data_19390 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the EBNA-2 N-terminal Dimerization (END) domain from the Epstein-Barr virus ; _BMRB_accession_number 19390 _BMRB_flat_file_name bmr19390.str _Entry_type original _Submission_date 2013-07-26 _Accession_date 2013-07-26 _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 Friberg Anders . . 2 Sattler Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 337 "13C chemical shifts" 211 "15N chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-08 original BMRB . stop_ _Original_release_date 2015-06-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The EBNA-2 N-Terminal Transactivation Domain Folds into a Dimeric Structure Required for Target Gene Activation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26024477 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Friberg Anders . . 2 Thumann Sybille . . 3 Hennig Janosch . . 4 Zou Peijian . . 5 Ling Paul D. . 6 Sattler Michael . . 7 Kempkes Bettina . . stop_ _Journal_abbreviation 'Plos Pathog.' _Journal_volume 11 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1004910 _Page_last e1004910 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'EBNA-2 N-terminal Dimerization (END) domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'END domain, chain 1' $END_domain 'END domain, chain 2' $END_domain 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_END_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common END_domain _Molecular_mass 6663.513 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 62 _Mol_residue_sequence ; GAMEMPTFYLALHGGQTYHL IVDTDSLGNPSLSVIPSNPY QEQLSDTPLIPLTIFVGENT GV ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLU 5 MET 6 PRO 7 THR 8 PHE 9 TYR 10 LEU 11 ALA 12 LEU 13 HIS 14 GLY 15 GLY 16 GLN 17 THR 18 TYR 19 HIS 20 LEU 21 ILE 22 VAL 23 ASP 24 THR 25 ASP 26 SER 27 LEU 28 GLY 29 ASN 30 PRO 31 SER 32 LEU 33 SER 34 VAL 35 ILE 36 PRO 37 SER 38 ASN 39 PRO 40 TYR 41 GLN 42 GLU 43 GLN 44 LEU 45 SER 46 ASP 47 THR 48 PRO 49 LEU 50 ILE 51 PRO 52 LEU 53 THR 54 ILE 55 PHE 56 VAL 57 GLY 58 GLU 59 ASN 60 THR 61 GLY 62 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2N2J "Solution Structure Of The Ebna-2 N-terminal Dimerization (end) Domain From The Epstein-barr Virus" 100.00 62 100.00 100.00 1.93e-35 DBJ BAP94392 "Epstein-Barr nuclear antigen 2 [Human herpesvirus 4]" 93.55 480 100.00 100.00 5.37e-31 DBJ BAQ20285 "Epstein-Barr nuclear antigen 2 [Human herpesvirus 4]" 93.55 487 100.00 100.00 4.32e-31 EMBL CAA24877 "unnamed protein product [Human herpesvirus 4]" 93.55 487 100.00 100.00 4.32e-31 EMBL CAD53395 "EBNA-2 nuclear protein [Human herpesvirus 4]" 93.55 487 100.00 100.00 4.32e-31 EMBL CEP79167 "EBNA-2 [Human herpesvirus 4]" 91.94 487 98.25 98.25 3.57e-29 EMBL CEQ32332 "EBNA-2 [Human herpesvirus 4]" 91.94 488 100.00 100.00 8.75e-30 EMBL CEQ32414 "EBNA-2 [Human herpesvirus 4]" 91.94 487 98.25 100.00 3.57e-29 GB AAA45903 "nuclear protein EBNA2 [Human herpesvirus 4]" 93.55 490 100.00 100.00 3.89e-31 GB AAY41099 "unknown [Human herpesvirus 4]" 93.55 451 98.28 100.00 3.86e-30 GB AFY97831 "EBNA-2 [Human herpesvirus 4]" 93.55 486 98.28 100.00 1.22e-30 GB