data_30585 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of MLL4 PHD6 domain in complex with histone H4K16ac peptide ; _BMRB_accession_number 30585 _BMRB_flat_file_name bmr30585.str _Entry_type original _Submission_date 2019-03-07 _Accession_date 2019-03-07 _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 Zhang Y. . . 2 Kutateladze T. G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 334 "13C chemical shifts" 219 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-23 update BMRB 'update entry citation' 2019-05-17 original author 'original release' stop_ _Original_release_date 2019-05-16 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Selective binding of the PHD6 finger of MLL4 to histone H4K16ac links MLL4 and MOF ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31127101 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Y. . . 2 Jang Y. . . 3 Lee J. E. . 4 Ahn J. W. . 5 Xu L. . . 6 Holden M. R. . 7 Cornett E. M. . 8 Krajewski K. . . 9 Klein B. J. . 10 Wang S. P. . 11 Dou Y. . . 12 Roeder R. G. . 13 Strahl B. D. . 14 Rothbart S. B. . 15 Shi X. . . 16 Ge K. . . 17 Kutateladze T. G. . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 10 _Journal_issue 1 _Journal_ISSN 2041-1723 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2314 _Page_last 2314 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Histone-lysine N-methyltransferase 2D (E.C.2.1.1.43), Histone H4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 'entity_3, 1' $entity_ZN 'entity_3, 2' $entity_ZN stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 7240.149 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; GSHMSLVTCPICHAPYVEED LLIQCRHCERWMHAGCESLF TEDDVEQAADEGFDCVSCQP YVVK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1499 GLY 2 1500 SER 3 1501 HIS 4 1502 MET 5 1503 SER 6 1504 LEU 7 1505 VAL 8 1506 THR 9 1507 CYS 10 1508 PRO 11 1509 ILE 12 1510 CYS 13 1511 HIS 14 1512 ALA 15 1513 PRO 16 1514 TYR 17 1515 VAL 18 1516 GLU 19 1517 GLU 20 1518 ASP 21 1519 LEU 22 1520 LEU 23 1521 ILE 24 1522 GLN 25 1523 CYS 26 1524 ARG 27 1525 HIS 28 1526 CYS 29 1527 GLU 30 1528 ARG 31 1529 TRP 32 1530 MET 33 1531 HIS 34 1532 ALA 35 1533 GLY 36 1534 CYS 37 1535 GLU 38 1536 SER 39 1537 LEU 40 1538 PHE 41 1539 THR 42 1540 GLU 43 1541 ASP 44 1542 ASP 45 1543 VAL 46 1544 GLU 47 1545 GLN 48 1546 ALA 49 1547 ALA 50 1548 ASP 51 1549 GLU 52 1550 GLY 53 1551 PHE 54 1552 ASP 55 1553 CYS 56 1554 VAL 57 1555 SER 58 1556 CYS 59 1557 GLN 60 1558 PRO 61 1559 TYR 62 1560 VAL 63 1561 VAL 64 1562 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 1264.527 _Mol_thiol_state 'not present' _Details . _Residue_count 13 _Mol_residue_sequence ; XGKGGAXRHRKVX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 10 ACE 2 11 GLY 3 12 LYS 4 13 GLY 5 14 GLY 6 15 ALA 7 16 ALY 8 17 ARG 9 18 HIS 10 19 ARG 11 20 LYS 12 21 VAL 13 22 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _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 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_ALY _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N(6)-ACETYLLYSINE _BMRB_code ALY _PDB_code ALY _Standard_residue_derivative . _Molecular_mass 188.224 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons OH OH O . 0 . ? CH CH C . 0 . ? CH3 CH3 C . 0 . ? NZ NZ N . 0 . ? CE CE C . 0 . ? CD CD C . 0 . ? CG CG C . 0 . ? CB CB C . 0 . ? CA CA C . 0 . ? N N N . