data_18490 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; TDRD3 complex ; _BMRB_accession_number 18490 _BMRB_flat_file_name bmr18490.str _Entry_type original _Submission_date 2012-05-30 _Accession_date 2012-05-30 _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 Sikorsky Tomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 290 "13C chemical shifts" 176 "15N chemical shifts" 53 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-07 update BMRB 'update entry citation' 2012-11-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Recognition of asymmetrically dimethylated arginine by TDRD3.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23066109 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sikorsky Tomas . . 2 Hobor Fruzsina . . 3 Krizanova Eva . . 4 Pasulka Josef . . 5 Kubicek Karel . . 6 Stefl Richard . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 40 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11748 _Page_last 11755 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TDRD3 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TDRD3, chain 1' $TDRD3_1 'TDRD3, chain 2' $TDRD3_2 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_TDRD3_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 6827.864 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; MKMWKPGDECFALYWEDNKF YRAEVEALHSSGMTAVVKFI DYGNYEEVLLSNIKPILE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 553 MET 2 554 LYS 3 555 MET 4 556 TRP 5 557 LYS 6 558 PRO 7 559 GLY 8 560 ASP 9 561 GLU 10 562 CYS 11 563 PHE 12 564 ALA 13 565 LEU 14 566 TYR 15 567 TRP 16 568 GLU 17 569 ASP 18 570 ASN 19 571 LYS 20 572 PHE 21 573 TYR 22 574 ARG 23 575 ALA 24 576 GLU 25 577 VAL 26 578 GLU 27 579 ALA 28 580 LEU 29 581 HIS 30 582 SER 31 583 SER 32 584 GLY 33 585 MET 34 586 THR 35 587 ALA 36 588 VAL 37 589 VAL 38 590 LYS 39 591 PHE 40 592 ILE 41 593 ASP 42 594 TYR 43 595 GLY 44 596 ASN 45 597 TYR 46 598 GLU 47 599 GLU 48 600 VAL 49 601 LEU 50 602 LEU 51 603 SER 52 604 ASN 53 605 ILE 54 606 LYS 55 607 PRO 56 608 ILE 57 609 LEU 58 610 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 2LTO "Tdrd3 Complex" 100.00 58 100.00 100.00 2.14e-34 PDB 3PMT "Crystal Structure Of The Tudor Domain Of Human Tudor Domain-Containing Protein 3" 94.83 59 100.00 100.00 1.48e-32 PDB 3PNW "Crystal Structure Of The Tudor Domain Of Human Tdrd3 In Complex With An Anti-tdrd3 Fab" 94.83 77 100.00 100.00 3.29e-32 PDB 3S6W "Crystal Structure Of Tudor Domain Of Human Tdrd3" 93.10 54 100.00 100.00 1.36e-31 DBJ BAB14950 "unnamed protein product [Homo sapiens]" 94.83 651 100.00 100.00 9.33e-32 DBJ BAJ17879 "tudor domain containing 3 [synthetic construct]" 94.83 651 100.00 100.00 9.33e-32 DBJ BAK63800 "tudor domain-containing protein 3 [Pan troglodytes]" 94.83 533 100.00 100.00 5.14e-32 EMBL CAD97894 "hypothetical protein [Homo sapiens]" 94.83 651 100.00 100.00 9.33e-32 EMBL CAL37786 "hypothetical protein [synthetic construct]" 94.83 651 100.00 100.00 9.33e-32 GB AAH30514 "Tudor domain containing 3 [Homo sapiens]" 94.83 651 100.00 100.00 9.33e-32 GB AAH60876 "Tudor domain containing 3 [Homo