data_30177 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of PHF20 PHD domain in complex with a histone H3K4me2 peptide ; _BMRB_accession_number 30177 _BMRB_flat_file_name bmr30177.str _Entry_type original _Submission_date 2016-09-12 _Accession_date 2016-09-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cui G. . . 2 Botuyan M. V. . 3 Mer G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 396 "13C chemical shifts" 289 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-21 update BMRB 'update entry citation' 2016-10-07 original author 'original release' stop_ _Original_release_date 2016-10-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; PHF20 Readers Link Methylation of Histone H3K4 and p53 with H4K16 Acetylation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27760318 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Klein Brianna J. . 2 Wang Xiaoyan . . 3 Cui Gaofeng . . 4 Yuan Chao . . 5 Botuyan 'Maria Victoria' V. . 6 Lin Kevin . . 7 Lu Yue . . 8 Wang Xiaolu . . 9 Zhao Yue . . 10 Bruns Christiane J. . 11 Mer Georges . . 12 Shi Xiaobing . . 13 Kutateladze Tatiana G. . stop_ _Journal_abbreviation 'Cell Rep' _Journal_name_full 'Cell reports' _Journal_volume 17 _Journal_issue 4 _Journal_ISSN 2211-1247 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1158 _Page_last 1170 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PHD finger protein 20, Histone H3.1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 'ZINC ION, 1' $entity_ZN 'ZINC ION, 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 6834.700 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; GHMDRYDFEVVRCICEVQEE NDFMIQCEECQCWQHGVCMG LLEENVPEKYTCYVCQD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 HIS 3 -1 MET 4 0 ASP 5 1 ARG 6 2 TYR 7 3 ASP 8 4 PHE 9 5 GLU 10 6 VAL 11 7 VAL 12 8 ARG 13 9 CYS 14 10 ILE 15 11 CYS 16 12 GLU 17 13 VAL 18 14 GLN 19 15 GLU 20 16 GLU 21 17 ASN 22 18 ASP 23 19 PHE 24 20 MET 25 21 ILE 26 22 GLN 27 23 CYS 28 24 GLU 29 25 GLU 30 26 CYS 31 27 GLN 32 28 CYS 33 29 TRP 34 30 GLN 35 31 HIS 36 32 GLY 37 33 VAL 38 34 CYS 39 35 MET 40 36 GLY 41 37 LEU 42 38 LEU 43 39 GLU 44 40 GLU 45 41 ASN 46 42 VAL 47 43 PRO 48 44 GLU 49 45 LYS 50 46 TYR 51 47 THR 52 48 CYS 53 49 TYR 54 50 VAL 55 51 CYS 56 52 GLN 57 53 ASP 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 1276.490 _Mol_thiol_state . _Details . _Residue_count 12 _Mol_residue_sequence ; ARTXQTARKSTX ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ARG 3 THR 4 MLY 5 GLN 6 THR 7 ALA 8 ARG 9 LYS 10 SER 11 THR 12 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_MLY _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-DIMETHYL-LYSINE _BMRB_code MLY _PDB_code MLY _Standard_residue_derivative . _Molecular_mass 174.241 _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 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? NZ NZ N . 