data_16452 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the C-terminal domain of pUL89 ; _BMRB_accession_number 16452 _BMRB_flat_file_name bmr16452.str _Entry_type original _Submission_date 2009-08-18 _Accession_date 2009-08-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Structure of the C-terminal domain of pUL89 from human cytomegalovirus terminase complex' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Couvreux Anthony . . 2 Hantz Sebastien . . 3 Marquant Rodrigue . . 4 Champier Gael . . 5 Alain Sophie . . 6 Morellet Nelly . . 7 Bouaziz Serge . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 394 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Identification of the Interaction Domain of the Small Terminase Subunit pUL89 with the Large Subunit pUL56 of Human Cytomegalovirus' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16846228 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Thoma Corina . . 2 Borst Eva . . 3 Messerle Martin . . 4 Rieger Manuela . . 5 Hwang Jae-Seon . . 6 Bogner Elke . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 45 _Journal_issue 29 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8855 _Page_last 8863 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name pUL89 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label pUL89-Cter $pUL89-Cter 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-Cter _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pUL89-Cter _Molecular_mass 7916.990 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; DQNHIEQPFYLMGRDKALAV EQFISRFNSGYIKASQELVS YTIKLSHDPIEYLLEQIQNL HRVTLAEG ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 GLN 3 ASN 4 HIS 5 ILE 6 GLU 7 GLN 8 PRO 9 PHE 10 TYR 11 LEU 12 MET 13 GLY 14 ARG 15 ASP 16 LYS 17 ALA 18 LEU 19 ALA 20 VAL 21 GLU 22 GLN 23 PHE 24 ILE 25 SER 26 ARG 27 PHE 28 ASN 29 SER 30 GLY 31 TYR 32 ILE 33 LYS 34 ALA 35 SER 36 GLN 37 GLU 38 LEU 39 VAL 40 SER 41 TYR 42 THR 43 ILE 44 LYS 45 LEU 46 SER 47 HIS 48 ASP 49 PRO 50 ILE 51 GLU 52 TYR 53 LEU 54 LEU 55 GLU 56 GLN 57 ILE 58 GLN 59 ASN 60 LEU 61 HIS 62 ARG 63 VAL 64 THR 65 LEU 66 ALA 67 GLU 68 GLY 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 PDB 2KN8 "Nmr Structure Of The C-Terminal Domain Of Pul89" 100.00 68 100.00 100.00 1.68e-41 PDB 3N4P "Human Cytomegalovirus Terminase Nuclease Domain" 100.00 279 100.00 100.00 1.45e-39 PDB 3N4Q "Human