sapiens]" 94.83 650 100.00 100.00 9.27e-32 GB ACC94142 "tudor domain-containing protein 3 [Homo sapiens]" 94.83 744 100.00 100.00 1.49e-31 GB AIC52422 "TDRD3, partial [synthetic construct]" 94.83 651 100.00 100.00 9.33e-32 GB EAW52079 "tudor domain containing 3, isoform CRA_a [Homo sapiens]" 94.83 651 100.00 100.00 9.33e-32 REF NP_001139542 "tudor domain-containing protein 3 isoform 1 [Homo sapiens]" 94.83 744 100.00 100.00 1.49e-31 REF NP_001139543 "tudor domain-containing protein 3 isoform 2 [Homo sapiens]" 94.83 651 100.00 100.00 9.33e-32 REF NP_110421 "tudor domain-containing protein 3 isoform 2 [Homo sapiens]" 94.83 651 100.00 100.00 9.33e-32 REF XP_003257452 "PREDICTED: tudor domain-containing protein 3 isoform X2 [Nomascus leucogenys]" 94.83 651 100.00 100.00 9.33e-32 REF XP_003257453 "PREDICTED: tudor domain-containing protein 3 isoform X1 [Nomascus leucogenys]" 94.83 744 100.00 100.00 1.49e-31 SP Q9H7E2 "RecName: Full=Tudor domain-containing protein 3" 94.83 651 100.00 100.00 9.33e-32 stop_ save_ save_TDRD3_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TDRD3_2 _Molecular_mass 1494.620 _Mol_thiol_state 'not present' _Details . _Residue_count 13 _Mol_residue_sequence YSPSSPXYTPQSP loop_ _Residue_seq_code _Residue_label 1 TYR 2 SER 3 PRO 4 SER 5 SER 6 PRO 7 DA2 8 TYR 9 THR 10 PRO 11 GLN 12 SER 13 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DA2 _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common NG,NG-DIMETHYL-L-ARGININE _BMRB_code DA2 _PDB_code DA2 _Standard_residue_derivative . _Molecular_mass 202.254 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CD CD C . 0 . ? CG CG C . 0 . ? CZ CZ C . 0 . ? HC11 HC11 H . 0 . ? HC12 HC12 H . 0 . ? HC13 HC13 H . 0 . ? HC21 HC21 H . 0 . ? HC22 HC22 H . 0 . ? HC23 HC23 H . 0 . ? HCA HCA H . 0 . ? HCB1 HCB1 H . 0 . ? HCB2 HCB2 H . 0 . ? HCD1 HCD1 H . 0 . ? HCD2 HCD2 H . 0 . ? HCG1 HCG1 H . 0 . ? HCG2 HCG2 H . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HNE HNE H . 0 . ? HNH2 HNH2 H . 0 . ? HOA2 HOA2 H . 0 . ? N N N . 0 . ? NE NE N . 0 . ? NH1 NH1 N . 0 . ? NH2 NH2 N . 0 . ? OA1 OA1 O . 0 . ? OA2 OA2 O . 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 C1 NH1 ? ? SING C1 HC11 ? ? SING C1 HC12 ? ? SING C1 HC13 ? ? SING C2 NH1 ? ? SING C2 HC21 ? ? SING C2 HC22 ? ? SING C2 HC23 ? ? SING N CA ? ? SING N HN1 ? ? SING N HN2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HCA ? ? SING CB CG ? ? SING CB HCB1 ? ? SING CB HCB2 ? ? SING CG CD ? ? SING CG HCG1 ? ? SING CG HCG2 ? ? SING CD NE ? ? SING CD HCD1 ? ? SING CD HCD2 ? ? SING NE CZ ? ? SING NE HNE ? ? DOUB CZ NH2 ? ? SING CZ NH1 ? ? SING NH2 HNH2 ? ? DOUB C OA1 ? ? SING C OA2 ? ? SING OA2 HOA2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TDRD3_1 Human 9606 Eukaryota Metazoa Homo sapiens $TDRD3_2 Human 9606 Eukaryota Metazoa Homo sapiens 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 $TDRD3_1 'recombinant technology' . . . . pET22b $TDRD3_2 'chemical synthesis' . . . . . 