0 . ? CH1 CH1 C . 0 . ? CH2 CH2 C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HH11 HH11 H . 0 . ? HH12 HH12 H . 0 . ? HH13 HH13 H . 0 . ? HH21 HH21 H . 0 . ? HH22 HH22 H . 0 . ? HH23 HH23 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 SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE NZ ? ? SING CE HE2 ? ? SING CE HE3 ? ? SING NZ CH1 ? ? SING NZ CH2 ? ? SING CH1 HH11 ? ? SING CH1 HH12 ? ? SING CH1 HH13 ? ? SING CH2 HH21 ? ? SING CH2 HH22 ? ? SING CH2 HH23 ? ? 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 'PHF20, C20orf104, GLEA2, HCA58, NZF, TZP' $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' . . . BL21(DE3) . $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.5 mM [U-15N] PHF20 PHD domain, 6.0 mM H3K4me2 peptide, 25 mM sodium phosphate, 0.3 mM DSS, 1.5 mM sodium azide, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DSS 0.3 mM 'natural abundance' $entity_2 6.0 mM 'natural abundance' $entity_1 1.5 mM [U-15N] 'sodium azide' 1.5 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 1.5 mM [U-13C; U-15N] PHF20 PHD domain, 6.0 mM H3K4me2 peptide, 25 mM sodium phosphate, 0.3 mM DSS, 1.5 mM sodium azide, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DSS 0.3 mM 'natural abundance' $entity_2 6.0 mM 'natural abundance' $entity_1 1.5 mM '[U-13C; U-15N]' 'sodium azide' 1.5 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '2 mM H3K4me2 peptide, 25 mM sodium phosphate, 0.3 mM DSS, 1.5 mM sodium azide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DSS 0.3 mM 'natural abundance' $entity_2 2 mM 'natural abundance' 'sodium azide' 1.5 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version 14 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details . save_ save_software_5 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name SANE _Version . loop_ _Vendor _Address _Electronic_address 'Duggan, Legge, Dyson & Wright' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_7 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_8 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details Cryoprobe 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_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_NH(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NH(CA)CO' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_13C,15N-filtered,_13C/15N-edited_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15N-filtered, 13C/15N-edited NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_COSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_3 