AFY97916 "EBNA-2 [Human herpesvirus 4]" 93.55 486 100.00 100.00 4.90e-31 GB AGL80643 "EBNA-2 [Human herpesvirus 4]" 93.55 487 98.28 98.28 2.05e-30 REF YP_401644 "EBNA-2 nuclear protein [Human herpesvirus 4]" 93.55 487 100.00 100.00 4.32e-31 SP P12978 "RecName: Full=Epstein-Barr nuclear antigen 2; Short=EBNA-2; Short=EBV nuclear antigen 2" 93.55 487 100.00 100.00 4.32e-31 SP Q3KSV2 "RecName: Full=Epstein-Barr nuclear antigen 2; Short=EBNA-2; Short=EBV nuclear antigen 2 [Human herpesvirus 4]" 93.55 451 98.28 100.00 3.86e-30 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $END_domain 'Epstein-Barr virus' 10377 Viruses . Lymphocryptovirus 'Human herpesvirus 4' B95-8 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 $END_domain 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET-24d 'The modified vector contained a double Z-tag for increased solubility, as well as a 6xHis-tag to facilitate purification.' 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 $END_domain 1 mM '[U-13C; U-15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' NaN3 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' 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_ARIA _Saveframe_category software _Name ARIA _Version 2.2 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength various _Details . 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_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Buffer: 20 mM sodium phosphate, pH 6.9, 20 mM NaCl, and 0.02% NaN3' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 6.9 . pH pressure 1 . atm temperature 323 . 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 water C 13 protons ppm 4.534 internal indirect . . . 0.251449530 water H 1 protons ppm 4.534 internal direct . . . 1.000000000 water N 15 protons ppm 4.534 internal 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-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 'END domain, chain 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 1 1 GLY HA2 H 3.846 0.020 2 2 1 1 GLY HA3 H 3.846 0.020 2 3 1 1 GLY CA C 43.923 0.200 1 4 2 2 ALA HA H 4.391 0.020 1 5 2 2 ALA HB H 1.440 0.020 1 6 2 2 ALA CA C 52.919 0.200 1 7 2 2 ALA CB C 19.616 0.200 1 8 3 3 MET HA H 4.488 0.020 1 9 3 3 MET HE H 2.116 0.020 1 10 3 3 MET CA C 55.738 0.200 1 11 3 3 MET CE C 17.170 0.200 1 12 4 4 GLU H H 8.288 0.020 1 13 4 4 GLU HA H 4.365 0.020 1 14 4 4 GLU HB2 H 1.967 0.020 1 15 4 4 GLU HB3 H 2.092 0.020 1 16 4 4 GLU HG2 H 2.268 0.020 2 17 4 4 GLU HG3 H 2.268 0.020 2 18 4 4 GLU CA C 56.625 0.200 1 19 4 4 GLU CB C 30.398 0.050 1 20 4 4 GLU CG C 36.369 0.200 1 21 4 4 GLU N N 121.531 0.200 1 22 5 5 MET H H 8.139 0.020 1 23 5 5 MET HA H 4.877 0.020 1 24 5 5 MET HB2 H 2.129 0.020 1 25 5 5 MET HB3 H 1.990 0.020 1 26 5 5 MET HG2 H 2.601 0.020 1 27 5 5 MET HG3 H 2.547 0.020 1 28 5 5 MET HE H 2.044 0.020 1 29 5 5 MET CA C 53.509 0.200 1 30 5 5 MET CB C 33.467 0.012 1 31 5 5 MET CG C 32.342 0.056 1 32 5 5 MET CE C 17.523 0.200 1 33 5 5 MET N N 121.777 0.200 1 34 6 6 PRO HA H 4.335 0.020 1 35 6 6 PRO HB2 H 1.883 0.020 1 36 6 6 PRO HB3 H 2.238 0.020 1 37 6 6 PRO HG2 H 2.114 0.020 2 38 6 6 PRO HG3 H 2.114 0.020 2 39 6 6 PRO HD2 H 