.76 0.02 1 38 8 8 VAL HB H 2.25 0.02 1 39 8 8 VAL HG1 H 1.08 0.02 1 40 8 8 VAL HG2 H 1.01 0.02 1 41 9 9 GLU H H 8.38 0.02 1 42 9 9 GLU HA H 4.00 0.02 1 43 9 9 GLU HB2 H 2.22 0.02 1 44 9 9 GLU HB3 H 2.15 0.02 1 45 9 9 GLU HG2 H 2.48 0.02 1 46 9 9 GLU HG3 H 2.28 0.02 1 47 10 10 GLN H H 8.39 0.02 1 48 10 10 GLN HA H 3.97 0.02 1 49 10 10 GLN HB2 H 2.32 0.02 1 50 10 10 GLN HB3 H 2.17 0.02 1 51 10 10 GLN HE21 H 7.51 0.02 1 52 10 10 GLN HE22 H 6.84 0.02 1 53 10 10 GLN HG2 H 2.58 0.02 1 54 10 10 GLN HG3 H 2.43 0.02 1 55 11 11 PHE H H 8.27 0.02 1 56 11 11 PHE HA H 4.23 0.02 1 57 11 11 PHE HB2 H 3.42 0.02 1 58 11 11 PHE HB3 H 3.29 0.02 1 59 11 11 PHE HD1 H 7.22 0.02 3 60 11 11 PHE HD2 H 7.22 0.02 3 61 11 11 PHE HE1 H 7.15 0.02 3 62 11 11 PHE HE2 H 7.15 0.02 3 63 11 11 PHE HZ H 7.22 0.02 4 64 12 12 ILE H H 8.88 0.02 1 65 12 12 ILE HA H 3.67 0.02 1 66 12 12 ILE HB H 2.01 0.02 1 67 12 12 ILE HD1 H 0.90 0.02 1 68 12 12 ILE HG12 H 1.93 0.02 1 69 12 12 ILE HG13 H 1.32 0.02 1 70 12 12 ILE HG2 H 1.00 0.02 1 71 13 13 SER H H 8.21 0.02 1 72 13 13 SER HA H 4.27 0.02 1 73 13 13 SER HB2 H 4.05 0.02 2 74 13 13 SER HB3 H 4.05 0.02 2 75 14 14 ARG H H 7.91 0.02 1 76 14 14 ARG HA H 4.10 0.02 1 77 14 14 ARG HB2 H 1.84 0.02 1 78 14 14 ARG HB3 H 1.74 0.02 1 79 14 14 ARG HD2 H 3.05 0.02 2 80 14 14 ARG HD3 H 3.05 0.02 2 81 14 14 ARG HG2 H 1.70 0.02 1 82 14 14 ARG HG3 H 1.50 0.02 1 83 15 15 PHE H H 8.45 0.02 1 84 15 15 PHE HA H 4.26 0.02 1 85 15 15 PHE HB2 H 3.09 0.02 1 86 15 15 PHE HB3 H 2.74 0.02 1 87 15 15 PHE HD1 H 7.14 0.02 3 88 15 15 PHE HD2 H 7.14 0.02 3 89 15 15 PHE HE1 H 7.24 0.02 3 90 15 15 PHE HE2 H 7.24 0.02 3 91 15 15 PHE HZ H 7.24 0.02 4 92 16 16 ASN H H 8.42 0.02 1 93 16 16 ASN HA H 4.67 0.02 1 94 16 16 ASN HB2 H 2.90 0.02 2 95 16 16 ASN HB3 H 2.90 0.02 2 96 16 16 ASN HD21 H 7.62 0.02 1 97 16 16 ASN HD22 H 6.75 0.02 1 98 17 17 SER H H 8.03 0.02 1 99 17 17 SER HA H 4.40 0.02 1 100 17 17 SER HB2 H 3.95 0.02 2 101 17 17 SER HB3 H 3.95 0.02 2 102 18 18 GLY H H 8.06 0.02 1 103 18 18 GLY HA2 H 3.94 0.02 1 104 18 18 GLY HA3 H 3.88 0.02 1 105 19 19 TYR H H 7.88 0.02 1 106 19 19 TYR HA H 4.53 0.02 1 107 19 19 TYR HB2 H 3.09 0.02 1 108 19 19 TYR HB3 H 2.89 0.02 1 109 19 19 TYR HD1 H 7.10 0.02 3 110 19 19 TYR HD2 H 7.10 0.02 3 111 19 19 TYR HE1 H 6.83 0.02 3 112 19 