Cytomegalovirus Terminase Nuclease Domain, Mn Soaked" 100.00 279 100.00 100.00 1.45e-39 EMBL CAA35363 "HCMVUL89 [Human herpesvirus 5]" 100.00 674 100.00 100.00 6.18e-38 GB AAC40814 "UL89 protein [human herpesvirus 5]" 100.00 378 100.00 100.00 4.08e-39 GB AAR31641 "DNA packaging terminase subunit 1 [Human herpesvirus 5]" 100.00 674 100.00 100.00 6.31e-38 GB AAS48974 "UL89 [Human herpesvirus 5]" 100.00 674 100.00 100.00 6.31e-38 GB ABF47048 "DNA cleavage and packaging protein large subunit [Human herpesvirus 5]" 100.00 674 100.00 100.00 6.12e-38 GB ABF47049 "DNA cleavage and packaging protein large subunit [Human herpesvirus 5]" 100.00 674 100.00 100.00 6.31e-38 REF YP_081537 "DNA packaging terminase subunit 1 [Human herpesvirus 5]" 100.00 674 100.00 100.00 6.31e-38 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 6.31e-38 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 6.18e-38 TPG DAA00186 "TPA: DNA packaging terminase subunit 1 [Human herpesvirus 5]" 100.00 674 100.00 100.00 6.18e-38 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $pUL89-Cter . . . . . . 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 $pUL89-Cter 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N and 13C labelled amino acids L578, V587, V606, L620, L621 have been incorporated during chemical synthesis' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pUL89-Cter 0.8 mM 'natural abundance' H2O 50 % 'natural abundance' acetonitril 50 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.19 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details 'equipped with Bruker Cryo-probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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 283 . K pH 3.2 . pH pressure 1 . atm 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 4.928 internal direct . . . 1.0 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_ _Software_label $X-PLOR_NIH stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name pUL89-Cter _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 ASP HA H 4.132 0.0 1 2 1 1 ASP HB2 H 2.812 0.0 . 3 1 1 ASP HB3 H 2.761 0.0 2 4 2 2 GLN HA H 4.169 0.0 1 5 2 2 GLN HB2 H 1.981 0.0 . 6 2 2 GLN HB3 H 1.868 0.0 2 7 2 2 GLN HG2 H 2.237 0.0 . 8 2 2 GLN H H 8.694 0.0 . 9 3 3 ASN HA H 4.508 0.0 1 10 3 3 ASN HB2 H 2.597 0.0 . 11 3 3 ASN H H 8.158 0.0 . 12 3 3 ASN HD21 H 7.547 0.0 . 