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' 20 . mM pH 7.0 0.2 pH pressure 101325 . Pa 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 C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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 '2D 1H-15N HSQC' '3D 1H-15N NOESY' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D NH(CA)CO' '3D HBHA(CO)NH' '3D CCH-TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 13C,15N-filtered, 13C/15N-edited NOESY' '2D 1H-1H NOESY' '2D 1H-1H COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 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 -3 1 GLY HA2 H 3.8500 0.03 2 2 -3 1 GLY HA3 H 3.8500 0.03 2 3 -3 1 GLY CA C 43.6440 0.30 1 4 -2 2 HIS HA H 4.6110 0.03 1 5 -2 2 HIS HB2 H 3.1200 0.03 2 6 -2 2 HIS HB3 H 3.1200 0.03 2 7 -2 2 HIS HD2 H 7.0050 0.03 1 8 -2 2 HIS HE1 H 7.8530 0.03 1 9 -2 2 HIS CA C 57.2660 0.30 1 10 -2 2 HIS CB C 30.9590 0.30 1 11 -2 2 HIS CD2 C 119.6720 0.30 1 12 -2 2 HIS CE1 C 138.4340 0.30 1 13 -1 3 MET HA H 4.4480 0.03 1 14 -1 3 MET HB2 H 2.0650 0.03 2 15 -1 3 MET HB3 H 1.9140 0.03 2 16 -1 3 MET HG2 H 2.4590 0.03 2 17 -1 3 MET HG3 H 2.3390 0.03 2 18 -1 3 MET HE H 2.0650 0.03 1 19 -1 3 MET C C 175.2540 0.30 1 20 -1 3 MET CA C 55.3640 0.30 1 21 -1 3 MET CB C 32.3200 0.30 1 22 -1 3 MET CG C 31.9340 0.30 1 23 -1 3 MET CE C 16.8650 0.30 1 24 0 4 ASP H H 8.2300 0.03 1 25 0 4 ASP HA H 4.5790 0.03 1 26 0 4 ASP HB2 H 2.9940 0.03 2 27 0 4 ASP HB3 H 2.8000 0.03 2 28 0 4 ASP C C 175.2540 0.03 1 29 0 4 ASP CA C 57.7560 0.03 1 30 0 4 ASP CB C 38.8930 0.03 1 31 0 4 ASP N N 121.3250 0.30 1 32 1 5 ARG H H 8.0660 0.03 1 33 1 5 ARG HA H 4.2690 0.03 1 34 1 5 ARG HB2 H 1.7290 0.03 2 35 1 5 ARG HB3 H 1.6610 0.03 2 36 1 5 ARG HG2 H 1.4570 0.03 2 37 1 5 ARG HG3 H 1.4570 0.03 2 38 1 5 ARG HD2 H 3.2120 0.03 2 39 1 5 ARG HD3 H 3.1100 0.03 2 40 1 5 ARG C C 175.2670 0.03 1 41 1 5 ARG CA C 55.8690 0.03 1 42 1 5 ARG CB C 31.0240 0.03 1 43 1 5 ARG CG C 26.8020 0.03 1 44 1 5 ARG CD C 43.3720 0.03 1 45 1 5 ARG N N 120.0860 0.30 1 46 2 6 TYR H H 8.2830 0.03 1 47 2 6 TYR HA H 4.5330 0.03 1 48 2 6 TYR HB2 H 2.6050 0.03 2 49 2 6 TYR HB3 H 2.5350 0.03 2 50 2 6 TYR HD1 H 7.0490 0.03 3 51 2 6 TYR HD2 H 7.0490 0.03 3 52 2 6 TYR HE1 H 6.7690 0.03 3 53 2 6 TYR HE2 H 6.7690 0.03 3 54 2 6 TYR C C 174.9450 0.03 1 55 2 6 TYR CA C 54.6710 0.03 1 56 2 6 TYR CB C 41.2000 0.03 1 57 2 6 TYR CD1 C 133.3080 0.03 3 58 2 6 TYR CD2 C 133.3080 0.03 3 59 2 6 TYR CE1 C 118.1410 0.03 3 60 2 6 TYR CE2 C 118.1410 0.03 3 61 2 6 TYR N N 121.1450 0.30 1 62 3 7 ASP H H 8.2810 0.03 1 63 3 7 ASP HA H 4.5740 0.03 1 64 3 7 ASP HB2 H 2.6110 0.03 2 65 3 7 ASP HB3 H 2.6110 0.03 2 66 3 7 