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 $TDRD3_1 1.7 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' beta-mercaptoethanol 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_6 _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 . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293.15 . K pH 8 . pH pressure 1 . atm 'ionic strength' 150 . 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 4.7 internal direct . . . 1 TMS C 13 'methyl carbons' ppm 0 external direct . . . 1 nitromethane N 15 nitrogen ppm 0 external direct . . . 1 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 HBHA(CO)NH' '3D HNCA' '3D CBCA(CO)NH' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 'TDRD3, 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 1 553 1 MET HA H 4.387 0.001 1 2 553 1 MET HB2 H 2.849 0.018 1 3 553 1 MET HB3 H 2.849 0.018 1 4 553 1 MET CA C 53.496 0.000 1 5 553 1 MET CB C 28.387 0.000 1 6 554 2 LYS H H 7.684 0.002 1 7 554 2 LYS N N 126.040 0.000 1 8 555 3 MET HA H 4.538 0.001 1 9 555 3 MET HB2 H 2.341 0.001 2 10 555 3 MET HB3 H 1.760 0.007 2 11 555 3 MET CA C 51.252 0.000 1 12 555 3 MET CB C 28.816 0.001 1 13 556 4 TRP H H 7.686 0.015 1 14 556 4 TRP HA H 4.552 0.009 1 15 556 4 TRP HB2 H 2.933 0.005 2 16 556 4 TRP HB3 H 2.787 0.003 2 17 556 4 TRP HD1 H 7.141 0.001 1 18 556 4 TRP HE1 H 10.231 0.013 1 19 556 4 TRP HZ2 H 6.974 0.001 1 20 556 4 TRP HH2 H 6.683 0.003 1 21 556 4 TRP CA C 54.260 0.000 1 22 556 4 TRP CB C 29.299 0.029 1 23 556 4 TRP CD1 C 124.680 0.003 1 24 556 4 TRP CZ2 C 111.099 0.034 1 25 556 4 TRP CH2 C 120.774 0.030 1 26 556 4 TRP N N 124.579 0.000 1 27 556 4 TRP NE1 N 129.124 0.008 1 28 557 5 LYS H H 8.983 0.007 1 29 557 5 LYS HA H 4.717 0.003 1 30 557 5 LYS CA C 50.494 0.000 1 31 557 5 LYS N N 120.748 0.000 1 32 558 6 PRO HA H 3.757 0.005 1 33 558 6 PRO HB2 H 2.126 0.000 2 34 558 6 PRO HB3 H 1.703 0.003 2 35 558 6 PRO CA C 60.972 0.000 1 36 558 6 PRO CB C 28.581 0.015 1 37 559 7 GLY H H 9.372 0.006 1 38 559 7 GLY HA2 H 3.610 0.003 2 39 559 7 GLY HA3 H 4.290 0.001 2 40 559 7 GLY CA C 41.873 0.001 1 41 559 7 GLY N N 114.722 0.000 1 42 560 8 ASP H H 7.875 0.001 1 43 560 8 ASP HA H 4.522 0.000 1 44 560 8 ASP HB2 H 2.892 0.001 1 45 560 8 ASP HB3 H 2.892 0.001 1 46 560 8 ASP CA C 53.191 0.000 1 47 560 8 ASP CB C 39.229 0.000 1 48 560 8 ASP N N 121.253 0.000 1 49 561 9 GLU H H 8.543 0.004 1 50 561 9 GLU HA H 4.822 0.003 1 51 561 9 GLU HB2 H 1.884 0.012 1 52 561 9 GLU HB3 H 1.884 0.012 1 53 561 9 GLU HG2 H 2.322 0.004 1 54 561 9 GLU HG3 H 2.322 0.004 1 55 561 9 GLU CA C 53.057 0.000 1 56 561 9 GLU CB C 28.765 0.017 1 57 561 9 GLU CG C 34.661 0.000 1 58 561 9 GLU N N 121.105 0.000 1 59 562 10 CYS H H 8.627 0.000 1 60 562 10 CYS HA H 4.854 0.002 1 61 562 10 CYS HB2 H 2.629 0.007 2 62 562 10 CYS HB3 H 2.332 0.002 2 63 562 10 CYS CA C 53.649 0.000 1 64 562 10 CYS CB C 29.783 0.067 1 65 562 10 CYS N N 115.944 0.000 1 66 563 11 PHE H H 8.936 0.007 1 67 563 11 PHE HA H 5.049 0.008 1 68 563 11 PHE HB2 H 2.632 0.006 2 69 563 11 PHE HB3 H 2.473 0.009 2 70 563 11 PHE HD1 H 6.788 0.002 1 71 563 11 PHE HD2 H 6.788 0.002 1 72 563 11 PHE HE1 H 6.788 0.002 1 73 563 11 PHE HE2 H 6.788 0.002 1 74 563 11 PHE CA C 55.141 0.000 1 75 563 11 PHE CB C 39.077 