13 3 3 ASN HD22 H 6.734 0.0 . 14 4 4 HIS HA H 4.589 0.0 1 15 4 4 HIS HB2 H 3.188 0.0 . 16 4 4 HIS HB3 H 2.994 0.0 2 17 4 4 HIS HD2 H 7.179 0.0 . 18 4 4 HIS HE1 H 8.490 0.0 . 19 4 4 HIS H H 8.020 0.0 . 20 5 5 ILE HA H 4.017 0.0 1 21 5 5 ILE HB H 1.750 0.0 1 22 5 5 ILE HD1 H 0.7917 0.0 . 23 5 5 ILE HG13 H 1.077 0.0 . 24 5 5 ILE HG12 H 1.077 0.0 . 25 5 5 ILE H H 7.956 0.0 . 26 6 6 GLU HA H 4.255 0.0 1 27 6 6 GLU HB2 H 1.970 0.0 . 28 6 6 GLU HB3 H 1.836 0.0 2 29 6 6 GLU HG2 H 2.285 0.0 . 30 6 6 GLU H H 8.174 0.0 . 31 7 7 GLN HA H 4.470 0.0 1 32 7 7 GLN HB2 H 1.972 0.0 . 33 7 7 GLN HB3 H 1.815 0.0 2 34 7 7 GLN HG2 H 2.250 0.0 . 35 7 7 GLN H H 8.009 0.0 . 36 7 7 GLN HE21 H 7.321 0.0 . 37 7 7 GLN HE22 H 6.620 0.0 . 38 8 8 PRO HA H 4.213 0.0 1 39 8 8 PRO HB2 H 2.065 0.0 . 40 8 8 PRO HB3 H 1.510 0.0 2 41 8 8 PRO HD2 H 3.624 0.0 . 42 8 8 PRO HD3 H 3.542 0.0 2 43 8 8 PRO HG2 H 1.980 0.0 . 44 8 8 PRO HG3 H 1.780 0.0 2 45 9 9 PHE HA H 4.342 0.0 1 46 9 9 PHE HB2 H 2.966 0.0 . 47 9 9 PHE HD2 H 7.081 0.0 3 48 9 9 PHE HD1 H 7.081 0.0 3 49 9 9 PHE HE1 H 7.243 0.0 3 50 9 9 PHE HE2 H 7.243 0.0 3 51 9 9 PHE H H 7.898 0.0 . 52 10 10 TYR HA H 4.281 0.0 1 53 10 10 TYR HB2 H 2.932 0.0 . 54 10 10 TYR HD1 H 6.979 0.0 3 55 10 10 TYR HD2 H 6.979 0.0 3 56 10 10 TYR HE2 H 6.711 0.0 3 57 10 10 TYR HE1 H 6.711 0.0 3 58 10 10 TYR H H 7.523 0.0 . 59 11 11 LEU HA H 4.082 0.0 1 60 11 11 LEU HB2 H 1.527 0.0 . 61 11 11 LEU HB3 H 1.442 0.0 2 62 11 11 LEU HD2 H 0.7973 0.0 . 63 11 11 LEU HG H 1.421 0.0 1 64 11 11 LEU H H 7.665 0.0 . 65 12 12 MET HA H 4.210 0.0 1 66 12 12 MET HB2 H 1.974 0.0 . 67 12 12 MET HG2 H 2.529 0.0 . 68 12 12 MET HG3 H 2.441 0.0 2 69 12 12 MET H H 7.823 0.0 . 70 13 13 GLY HA2 H 3.841 0.0 . 71 13 13 GLY HA3 H 3.791 0.0 2 72 13 13 GLY H H 8.055 0.0 . 73 14 14 ARG HA H 3.986 0.0 1 74 14 14 ARG HB2 H 1.763 0.0 . 75 14 14 ARG HB3 H 1.706 0.0 2 76 14 14 ARG HD2 H 3.065 0.0 2 77 14 14 ARG HD3 H 3.065 0.0 2 78 14 14 ARG HG2 H 1.586 0.0 . 79 14 14 ARG HG3 H 1.470 0.0 2 80 14 14 ARG H H 8.081 0.0 . 81 14 14 ARG HH11 H 7.143 0.0 . 82 15 15 ASP HA H 4.344 0.0 1 83 15 15 ASP HB2 H 2.678 0.0 . 84 15 15 ASP H H 8.291 0.0 . 85 16 16 LYS HA H 3.986 0.0 1 86 16 16 LYS HB2 H 1.762 0.0 . 87 16 16 LYS HD3 H 1.546 0.0 . 88 16 16 LYS HD2 H 1.546 0.0 . 89 16 16 LYS HE2 H 2.833 0.0 2 90 16 16 LYS HE3 H 2.833 0.0 2 91 16 16 LYS HG2 H 1.395 0.0 . 92 16 16 LYS HG3 H 1.307 0.0 2 93 16 16 LYS H H 7.935 0.0 . 