ASP C C 175.2540 0.03 1 67 3 7 ASP CA C 54.4000 0.03 1 68 3 7 ASP CB C 41.2440 0.03 1 69 3 7 ASP N N 121.1350 0.30 1 70 4 8 PHE H H 7.9130 0.03 1 71 4 8 PHE HA H 4.6860 0.03 1 72 4 8 PHE HB2 H 3.2030 0.03 2 73 4 8 PHE HB3 H 3.0230 0.03 2 74 4 8 PHE HD1 H 7.3780 0.03 3 75 4 8 PHE HD2 H 7.3780 0.03 3 76 4 8 PHE HE1 H 7.2020 0.03 3 77 4 8 PHE HE2 H 7.2020 0.03 3 78 4 8 PHE HZ H 7.2350 0.03 1 79 4 8 PHE C C 174.9140 0.03 1 80 4 8 PHE CA C 57.4890 0.03 1 81 4 8 PHE CB C 39.7900 0.03 1 82 4 8 PHE CD1 C 131.7630 0.03 3 83 4 8 PHE CD2 C 131.7630 0.03 3 84 4 8 PHE CE1 C 131.6760 0.03 3 85 4 8 PHE CE2 C 131.6760 0.03 3 86 4 8 PHE CZ C 129.8050 0.03 1 87 4 8 PHE N N 119.3620 0.30 1 88 5 9 GLU H H 8.3830 0.03 1 89 5 9 GLU HA H 4.5110 0.03 1 90 5 9 GLU HB2 H 1.9790 0.03 2 91 5 9 GLU HB3 H 1.8450 0.03 2 92 5 9 GLU HG2 H 2.6630 0.03 2 93 5 9 GLU HG3 H 2.4830 0.03 2 94 5 9 GLU C C 175.0850 0.03 1 95 5 9 GLU CA C 55.8910 0.03 1 96 5 9 GLU CB C 30.1760 0.03 1 97 5 9 GLU CG C 37.8210 0.03 1 98 5 9 GLU N N 121.6750 0.30 1 99 6 10 VAL H H 8.6670 0.03 1 100 6 10 VAL HA H 4.1410 0.03 1 101 6 10 VAL HB H 2.2090 0.03 1 102 6 10 VAL HG1 H 0.9550 0.03 2 103 6 10 VAL HG2 H 0.9260 0.03 2 104 6 10 VAL C C 175.1310 0.03 1 105 6 10 VAL CA C 62.5950 0.03 1 106 6 10 VAL CB C 34.1010 0.03 1 107 6 10 VAL CG1 C 21.3280 0.03 2 108 6 10 VAL CG2 C 21.8320 0.03 2 109 6 10 VAL N N 122.0580 0.30 1 110 7 11 VAL H H 8.8050 0.03 1 111 7 11 VAL HA H 4.3310 0.03 1 112 7 11 VAL HB H 2.0160 0.03 1 113 7 11 VAL HG1 H 0.9300 0.03 2 114 7 11 VAL HG2 H 0.7260 0.03 2 115 7 11 VAL C C 174.8210 0.03 1 116 7 11 VAL CA C 62.0640 0.03 1 117 7 11 VAL CB C 32.0580 0.03 1 118 7 11 VAL CG1 C 21.7380 0.03 2 119 7 11 VAL CG2 C 20.5100 0.03 2 120 7 11 VAL N N 128.3100 0.30 1 121 8 12 ARG H H 9.0220 0.03 1 122 8 12 ARG HA H 4.4910 0.03 1 123 8 12 ARG HB2 H 1.8710 0.03 2 124 8 12 ARG HB3 H 1.5350 0.03 2 125 8 12 ARG HG2 H 1.7740 0.03 2 126 8 12 ARG HG3 H 1.6110 0.03 2 127 8 12 ARG HD2 H 3.1110 0.03 2 128 8 12 ARG HD3 H 3.2480 0.03 2 129 8 12 ARG HE H 7.6880 0.03 1 130 8 12 ARG C C 172.2090 0.03 1 131 8 12 ARG CA C 57.6990 0.03 1 132 8 12 ARG CB C 31.0150 0.03 1 133 8 12 ARG CG C 26.8600 0.03 1 134 8 12 ARG CD C 43.9190 0.03 1 135 8 12 ARG N N 130.2640 0.30 1 136 8 12 ARG NE N 87.3790 0.30 1 137 9 13 CYS H H 9.9370 0.03 1 138 9 13 CYS HA H 4.9920 0.03 1 139 9 13 CYS HB2 H 3.3600 0.03 2 140 9 13 CYS HB3 H 2.6730 0.03 2 141 9 13 CYS C C 175.1310 0.03 1 142 9 13 CYS CA C 59.2660 0.03 1 143 9 13 CYS CB C 31.8480 0.03 1 144 9 13 CYS N N 133.1050 0.30 1 145 10 14 ILE HA H 3.8970 0.03 1 146 10 14 ILE HB H 0.9200 0.03 1 147 10 14 ILE HG12 H 1.3250 0.03 2 148 10 14 ILE HG13 H 1.1320 0.03 2 149 10 14 ILE HG2 H 0.8010 