19 TYR HE2 H 6.83 0.02 3 113 20 20 ILE H H 7.86 0.02 1 114 20 20 ILE HA H 4.16 0.02 1 115 20 20 ILE HB H 1.86 0.02 1 116 20 20 ILE HD1 H 0.86 0.02 1 117 20 20 ILE HG12 H 1.45 0.02 1 118 20 20 ILE HG13 H 1.14 0.02 1 119 20 20 ILE HG2 H 0.93 0.02 1 120 21 21 LYS H H 7.78 0.02 1 121 21 21 LYS HA H 4.20 0.02 1 122 21 21 LYS HB2 H 1.84 0.02 2 123 21 21 LYS HB3 H 1.84 0.02 2 124 21 21 LYS HD2 H 1.75 0.02 2 125 21 21 LYS HD3 H 1.75 0.02 2 126 21 21 LYS HE2 H 3.01 0.02 2 127 21 21 LYS HE3 H 3.01 0.02 2 128 21 21 LYS HG2 H 1.40 0.02 2 129 21 21 LYS HG3 H 1.40 0.02 2 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 GLY HA2 H 4.02 0.02 2 2 1 1 GLY HA3 H 4.02 0.02 2 3 2 2 ARG H H 8.88 0.02 . 4 2 2 ARG HA H 4.31 0.02 1 5 2 2 ARG HB2 H 1.85 0.02 1 6 2 2 ARG HB3 H 1.85 0.02 1 7 2 2 ARG HD2 H 3.22 0.02 2 8 2 2 ARG HD3 H 3.22 0.02 2 9 2 2 ARG HE H 7.27 0.02 1 10 2 2 ARG HG2 H 1.85 0.02 1 11 2 2 ARG HG3 H 1.85 0.02 1 12 3 3 ASP H H 8.60 0.02 . 13 3 3 ASP HA H 4.61 0.02 1 14 3 3 ASP HB2 H 2.95 0.02 1 15 3 3 ASP HB3 H 2.84 0.02 1 16 4 4 LYS H H 8.37 0.02 1 17 4 4 LYS HA H 4.14 0.02 1 18 4 4 LYS HB2 H 1.91 0.02 2 19 4 4 LYS HB3 H 1.91 0.02 2 20 4 4 LYS HD2 H 1.72 0.02 2 21 4 4 LYS HD3 H 1.72 0.02 2 22 4 4 LYS HE2 H 2.96 0.02 2 23 4 4 LYS HE3 H 2.96 0.02 2 24 4 4 LYS HG2 H 1.53 0.02 1 25 4 4 LYS HG3 H 1.47 0.02 1 26 5 5 ALA H H 7.99 0.02 1 27 5 5 ALA HA H 4.11 0.02 1 28 5 5 ALA HB H 1.48 0.02 1 29 6 6 LEU H H 7.75 0.02 1 30 6 6 LEU HA H 4.18 0.02 1 31 6 6 LEU HB2 H 1.71 0.02 2 32 6 6 LEU HB3 H 1.71 0.02 2 33 6 6 LEU HD1 H 1.00 0.02 1 34 6 6 LEU HD2 H 0.94 0.02 1 35 6 6 LEU HG H 1.56 0.02 1 36 7 7 ALA H H 7.81 0.02 1 37 7 7 ALA HA H 4.19 0.02 1 38 7 7 ALA HB H 1.56 0.02 1 39 8 8 VAL H H 8.15 0.02 1 40 8 8 VAL HA H 3.76 0.02 1 41 8 8 VAL HB H 2.25 0.02 1 42 8 8 VAL HG1 H 1.08 0.02 1 43 8 8 VAL HG2 H 1.02 0.02 1 44 9 9 GLU H H 8.39 0.02 1 45 9 9 GLU HA H 4.01 0.02 1 46 9 9 GLU HB2 H 2.32 0.02 1 47 9 9 GLU HB3 H 2.25 0.02 1 48 9 9 GLU HG2 H 2.67 0.02 1 49 9 9 GLU HG3 H 2.46 0.02 1 50 10 10 GLN H H 8.56 0.02 1 51 10 10 GLN HA H 4.01 0.02 1 52 10 10 GLN HB2 H 2.32 0.02 1 53 10 10 GLN HB3 H 2.14 0.02 1 54 10 10 GLN HE21 H 7.31 0.02 1 55 10 10 GLN HE22 H 6.78 0.02 1 56 10 10 GLN HG2 H 2.62 0.02 1 57 10 10 GLN HG3 H 2.41 0.02 1 58 11 11 PHE H H 8.22 0.02 1 59 