3.956 0.020 2 40 6 6 PRO HD3 H 3.956 0.020 2 41 6 6 PRO CA C 63.752 0.200 1 42 6 6 PRO CB C 31.890 0.026 1 43 6 6 PRO CG C 27.592 0.200 1 44 6 6 PRO CD C 50.807 0.200 1 45 7 7 THR H H 7.598 0.003 1 46 7 7 THR HA H 4.882 0.020 1 47 7 7 THR HB H 3.626 0.020 1 48 7 7 THR HG2 H 0.611 0.020 1 49 7 7 THR CA C 61.507 0.200 1 50 7 7 THR CB C 71.440 0.200 1 51 7 7 THR CG2 C 21.432 0.200 1 52 7 7 THR N N 117.518 0.049 1 53 8 8 PHE H H 8.939 0.020 1 54 8 8 PHE HA H 4.688 0.001 1 55 8 8 PHE HB2 H 2.609 0.020 1 56 8 8 PHE HB3 H 2.963 0.020 1 57 8 8 PHE HD1 H 7.181 0.020 3 58 8 8 PHE HD2 H 7.181 0.020 3 59 8 8 PHE HE1 H 7.244 0.020 3 60 8 8 PHE HE2 H 7.244 0.020 3 61 8 8 PHE HZ H 7.239 0.020 1 62 8 8 PHE CA C 56.645 0.039 1 63 8 8 PHE CB C 42.383 0.003 1 64 8 8 PHE CD1 C 132.871 0.161 3 65 8 8 PHE CD2 C 132.871 0.161 3 66 8 8 PHE CE1 C 130.974 0.200 3 67 8 8 PHE CE2 C 130.974 0.200 3 68 8 8 PHE CZ C 129.301 0.200 1 69 8 8 PHE N N 123.123 0.200 1 70 9 9 TYR H H 8.503 0.002 1 71 9 9 TYR HA H 5.334 0.020 1 72 9 9 TYR HB2 H 2.874 0.020 1 73 9 9 TYR HB3 H 3.039 0.020 1 74 9 9 TYR HD1 H 7.184 0.020 3 75 9 9 TYR HD2 H 7.184 0.020 3 76 9 9 TYR HE1 H 6.726 0.020 3 77 9 9 TYR HE2 H 6.726 0.020 3 78 9 9 TYR CA C 56.921 0.200 1 79 9 9 TYR CB C 40.008 0.029 1 80 9 9 TYR CD1 C 133.868 0.200 3 81 9 9 TYR CD2 C 133.868 0.200 3 82 9 9 TYR CE1 C 118.211 0.200 3 83 9 9 TYR CE2 C 118.211 0.200 3 84 9 9 TYR N N 122.356 0.079 1 85 10 10 LEU H H 8.716 0.003 1 86 10 10 LEU HA H 4.687 0.001 1 87 10 10 LEU HB2 H 1.435 0.020 2 88 10 10 LEU HB3 H 1.435 0.020 2 89 10 10 LEU HG H 1.455 0.020 1 90 10 10 LEU HD1 H 0.674 0.020 1 91 10 10 LEU HD2 H 0.813 0.020 1 92 10 10 LEU CA C 53.736 0.039 1 93 10 10 LEU CB C 46.193 0.200 1 94 10 10 LEU CG C 27.317 0.200 1 95 10 10 LEU CD1 C 26.263 0.200 1 96 10 10 LEU CD2 C 24.464 0.200 1 97 10 10 LEU N N 124.441 0.052 1 98 11 11 ALA H H 8.104 0.020 1 99 11 11 ALA HA H 4.906 0.020 1 100 11 11 ALA HB H 1.138 0.020 1 101 11 11 ALA CA C 51.631 0.200 1 102 11 11 ALA CB C 20.073 0.200 1 103 11 11 ALA N N 123.556 0.200 1 104 12 12 LEU H H 8.004 0.020 1 105 12 12 LEU HA H 4.502 0.005 1 106 12 12 LEU HB2 H 1.252 0.020 1 107 12 12 LEU HB3 H 1.323 0.020 1 108 12 12 LEU HG H 1.097 0.020 1 109 12 12 LEU HD1 H 0.326 0.020 1 110 12 12 LEU HD2 H -0.022 0.020 1 111 12 12 LEU CA C 53.050 0.094 1 112 12 12 LEU CB C 43.624 0.025 1 113 12 12 LEU CG C 26.600 0.200 1 114 12 12 LEU CD1 C 25.682 0.028 1 115 12 12 LEU CD2 C 21.553 0.200 1 116 12 12 LEU N N 121.796 0.200 1 117 13 13 HIS H H 8.659 0.020 1 118 13 13 HIS HA H 4.758 0.020 1 119 13 13 HIS HB2 H 3.131 0.020 1 120 13 13 HIS HB3 H 3.090 0.020 1 121 13 13 HIS HD2 H 7.214 0.020 1 122 13 13 HIS HE1 H 8.110 0.004 1 123 13 13 HIS CA C 56.865 0.200 1 124 13 13 HIS CB C 29.731 0.200 1 125 13 13 HIS CD2 C 122.329 0.200 1 126 13 13 HIS CE1 C 138.217 0.200 1 127 13 13 HIS N N 118.912 0.200 1 128 14 14 GLY H H 8.880 0.020 1 129 14 14 GLY HA2 H 4.336 0.020 1 130 14 14 GLY HA3 H 3.903 0.020 1 131 14 14 GLY CA C 46.332 0.200 1 132 14 14 GLY N N 111.509 0.200 1 133 15 15 GLY H H 9.276 0.020 1 134 15 15 GLY HA2 H 4.271 0.001 1 135 15 15 GLY HA3 H 3.655 0.002 1 136 15 15 GLY CA C 46.391 0.021 1 