0.03 1 150 10 14 ILE HD1 H 0.7550 0.03 1 151 10 14 ILE C C 174.9450 0.03 1 152 10 14 ILE CA C 63.6740 0.03 1 153 10 14 ILE CB C 39.1000 0.03 1 154 10 14 ILE CG1 C 28.3600 0.03 1 155 10 14 ILE CG2 C 17.2460 0.03 1 156 10 14 ILE CD1 C 14.2330 0.03 1 157 11 15 CYS H H 7.3870 0.03 1 158 11 15 CYS HA H 4.5130 0.03 1 159 11 15 CYS HB2 H 3.2890 0.03 2 160 11 15 CYS HB3 H 3.1990 0.03 2 161 11 15 CYS C C 174.9450 0.03 1 162 11 15 CYS CA C 58.1630 0.03 1 163 11 15 CYS CB C 31.2000 0.03 1 164 11 15 CYS N N 120.1330 0.30 1 165 12 16 GLU H H 7.9430 0.03 1 166 12 16 GLU HA H 4.0340 0.03 1 167 12 16 GLU HB2 H 2.3590 0.03 2 168 12 16 GLU HB3 H 2.3590 0.03 2 169 12 16 GLU HG2 H 2.2840 0.03 2 170 12 16 GLU HG3 H 2.2840 0.03 2 171 12 16 GLU C C 174.4630 0.03 1 172 12 16 GLU CA C 58.4670 0.03 1 173 12 16 GLU CB C 27.2150 0.03 1 174 12 16 GLU CG C 36.7020 0.03 1 175 12 16 GLU N N 114.7760 0.30 1 176 13 17 VAL H H 8.6080 0.03 1 177 13 17 VAL HA H 4.2790 0.03 1 178 13 17 VAL HB H 2.6540 0.03 1 179 13 17 VAL HG1 H 0.9300 0.03 2 180 13 17 VAL HG2 H 1.0510 0.03 2 181 13 17 VAL C C 176.8880 0.03 1 182 13 17 VAL CA C 62.8880 0.03 1 183 13 17 VAL CB C 32.8450 0.03 1 184 13 17 VAL CG1 C 21.6830 0.03 2 185 13 17 VAL CG2 C 21.6080 0.03 2 186 13 17 VAL N N 123.7460 0.30 1 187 14 18 GLN H H 8.9960 0.03 1 188 14 18 GLN HA H 4.3830 0.03 1 189 14 18 GLN HB2 H 1.9890 0.03 2 190 14 18 GLN HB3 H 2.2860 0.03 2 191 14 18 GLN HG2 H 2.4370 0.03 2 192 14 18 GLN HG3 H 2.4370 0.03 2 193 14 18 GLN HE21 H 7.6740 0.03 2 194 14 18 GLN HE22 H 6.9600 0.03 2 195 14 18 GLN C C 174.7430 0.03 1 196 14 18 GLN CA C 55.5400 0.03 1 197 14 18 GLN CB C 28.9720 0.03 1 198 14 18 GLN CG C 34.5950 0.03 1 199 14 18 GLN N N 126.3930 0.30 1 200 14 18 GLN NE2 N 111.8730 0.30 1 201 15 19 GLU H H 7.1800 0.03 1 202 15 19 GLU HA H 4.3750 0.03 1 203 15 19 GLU HB2 H 2.0070 0.03 2 204 15 19 GLU HB3 H 1.8530 0.03 2 205 15 19 GLU HG2 H 2.3680 0.03 2 206 15 19 GLU HG3 H 2.2670 0.03 2 207 15 19 GLU C C 176.0020 0.03 1 208 15 19 GLU CA C 56.1220 0.03 1 209 15 19 GLU CB C 31.4460 0.03 1 210 15 19 GLU CG C 36.4010 0.03 1 211 15 19 GLU N N 118.2950 0.30 1 212 16 20 GLU H H 9.0840 0.03 1 213 16 20 GLU HA H 4.2610 0.03 1 214 16 20 GLU HB2 H 1.9050 0.03 2 215 16 20 GLU HB3 H 2.0710 0.03 2 216 16 20 GLU HG2 H 1.8910 0.03 2 217 16 20 GLU HG3 H 2.2810 0.03 2 218 16 20 GLU C C 175.2870 0.03 1 219 16 20 GLU CA C 56.9820 0.03 1 220 16 20 GLU CB C 30.5520 0.03 1 221 16 20 GLU CG C 37.0600 0.03 1 222 16 20 GLU N N 123.9870 0.30 1 223 17 21 ASN H H 7.7690 0.03 1 224 17 21 ASN HA H 4.7950 0.03 1 225 17 21 ASN HB2 H 2.7550 0.03 2 226 17 21 ASN HB3 H 3.2000 0.03 2 227 17 21 ASN HD21 H 7.4160 0.03 2 228 17 21 ASN HD22 H 7.0410 0.03 2 229 