0.012 1 76 563 11 PHE CD1 C 128.329 0.000 1 77 563 11 PHE CD2 C 128.329 0.000 1 78 563 11 PHE CE1 C 128.329 0.000 1 79 563 11 PHE CE2 C 128.329 0.000 1 80 563 11 PHE N N 116.503 0.000 1 81 564 12 ALA H H 9.195 0.006 1 82 564 12 ALA HA H 5.404 0.000 1 83 564 12 ALA HB H 1.016 0.001 1 84 564 12 ALA CA C 47.387 0.000 1 85 564 12 ALA CB C 21.089 0.000 1 86 564 12 ALA N N 122.486 0.000 1 87 565 13 LEU H H 7.362 0.006 1 88 565 13 LEU HA H 3.364 0.001 1 89 565 13 LEU HB2 H 1.490 0.005 2 90 565 13 LEU HB3 H 0.635 0.016 2 91 565 13 LEU HG H 0.472 0.002 1 92 565 13 LEU HD1 H -0.160 0.001 1 93 565 13 LEU HD2 H -0.160 0.001 1 94 565 13 LEU CA C 52.469 0.010 1 95 565 13 LEU CB C 41.189 0.019 1 96 565 13 LEU CG C 22.718 0.000 1 97 565 13 LEU CD1 C 19.466 0.000 1 98 565 13 LEU CD2 C 19.466 0.000 1 99 565 13 LEU N N 123.611 0.000 1 100 566 14 TYR H H 9.326 0.009 1 101 566 14 TYR HA H 4.809 0.000 1 102 566 14 TYR HB2 H 3.358 0.012 2 103 566 14 TYR HB3 H 2.383 0.024 2 104 566 14 TYR HD1 H 6.688 0.004 1 105 566 14 TYR HD2 H 6.688 0.004 1 106 566 14 TYR HE1 H 6.212 0.007 1 107 566 14 TYR HE2 H 6.212 0.007 1 108 566 14 TYR CA C 52.496 0.005 1 109 566 14 TYR CB C 34.849 0.021 1 110 566 14 TYR CD1 C 128.754 0.109 1 111 566 14 TYR CD2 C 128.754 0.109 1 112 566 14 TYR CE1 C 116.167 0.078 1 113 566 14 TYR CE2 C 116.167 0.078 1 114 566 14 TYR N N 131.717 0.000 1 115 567 15 TRP H H 8.312 0.014 1 116 567 15 TRP HA H 3.935 0.000 1 117 567 15 TRP HB2 H 3.149 0.001 2 118 567 15 TRP HB3 H 2.950 0.004 2 119 567 15 TRP HD1 H 7.058 0.020 1 120 567 15 TRP HE1 H 9.909 0.014 1 121 567 15 TRP HE3 H 7.311 0.000 1 122 567 15 TRP HZ2 H 7.322 0.012 1 123 567 15 TRP HZ3 H 6.910 0.008 1 124 567 15 TRP HH2 H 7.000 0.004 1 125 567 15 TRP CA C 55.777 0.002 1 126 567 15 TRP CB C 25.421 0.043 1 127 567 15 TRP CD1 C 124.622 0.000 1 128 567 15 TRP CZ2 C 112.061 0.001 1 129 567 15 TRP CZ3 C 119.306 0.032 1 130 567 15 TRP CH2 C 121.975 0.004 1 131 567 15 TRP N N 128.045 0.023 1 132 567 15 TRP NE1 N 130.215 0.045 1 133 568 16 GLU H H 3.785 0.036 1 134 568 16 GLU HA H 2.739 0.000 1 135 568 16 GLU HB2 H 0.853 0.011 2 136 568 16 GLU HB3 H -0.305 0.013 2 137 568 16 GLU HG2 H 2.746 0.007 1 138 568 16 GLU HG3 H 2.746 0.007 1 139 568 16 GLU CA C 57.063 0.000 1 140 568 16 GLU CB C 26.947 0.009 1 141 568 16 GLU N N 116.959 0.076 1 142 569 17 ASP H H 6.511 0.015 1 143 569 17 ASP HA H 4.392 0.000 1 144 569 17 ASP HB2 H 2.707 0.001 2 145 569 17 ASP HB3 H 2.178 0.001 2 146 569 17 ASP CA C 49.150 0.000 1 147 569 17 ASP CB C 38.739 0.035 1 148 569 17 ASP N N 111.935 0.000 1 149 570 18 ASN H H 8.091 0.002 1 150 570 18 ASN HA H 3.902 0.004 1 151 570 18 ASN HB2 H 2.901 0.006 2 152 570 18 ASN HB3 H 2.378 0.004 2 153 570 18 ASN CA C 52.221 0.057 1 154 570 18 ASN CB C 35.296 0.046 1 155 570 18 ASN N N 116.485 0.000 1 156 571 19 LYS H H 7.514 0.008 1 157 571 19 LYS HA H 4.362 0.008 1 158 571 19 LYS HB2 H 1.569 0.009 2 159 571 19 LYS HB3 H 1.266 0.020 2 160 571 19 LYS HG2 H 0.964 0.008 1 161 571 19 LYS HG3 H 0.964 0.008 1 162 571 19 LYS HD2 H 1.859 0.009 1 163 571 19 LYS HD3 H 1.859 0.009 1 164 571 19 LYS HE2 H 2.222 