137 15 15 GLY N N 111.541 0.200 1 138 16 16 GLN H H 7.376 0.020 1 139 16 16 GLN HA H 4.499 0.020 1 140 16 16 GLN HB2 H 2.018 0.020 1 141 16 16 GLN HB3 H 1.963 0.020 1 142 16 16 GLN HG2 H 2.180 0.020 1 143 16 16 GLN HG3 H 2.093 0.020 1 144 16 16 GLN HE21 H 7.332 0.020 1 145 16 16 GLN HE22 H 6.684 0.020 1 146 16 16 GLN CA C 54.139 0.200 1 147 16 16 GLN CB C 30.522 0.042 1 148 16 16 GLN CG C 33.894 0.023 1 149 16 16 GLN N N 118.322 0.200 1 150 16 16 GLN NE2 N 112.052 0.003 1 151 17 17 THR H H 8.379 0.020 1 152 17 17 THR HA H 4.662 0.020 1 153 17 17 THR HB H 3.876 0.020 1 154 17 17 THR HG2 H 0.959 0.020 1 155 17 17 THR CA C 63.671 0.200 1 156 17 17 THR CB C 68.939 0.200 1 157 17 17 THR CG2 C 21.874 0.200 1 158 17 17 THR N N 117.250 0.200 1 159 18 18 TYR H H 9.556 0.020 1 160 18 18 TYR HA H 4.737 0.020 1 161 18 18 TYR HB2 H 2.768 0.020 2 162 18 18 TYR HB3 H 2.768 0.020 2 163 18 18 TYR HD1 H 6.966 0.020 3 164 18 18 TYR HD2 H 6.966 0.020 3 165 18 18 TYR HE1 H 7.045 0.020 3 166 18 18 TYR HE2 H 7.045 0.020 3 167 18 18 TYR CA C 57.312 0.200 1 168 18 18 TYR CB C 41.411 0.200 1 169 18 18 TYR CD1 C 133.692 0.200 3 170 18 18 TYR CD2 C 133.692 0.200 3 171 18 18 TYR CE1 C 119.066 0.200 3 172 18 18 TYR CE2 C 119.066 0.200 3 173 18 18 TYR N N 127.800 0.200 1 174 19 19 HIS H H 9.676 0.020 1 175 19 19 HIS HA H 5.579 0.020 1 176 19 19 HIS HB2 H 3.200 0.020 1 177 19 19 HIS HB3 H 2.868 0.020 1 178 19 19 HIS HD2 H 6.542 0.020 1 179 19 19 HIS HE1 H 7.717 0.020 1 180 19 19 HIS CA C 54.290 0.200 1 181 19 19 HIS CB C 31.704 0.007 1 182 19 19 HIS CD2 C 118.675 0.200 1 183 19 19 HIS CE1 C 139.076 0.200 1 184 19 19 HIS N N 121.884 0.200 1 185 20 20 LEU H H 9.590 0.020 1 186 20 20 LEU HA H 5.434 0.020 1 187 20 20 LEU HB2 H 1.308 0.020 1 188 20 20 LEU HB3 H 1.673 0.020 1 189 20 20 LEU HG H 1.435 0.020 1 190 20 20 LEU HD1 H 0.626 0.020 1 191 20 20 LEU HD2 H 0.568 0.020 1 192 20 20 LEU CA C 54.056 0.200 1 193 20 20 LEU CB C 45.997 0.036 1 194 20 20 LEU CG C 27.594 0.200 1 195 20 20 LEU CD1 C 24.909 0.200 1 196 20 20 LEU CD2 C 26.178 0.200 1 197 20 20 LEU N N 127.685 0.200 1 198 21 21 ILE H H 8.791 0.020 1 199 21 21 ILE HA H 4.642 0.020 1 200 21 21 ILE HB H 1.654 0.020 1 201 21 21 ILE HG12 H 1.016 0.020 1 202 21 21 ILE HG13 H 1.580 0.020 1 203 21 21 ILE HG2 H 0.805 0.020 1 204 21 21 ILE HD1 H 0.824 0.020 1 205 21 21 ILE CA C 61.529 0.200 1 206 21 21 ILE CB C 42.522 0.200 1 207 21 21 ILE CG1 C 28.340 0.001 1 208 21 21 ILE CG2 C 17.970 0.200 1 209 21 21 ILE CD1 C 14.689 0.200 1 210 21 21 ILE N N 125.555 0.200 1 211 22 22 VAL H H 9.741 0.020 1 212 22 22 VAL HA H 5.014 0.020 1 213 22 22 VAL HB H 1.958 0.020 1 214 22 22 VAL HG1 H 0.908 0.020 2 215 22 22 VAL HG2 H 0.908 0.020 2 216 22 22 VAL CA C 59.804 0.200 1 217 22 22 VAL CB C 33.977 0.200 1 218 22 22 VAL CG1 C 21.551 0.200 2 219 22 22 VAL CG2 C 21.551 0.200 2 220 22 22 VAL N N 128.302 0.200 1 221 23 23 ASP H H 8.595 0.020 1 222 23 23 ASP HA H 4.958 0.020 1 223 23 23 ASP HB2 H 2.418 0.020 1 224 23 23 ASP HB3 H 2.644 0.020 1 225 23 23 ASP CA C 52.823 0.200 1 226 23 23 ASP CB C 44.752 0.031 1 227 23 23 ASP N N 126.317 0.200 1 228 24 24 THR H H 8.769 0.020 1 229 24 24 THR HA H 5.053 0.020 1 