17 21 ASN C C 174.2300 0.03 1 230 17 21 ASN CA C 52.2480 0.03 1 231 17 21 ASN CB C 39.7550 0.03 1 232 17 21 ASN N N 121.8160 0.30 1 233 17 21 ASN ND2 N 109.4210 0.30 1 234 18 22 ASP H H 8.1540 0.03 1 235 18 22 ASP HA H 4.4880 0.03 1 236 18 22 ASP HB2 H 2.9070 0.03 2 237 18 22 ASP HB3 H 2.7870 0.03 2 238 18 22 ASP C C 175.3650 0.03 1 239 18 22 ASP CA C 55.6940 0.03 1 240 18 22 ASP CB C 41.3800 0.03 1 241 18 22 ASP N N 115.9320 0.30 1 242 19 23 PHE H H 8.0800 0.03 1 243 19 23 PHE HA H 5.6720 0.03 1 244 19 23 PHE HB2 H 2.9960 0.03 2 245 19 23 PHE HB3 H 3.4190 0.03 2 246 19 23 PHE HD1 H 7.3080 0.03 3 247 19 23 PHE HD2 H 7.3080 0.03 3 248 19 23 PHE HE1 H 6.9940 0.03 3 249 19 23 PHE HE2 H 6.9940 0.03 3 250 19 23 PHE HZ H 6.7660 0.03 1 251 19 23 PHE C C 173.4530 0.03 1 252 19 23 PHE CA C 56.1850 0.03 1 253 19 23 PHE CB C 39.1010 0.03 1 254 19 23 PHE CD1 C 130.8270 0.03 3 255 19 23 PHE CD2 C 130.8270 0.03 3 256 19 23 PHE CE1 C 130.7190 0.03 3 257 19 23 PHE CE2 C 130.7190 0.03 3 258 19 23 PHE CZ C 128.3470 0.03 1 259 19 23 PHE N N 120.6520 0.30 1 260 20 24 MET H H 9.1720 0.03 1 261 20 24 MET HA H 5.3970 0.03 1 262 20 24 MET HB2 H 1.8000 0.03 2 263 20 24 MET HB3 H 2.2600 0.03 2 264 20 24 MET HG2 H 2.7600 0.03 2 265 20 24 MET HG3 H 2.6240 0.03 2 266 20 24 MET HE H 1.5550 0.03 1 267 20 24 MET C C 172.9390 0.03 1 268 20 24 MET CA C 53.2400 0.03 1 269 20 24 MET CB C 36.2310 0.03 1 270 20 24 MET CG C 32.1600 0.03 1 271 20 24 MET CE C 16.5890 0.03 1 272 20 24 MET N N 126.9320 0.30 1 273 21 25 ILE H H 9.0750 0.03 1 274 21 25 ILE HA H 4.9460 0.03 1 275 21 25 ILE HB H 0.9700 0.03 1 276 21 25 ILE HG12 H 1.1350 0.03 2 277 21 25 ILE HG13 H 0.4320 0.03 2 278 21 25 ILE HG2 H 0.0950 0.03 1 279 21 25 ILE HD1 H 0.2300 0.03 1 280 21 25 ILE C C 170.5000 0.03 1 281 21 25 ILE CA C 59.0440 0.03 1 282 21 25 ILE CB C 42.8770 0.03 1 283 21 25 ILE CG1 C 27.6690 0.03 1 284 21 25 ILE CG2 C 15.3820 0.03 1 285 21 25 ILE CD1 C 14.6120 0.03 1 286 21 25 ILE N N 119.9190 0.30 1 287 22 26 GLN H H 7.7570 0.03 1 288 22 26 GLN HA H 3.7640 0.03 1 289 22 26 GLN HB2 H 1.2160 0.03 2 290 22 26 GLN HB3 H -1.4980 0.03 2 291 22 26 GLN HG2 H 1.4600 0.03 2 292 22 26 GLN HG3 H 0.3690 0.03 2 293 22 26 GLN HE21 H 7.2510 0.03 2 294 22 26 GLN HE22 H 7.0030 0.03 2 295 22 26 GLN C C 174.2610 0.03 1 296 22 26 GLN CA C 53.7830 0.03 1 297 22 26 GLN CB C 28.6770 0.03 1 298 22 26 GLN CG C 32.8570 0.03 1 299 22 26 GLN N N 127.3180 0.30 1 300 22 26 GLN NE2 N 112.6710 0.30 1 301 23 27 CYS H H 8.4120 0.03 1 302 23 27 CYS HA H 4.2770 0.03 1 303 23 27 CYS HB2 H 3.4560 0.03 2 304 23 27 CYS HB3 H 2.9220 0.03 2 305 23 27 CYS C C 176.9190 0.03 1 306 23 27 CYS CA C 60.7050 0.03 1 307 23 27 CYS CB C 31.5530 0.03 1 