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? HH31 HH31 H . 0 . ? HH32 HH32 H . 0 . ? HH33 HH33 H . 0 . ? HZ HZ H . 0 . ? HE3 HE3 H . 0 . ? HE2 HE2 H . 0 . ? HD3 HD3 H . 0 . ? HD2 HD2 H . 0 . ? HG3 HG3 H . 0 . ? HG2 HG2 H . 0 . ? HB3 HB3 H . 0 . ? HB2 HB2 H . 0 . ? HCA HCA H . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB OH CH ? ? SING CH CH3 ? ? SING CH NZ ? ? SING CH3 HH31 ? ? SING CH3 HH32 ? ? SING CH3 HH33 ? ? SING NZ CE ? ? SING NZ HZ ? ? SING CE CD ? ? SING CE HE3 ? ? SING CE HE2 ? ? SING CD CG ? ? SING CD HD3 ? ? SING CD HD2 ? ? SING CG CB ? ? SING CG HG3 ? ? SING CG HG2 ? ? SING CB CA ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING CA N ? ? SING CA C ? ? SING CA HCA ? ? SING N H ? ? SING N H2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'KMT2D, ALR, MLL2, MLL4' $entity_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 $entity_1 'recombinant technology' . . . . . $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2.5 mM [U-13C; U-15N] MLL4 PHD6, 7.5 mM histone H4K16ac (11-21) peptide, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.5 mM '[U-13C; U-15N]' $entity_2 7.5 mM 'natural abundance' 'NaCl buffer' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Amber _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_filtered_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D filtered TOCSY' _Sample_label $sample_1 save_ save_3D_filtered_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D filtered NOESY' _Sample_label $sample_1 save_ save_3D_NOESY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY-HSQC' _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 'ionic strength' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 na 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HBHA(CO)NH' '3D HNCA' '3D H(CCO)NH' '2D filtered TOCSY' '3D filtered NOESY' '3D NOESY-HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 1504 6 LEU H H 8.059 0.006 . 2 1504 6 LEU HA H 4.425 0.004 . 3 1504 6 LEU HB2 H 1.719 0.005 . 4 1504 6 LEU HB3 H 1.563 0.002 . 5 1504 6 LEU HG H 1.564 0.003 . 6 1504 6 LEU HD1 H 0.580 0.003 . 7 1504 6 LEU HD2 H 0.771 0.002 . 8 1504 6 LEU C C 177.048 0.000 . 9 1504 6 LEU CA C 55.597 0.000 . 10 1504 6 LEU CB C 42.377 0.053 . 11 1504 6 LEU CG C 27.138 0.000 . 12 1504 6 LEU CD1 C 23.243 0.000 . 13 1504 6 LEU CD2 C 25.084 0.000 . 14 1504 6 LEU N N 122.018 0.046 . 15 1505 7 VAL H H 8.038 0.005 . 16 1505 7 VAL HA H 4.285 0.003 . 17 1505 7 VAL HB H 2.143 0.002 . 18 1505 7 VAL HG1 H 0.925 0.007 . 19 1505 7 VAL HG2 H 0.962 0.007 . 20 1505 7 VAL C C 175.332 0.000 . 21 1505 7 VAL CA C 63.282 0.000 . 22 1505 7 VAL CB C 33.483 0.000 . 23 1505 7 VAL CG1 C 20.500 0.000 . 24 1505 7 VAL CG2 C 21.656 0.000 . 25 1505 7 VAL N N 118.179 0.030 . 26 1506 8 THR H H 7.709 0.004 . 27 1506 8 THR HA H 3.999 0.003 . 28 1506 8 THR HB H 3.453 0.003 . 29 1506 8 THR HG2 H 0.788 0.003 . 30 1506 8 THR C C 172.474 0.000 . 31 1506 8 THR CA C 59.348 0.000 . 32 1506 8 THR CB C 71.908 0.000 . 33 1506 8 THR CG2 C 21.702 0.000 . 34 1506 8 THR N N 114.071 0.069 . 35 1507 9 CYS H H 7.613 0.010 . 36 1507 9 CYS HA H 4.984 0.005 . 37 1507 9 CYS HB2 H 3.385 0.004 . 38 1507 9 CYS HB3 H 2.229 0.005 . 39 1507 9 CYS CA C 56.065 0.000 . 40 1507 9 CYS CB C 32.256 0.043 . 41 1507 9 CYS N N 127.339 0.041 . 42 1508 10 PRO HA H 4.572 0.003 . 43 1508 10 PRO HB2 H 2.221 0.004 . 44 1508 10 PRO HB3 H 1.827 0.002 . 