230 24 24 THR HB H 3.950 0.020 1 231 24 24 THR HG2 H 1.094 0.020 1 232 24 24 THR CA C 60.370 0.200 1 233 24 24 THR CB C 71.606 0.200 1 234 24 24 THR CG2 C 21.524 0.200 1 235 24 24 THR N N 111.217 0.025 1 236 25 25 ASP H H 8.351 0.020 1 237 25 25 ASP HA H 4.815 0.020 1 238 25 25 ASP HB2 H 2.798 0.020 1 239 25 25 ASP HB3 H 3.415 0.020 1 240 25 25 ASP CA C 52.701 0.200 1 241 25 25 ASP CB C 41.548 0.004 1 242 25 25 ASP N N 122.678 0.002 1 243 26 26 SER HA H 4.273 0.020 1 244 26 26 SER HB2 H 4.026 0.020 2 245 26 26 SER HB3 H 4.026 0.020 2 246 26 26 SER CA C 61.172 0.200 1 247 26 26 SER CB C 63.171 0.200 1 248 27 27 LEU H H 8.031 0.020 1 249 27 27 LEU HA H 4.530 0.020 1 250 27 27 LEU HB2 H 1.837 0.020 1 251 27 27 LEU HB3 H 1.773 0.020 1 252 27 27 LEU HG H 1.645 0.020 1 253 27 27 LEU HD1 H 0.958 0.020 1 254 27 27 LEU HD2 H 0.912 0.020 1 255 27 27 LEU CA C 54.639 0.200 1 256 27 27 LEU CB C 42.333 0.010 1 257 27 27 LEU CG C 27.349 0.200 1 258 27 27 LEU CD1 C 25.292 0.200 1 259 27 27 LEU CD2 C 23.177 0.200 1 260 27 27 LEU N N 121.798 0.200 1 261 28 28 GLY H H 8.053 0.020 1 262 28 28 GLY HA2 H 4.347 0.020 1 263 28 28 GLY HA3 H 3.625 0.020 1 264 28 28 GLY CA C 45.241 0.002 1 265 28 28 GLY N N 107.680 0.200 1 266 29 29 ASN H H 8.761 0.020 1 267 29 29 ASN HA H 5.084 0.020 1 268 29 29 ASN HB2 H 2.716 0.020 1 269 29 29 ASN HB3 H 3.038 0.020 1 270 29 29 ASN HD21 H 6.952 0.020 1 271 29 29 ASN HD22 H 8.468 0.020 1 272 29 29 ASN CA C 51.422 0.200 1 273 29 29 ASN CB C 38.385 0.013 1 274 29 29 ASN N N 121.531 0.200 1 275 29 29 ASN ND2 N 116.999 0.001 1 276 30 30 PRO HA H 5.220 0.020 1 277 30 30 PRO HB2 H 1.810 0.020 1 278 30 30 PRO HB3 H 2.219 0.020 1 279 30 30 PRO HG2 H 2.231 0.020 1 280 30 30 PRO HG3 H 2.161 0.020 1 281 30 30 PRO HD2 H 3.892 0.020 1 282 30 30 PRO HD3 H 4.246 0.020 1 283 30 30 PRO CA C 62.660 0.200 1 284 30 30 PRO CB C 32.898 0.004 1 285 30 30 PRO CG C 27.551 0.068 1 286 30 30 PRO CD C 50.715 0.012 1 287 31 31 SER H H 8.859 0.020 1 288 31 31 SER HA H 4.675 0.020 1 289 31 31 SER HB2 H 3.754 0.020 1 290 31 31 SER HB3 H 3.655 0.020 1 291 31 31 SER CA C 57.027 0.200 1 292 31 31 SER CB C 65.495 0.047 1 293 31 31 SER N N 116.249 0.200 1 294 32 32 LEU H H 7.566 0.020 1 295 32 32 LEU HA H 4.910 0.020 1 296 32 32 LEU HB2 H 0.718 0.020 1 297 32 32 LEU HB3 H 0.590 0.020 1 298 32 32 LEU HG H 0.996 0.020 1 299 32 32 LEU HD1 H 0.418 0.020 1 300 32 32 LEU HD2 H 0.349 0.020 1 301 32 32 LEU CA C 54.226 0.200 1 302 32 32 LEU CB C 44.693 0.200 1 303 32 32 LEU CG C 27.125 0.200 1 304 32 32 LEU CD1 C 25.373 0.200 1 305 32 32 LEU CD2 C 25.932 0.200 1 306 32 32 LEU N N 123.992 0.200 1 307 33 33 SER H H 8.723 0.020 1 308 33 33 SER HA H 4.750 0.020 1 309 33 33 SER HB2 H 3.776 0.020 1 310 33 33 SER HB3 H 3.748 0.020 1 311 33 33 SER CA C 57.236 0.200 1 312 33 33 SER CB C 65.138 0.043 1 313 33 33 SER N N 120.489 0.200 1 314 34 34 VAL H H 8.296 0.020 1 315 34 34 VAL HA H 5.290 0.020 1 316 34 34 VAL HB H 1.869 0.020 1 317 34 34 VAL HG1 H 0.710 0.020 2 318 34 34 VAL HG2 H 0.710 0.020 2 319 34 34 VAL CA C 61.163 0.200 1 320 34 34 VAL CB C 33.901 0.200 1 321 34 34 VAL CG1 C 21.977 0.200 2 322 34 34 VAL CG2 C 21.977 0.200 2 323 34 34 VAL