94 17 17 ALA HA H 4.001 0.0 1 95 17 17 ALA HB H 1.362 0.0 1 96 17 17 ALA H H 7.923 0.0 . 97 18 18 LEU HA H 4.006 0.0 1 98 18 18 LEU HB2 H 1.691 0.0 . 99 18 18 LEU HB3 H 1.557 0.0 2 100 18 18 LEU HD1 H 0.8700 0.0 2 101 18 18 LEU HD2 H 0.8240 0.0 2 102 18 18 LEU H H 7.977 0.0 . 103 19 19 ALA HA H 4.080 0.0 1 104 19 19 ALA HB H 1.435 0.0 1 105 19 19 ALA H H 7.765 0.0 . 106 20 20 VAL HA H 3.685 0.0 1 107 20 20 VAL HB H 2.149 0.0 1 108 20 20 VAL HG1 H 0.9898 0.0 2 109 20 20 VAL HG2 H 0.9177 0.0 2 110 20 20 VAL H H 8.080 0.0 . 111 21 21 GLU HA H 3.940 0.0 1 112 21 21 GLU HB2 H 2.147 0.0 . 113 21 21 GLU HG2 H 2.537 0.0 . 114 21 21 GLU HG3 H 2.400 0.0 2 115 21 21 GLU H H 8.171 0.0 . 116 22 22 GLN HA H 3.946 0.0 1 117 22 22 GLN HB2 H 2.154 0.0 . 118 22 22 GLN HB3 H 1.999 0.0 2 119 22 22 GLN HG2 H 2.452 0.0 . 120 22 22 GLN HG3 H 2.285 0.0 2 121 22 22 GLN H H 8.428 0.0 . 122 22 22 GLN HE21 H 7.077 0.0 . 123 22 22 GLN HE22 H 6.763 0.0 . 124 23 23 PHE HA H 4.149 0.0 1 125 23 23 PHE HB2 H 3.334 0.0 . 126 23 23 PHE HB3 H 3.190 0.0 2 127 23 23 PHE HD2 H 7.166 0.0 3 128 23 23 PHE HD1 H 7.166 0.0 3 129 23 23 PHE HE2 H 7.182 0.0 3 130 23 23 PHE HE1 H 7.182 0.0 3 131 23 23 PHE H H 8.120 0.0 . 132 24 24 ILE HA H 3.588 0.0 1 133 24 24 ILE HB H 1.913 0.0 1 134 24 24 ILE HD1 H 0.8030 0.0 . 135 24 24 ILE HG12 H 1.835 0.0 . 136 24 24 ILE HG13 H 1.226 0.0 2 137 24 24 ILE HG2 H 0.8884 0.0 1 138 24 24 ILE H H 8.597 0.0 . 139 25 25 SER HA H 4.189 0.0 1 140 25 25 SER HB2 H 3.920 0.0 . 141 25 25 SER HB3 H 3.885 0.0 2 142 25 25 SER H H 8.128 0.0 . 143 26 26 ARG HA H 3.959 0.0 1 144 26 26 ARG HB2 H 1.683 0.0 . 145 26 26 ARG HB3 H 1.623 0.0 2 146 26 26 ARG HD2 H 2.999 0.0 2 147 26 26 ARG HD3 H 2.999 0.0 2 148 26 26 ARG HG2 H 1.410 0.0 . 149 26 26 ARG H H 7.870 0.0 . 150 26 26 ARG HH11 H 7.117 0.0 . 151 27 27 PHE HA H 4.083 0.0 1 152 27 27 PHE HB2 H 3.028 0.0 . 153 27 27 PHE HB3 H 2.638 0.0 2 154 27 27 PHE HD2 H 7.096 0.0 3 155 27 27 PHE HD1 H 7.096 0.0 3 156 27 27 PHE HE1 H 7.131 0.0 3 157 27 27 PHE HE2 H 7.131 0.0 3 158 27 27 PHE H H 8.228 0.0 . 159 28 28 ASN HA H 4.482 0.0 1 160 28 28 ASN HB2 H 2.799 0.0 . 161 28 28 ASN HB3 H 2.747 0.0 2 162 28 28 ASN H H 8.381 0.0 . 163 28 28 ASN HD21 H 7.276 0.0 . 164 28 28 ASN HD22 H 6.505 0.0 . 165 29 29 SER HA H 4.123 0.0 1 166 29 29 SER HB2 H 3.898 0.0 . 167 29 29 SER HB3 H 3.871 0.0 2 168 29 29 SER H H 8.150 0.0 . 