45 1508 10 PRO HG2 H 2.033 0.005 . 46 1508 10 PRO HG3 H 1.926 0.002 . 47 1508 10 PRO HD2 H 3.832 0.003 . 48 1508 10 PRO HD3 H 3.673 0.002 . 49 1508 10 PRO CB C 32.178 0.055 . 50 1508 10 PRO CG C 27.321 0.009 . 51 1508 10 PRO CD C 50.615 0.017 . 52 1509 11 ILE H H 8.874 0.005 . 53 1509 11 ILE HA H 4.003 0.002 . 54 1509 11 ILE HB H 2.017 0.005 . 55 1509 11 ILE HG12 H 1.560 0.003 . 56 1509 11 ILE HG13 H 1.303 0.005 . 57 1509 11 ILE HG2 H 1.019 0.002 . 58 1509 11 ILE HD1 H 0.937 0.003 . 59 1509 11 ILE C C 176.259 0.000 . 60 1509 11 ILE CA C 63.065 0.000 . 61 1509 11 ILE CB C 37.853 0.000 . 62 1509 11 ILE CG1 C 27.977 0.040 . 63 1509 11 ILE CG2 C 17.254 0.000 . 64 1509 11 ILE CD1 C 13.083 0.000 . 65 1509 11 ILE N N 121.382 0.012 . 66 1510 12 CYS H H 7.712 0.005 . 67 1510 12 CYS HB2 H 3.221 0.004 . 68 1510 12 CYS HB3 H 3.113 0.003 . 69 1510 12 CYS C C 176.448 0.000 . 70 1510 12 CYS CB C 31.301 0.002 . 71 1510 12 CYS N N 115.711 0.018 . 72 1511 13 HIS H H 7.719 0.006 . 73 1511 13 HIS HA H 4.419 0.002 . 74 1511 13 HIS HB2 H 3.322 0.004 . 75 1511 13 HIS HB3 H 3.520 0.004 . 76 1511 13 HIS HD2 H 6.987 0.006 . 77 1511 13 HIS CA C 56.103 0.000 . 78 1511 13 HIS CB C 26.504 0.015 . 79 1511 13 HIS CD2 C 119.484 0.008 . 80 1511 13 HIS N N 116.849 0.027 . 81 1512 14 ALA H H 8.476 0.007 . 82 1512 14 ALA HA H 4.940 0.005 . 83 1512 14 ALA HB H 1.534 0.002 . 84 1512 14 ALA CA C 50.073 0.000 . 85 1512 14 ALA CB C 20.110 0.000 . 86 1512 14 ALA N N 124.968 0.014 . 87 1513 15 PRO HA H 4.469 0.002 . 88 1513 15 PRO HB2 H 2.405 0.003 . 89 1513 15 PRO HB3 H 2.081 0.003 . 90 1513 15 PRO HG2 H 2.033 0.003 . 91 1513 15 PRO HG3 H 2.224 0.003 . 92 1513 15 PRO HD2 H 4.250 0.004 . 93 1513 15 PRO CA C 64.222 0.000 . 94 1513 15 PRO CB C 32.311 0.000 . 95 1513 15 PRO CG C 27.711 0.000 . 96 1513 15 PRO CD C 52.440 0.000 . 97 1514 16 TYR HA H 4.772 0.001 . 98 1514 16 TYR HD1 H 6.482 0.004 . 99 1514 16 TYR HD2 H 6.482 0.004 . 100 1514 16 TYR HE1 H 6.142 0.003 . 101 1514 16 TYR HE2 H 6.142 0.003 . 102 1514 16 TYR CD1 C 131.923 0.021 . 103 1514 16 TYR CE1 C 117.229 0.018 . 104 1515 17 VAL HA H 4.497 0.002 . 105 1515 17 VAL HB H 2.274 0.002 . 106 1515 17 VAL HG1 H 1.015 0.001 . 107 1515 17 VAL HG2 H 0.934 0.004 . 108 1515 17 VAL C C 176.262 0.000 . 109 1515 17 VAL CB C 34.468 0.000 . 110 1515 17 VAL CG1 C 21.506 0.000 . 111 1515 17 VAL CG2 C 20.054 0.000 . 112 1516 18 GLU H H 8.625 0.005 . 113 1516 18 GLU HA H 3.869 0.003 . 114 1516 18 GLU HB2 H 1.990 0.004 . 115 1516 18 GLU HB3 H 2.042 0.008 . 116 1516 18 GLU HG2 H 2.345 0.002 . 117 1516 18 GLU CA C 59.587 0.067 . 118 1516 18 GLU CB C 29.726 0.079 . 119 1516 18 GLU CG C 36.456 0.034 . 120 1516 18 GLU N N 123.030 0.037 . 121 1517 19 GLU H H 8.702 0.002 . 122 1517 19 GLU HA H 3.888 0.002 . 123 1517 19 GLU HG2 H 2.210 0.002 . 124 1517 19 GLU HG3 H 2.309 0.003 . 125 1517 19 GLU CA C 58.633 0.000 . 126 1517 19 GLU CG C 36.782 0.049 . 127 1517 19 GLU N N 122.620 0.010 . 128 1518 20 ASP H H 9.036 0.004 . 129 1518 20 ASP HA H 4.588 0.002 . 130 1518 20 ASP HB2 H 2.493 0.004 . 131 1518 20 ASP HB3 H 3.004 0.005 . 132 1518 20 ASP C C 176.249 0.000 . 133 1518 20 ASP CA C 55.982 0.000 . 134 1518 20 ASP CB C 42.589 0.034 . 135 1518 20 ASP N N 119.896 0.024 . 136 1519 21 LEU H H 8.598 0.005 . 137 1519 21 LEU HA H 4.631 0.010 . 138 1519 21 LEU HB2 H 1.618 0.003 . 139 1519 21 LEU HB3 H 1.663 0.004 . 140 1519 21 LEU HG H 1.506 0.003 . 