N N 124.737 0.200 1 324 35 35 ILE H H 8.920 0.020 1 325 35 35 ILE HA H 5.040 0.020 1 326 35 35 ILE HB H 1.952 0.020 1 327 35 35 ILE HG12 H 1.250 0.020 1 328 35 35 ILE HG13 H 1.550 0.020 1 329 35 35 ILE HG2 H 1.068 0.020 1 330 35 35 ILE HD1 H 0.925 0.020 1 331 35 35 ILE CA C 57.790 0.200 1 332 35 35 ILE CB C 42.244 0.200 1 333 35 35 ILE CG1 C 26.884 0.061 1 334 35 35 ILE CG2 C 17.410 0.200 1 335 35 35 ILE CD1 C 13.279 0.200 1 336 35 35 ILE N N 125.451 0.200 1 337 36 36 PRO HA H 4.117 0.001 1 338 36 36 PRO HB2 H 1.633 0.020 1 339 36 36 PRO HB3 H 2.093 0.020 1 340 36 36 PRO HG2 H 2.156 0.004 2 341 36 36 PRO HG3 H 2.156 0.004 2 342 36 36 PRO HD2 H 4.073 0.020 1 343 36 36 PRO HD3 H 3.904 0.020 1 344 36 36 PRO CA C 63.249 0.009 1 345 36 36 PRO CB C 32.044 0.009 1 346 36 36 PRO CG C 27.761 0.083 1 347 36 36 PRO CD C 51.130 0.021 1 348 37 37 SER H H 7.847 0.020 1 349 37 37 SER HA H 3.672 0.020 1 350 37 37 SER HB2 H 3.512 0.020 1 351 37 37 SER HB3 H 3.216 0.020 1 352 37 37 SER CA C 60.172 0.200 1 353 37 37 SER CB C 63.252 0.004 1 354 37 37 SER N N 116.872 0.200 1 355 38 38 ASN H H 7.951 0.020 1 356 38 38 ASN HA H 5.087 0.001 1 357 38 38 ASN HB2 H 2.656 0.020 1 358 38 38 ASN HB3 H 2.945 0.020 1 359 38 38 ASN CA C 50.363 0.012 1 360 38 38 ASN CB C 39.385 0.007 1 361 38 38 ASN N N 117.181 0.200 1 362 39 39 PRO HA H 4.227 0.020 1 363 39 39 PRO HB2 H 2.240 0.020 1 364 39 39 PRO HB3 H 1.770 0.020 1 365 39 39 PRO HG2 H 1.945 0.020 1 366 39 39 PRO HG3 H 1.774 0.020 1 367 39 39 PRO HD2 H 3.760 0.020 1 368 39 39 PRO HD3 H 3.616 0.020 1 369 39 39 PRO CA C 64.374 0.200 1 370 39 39 PRO CB C 32.088 0.007 1 371 39 39 PRO CG C 26.848 0.003 1 372 39 39 PRO CD C 50.701 0.011 1 373 40 40 TYR H H 7.818 0.020 1 374 40 40 TYR HA H 4.509 0.020 1 375 40 40 TYR HB2 H 3.162 0.020 1 376 40 40 TYR HB3 H 3.022 0.020 1 377 40 40 TYR HD1 H 7.171 0.002 3 378 40 40 TYR HD2 H 7.171 0.002 3 379 40 40 TYR HE1 H 6.866 0.020 3 380 40 40 TYR HE2 H 6.866 0.020 3 381 40 40 TYR CA C 58.814 0.200 1 382 40 40 TYR CB C 37.907 0.019 1 383 40 40 TYR CD1 C 133.235 0.020 3 384 40 40 TYR CD2 C 133.235 0.020 3 385 40 40 TYR CE1 C 118.503 0.200 3 386 40 40 TYR CE2 C 118.503 0.200 3 387 40 40 TYR N N 118.056 0.200 1 388 41 41 GLN H H 7.537 0.020 1 389 41 41 GLN HA H 4.085 0.020 1 390 41 41 GLN HB2 H 2.071 0.020 1 391 41 41 GLN HB3 H 1.996 0.020 1 392 41 41 GLN HG2 H 2.359 0.020 2 393 41 41 GLN HG3 H 2.359 0.020 2 394 41 41 GLN CA C 56.997 0.200 1 395 41 41 GLN CB C 29.359 0.002 1 396 41 41 GLN CG C 33.897 0.200 1 397 41 41 GLN N N 118.923 0.200 1 398 42 42 GLU H H 8.294 0.020 1 399 42 42 GLU HA H 3.983 0.020 1 400 42 42 GLU HB2 H 1.968 0.020 1 401 42 42 GLU HB3 H 2.131 0.020 1 402 42 42 GLU HG2 H 2.363 0.020 1 403 42 42 GLU HG3 H 2.266 0.020 1 404 42 42 GLU CA C 58.700 0.200 1 405 42 42 GLU CB C 29.600 0.200 1 406 42 42 GLU CG C 36.102 0.043 1 407 42 42 GLU N N 121.556 0.200 1 408 43 43 GLN H H 7.898 0.020 1 409 43 43 GLN HA H 4.266 0.020 1 410 43 43 GLN HB2 H 2.153 0.020 1 411 43 43 GLN HB3 H 2.092 0.020 1 412 43 43 GLN HG2 H 2.433 0.020 2 413 43 43 GLN HG3 H 2.433 0.020 2 414 43 43 GLN CA C 56.668 0.200 1 415 43 43 GLN CB C 29.038 0.019 1 416 43 43 GLN CG C 