169 30 30 GLY HA2 H 3.761 0.0 2 170 30 30 GLY HA3 H 3.761 0.0 2 171 30 30 GLY H H 8.121 0.0 . 172 31 31 TYR HA H 4.092 0.0 1 173 31 31 TYR HB2 H 2.983 0.0 . 174 31 31 TYR HB3 H 2.776 0.0 2 175 31 31 TYR HD1 H 6.926 0.0 3 176 31 31 TYR HD2 H 6.926 0.0 3 177 31 31 TYR HE1 H 6.664 0.0 3 178 31 31 TYR HE2 H 6.664 0.0 3 179 31 31 TYR H H 8.032 0.0 . 180 32 32 ILE HA H 3.578 0.0 1 181 32 32 ILE HB H 1.858 0.0 1 182 32 32 ILE HD1 H 0.8104 0.0 . 183 32 32 ILE HG13 H 1.163 0.0 . 184 32 32 ILE HG12 H 1.163 0.0 . 185 32 32 ILE H H 8.076 0.0 . 186 33 33 LYS HB2 H 1.676 0.0 2 187 33 33 LYS HB3 H 1.676 0.0 2 188 33 33 LYS HD3 H 1.411 0.0 . 189 33 33 LYS HD2 H 1.411 0.0 . 190 33 33 LYS HE3 H 2.819 0.0 2 191 33 33 LYS HE2 H 2.819 0.0 2 192 33 33 LYS HG2 H 1.314 0.0 . 193 33 33 LYS H H 7.933 0.0 . 194 34 34 ALA HA H 4.006 0.0 1 195 34 34 ALA HB H 1.307 0.0 1 196 34 34 ALA H H 8.072 0.0 . 197 35 35 SER HA H 3.989 0.0 1 198 35 35 SER HB2 H 3.846 0.0 . 199 35 35 SER HB3 H 3.658 0.0 2 200 35 35 SER H H 8.012 0.0 . 201 36 36 GLN HA H 3.922 0.0 1 202 36 36 GLN HB2 H 2.179 0.0 . 203 36 36 GLN HG2 H 2.471 0.0 . 204 36 36 GLN HG3 H 2.264 0.0 2 205 36 36 GLN H H 8.102 0.0 . 206 36 36 GLN HE21 H 7.102 0.0 . 207 36 36 GLN HE22 H 6.513 0.0 . 208 37 37 GLU HA H 3.985 0.0 1 209 37 37 GLU HB2 H 2.181 0.0 . 210 37 37 GLU HB3 H 2.123 0.0 2 211 37 37 GLU HG2 H 2.487 0.0 . 212 37 37 GLU HG3 H 2.355 0.0 2 213 37 37 GLU H H 8.133 0.0 . 214 38 38 LEU HA H 4.163 0.0 1 215 38 38 LEU HB2 H 1.868 0.0 . 216 38 38 LEU HB3 H 1.680 0.0 2 217 38 38 LEU HD1 H 0.8425 0.0 . 218 38 38 LEU HD2 H 0.8425 0.0 . 219 38 38 LEU HG H 1.749 0.0 . 220 39 39 VAL HA H 3.654 0.0 1 221 39 39 VAL HB H 2.109 0.0 1 222 39 39 VAL HG1 H 1.008 0.0 2 223 39 39 VAL HG2 H 0.8779 0.0 2 224 39 39 VAL H H 8.130 0.0 . 225 40 40 SER HA H 4.029 0.0 1 226 40 40 SER HB2 H 3.889 0.0 . 227 40 40 SER HB3 H 3.828 0.0 2 228 40 40 SER H H 8.049 0.0 . 229 41 41 TYR HA H 4.170 0.0 1 230 41 41 TYR HB2 H 3.103 0.0 . 231 41 41 TYR HD1 H 7.008 0.0 3 232 41 41 TYR HD2 H 7.008 0.0 3 233 41 41 TYR HE2 H 6.678 0.0 3 234 41 41 TYR HE1 H 6.678 0.0 3 235 41 41 TYR H H 8.252 0.0 . 236 42 42 THR HA H 3.721 0.0 1 237 42 42 THR HB H 4.281 0.0 1 238 42 42 THR HG2 H 1.164 0.0 1 239 42 42 THR H H 8.107 0.0 . 240 43 43 ILE HA H 3.656 0.0 1 241 43 43 ILE HB H 1.850 0.0 1 242 43 43 ILE HD1 H 0.7485 0.0 . 243 43 43 ILE HG13 H 1.046 0.0 . 244 43 43 ILE HG12 H 1.046 0.0 . 