141 1519 21 LEU HD1 H 0.831 0.004 . 142 1519 21 LEU HD2 H 0.727 0.005 . 143 1519 21 LEU CB C 42.528 0.000 . 144 1519 21 LEU CG C 27.111 0.000 . 145 1519 21 LEU CD1 C 23.977 0.012 . 146 1519 21 LEU CD2 C 24.895 0.018 . 147 1519 21 LEU N N 122.066 0.009 . 148 1520 22 LEU H H 9.205 0.015 . 149 1520 22 LEU HA H 5.279 0.004 . 150 1520 22 LEU HB2 H 1.656 0.005 . 151 1520 22 LEU HB3 H 1.551 0.004 . 152 1520 22 LEU HG H 1.396 0.003 . 153 1520 22 LEU C C 174.812 0.000 . 154 1520 22 LEU CA C 53.852 0.000 . 155 1520 22 LEU CB C 46.493 0.098 . 156 1520 22 LEU CG C 27.198 0.003 . 157 1520 22 LEU CD1 C 24.341 0.121 . 158 1520 22 LEU CD2 C 25.094 0.030 . 159 1520 22 LEU N N 128.881 0.000 . 160 1521 23 ILE H H 8.852 0.004 . 161 1521 23 ILE HB H 1.214 0.003 . 162 1521 23 ILE HG12 H 1.316 0.003 . 163 1521 23 ILE HG13 H 0.606 0.004 . 164 1521 23 ILE HG2 H 0.230 0.003 . 165 1521 23 ILE HD1 H 0.066 0.003 . 166 1521 23 ILE C C 170.792 0.000 . 167 1521 23 ILE CB C 43.650 0.000 . 168 1521 23 ILE CG1 C 28.757 0.002 . 169 1521 23 ILE CG2 C 14.761 0.000 . 170 1521 23 ILE CD1 C 14.729 0.034 . 171 1521 23 ILE N N 117.831 0.021 . 172 1522 24 GLN H H 7.541 0.008 . 173 1522 24 GLN HA H 4.517 0.006 . 174 1522 24 GLN HB2 H 1.016 0.005 . 175 1522 24 GLN HG2 H 0.504 0.006 . 176 1522 24 GLN HG3 H 1.346 0.004 . 177 1522 24 GLN HE21 H 6.862 0.003 . 178 1522 24 GLN HE22 H 6.746 0.003 . 179 1522 24 GLN C C 175.503 0.000 . 180 1522 24 GLN CB C 28.976 0.018 . 181 1522 24 GLN CG C 32.467 0.019 . 182 1522 24 GLN N N 126.642 0.027 . 183 1522 24 GLN NE2 N 109.704 0.025 . 184 1523 25 CYS H H 8.227 0.004 . 185 1523 25 CYS HA H 4.590 0.003 . 186 1523 25 CYS HB2 H 3.446 0.003 . 187 1523 25 CYS HB3 H 2.638 0.005 . 188 1523 25 CYS C C 177.308 0.000 . 189 1523 25 CYS CB C 32.291 0.003 . 190 1523 25 CYS N N 128.075 0.014 . 191 1524 26 ARG H H 8.979 0.005 . 192 1524 26 ARG HA H 4.153 0.002 . 193 1524 26 ARG HB2 H 1.767 0.007 . 194 1524 26 ARG HB3 H 1.984 0.005 . 195 1524 26 ARG HG2 H 1.801 0.003 . 196 1524 26 ARG HG3 H 1.456 0.004 . 197 1524 26 ARG HD2 H 3.094 0.001 . 198 1524 26 ARG HD3 H 2.876 0.002 . 199 1524 26 ARG C C 175.830 0.000 . 200 1524 26 ARG CA C 57.828 0.000 . 201 1524 26 ARG CB C 29.780 0.016 . 202 1524 26 ARG CG C 25.344 0.027 . 203 1524 26 ARG CD C 44.342 0.029 . 204 1524 26 ARG N N 128.682 0.023 . 205 1525 27 HIS H H 9.385 0.005 . 206 1525 27 HIS HA H 4.528 0.003 . 207 1525 27 HIS HB2 H 3.734 0.006 . 208 1525 27 HIS HB3 H 3.289 0.003 . 209 1525 27 HIS HD2 H 7.511 0.008 . 210 1525 27 HIS CB C 29.562 0.051 . 211 1525 27 HIS CD2 C 120.714 0.034 . 212 1525 27 HIS N N 124.072 0.021 . 213 1526 28 CYS H H 8.623 0.004 . 214 1526 28 CYS HA H 4.642 0.007 . 215 1526 28 CYS HB2 H 2.794 0.003 . 216 1526 28 CYS HB3 H 3.138 0.003 . 217 1526 28 CYS C C 175.924 0.000 . 218 1526 28 CYS CB C 31.137 0.012 . 219 1526 28 CYS N N 118.554 0.018 . 220 1527 29 GLU H H 7.257 0.004 . 221 1527 29 GLU HA H 3.980 0.004 . 222 1527 29 GLU HB2 H 2.088 0.002 . 223 1527 29 GLU HB3 H 2.233 0.004 . 224 1527 29 GLU HG2 H 1.865 0.004 . 225 1527 29 GLU HG3 H 1.919 0.005 . 226 1527 29 GLU C C 175.497 0.000 . 227 1527 29 GLU CA C 58.674 0.000 . 228 1527 29 GLU CB C 27.361 0.023 . 229 1527 29 GLU CG C 37.597 0.005 . 230 1527 29 GLU N N 114.877 0.014 . 231 1528 30 ARG H H 8.094 0.004 . 232 1528 30 ARG HA H 4.384 0.002 . 233 1528 30 ARG HB2 H 1.816 0.003 . 234 1528 30 ARG HB3 H 2.080 0.003 . 235 1528 30 ARG HG2 H 1.950 0.004 . 