33.998 0.200 1 417 43 43 GLN N N 117.353 0.200 1 418 44 44 LEU H H 7.613 0.020 1 419 44 44 LEU HA H 4.365 0.020 1 420 44 44 LEU HB2 H 1.579 0.020 2 421 44 44 LEU HB3 H 1.579 0.020 2 422 44 44 LEU HG H 1.581 0.020 1 423 44 44 LEU HD1 H 0.816 0.020 1 424 44 44 LEU HD2 H 0.819 0.020 1 425 44 44 LEU CA C 54.935 0.200 1 426 44 44 LEU CB C 42.453 0.200 1 427 44 44 LEU CG C 26.895 0.200 1 428 44 44 LEU CD1 C 24.972 0.200 1 429 44 44 LEU CD2 C 23.127 0.200 1 430 44 44 LEU N N 120.635 0.200 1 431 45 45 SER H H 7.696 0.020 1 432 45 45 SER HA H 4.273 0.020 1 433 45 45 SER HB2 H 3.753 0.020 1 434 45 45 SER HB3 H 3.517 0.020 1 435 45 45 SER CA C 59.272 0.200 1 436 45 45 SER CB C 63.636 0.051 1 437 45 45 SER N N 114.883 0.200 1 438 46 46 ASP H H 8.352 0.020 1 439 46 46 ASP HA H 4.762 0.020 1 440 46 46 ASP HB2 H 2.758 0.003 2 441 46 46 ASP HB3 H 2.758 0.003 2 442 46 46 ASP CA C 53.897 0.200 1 443 46 46 ASP CB C 41.083 0.008 1 444 46 46 ASP N N 122.467 0.200 1 445 47 47 THR H H 7.696 0.020 1 446 47 47 THR HA H 4.708 0.020 1 447 47 47 THR HB H 4.416 0.020 1 448 47 47 THR HG2 H 1.346 0.020 1 449 47 47 THR CA C 59.767 0.200 1 450 47 47 THR CB C 69.342 0.200 1 451 47 47 THR CG2 C 22.703 0.200 1 452 47 47 THR N N 113.208 0.200 1 453 48 48 PRO HA H 4.459 0.020 1 454 48 48 PRO HB2 H 2.369 0.020 1 455 48 48 PRO HB3 H 1.850 0.020 1 456 48 48 PRO HG2 H 2.084 0.020 2 457 48 48 PRO HG3 H 2.084 0.020 2 458 48 48 PRO HD2 H 3.780 0.020 1 459 48 48 PRO HD3 H 3.939 0.020 1 460 48 48 PRO CA C 63.397 0.200 1 461 48 48 PRO CB C 32.484 0.014 1 462 48 48 PRO CG C 27.669 0.200 1 463 48 48 PRO CD C 51.159 0.049 1 464 49 49 LEU H H 8.114 0.020 1 465 49 49 LEU HA H 4.346 0.020 1 466 49 49 LEU HB2 H 1.520 0.004 1 467 49 49 LEU HB3 H 1.077 0.020 1 468 49 49 LEU HG H 1.321 0.001 1 469 49 49 LEU HD1 H 0.649 0.020 1 470 49 49 LEU HD2 H 0.246 0.020 1 471 49 49 LEU CA C 54.134 0.200 1 472 49 49 LEU CB C 43.308 0.022 1 473 49 49 LEU CG C 27.111 0.054 1 474 49 49 LEU CD1 C 24.800 0.200 1 475 49 49 LEU CD2 C 22.906 0.200 1 476 49 49 LEU N N 121.960 0.200 1 477 50 50 ILE H H 9.351 0.020 1 478 50 50 ILE HA H 4.485 0.005 1 479 50 50 ILE HB H 1.728 0.020 1 480 50 50 ILE HG12 H 1.080 0.020 1 481 50 50 ILE HG13 H 1.537 0.020 1 482 50 50 ILE HG2 H 0.792 0.020 1 483 50 50 ILE HD1 H 0.783 0.020 1 484 50 50 ILE CA C 58.184 0.039 1 485 50 50 ILE CB C 40.050 0.200 1 486 50 50 ILE CG1 C 27.477 0.033 1 487 50 50 ILE CG2 C 17.385 0.200 1 488 50 50 ILE CD1 C 13.722 0.200 1 489 50 50 ILE N N 126.325 0.200 1 490 51 51 PRO HA H 4.940 0.020 1 491 51 51 PRO HB2 H 1.964 0.020 1 492 51 51 PRO HB3 H 2.235 0.020 1 493 51 51 PRO HG2 H 2.070 0.020 1 494 51 51 PRO HG3 H 1.964 0.020 1 495 51 51 PRO HD2 H 3.718 0.001 1 496 51 51 PRO HD3 H 3.927 0.020 1 497 51 51 PRO CA C 61.995 0.015 1 498 51 51 PRO CB C 32.280 0.044 1 499 51 51 PRO CG C 27.425 0.036 1 500 51 51 PRO CD C 51.336 0.012 1 501 52 52 LEU H H 8.875 0.020 1 502 52 52 LEU HA H 5.265 0.020 1 503 52 52 LEU HB2 H 1.504 0.020 1 504 52 52 LEU HB3 H 1.352 0.020 1 505 52 52 LEU HG H 1.672 0.020 1 506 52 52 LEU HD1 H 0.725 0.020 2 507 52 52 LEU HD2 H 0.725 0.020 2 508 52 52 LEU CA C 54.361 0.200 1 509 52 52 LEU CB C 46.108 0.047 1 