308 23 27 CYS N N 130.1000 0.30 1 309 24 28 GLU H H 8.3420 0.03 1 310 24 28 GLU HA H 4.1190 0.03 1 311 24 28 GLU HB2 H 2.2070 0.03 2 312 24 28 GLU HB3 H 2.2070 0.03 2 313 24 28 GLU HG2 H 2.6610 0.03 2 314 24 28 GLU HG3 H 2.4830 0.03 2 315 24 28 GLU C C 175.8310 0.03 1 316 24 28 GLU CA C 58.9370 0.03 1 317 24 28 GLU CB C 30.3380 0.03 1 318 24 28 GLU CG C 37.7900 0.03 1 319 24 28 GLU N N 128.3790 0.30 1 320 25 29 GLU H H 9.2030 0.03 1 321 25 29 GLU HA H 4.5070 0.03 1 322 25 29 GLU HB2 H 2.3480 0.03 2 323 25 29 GLU HB3 H 2.1260 0.03 2 324 25 29 GLU HG2 H 2.2460 0.03 2 325 25 29 GLU HG3 H 2.2200 0.03 2 326 25 29 GLU C C 176.4210 0.03 1 327 25 29 GLU CA C 58.1110 0.03 1 328 25 29 GLU CB C 30.5690 0.03 1 329 25 29 GLU CG C 36.0350 0.03 1 330 25 29 GLU N N 122.0860 0.30 1 331 26 30 CYS H H 8.3680 0.03 1 332 26 30 CYS HA H 4.6860 0.03 1 333 26 30 CYS HB2 H 3.1380 0.03 2 334 26 30 CYS HB3 H 2.6750 0.03 2 335 26 30 CYS C C 175.7690 0.03 1 336 26 30 CYS CA C 59.6750 0.03 1 337 26 30 CYS CB C 31.8670 0.03 1 338 26 30 CYS N N 118.8790 0.30 1 339 27 31 GLN H H 7.1960 0.03 1 340 27 31 GLN HA H 3.9910 0.03 1 341 27 31 GLN HB2 H 2.4700 0.03 2 342 27 31 GLN HB3 H 2.2660 0.03 2 343 27 31 GLN HG2 H 2.1310 0.03 2 344 27 31 GLN HG3 H 2.0210 0.03 2 345 27 31 GLN HE21 H 7.0420 0.03 2 346 27 31 GLN HE22 H 6.4760 0.03 2 347 27 31 GLN C C 175.1160 0.03 1 348 27 31 GLN CA C 58.2380 0.03 1 349 27 31 GLN CB C 26.5180 0.03 1 350 27 31 GLN CG C 34.6150 0.03 1 351 27 31 GLN N N 112.2940 0.30 1 352 27 31 GLN NE2 N 112.2260 0.30 1 353 28 32 CYS H H 8.6760 0.03 1 354 28 32 CYS HA H 4.9950 0.03 1 355 28 32 CYS HB2 H 3.2670 0.03 2 356 28 32 CYS HB3 H 2.7110 0.03 2 357 28 32 CYS C C 174.5100 0.03 1 358 28 32 CYS CA C 60.1640 0.03 1 359 28 32 CYS CB C 29.7140 0.03 1 360 28 32 CYS N N 120.7920 0.30 1 361 29 33 TRP H H 9.5120 0.03 1 362 29 33 TRP HA H 5.1620 0.03 1 363 29 33 TRP HB2 H 2.8570 0.03 2 364 29 33 TRP HB3 H 2.8570 0.03 2 365 29 33 TRP HD1 H 7.3870 0.03 1 366 29 33 TRP HE1 H 11.0070 0.03 1 367 29 33 TRP HE3 H 7.0670 0.03 1 368 29 33 TRP HZ2 H 7.2940 0.03 1 369 29 33 TRP HZ3 H 6.6020 0.03 1 370 29 33 TRP HH2 H 6.7210 0.03 1 371 29 33 TRP C C 175.7060 0.03 1 372 29 33 TRP CA C 56.9250 0.03 1 373 29 33 TRP CB C 31.2440 0.03 1 374 29 33 TRP CD1 C 128.0860 0.03 1 375 29 33 TRP CE3 C 119.5940 0.03 1 376 29 33 TRP CZ2 C 115.4500 0.03 1 377 29 33 TRP CZ3 C 122.4250 0.03 1 378 29 33 TRP CH2 C 123.9260 0.03 1 379 29 33 TRP N N 122.2660 0.30 1 380 29 33 TRP NE1 N 133.3990 0.30 1 381 30 34 GLN H H 9.3700 0.03 1 382 30 34 GLN HA H 4.5790 0.03 1 383 30 34 GLN HB2 H 2.6720 0.03 2 384 30 34 GLN HB3 H 2.0460 0.03 2 385 30 34 GLN HG2 H 2.9910 0.03 2 386 30 34 GLN HG3 H 2.9910 0.03 2 387 