236 1528 30 ARG HG3 H 1.729 0.002 . 237 1528 30 ARG HD2 H 3.406 0.002 . 238 1528 30 ARG HD3 H 3.142 0.004 . 239 1528 30 ARG C C 175.509 0.000 . 240 1528 30 ARG CA C 57.364 0.000 . 241 1528 30 ARG CB C 31.795 0.005 . 242 1528 30 ARG CG C 27.411 0.017 . 243 1528 30 ARG CD C 44.385 0.091 . 244 1528 30 ARG N N 120.887 0.020 . 245 1529 31 TRP H H 8.193 0.006 . 246 1529 31 TRP HA H 4.941 0.004 . 247 1529 31 TRP HB2 H 2.944 0.005 . 248 1529 31 TRP HB3 H 2.841 0.006 . 249 1529 31 TRP HD1 H 7.200 0.005 . 250 1529 31 TRP HE1 H 10.138 0.003 . 251 1529 31 TRP HE3 H 7.130 0.003 . 252 1529 31 TRP HZ2 H 7.287 0.003 . 253 1529 31 TRP HZ3 H 6.633 0.006 . 254 1529 31 TRP HH2 H 6.932 0.004 . 255 1529 31 TRP C C 175.564 0.000 . 256 1529 31 TRP CA C 56.359 0.000 . 257 1529 31 TRP CB C 30.749 0.006 . 258 1529 31 TRP CD1 C 127.278 0.025 . 259 1529 31 TRP CE3 C 119.999 0.035 . 260 1529 31 TRP CZ2 C 114.955 0.030 . 261 1529 31 TRP CZ3 C 121.462 0.022 . 262 1529 31 TRP CH2 C 124.054 0.029 . 263 1529 31 TRP N N 120.819 0.021 . 264 1529 31 TRP NE1 N 129.807 0.029 . 265 1530 32 MET H H 8.661 0.013 . 266 1530 32 MET HA H 5.384 0.002 . 267 1530 32 MET HB2 H 2.354 0.002 . 268 1530 32 MET HB3 H 2.294 0.003 . 269 1530 32 MET HG2 H 2.581 0.004 . 270 1530 32 MET HG3 H 2.304 0.003 . 271 1530 32 MET HE H 1.932 0.003 . 272 1530 32 MET C C 176.362 0.000 . 273 1530 32 MET CA C 54.669 0.000 . 274 1530 32 MET CB C 35.331 0.000 . 275 1530 32 MET CG C 29.007 0.001 . 276 1530 32 MET CE C 17.479 0.000 . 277 1530 32 MET N N 112.684 0.120 . 278 1531 33 HIS H H 8.824 0.012 . 279 1531 33 HIS HB2 H 3.509 0.004 . 280 1531 33 HIS HB3 H 3.797 0.003 . 281 1531 33 HIS HD2 H 7.015 0.005 . 282 1531 33 HIS HE1 H 7.392 0.004 . 283 1531 33 HIS CB C 32.179 0.013 . 284 1531 33 HIS CD2 C 117.815 0.048 . 285 1531 33 HIS CE1 C 138.101 0.044 . 286 1531 33 HIS N N 118.433 0.019 . 287 1532 34 ALA H H 9.118 0.009 . 288 1532 34 ALA HA H 3.773 0.005 . 289 1532 34 ALA HB H 1.077 0.003 . 290 1532 34 ALA C C 180.971 0.000 . 291 1532 34 ALA CA C 55.352 0.000 . 292 1532 34 ALA CB C 18.507 0.000 . 293 1532 34 ALA N N 128.682 0.009 . 294 1533 35 GLY H H 9.393 0.006 . 295 1533 35 GLY HA2 H 3.320 0.003 . 296 1533 35 GLY HA3 H 3.889 0.001 . 297 1533 35 GLY C C 177.511 0.000 . 298 1533 35 GLY CA C 46.711 0.026 . 299 1533 35 GLY N N 105.144 0.018 . 300 1534 36 CYS H H 7.025 0.005 . 301 1534 36 CYS HA H 4.221 0.002 . 302 1534 36 CYS HB2 H 3.183 0.004 . 303 1534 36 CYS HB3 H 3.089 0.004 . 304 1534 36 CYS C C 175.560 0.000 . 305 1534 36 CYS CA C 63.831 0.000 . 306 1534 36 CYS CB C 28.790 0.013 . 307 1534 36 CYS N N 120.397 0.010 . 308 1535 37 GLU H H 7.367 0.006 . 309 1535 37 GLU HA H 4.495 0.002 . 310 1535 37 GLU HB2 H 1.387 0.003 . 311 1535 37 GLU HB3 H 2.743 0.004 . 312 1535 37 GLU HG2 H 1.996 0.005 . 313 1535 37 GLU HG3 H 2.457 0.003 . 314 1535 37 GLU C C 174.385 0.000 . 315 1535 37 GLU CB C 29.648 0.011 . 316 1535 37 GLU CG C 35.715 0.009 . 317 1535 37 GLU N N 120.992 0.045 . 318 1536 38 SER H H 7.385 0.007 . 319 1536 38 SER HA H 3.499 0.004 . 320 1536 38 SER HB2 H 3.999 0.008 . 321 1536 38 SER C C 172.067 0.000 . 322 1536 38 SER CA C 58.918 0.000 . 323 1536 38 SER CB C 60.781 0.000 . 324 1536 38 SER N N 108.464 0.051 . 325 1537 39 LEU H H 7.304 0.008 . 326 1537 39 LEU HA H 4.309 0.004 . 327 1537 39 LEU HB2 H 1.441 0.001 . 328 1537 39 LEU HB3 H 0.725 0.017 . 329 1537 39 LEU HG H 1.392 0.009 . 