0.002 1 165 571 19 LYS HE3 H 2.222 0.002 1 166 571 19 LYS CA C 51.825 0.000 1 167 571 19 LYS CB C 32.236 0.086 1 168 571 19 LYS CG C 25.126 0.027 1 169 571 19 LYS CD C 24.890 0.039 1 170 571 19 LYS CE C 39.200 0.028 1 171 571 19 LYS N N 116.593 0.000 1 172 572 20 PHE H H 8.267 0.003 1 173 572 20 PHE HA H 4.865 0.007 1 174 572 20 PHE HB2 H 2.551 0.017 2 175 572 20 PHE HB3 H 2.288 0.002 2 176 572 20 PHE HD1 H 6.827 0.009 1 177 572 20 PHE HD2 H 6.827 0.009 1 178 572 20 PHE HE1 H 6.827 0.009 1 179 572 20 PHE HE2 H 6.827 0.009 1 180 572 20 PHE CA C 55.573 0.000 1 181 572 20 PHE CB C 38.524 0.044 1 182 572 20 PHE CD1 C 128.708 0.000 1 183 572 20 PHE CD2 C 128.708 0.000 1 184 572 20 PHE CE1 C 128.708 0.000 1 185 572 20 PHE CE2 C 128.708 0.000 1 186 572 20 PHE N N 118.347 0.000 1 187 573 21 TYR H H 8.726 0.000 1 188 573 21 TYR HA H 4.949 0.002 1 189 573 21 TYR HB2 H 3.398 0.002 2 190 573 21 TYR HB3 H 2.805 0.001 2 191 573 21 TYR HD1 H 7.010 0.004 1 192 573 21 TYR HD2 H 7.010 0.004 1 193 573 21 TYR HE1 H 7.092 0.005 1 194 573 21 TYR HE2 H 7.092 0.005 1 195 573 21 TYR CA C 54.084 0.000 1 196 573 21 TYR CB C 41.199 0.041 1 197 573 21 TYR CD1 C 130.616 0.000 1 198 573 21 TYR CD2 C 130.616 0.000 1 199 573 21 TYR CE1 C 115.917 0.001 1 200 573 21 TYR CE2 C 115.917 0.001 1 201 573 21 TYR N N 117.867 0.000 1 202 574 22 ARG H H 9.110 0.008 1 203 574 22 ARG HA H 4.175 0.004 1 204 574 22 ARG HB2 H 1.695 0.054 1 205 574 22 ARG HB3 H 1.695 0.054 1 206 574 22 ARG HG2 H 1.983 0.011 1 207 574 22 ARG HG3 H 1.983 0.011 1 208 574 22 ARG HD2 H 4.006 0.000 1 209 574 22 ARG HD3 H 4.006 0.000 1 210 574 22 ARG CA C 54.620 0.017 1 211 574 22 ARG CB C 27.772 0.086 1 212 574 22 ARG CG C 33.522 0.000 1 213 574 22 ARG N N 122.076 0.000 1 214 575 23 ALA H H 9.307 0.006 1 215 575 23 ALA HA H 5.014 0.000 1 216 575 23 ALA HB H 0.549 0.003 1 217 575 23 ALA CA C 48.488 0.000 1 218 575 23 ALA CB C 20.693 0.000 1 219 575 23 ALA N N 127.941 0.000 1 220 576 24 GLU H H 8.267 0.003 1 221 576 24 GLU HA H 4.973 0.001 1 222 576 24 GLU HB2 H 1.593 0.001 1 223 576 24 GLU HB3 H 1.593 0.001 1 224 576 24 GLU HG2 H 1.854 0.003 1 225 576 24 GLU HG3 H 1.854 0.003 1 226 576 24 GLU CA C 51.193 0.000 1 227 576 24 GLU CB C 30.980 0.013 1 228 576 24 GLU CG C 33.882 0.000 1 229 576 24 GLU N N 118.347 0.000 1 230 577 25 VAL H H 8.840 0.003 1 231 577 25 VAL HA H 3.402 0.003 1 232 577 25 VAL HB H 2.114 0.001 1 233 577 25 VAL HG1 H 0.480 0.000 2 234 577 25 VAL HG2 H 0.376 0.002 2 235 577 25 VAL CA C 62.184 0.000 1 236 577 25 VAL CB C 28.796 0.000 1 237 577 25 VAL CG1 C 19.499 0.000 1 238 577 25 VAL CG2 C 19.023 0.000 1 239 577 25 VAL N N 124.034 0.000 1 240 578 26 GLU H H 9.368 0.006 1 241 578 26 GLU HA H 4.476 0.000 1 242 578 26 GLU HB2 H 1.750 0.021 1 243 578 26 GLU HB3 H 1.750 0.021 1 244 578 26 GLU HG2 H 2.085 0.039 1 245 578 26 GLU HG3 H 2.085 0.039 1 246 578 26 GLU CA C 54.201 0.000 1 247 578 26 GLU CB C 27.969 0.068 1 248 578 26 GLU CG C 26.183 0.000 1 249 578 26 GLU N N 131.333 0.000 1 250 579 27 ALA H H 7.681 0.001 1 251 579 27 ALA HA H 4.314 0.001 1 252 579 27 ALA HB H 1.152 0.001 1 253 579 27 ALA CA C 