245 43 43 ILE H H 8.212 0.0 . 246 44 44 LYS HA H 3.934 0.0 1 247 44 44 LYS HB2 H 1.775 0.0 . 248 44 44 LYS HB3 H 1.775 0.0 . 249 44 44 LYS HD3 H 1.546 0.0 . 250 44 44 LYS HD2 H 1.546 0.0 . 251 44 44 LYS HE2 H 2.836 0.0 2 252 44 44 LYS HE3 H 2.836 0.0 2 253 44 44 LYS HG2 H 1.453 0.0 . 254 44 44 LYS H H 7.872 0.0 . 255 45 45 LEU HA H 3.966 0.0 1 256 45 45 LEU HB2 H 1.772 0.0 . 257 45 45 LEU HB3 H 1.471 0.0 2 258 45 45 LEU HG H 1.434 0.0 1 259 45 45 LEU H H 7.969 0.0 . 260 46 46 SER HA H 4.135 0.0 1 261 46 46 SER HB2 H 3.803 0.0 . 262 46 46 SER HB3 H 3.741 0.0 2 263 46 46 SER H H 7.643 0.0 . 264 47 47 HIS HA H 4.568 0.0 1 265 47 47 HIS HB2 H 3.286 0.0 . 266 47 47 HIS HB3 H 3.048 0.0 2 267 47 47 HIS HD2 H 7.232 0.0 . 268 47 47 HIS HE1 H 8.483 0.0 . 269 47 47 HIS H H 7.783 0.0 . 270 48 48 ASP HA H 4.877 0.0 1 271 48 48 ASP HB2 H 2.845 0.0 . 272 48 48 ASP HB3 H 2.713 0.0 2 273 48 48 ASP H H 7.980 0.0 . 274 49 49 PRO HA H 4.321 0.0 1 275 49 49 PRO HB2 H 2.285 0.0 . 276 49 49 PRO HB3 H 1.969 0.0 2 277 49 49 PRO HD3 H 3.758 0.0 2 278 49 49 PRO HD2 H 3.758 0.0 2 279 49 49 PRO HG2 H 1.997 0.0 . 280 49 49 PRO HG3 H 1.895 0.0 2 281 50 50 ILE HA H 3.841 0.0 1 282 50 50 ILE HB H 1.948 0.0 1 283 50 50 ILE HD1 H 0.8333 0.0 . 284 50 50 ILE HG12 H 1.505 0.0 . 285 50 50 ILE HG13 H 1.239 0.0 2 286 50 50 ILE H H 7.861 0.0 . 287 51 51 GLU HA H 3.910 0.0 1 288 51 51 GLU HB2 H 1.970 0.0 . 289 51 51 GLU HG2 H 2.354 0.0 . 290 51 51 GLU HG3 H 2.321 0.0 2 291 51 51 GLU H H 7.752 0.0 . 292 52 52 TYR HA H 4.076 0.0 1 293 52 52 TYR HB2 H 2.999 0.0 . 294 52 52 TYR HD2 H 6.982 0.0 3 295 52 52 TYR HD1 H 6.982 0.0 3 296 52 52 TYR HE1 H 6.663 0.0 3 297 52 52 TYR HE2 H 6.663 0.0 3 298 52 52 TYR H H 7.831 0.0 . 299 53 53 LEU HA H 3.977 0.0 1 300 53 53 LEU HB2 H 1.732 0.0 . 301 53 53 LEU HB3 H 1.660 0.0 2 302 53 53 LEU HD1 H 0.9017 0.0 2 303 53 53 LEU HD2 H 0.8754 0.0 2 304 53 53 LEU HG H 1.658 0.0 1 305 53 53 LEU H H 7.788 0.0 . 306 54 54 LEU HA H 3.900 0.0 1 307 54 54 LEU HB2 H 1.771 0.0 . 308 54 54 LEU HD1 H 0.8070 0.0 2 309 54 54 LEU HD2 H 0.7750 0.0 2 310 54 54 LEU HG H 1.422 0.0 1 311 54 54 LEU H H 8.240 0.0 . 312 55 55 GLU HA H 3.895 0.0 1 313 55 55 GLU HB2 H 2.064 0.0 . 314 55 55 GLU HB3 H 1.985 0.0 2 315 55 55 GLU HG2 H 2.519 0.0 . 316 55 55 GLU HG3 H 2.295 0.0 2 317 55 55 GLU H H 8.080 0.0 . 318 56 56 GLN HA H 3.959 0.0 1 319 56 56 GLN HB2 H 1.977 0.0 . 