330 1537 39 LEU HD1 H 0.442 0.003 . 331 1537 39 LEU HD2 H 0.687 0.002 . 332 1537 39 LEU C C 175.934 0.000 . 333 1537 39 LEU CA C 53.212 0.000 . 334 1537 39 LEU CB C 43.771 0.001 . 335 1537 39 LEU CG C 25.531 0.000 . 336 1537 39 LEU CD1 C 27.120 0.000 . 337 1537 39 LEU CD2 C 23.710 0.000 . 338 1537 39 LEU N N 120.411 0.018 . 339 1538 40 PHE H H 8.699 0.006 . 340 1538 40 PHE HA H 4.313 0.005 . 341 1538 40 PHE HB2 H 3.421 0.006 . 342 1538 40 PHE HB3 H 2.780 0.002 . 343 1538 40 PHE HD1 H 7.254 0.003 . 344 1538 40 PHE HD2 H 7.254 0.003 . 345 1538 40 PHE HE1 H 7.337 0.006 . 346 1538 40 PHE HE2 H 7.337 0.006 . 347 1538 40 PHE C C 175.784 0.000 . 348 1538 40 PHE CB C 41.318 0.036 . 349 1538 40 PHE CD2 C 131.653 0.031 . 350 1538 40 PHE CE2 C 131.566 0.035 . 351 1538 40 PHE N N 118.127 0.010 . 352 1539 41 THR H H 7.567 0.010 . 353 1539 41 THR HA H 4.768 0.000 . 354 1539 41 THR HB H 4.584 0.003 . 355 1539 41 THR HG2 H 1.248 0.002 . 356 1539 41 THR C C 174.488 0.000 . 357 1539 41 THR CB C 72.632 0.000 . 358 1539 41 THR CG2 C 21.586 0.000 . 359 1539 41 THR N N 107.946 0.055 . 360 1540 42 GLU H H 9.258 0.007 . 361 1540 42 GLU HA H 3.778 0.003 . 362 1540 42 GLU HB2 H 2.032 0.004 . 363 1540 42 GLU HG2 H 2.316 0.002 . 364 1540 42 GLU C C 178.056 0.000 . 365 1540 42 GLU CA C 60.454 0.123 . 366 1540 42 GLU CG C 37.219 0.037 . 367 1540 42 GLU N N 122.398 0.015 . 368 1541 43 ASP H H 8.353 0.007 . 369 1541 43 ASP HA H 4.369 0.002 . 370 1541 43 ASP HB2 H 2.531 0.002 . 371 1541 43 ASP HB3 H 2.632 0.003 . 372 1541 43 ASP C C 178.236 0.000 . 373 1541 43 ASP CA C 57.091 0.000 . 374 1541 43 ASP CB C 40.650 0.030 . 375 1541 43 ASP N N 117.908 0.017 . 376 1542 44 ASP H H 7.873 0.005 . 377 1542 44 ASP HA H 4.366 0.004 . 378 1542 44 ASP HB2 H 2.637 0.003 . 379 1542 44 ASP HB3 H 2.721 0.006 . 380 1542 44 ASP C C 179.020 0.000 . 381 1542 44 ASP CA C 57.005 0.000 . 382 1542 44 ASP CB C 40.822 0.000 . 383 1542 44 ASP N N 119.681 0.038 . 384 1543 45 VAL H H 7.880 0.003 . 385 1543 45 VAL HA H 3.408 0.003 . 386 1543 45 VAL HB H 2.062 0.003 . 387 1543 45 VAL HG1 H 0.780 0.007 . 388 1543 45 VAL HG2 H 0.820 0.005 . 389 1543 45 VAL C C 176.458 0.000 . 390 1543 45 VAL CA C 66.720 0.000 . 391 1543 45 VAL CB C 31.946 0.134 . 392 1543 45 VAL CG1 C 25.485 0.036 . 393 1543 45 VAL CG2 C 21.727 0.074 . 394 1543 45 VAL N N 120.964 0.016 . 395 1544 46 GLU H H 8.396 0.010 . 396 1544 46 GLU HA H 3.801 0.007 . 397 1544 46 GLU HB2 H 2.056 0.005 . 398 1544 46 GLU HG2 H 2.379 0.002 . 399 1544 46 GLU HG3 H 2.192 0.007 . 400 1544 46 GLU C C 178.868 0.000 . 401 1544 46 GLU CB C 29.44 0.009 . 402 1544 46 GLU CG C 36.538 0.087 . 403 1544 46 GLU N N 119.601 0.018 . 404 1545 47 GLN H H 7.969 0.006 . 405 1545 47 GLN HA H 4.088 0.004 . 406 1545 47 GLN HB2 H 2.089 0.013 . 407 1545 47 GLN HB3 H 2.120 0.004 . 408 1545 47 GLN HG2 H 2.353 0.002 . 409 1545 47 GLN HG3 H 2.475 0.001 . 410 1545 47 GLN HE21 H 6.766 0.003 . 411 1545 47 GLN HE22 H 7.671 0.003 . 412 1545 47 GLN C C 177.938 0.000 . 413 1545 47 GLN CA C 58.872 0.000 . 414 1545 47 GLN CB C 28.591 0.000 . 415 1545 47 GLN CG C 33.837 0.011 . 416 1545 47 GLN N N 117.557 0.020 . 417 1545 47 GLN NE2 N 112.393 0.025 . 418 1546 48 ALA H H 7.882 0.004 . 419 1546 48 ALA HA H 4.131 0.005 . 420 1546 48 ALA HB H 1.382 0.004 . 421 1546 48 ALA C C 180.129 0.000 . 422 1546 48 ALA CA C 54.771 0.000 . 423 1546 48 ALA CB C 18.855 0.031 . 