49.142 0.000 1 254 579 27 ALA CB C 19.563 0.000 1 255 579 27 ALA N N 117.488 0.000 1 256 580 28 LEU H H 8.860 0.005 1 257 580 28 LEU HA H 4.540 0.000 1 258 580 28 LEU HB2 H 1.555 0.001 1 259 580 28 LEU HB3 H 1.555 0.001 1 260 580 28 LEU HG H 1.538 0.000 1 261 580 28 LEU HD1 H 0.751 0.005 2 262 580 28 LEU HD2 H 0.734 0.001 2 263 580 28 LEU CA C 50.734 0.000 1 264 580 28 LEU CB C 39.607 0.002 1 265 580 28 LEU CG C 26.451 0.000 1 266 580 28 LEU CD1 C 22.819 0.000 1 267 580 28 LEU CD2 C 22.813 0.000 1 268 580 28 LEU N N 122.399 0.000 1 269 581 29 HIS H H 7.867 0.001 1 270 581 29 HIS N N 123.783 0.000 1 271 582 30 SER H H 7.731 0.002 1 272 582 30 SER N N 109.799 0.000 1 273 583 31 SER HA H 4.191 0.000 1 274 583 31 SER HB2 H 3.932 0.003 1 275 583 31 SER HB3 H 3.932 0.003 1 276 583 31 SER CA C 57.135 0.000 1 277 583 31 SER CB C 61.202 0.000 1 278 584 32 GLY H H 8.017 0.000 1 279 584 32 GLY HA2 H 4.114 0.004 2 280 584 32 GLY HA3 H 3.830 0.005 2 281 584 32 GLY CA C 43.284 0.027 1 282 584 32 GLY N N 108.532 0.000 1 283 585 33 MET H H 8.057 0.000 1 284 585 33 MET HA H 4.637 0.000 1 285 585 33 MET HB2 H 1.932 0.024 1 286 585 33 MET HB3 H 1.932 0.024 1 287 585 33 MET HG2 H 2.519 0.004 1 288 585 33 MET HG3 H 2.519 0.004 1 289 585 33 MET HE H 1.958 0.001 1 290 585 33 MET CA C 53.230 0.000 1 291 585 33 MET CB C 31.595 0.045 1 292 585 33 MET CG C 29.287 0.000 1 293 585 33 MET CE C 14.020 0.000 1 294 585 33 MET N N 113.817 0.000 1 295 586 34 THR H H 7.014 0.000 1 296 586 34 THR HA H 3.936 0.000 1 297 586 34 THR HB H 3.893 0.001 1 298 586 34 THR HG2 H 0.812 0.001 1 299 586 34 THR CA C 55.762 0.000 1 300 586 34 THR CB C 70.532 0.000 1 301 586 34 THR CG2 C 19.437 0.000 1 302 586 34 THR N N 107.993 0.000 1 303 587 35 ALA H H 9.110 0.008 1 304 587 35 ALA HA H 4.796 0.002 1 305 587 35 ALA HB H 0.957 0.004 1 306 587 35 ALA CA C 47.732 0.000 1 307 587 35 ALA CB C 19.913 0.012 1 308 587 35 ALA N N 122.076 0.000 1 309 588 36 VAL H H 8.656 0.009 1 310 588 36 VAL HA H 4.674 0.001 1 311 588 36 VAL HB H 1.684 0.002 1 312 588 36 VAL HG1 H 0.791 0.006 1 313 588 36 VAL HG2 H 0.792 0.005 1 314 588 36 VAL CA C 59.314 0.000 1 315 588 36 VAL CB C 29.945 0.001 1 316 588 36 VAL CG1 C 18.829 0.000 1 317 588 36 VAL CG2 C 18.829 0.000 1 318 588 36 VAL N N 120.263 0.000 1 319 589 37 VAL H H 9.082 0.007 1 320 589 37 VAL HA H 4.873 0.000 1 321 589 37 VAL HB H 1.229 0.008 1 322 589 37 VAL HG1 H 0.261 0.005 2 323 589 37 VAL HG2 H -0.006 0.003 2 324 589 37 VAL CA C 54.971 0.000 1 325 589 37 VAL CB C 31.584 0.017 1 326 589 37 VAL CG1 C 18.267 0.004 1 327 589 37 VAL CG2 C 15.444 0.014 1 328 589 37 VAL N N 120.768 0.000 1 329 590 38 LYS H H 8.534 0.013 1 330 590 38 LYS HA H 4.425 0.004 1 331 590 38 LYS HB2 H 1.326 0.030 2 332 590 38 LYS HB3 H 1.010 0.002 2 333 590 38 LYS HG2 H 0.128 0.003 2 334 590 38 LYS HG3 H 0.305 0.002 2 335 590 38 LYS HD2 H 1.176 0.001 2 336 590 38 LYS HD3 H 1.272 0.002 2 337 590 38 LYS HE2 H 2.460 0.001 2 338 590 38 LYS HE3 H 2.548 0.001 2 339 590 38 LYS CA C 50.850 0.024 1 340 590 38 LYS CB C 32.552 0.021 1 341 590 38 LYS CG C 21.487 0.027 1 342 590 38 LYS CD C 26.492 0.031 