320 56 56 GLN HG2 H 2.100 0.0 . 321 56 56 GLN HG3 H 2.058 0.0 2 322 56 56 GLN H H 7.946 0.0 . 323 56 56 GLN HE21 H 6.532 0.0 . 324 56 56 GLN HE22 H 6.451 0.0 . 325 57 57 ILE HA H 3.590 0.0 1 326 57 57 ILE HB H 1.864 0.0 1 327 57 57 ILE HD1 H 0.7865 0.0 . 328 57 57 ILE HG13 H 1.700 0.0 . 329 57 57 ILE HG12 H 1.700 0.0 . 330 57 57 ILE HG2 H 1.055 0.0 1 331 57 57 ILE H H 8.153 0.0 . 332 58 58 GLN HA H 3.957 0.0 1 333 58 58 GLN HB2 H 2.061 0.0 . 334 58 58 GLN HB3 H 1.981 0.0 2 335 58 58 GLN HG2 H 2.376 0.0 . 336 58 58 GLN HG3 H 2.268 0.0 2 337 58 58 GLN H H 8.087 0.0 . 338 58 58 GLN HE21 H 7.101 0.0 . 339 58 58 GLN HE22 H 6.585 0.0 . 340 59 59 ASN HA H 4.405 0.0 1 341 59 59 ASN HB2 H 2.745 0.0 . 342 59 59 ASN HB3 H 2.722 0.0 2 343 59 59 ASN H H 8.140 0.0 . 344 59 59 ASN HD21 H 7.399 0.0 . 345 59 59 ASN HD22 H 6.730 0.0 . 346 60 60 LEU HA H 4.048 0.0 1 347 60 60 LEU HB2 H 1.683 0.0 . 348 60 60 LEU HB3 H 1.539 0.0 2 349 60 60 LEU HD1 H 0.8255 0.0 2 350 60 60 LEU HD2 H 0.8000 0.0 2 351 60 60 LEU HG H 1.541 0.0 1 352 60 60 LEU H H 7.969 0.0 . 353 61 61 HIS HA H 4.407 0.0 1 354 61 61 HIS HB2 H 3.288 0.0 . 355 61 61 HIS HB3 H 3.158 0.0 2 356 61 61 HIS HD2 H 7.232 0.0 . 357 61 61 HIS HE1 H 8.434 0.0 . 358 61 61 HIS H H 8.058 0.0 . 359 62 62 ARG HA H 4.031 0.0 1 360 62 62 ARG HB2 H 1.845 0.0 . 361 62 62 ARG HB3 H 1.667 0.0 2 362 62 62 ARG HD3 H 3.132 0.0 2 363 62 62 ARG HD2 H 3.132 0.0 2 364 62 62 ARG HG2 H 1.520 0.0 . 365 62 62 ARG H H 7.891 0.0 . 366 62 62 ARG HH11 H 7.197 0.0 . 367 63 63 VAL HA H 3.898 0.0 1 368 63 63 VAL HB H 2.093 0.0 1 369 63 63 VAL HG1 H 0.9389 0.0 2 370 63 63 VAL HG2 H 0.8650 0.0 2 371 63 63 VAL H H 7.939 0.0 . 372 64 64 THR HA H 4.115 0.0 1 373 64 64 THR HB H 4.116 0.0 1 374 64 64 THR HG2 H 1.116 0.0 1 375 64 64 THR H H 7.810 0.0 . 376 65 65 LEU HA H 4.793 0.0 1 377 65 65 LEU HB2 H 1.594 0.0 . 378 65 65 LEU HB3 H 1.462 0.0 2 379 65 65 LEU HD1 H 0.7720 0.0 . 380 65 65 LEU HD2 H 0.7660 0.0 . 381 65 65 LEU HG H 1.461 0.0 1 382 65 65 LEU H H 7.814 0.0 . 383 66 66 ALA HA H 4.156 0.0 1 384 66 66 ALA HB H 1.323 0.0 1 385 66 66 ALA H H 7.783 0.0 . 386 67 67 GLU HA H 4.253 0.0 1 387 67 67 GLU HB2 H 2.062 0.0 . 388 67 67 GLU HB3 H 1.904 0.0 2 389 67 67 GLU HG2 H 2.416 0.0 . 390 67 67 GLU HG3 H 2.354 0.0 2 391 67 67 GLU H H 7.850 0.0 . 392 68 68 GLY HA2 H 3.982 0.0 . 393 68 68 GLY HA3 H 3.840 0.0 2 394 68 68 GLY H H 7.760 0.0 . stop_ save_