424 1546 48 ALA N N 121.806 0.015 . 425 1547 49 ALA H H 8.547 0.004 . 426 1547 49 ALA HA H 4.163 0.003 . 427 1547 49 ALA HB H 1.437 0.002 . 428 1547 49 ALA C C 180.792 0.000 . 429 1547 49 ALA CA C 54.259 0.000 . 430 1547 49 ALA CB C 18.210 0.022 . 431 1547 49 ALA N N 119.406 0.023 . 432 1548 50 ASP H H 8.195 0.004 . 433 1548 50 ASP HA H 4.389 0.003 . 434 1548 50 ASP HB2 H 2.855 0.004 . 435 1548 50 ASP HB3 H 2.687 0.002 . 436 1548 50 ASP C C 178.155 0.000 . 437 1548 50 ASP CA C 56.819 0.000 . 438 1548 50 ASP CB C 41.384 0.002 . 439 1548 50 ASP N N 119.076 0.013 . 440 1549 51 GLU H H 7.994 0.004 . 441 1549 51 GLU HA H 4.134 0.003 . 442 1549 51 GLU HB2 H 2.078 0.002 . 443 1549 51 GLU HG2 H 2.364 0.004 . 444 1549 51 GLU HG3 H 2.474 0.002 . 445 1549 51 GLU C C 176.911 0.000 . 446 1549 51 GLU CA C 57.966 0.000 . 447 1549 51 GLU CB C 30.094 0.000 . 448 1549 51 GLU CG C 36.545 0.001 . 449 1549 51 GLU N N 117.542 0.018 . 450 1550 52 GLY H H 7.549 0.006 . 451 1550 52 GLY HA2 H 3.446 0.004 . 452 1550 52 GLY HA3 H 4.333 0.003 . 453 1550 52 GLY CA C 45.201 0.021 . 454 1550 52 GLY N N 109.011 0.010 . 455 1551 53 PHE H H 8.967 0.006 . 456 1551 53 PHE HA H 4.579 0.006 . 457 1551 53 PHE HB2 H 2.692 0.003 . 458 1551 53 PHE HB3 H 2.885 0.004 . 459 1551 53 PHE HD1 H 7.081 0.003 . 460 1551 53 PHE HD2 H 7.081 0.003 . 461 1551 53 PHE HE1 H 7.075 0.011 . 462 1551 53 PHE HE2 H 7.075 0.011 . 463 1551 53 PHE HZ H 7.190 0.004 . 464 1551 53 PHE C C 171.936 0.000 . 465 1551 53 PHE CA C 56.348 0.000 . 466 1551 53 PHE CB C 40.451 0.045 . 467 1551 53 PHE CD2 C 131.951 0.056 . 468 1551 53 PHE CE2 C 130.890 0.036 . 469 1551 53 PHE CZ C 129.814 0.040 . 470 1551 53 PHE N N 129.561 0.027 . 471 1552 54 ASP H H 7.296 0.008 . 472 1552 54 ASP HA H 5.585 0.002 . 473 1552 54 ASP HB2 H 2.109 0.003 . 474 1552 54 ASP HB3 H 2.008 0.005 . 475 1552 54 ASP C C 174.604 0.000 . 476 1552 54 ASP CA C 51.725 0.000 . 477 1552 54 ASP CB C 44.082 0.002 . 478 1552 54 ASP N N 126.375 0.048 . 479 1553 55 CYS H H 9.631 0.004 . 480 1553 55 CYS HA H 4.283 0.009 . 481 1553 55 CYS HB2 H 3.596 0.003 . 482 1553 55 CYS HB3 H 2.612 0.003 . 483 1553 55 CYS CA C 57.918 0.000 . 484 1553 55 CYS CB C 32.713 0.000 . 485 1553 55 CYS N N 127.323 0.022 . 486 1554 56 VAL H H 9.915 0.007 . 487 1554 56 VAL HA H 3.731 0.002 . 488 1554 56 VAL HB H 2.286 0.006 . 489 1554 56 VAL HG1 H 1.075 0.003 . 490 1554 56 VAL HG2 H 1.000 0.003 . 491 1554 56 VAL C C 178.060 0.000 . 492 1554 56 VAL CA C 65.928 0.000 . 493 1554 56 VAL CB C 31.640 0.000 . 494 1554 56 VAL CG1 C 22.107 0.000 . 495 1554 56 VAL CG2 C 20.838 0.000 . 496 1554 56 VAL N N 120.944 0.000 . 497 1555 57 SER H H 8.270 0.005 . 498 1555 57 SER HA H 4.320 0.005 . 499 1555 57 SER HB2 H 3.955 0.003 . 500 1555 57 SER C C 175.694 0.000 . 501 1555 57 SER CA C 61.095 0.000 . 502 1555 57 SER CB C 63.259 0.000 . 503 1555 57 SER N N 117.338 0.018 . 504 1556 58 CYS H H 8.053 0.006 . 505 1556 58 CYS HA H 4.154 0.003 . 506 1556 58 CYS HB2 H 2.752 0.004 . 507 1556 58 CYS HB3 H 2.699 0.002 . 508 1556 58 CYS C C 175.988 0.000 . 509 1556 58 CYS CA C 62.394 0.000 . 510 1556 58 CYS CB C 29.828 0.002 . 511 1556 58 CYS N N 122.601 0.018 . 512 1557 59 GLN H H 7.787 0.006 . 513 1557 59 GLN HA H 3.894 0.003 . 514 1557 59 GLN HB2 H 2.006 0.004 . 515 1557 59 GLN HB3 H 1.901 0.003 . 516 1557 59 GLN HG2 H 2.358 0.004 . 517 1557 59 GLN HE21 H 7.155 0.006 . 518 1557 59 GLN HE22 H 6.780 0.002 . 