1 343 590 38 LYS CE C 39.216 0.065 1 344 590 38 LYS N N 121.105 0.000 1 345 591 39 PHE H H 8.511 0.003 1 346 591 39 PHE HA H 4.325 0.033 1 347 591 39 PHE HB2 H 2.951 0.004 1 348 591 39 PHE HB3 H 2.951 0.004 1 349 591 39 PHE HD1 H 7.068 0.002 1 350 591 39 PHE HD2 H 7.068 0.002 1 351 591 39 PHE HE1 H 7.072 0.003 1 352 591 39 PHE HE2 H 7.072 0.003 1 353 591 39 PHE CA C 57.189 0.043 1 354 591 39 PHE CB C 35.700 0.064 1 355 591 39 PHE CD1 C 128.849 0.000 1 356 591 39 PHE CD2 C 128.849 0.000 1 357 591 39 PHE CE1 C 128.851 0.000 1 358 591 39 PHE CE2 C 128.851 0.000 1 359 591 39 PHE N N 126.314 0.000 1 360 592 40 ILE H H 7.677 0.003 1 361 592 40 ILE HA H 3.475 0.000 1 362 592 40 ILE HB H 1.554 0.001 1 363 592 40 ILE HG12 H 0.975 0.000 2 364 592 40 ILE HG13 H 1.263 0.004 2 365 592 40 ILE HG2 H 0.695 0.000 1 366 592 40 ILE HD1 H 0.592 0.000 1 367 592 40 ILE CA C 61.510 0.077 1 368 592 40 ILE CB C 35.178 0.003 1 369 592 40 ILE CG1 C 25.184 0.022 1 370 592 40 ILE CG2 C 15.057 0.002 1 371 592 40 ILE CD1 C 9.672 0.003 1 372 592 40 ILE N N 124.308 0.000 1 373 593 41 ASP H H 9.043 0.006 1 374 593 41 ASP N N 119.217 0.000 1 375 594 42 TYR HA H 4.683 0.000 1 376 594 42 TYR HD1 H 6.677 0.002 1 377 594 42 TYR HD2 H 6.677 0.002 1 378 594 42 TYR HE1 H 6.372 0.001 1 379 594 42 TYR HE2 H 6.372 0.001 1 380 594 42 TYR CD1 C 129.706 0.074 1 381 594 42 TYR CD2 C 129.706 0.074 1 382 594 42 TYR CE1 C 115.447 0.006 1 383 594 42 TYR CE2 C 115.447 0.006 1 384 595 43 GLY H H 8.036 0.003 1 385 595 43 GLY HA2 H 3.952 0.005 2 386 595 43 GLY HA3 H 3.375 0.004 2 387 595 43 GLY CA C 43.136 0.022 1 388 595 43 GLY N N 106.446 0.000 1 389 596 44 ASN H H 8.520 0.003 1 390 596 44 ASN HA H 4.672 0.005 1 391 596 44 ASN HB2 H 2.739 0.010 1 392 596 44 ASN HB3 H 2.739 0.010 1 393 596 44 ASN CA C 50.263 0.000 1 394 596 44 ASN CB C 35.429 0.000 1 395 596 44 ASN N N 114.398 0.000 1 396 597 45 TYR H H 8.650 0.009 1 397 597 45 TYR HA H 5.584 0.001 1 398 597 45 TYR HB2 H 2.699 0.001 2 399 597 45 TYR HB3 H 2.475 0.001 2 400 597 45 TYR HD1 H 6.867 0.001 1 401 597 45 TYR HD2 H 6.867 0.001 1 402 597 45 TYR HE1 H 6.638 0.003 1 403 597 45 TYR HE2 H 6.638 0.003 1 404 597 45 TYR CA C 53.901 0.000 1 405 597 45 TYR CB C 37.432 0.089 1 406 597 45 TYR CD1 C 130.258 0.015 1 407 597 45 TYR CD2 C 130.258 0.015 1 408 597 45 TYR CE1 C 115.229 0.010 1 409 597 45 TYR CE2 C 115.229 0.010 1 410 597 45 TYR N N 120.716 0.000 1 411 598 46 GLU H H 8.822 0.003 1 412 598 46 GLU HA H 4.868 0.001 1 413 598 46 GLU HB2 H 2.388 0.002 1 414 598 46 GLU HB3 H 2.388 0.002 1 415 598 46 GLU HG2 H 1.549 0.009 1 416 598 46 GLU HG3 H 1.549 0.009 1 417 598 46 GLU CA C 51.210 0.000 1 418 598 46 GLU CB C 32.241 0.069 1 419 598 46 GLU CG C 32.131 0.000 1 420 598 46 GLU N N 118.075 0.000 1 421 599 47 GLU H H 8.892 0.005 1 422 599 47 GLU HA H 5.015 0.001 1 423 599 47 GLU HB2 H 1.765 0.065 1 424 599 47 GLU HB3 H 1.765 0.065 1 425 599 47 GLU HG2 H 1.992 0.000 1 426 599 47 GLU HG3 H 1.992 0.000 1 427 599 47 GLU CA C 52.847 0.000 1 428 599 47 GLU CB C 27.852 0.061 1 429 599 47 GLU N N 122.692 0.000 1 430 600 48 VAL H H 9.280 0.005 1 431 600 48 