510 52 52 LEU CG C 27.695 0.200 1 511 52 52 LEU CD1 C 25.977 0.200 2 512 52 52 LEU CD2 C 25.977 0.200 2 513 52 52 LEU N N 121.794 0.200 1 514 53 53 THR H H 8.827 0.020 1 515 53 53 THR HA H 4.922 0.006 1 516 53 53 THR HB H 3.996 0.020 1 517 53 53 THR HG2 H 0.858 0.020 1 518 53 53 THR CA C 62.427 0.013 1 519 53 53 THR CB C 70.731 0.200 1 520 53 53 THR CG2 C 22.308 0.200 1 521 53 53 THR N N 118.726 0.200 1 522 54 54 ILE H H 9.116 0.020 1 523 54 54 ILE HA H 4.962 0.020 1 524 54 54 ILE HB H 1.751 0.020 1 525 54 54 ILE HG12 H 0.913 0.020 1 526 54 54 ILE HG13 H 1.487 0.020 1 527 54 54 ILE HG2 H 0.760 0.020 1 528 54 54 ILE HD1 H 0.578 0.020 1 529 54 54 ILE CA C 60.527 0.200 1 530 54 54 ILE CB C 40.830 0.200 1 531 54 54 ILE CG1 C 27.694 0.001 1 532 54 54 ILE CG2 C 18.271 0.200 1 533 54 54 ILE CD1 C 13.531 0.200 1 534 54 54 ILE N N 125.500 0.200 1 535 55 55 PHE H H 9.348 0.020 1 536 55 55 PHE HA H 5.386 0.002 1 537 55 55 PHE HB2 H 3.059 0.020 1 538 55 55 PHE HB3 H 3.168 0.020 1 539 55 55 PHE HD1 H 7.233 0.020 3 540 55 55 PHE HD2 H 7.233 0.020 3 541 55 55 PHE HE1 H 7.137 0.020 3 542 55 55 PHE HE2 H 7.137 0.020 3 543 55 55 PHE HZ H 7.176 0.020 1 544 55 55 PHE CA C 55.759 0.054 1 545 55 55 PHE CB C 41.193 0.003 1 546 55 55 PHE CD1 C 131.645 0.200 3 547 55 55 PHE CD2 C 131.645 0.200 3 548 55 55 PHE CZ C 129.891 0.200 1 549 55 55 PHE N N 126.244 0.200 1 550 56 56 VAL H H 8.424 0.020 1 551 56 56 VAL HA H 4.614 0.001 1 552 56 56 VAL HB H 2.067 0.020 1 553 56 56 VAL HG1 H 0.959 0.020 2 554 56 56 VAL HG2 H 0.959 0.020 2 555 56 56 VAL CA C 62.066 0.067 1 556 56 56 VAL CB C 32.730 0.001 1 557 56 56 VAL CG1 C 21.819 0.200 2 558 56 56 VAL CG2 C 21.819 0.200 2 559 56 56 VAL N N 123.920 0.200 1 560 57 57 GLY H H 8.483 0.020 1 561 57 57 GLY HA2 H 3.945 0.020 1 562 57 57 GLY HA3 H 4.350 0.020 1 563 57 57 GLY CA C 44.513 0.013 1 564 57 57 GLY N N 113.280 0.200 1 565 58 58 GLU H H 8.283 0.020 1 566 58 58 GLU HA H 4.412 0.020 1 567 58 58 GLU HB2 H 1.968 0.020 1 568 58 58 GLU HB3 H 2.061 0.020 1 569 58 58 GLU HG2 H 2.268 0.020 2 570 58 58 GLU HG3 H 2.268 0.020 2 571 58 58 GLU CA C 56.298 0.200 1 572 58 58 GLU CB C 31.404 0.025 1 573 58 58 GLU CG C 36.335 0.200 1 574 58 58 GLU N N 118.539 0.200 1 575 59 59 ASN H H 8.530 0.020 1 576 59 59 ASN HA H 4.852 0.020 1 577 59 59 ASN HB2 H 2.722 0.020 1 578 59 59 ASN HB3 H 2.839 0.020 1 579 59 59 ASN CA C 53.120 0.200 1 580 59 59 ASN CB C 39.150 0.060 1 581 59 59 ASN N N 120.870 0.200 1 582 60 60 THR H H 8.161 0.020 1 583 60 60 THR HA H 4.358 0.020 1 584 60 60 THR HB H 4.316 0.020 1 585 60 60 THR HG2 H 1.210 0.020 1 586 60 60 THR CA C 62.086 0.200 1 587 60 60 THR CB C 69.713 0.200 1 588 60 60 THR CG2 C 21.681 0.200 1 589 60 60 THR N N 114.187 0.200 1 590 61 61 GLY H H 8.280 0.020 1 591 61 61 GLY HA2 H 3.983 0.020 2 592 61 61 GLY HA3 H 3.983 0.020 2 593 61 61 GLY CA C 45.690 0.200 1 594 61 61 GLY N N 111.003 0.200 1 595 62 62 VAL H H 7.419 0.020 1 596 62 62 VAL HA H 4.093 0.020 1 597 62 62 VAL HG1 H 0.858 0.020 1 598 62 62 VAL HG2 H 0.920 0.020 1 599 62 62 VAL CA C 63.490 0.200 1 600 62 62 VAL CG1 C 20.031 0.200 1 601 62 62 VAL CG2 C 21.548 0.200 1 602 62 62 VAL N N 122.517 0.200 1 stop_ save_