11 11 PHE HA H 4.25 0.02 1 60 11 11 PHE HB2 H 3.43 0.02 1 61 11 11 PHE HB3 H 3.31 0.02 1 62 11 11 PHE HD1 H 7.23 0.02 3 63 11 11 PHE HD2 H 7.23 0.02 3 64 11 11 PHE HE1 H 7.18 0.02 3 65 11 11 PHE HE2 H 7.18 0.02 3 66 12 12 ILE H H 8.92 0.02 1 67 12 12 ILE HA H 3.68 0.02 1 68 12 12 ILE HB H 2.00 0.02 1 69 12 12 ILE HD1 H 0.90 0.02 1 70 12 12 ILE HG12 H 1.93 0.02 1 71 12 12 ILE HG13 H 1.36 0.02 1 72 12 12 ILE HG2 H 1.01 0.02 1 73 13 13 SER H H 8.22 0.02 1 74 13 13 SER HA H 4.26 0.02 1 75 13 13 SER HB2 H 4.05 0.02 2 76 13 13 SER HB3 H 4.05 0.02 2 77 14 14 ARG H H 7.83 0.02 1 78 14 14 ARG HA H 4.09 0.02 1 79 14 14 ARG HB2 H 1.73 0.02 1 80 14 14 ARG HB3 H 1.36 0.02 1 81 14 14 ARG HD2 H 3.05 0.02 2 82 14 14 ARG HD3 H 3.05 0.02 2 83 14 14 ARG HE H 7.13 0.02 1 84 14 14 ARG HG2 H 1.62 0.02 1 85 14 14 ARG HG3 H 1.47 0.02 1 86 15 15 PHE H H 8.37 0.02 1 87 15 15 PHE HA H 4.28 0.02 1 88 15 15 PHE HB2 H 3.10 0.02 1 89 15 15 PHE HB3 H 2.73 0.02 1 90 15 15 PHE HD1 H 7.13 0.02 3 91 15 15 PHE HD2 H 7.13 0.02 3 92 15 15 PHE HE1 H 7.23 0.02 3 93 15 15 PHE HE2 H 7.23 0.02 3 94 16 16 ASN H H 8.37 0.02 1 95 16 16 ASN HA H 4.68 0.02 1 96 16 16 ASN HB2 H 2.94 0.02 2 97 16 16 ASN HB3 H 2.85 0.02 2 98 16 16 ASN HD21 H 7.58 0.02 1 99 16 16 ASN HD22 H 6.73 0.02 1 100 17 17 SER H H 8.05 0.02 1 101 17 17 SER HA H 4.38 0.02 1 102 17 17 SER HB2 H 3.98 0.02 2 103 17 17 SER HB3 H 3.98 0.02 2 104 18 18 GLY H H 8.12 0.02 1 105 18 18 GLY HA2 H 3.90 0.02 2 106 18 18 GLY HA3 H 3.90 0.02 2 107 19 19 TYR H H 7.86 0.02 1 108 19 19 TYR HA H 4.50 0.02 1 109 19 19 TYR HB2 H 3.07 0.02 1 110 19 19 TYR HB3 H 2.90 0.02 1 111 19 19 TYR HD1 H 7.10 0.02 3 112 19 19 TYR HD2 H 7.10 0.02 3 113 19 19 TYR HE1 H 6.83 0.02 3 114 19 19 TYR HE2 H 6.83 0.02 3 115 20 20 ILE H H 7.79 0.02 1 116 20 20 ILE HA H 4.13 0.02 1 117 20 20 ILE HB H 1.85 0.02 1 118 20 20 ILE HD1 H 0.87 0.02 1 119 20 20 ILE HG12 H 1.46 0.02 1 120 20 20 ILE HG13 H 1.14 0.02 1 121 20 20 ILE HG2 H 0.94 0.02 1 122 21 21 LYS H H 8.16 0.02 1 123 21 21 LYS HA H 4.35 0.02 1 124 21 21 LYS HB2 H 1.92 0.02 1 125 21 21 LYS HB3 H 1.80 0.02 1 126 21 21 LYS HD2 H 1.70 0.02 2 127 21 21 LYS HD3 H 1.70 0.02 2 128 21 21 LYS HE2 H 3.00 0.02 2 129 21 21 LYS HE3 H 3.00 0.02 2 130 21 21 LYS HG2 H 1.45 0.02 2 131 21 21 LYS HG3 H 1.45 0.02 2 stop_ save_