VAL HA H 4.585 0.001 1 432 600 48 VAL HB H 1.840 0.000 1 433 600 48 VAL HG1 H 0.984 0.002 1 434 600 48 VAL HG2 H 0.984 0.002 1 435 600 48 VAL CA C 56.932 0.000 1 436 600 48 VAL CB C 33.645 0.055 1 437 600 48 VAL CG1 C 19.821 0.000 1 438 600 48 VAL CG2 C 19.821 0.000 1 439 600 48 VAL N N 125.296 0.000 1 440 601 49 LEU H H 8.628 0.001 1 441 601 49 LEU HA H 4.349 0.002 1 442 601 49 LEU HB2 H 1.553 0.002 1 443 601 49 LEU HB3 H 1.553 0.002 1 444 601 49 LEU HG H 1.538 0.000 1 445 601 49 LEU HD1 H 0.736 0.002 1 446 601 49 LEU HD2 H 0.736 0.002 1 447 601 49 LEU CA C 52.625 0.000 1 448 601 49 LEU CB C 39.834 0.021 1 449 601 49 LEU CG C 26.451 0.000 1 450 601 49 LEU CD1 C 22.813 0.000 1 451 601 49 LEU CD2 C 22.813 0.000 1 452 601 49 LEU N N 123.816 0.000 1 453 602 50 LEU H H 8.183 0.000 1 454 602 50 LEU HA H 3.729 0.001 1 455 602 50 LEU HB2 H 1.523 0.002 1 456 602 50 LEU HB3 H 1.523 0.002 1 457 602 50 LEU HG H 1.276 0.002 1 458 602 50 LEU HD1 H 0.669 0.005 1 459 602 50 LEU HD2 H 0.669 0.005 1 460 602 50 LEU CA C 55.206 0.000 1 461 602 50 LEU CB C 38.582 0.004 1 462 602 50 LEU CG C 26.053 0.019 1 463 602 50 LEU CD1 C 21.431 0.010 1 464 602 50 LEU CD2 C 21.431 0.010 1 465 602 50 LEU N N 123.131 0.000 1 466 603 51 SER H H 7.731 0.002 1 467 603 51 SER HA H 4.228 0.002 1 468 603 51 SER HB2 H 3.974 0.003 2 469 603 51 SER HB3 H 3.703 0.001 2 470 603 51 SER CA C 57.025 0.000 1 471 603 51 SER CB C 59.696 0.043 1 472 603 51 SER N N 109.799 0.000 1 473 604 52 ASN H H 7.952 0.001 1 474 604 52 ASN HA H 5.134 0.001 1 475 604 52 ASN HB2 H 3.220 0.001 2 476 604 52 ASN HB3 H 2.750 0.004 2 477 604 52 ASN CA C 49.901 0.000 1 478 604 52 ASN CB C 36.854 0.073 1 479 604 52 ASN N N 120.726 0.000 1 480 605 53 ILE H H 7.162 0.001 1 481 605 53 ILE HA H 5.011 0.001 1 482 605 53 ILE HB H 1.305 0.000 1 483 605 53 ILE HG12 H 1.171 0.001 1 484 605 53 ILE HG13 H 1.171 0.001 1 485 605 53 ILE HG2 H -0.001 0.006 1 486 605 53 ILE HD1 H -0.418 0.001 1 487 605 53 ILE CA C 57.761 0.000 1 488 605 53 ILE CB C 37.464 0.000 1 489 605 53 ILE CG1 C 24.181 0.000 1 490 605 53 ILE CG2 C 15.417 0.000 1 491 605 53 ILE CD1 C 9.974 0.000 1 492 605 53 ILE N N 115.439 0.000 1 493 606 54 LYS H H 9.245 0.005 1 494 606 54 LYS N N 122.864 0.000 1 495 607 55 PRO HA H 4.870 0.001 1 496 607 55 PRO HB2 H 2.232 0.001 2 497 607 55 PRO HB3 H 1.782 0.001 2 498 607 55 PRO CA C 59.942 0.000 1 499 607 55 PRO CB C 29.980 0.017 1 500 608 56 ILE H H 8.363 0.005 1 501 608 56 ILE HA H 3.910 0.001 1 502 608 56 ILE HB H 1.626 0.001 1 503 608 56 ILE HG12 H 1.109 0.007 1 504 608 56 ILE HG13 H 1.109 0.007 1 505 608 56 ILE HG2 H 0.612 0.001 1 506 608 56 ILE HD1 H 0.338 0.001 1 507 608 56 ILE CA C 58.905 0.000 1 508 608 56 ILE CB C 34.964 0.000 1 509 608 56 ILE CG1 C 24.697 0.000 1 510 608 56 ILE CG2 C 14.807 0.000 1 511 608 56 ILE CD1 C 9.780 0.000 1 512 608 56 ILE N N 118.715 0.000 1 513 609 57 LEU H H 8.034 0.000 1 514 609 57 LEU HA H 4.251 0.001 1 515 609 57 LEU HB2 H 1.318 0.006 1 516 609 57 LEU HB3 H 1.318 0.006 1 517 609 57 LEU CA C 52.007 0.025 1 518 609 57 LEU CB C 39.827 0.000 1 519 609 57 LEU N N 124.451 0.000 1 stop_ save_