519 1557 59 GLN CA C 58.330 0.000 . 520 1557 59 GLN CB C 27.303 0.003 . 521 1557 59 GLN CG C 34.139 0.000 . 522 1557 59 GLN N N 119.841 0.012 . 523 1557 59 GLN NE2 N 113.080 0.019 . 524 1558 60 PRO HA H 4.224 0.002 . 525 1558 60 PRO HB2 H 1.051 0.004 . 526 1558 60 PRO HB3 H 2.064 0.002 . 527 1558 60 PRO HG2 H 1.774 0.003 . 528 1558 60 PRO HG3 H 1.729 0.006 . 529 1558 60 PRO HD2 H 3.560 0.003 . 530 1558 60 PRO HD3 H 3.265 0.003 . 531 1558 60 PRO C C 176.683 0.000 . 532 1558 60 PRO CA C 64.647 0.000 . 533 1558 60 PRO CB C 31.209 0.005 . 534 1558 60 PRO CG C 27.618 0.015 . 535 1558 60 PRO CD C 50.650 0.005 . 536 1559 61 TYR H H 7.794 0.004 . 537 1559 61 TYR HA H 4.474 0.006 . 538 1559 61 TYR HB2 H 3.139 0.002 . 539 1559 61 TYR HB3 H 2.631 0.005 . 540 1559 61 TYR HD1 H 7.058 0.003 . 541 1559 61 TYR HD2 H 7.058 0.003 . 542 1559 61 TYR HE1 H 6.841 0.002 . 543 1559 61 TYR HE2 H 6.841 0.002 . 544 1559 61 TYR CA C 57.284 0.000 . 545 1559 61 TYR CB C 38.667 0.070 . 546 1559 61 TYR CD1 C 133.079 0.053 . 547 1559 61 TYR CE1 C 118.352 0.031 . 548 1559 61 TYR N N 115.923 0.017 . 549 1560 62 VAL H H 7.413 0.003 . 550 1560 62 VAL HA H 3.942 0.009 . 551 1560 62 VAL HB H 1.898 0.001 . 552 1560 62 VAL HG1 H 0.674 0.004 . 553 1560 62 VAL HG2 H 0.681 0.007 . 554 1560 62 VAL CA C 62.189 0.000 . 555 1560 62 VAL CB C 32.892 0.000 . 556 1560 62 VAL CG1 C 20.013 0.000 . 557 1560 62 VAL CG2 C 20.873 0.000 . 558 1560 62 VAL N N 120.177 0.010 . 559 1561 63 VAL HA H 4.006 0.001 . 560 1561 63 VAL HB H 1.996 0.005 . 561 1561 63 VAL HG1 H 0.912 0.006 . 562 1561 63 VAL CA C 62.514 0.000 . 563 1561 63 VAL CB C 32.766 0.000 . 564 1561 63 VAL CG1 C 20.772 0.000 . 565 1561 63 VAL N N 125.507 0.007 . 566 1562 64 LYS H H 7.966 0.002 . 567 1562 64 LYS HA H 4.145 0.004 . 568 1562 64 LYS HB2 H 1.767 0.001 . 569 1562 64 LYS HB3 H 1.664 0.003 . 570 1562 64 LYS HG2 H 1.342 0.007 . 571 1562 64 LYS HD2 H 1.620 0.001 . 572 1562 64 LYS HE2 H 2.938 0.003 . 573 1562 64 LYS CA C 57.547 0.000 . 574 1562 64 LYS CB C 33.864 0.013 . 575 1562 64 LYS CG C 24.714 0.000 . 576 1562 64 LYS CD C 29.164 0.000 . 577 1562 64 LYS CE C 42.116 0.000 . 578 1562 64 LYS N N 131.429 0.009 . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HBHA(CO)NH' '3D HNCA' '3D H(CCO)NH' '2D filtered TOCSY' '3D filtered NOESY' '3D NOESY-HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 13 4 GLY H H 8.293 0.003 . 2 13 4 GLY HA3 H 3.928 0.005 . 3 14 5 GLY H H 8.548 0.000 . 4 14 5 GLY HA3 H 3.943 0.007 . 5 14 5 GLY CA C 45.459 0.000 . 6 15 6 ALA H H 8.169 0.002 . 7 15 6 ALA HA H 4.291 0.002 . 8 15 6 ALA HB H 1.351 0.004 . 9 15 6 ALA CA C 52.565 0.035 . 10 16 7 ALY HB2 H 1.334 0.000 . 11 16 7 ALY HCA H 3.889 0.002 . 12 16 7 ALY HD2 H 1.546 0.004 . 13 16 7 ALY HD3 H 1.700 0.005 . 14 16 7 ALY HE2 H 2.859 0.002 . 15 16 7 ALY HE3 H 3.020 0.004 . 16 16 7 ALY HG2 H 1.261 0.004 . 17 16 7 ALY HG3 H 1.409 0.002 . 18 17 8 ARG H H 7.957 0.002 . 19 17 8 ARG HA H 4.144 0.003 . 20 17 8 ARG HB2 H 1.670 0.006 . 21 17 8 ARG HB3 H 1.775 0.005 . 22 17 8 ARG HG2 H 1.345 0.006 . 23 17 8 ARG HG3 H 1.494 0.009 . 24 17 8 ARG HD2 H 2.936 0.007 . 25 17 8 ARG HD3 H 3.121 0.008 . 26 17 8 ARG HE H 7.916 0.002 . 27 17 8 ARG CA C 55.879 0.000 . 28 17 8 ARG CB C 31.140 0.004 . 29 17 8 ARG CG C 27.121 0.000 . 30 17 8 ARG CD C 43.399 0.061 . 31 18 9 HIS HA H 3.637 0.001 . 32 18 9 HIS HB2 H 2.919 0.001 . 33 18 9 HIS HB3 H 3.123 0.003 . stop_ save_