30 34 GLN HE21 H 7.3160 0.03 2 388 30 34 GLN HE22 H 5.3520 0.03 2 389 30 34 GLN C C 175.4580 0.03 1 390 30 34 GLN CA C 55.6020 0.03 1 391 30 34 GLN CB C 33.5960 0.03 1 392 30 34 GLN CG C 36.2710 0.03 1 393 30 34 GLN N N 117.9520 0.30 1 394 30 34 GLN NE2 N 110.4560 0.30 1 395 31 35 HIS H H 9.0260 0.03 1 396 31 35 HIS HA H 4.9810 0.03 1 397 31 35 HIS HB2 H 4.4040 0.03 2 398 31 35 HIS HB3 H 3.5890 0.03 2 399 31 35 HIS HD2 H 7.1420 0.03 1 400 31 35 HIS HE1 H 8.0420 0.03 1 401 31 35 HIS HE2 H 12.2310 0.03 1 402 31 35 HIS C C 176.7940 0.03 1 403 31 35 HIS CA C 57.3350 0.03 1 404 31 35 HIS CB C 30.3030 0.03 1 405 31 35 HIS CD2 C 117.5010 0.03 1 406 31 35 HIS CE1 C 139.3820 0.03 1 407 31 35 HIS N N 122.3960 0.30 1 408 31 35 HIS NE2 N 166.6920 0.30 1 409 32 36 GLY H H 9.0640 0.03 1 410 32 36 GLY HA2 H 3.1530 0.03 2 411 32 36 GLY HA3 H 2.9320 0.03 2 412 32 36 GLY C C 175.9550 0.03 1 413 32 36 GLY CA C 47.9530 0.03 1 414 32 36 GLY N N 114.0630 0.30 1 415 33 37 VAL H H 9.4090 0.03 1 416 33 37 VAL HA H 4.2310 0.03 1 417 33 37 VAL HB H 2.2730 0.03 1 418 33 37 VAL HG1 H 1.1350 0.03 2 419 33 37 VAL HG2 H 1.1830 0.03 2 420 33 37 VAL C C 179.1880 0.03 1 421 33 37 VAL CA C 65.3970 0.03 1 422 33 37 VAL CB C 31.4980 0.03 1 423 33 37 VAL CG1 C 20.9540 0.03 2 424 33 37 VAL CG2 C 21.9030 0.03 2 425 33 37 VAL N N 119.6980 0.30 1 426 34 38 CYS H H 6.8910 0.03 1 427 34 38 CYS HA H 4.0440 0.03 1 428 34 38 CYS HB2 H 3.1260 0.03 2 429 34 38 CYS HB3 H 3.0050 0.03 2 430 34 38 CYS C C 176.3590 0.03 1 431 34 38 CYS CA C 62.7820 0.03 1 432 34 38 CYS CB C 29.7120 0.03 1 433 34 38 CYS N N 122.9960 0.30 1 434 35 39 MET H H 7.2330 0.03 1 435 35 39 MET HA H 4.8070 0.03 1 436 35 39 MET HB2 H 2.4560 0.03 2 437 35 39 MET HB3 H 2.0480 0.03 2 438 35 39 MET HG2 H 2.5470 0.03 2 439 35 39 MET HG3 H 3.3590 0.03 2 440 35 39 MET HE H 2.0880 0.03 1 441 35 39 MET C C 175.7060 0.03 1 442 35 39 MET CA C 53.0500 0.03 1 443 35 39 MET CB C 33.2180 0.03 1 444 35 39 MET CG C 31.9450 0.03 1 445 35 39 MET CE C 18.1810 0.03 1 446 35 39 MET N N 113.1440 0.30 1 447 36 40 GLY H H 7.9210 0.03 1 448 36 40 GLY HA2 H 4.1020 0.03 2 449 36 40 GLY HA3 H 3.9510 0.03 2 450 36 40 GLY C C 173.9810 0.03 1 451 36 40 GLY CA C 46.2290 0.03 1 452 36 40 GLY N N 108.3370 0.30 1 453 37 41 LEU H H 7.8270 0.03 1 454 37 41 LEU HA H 4.7370 0.03 1 455 37 41 LEU HB2 H 1.5410 0.03 2 456 37 41 LEU HB3 H 1.3920 0.03 2 457 37 41 LEU HG H 1.5500 0.03 1 458 37 41 LEU HD1 H 0.9350 0.03 2 459 37 41 LEU HD2 H 0.7350 0.03 2 460 37 41 LEU C C 175.2090 0.03 1 461 37 41 LEU CA C 53.6440 0.03 1 462 37 41 LEU CB C 44.5910 0.03 1 463 37 41 LEU CG C 26.6330 0.03 1 464 37 41 LEU CD1 C 23.2650 0.03 2 465 37 41 LEU CD2 C 27.0490 0.03 2 466 37 41 LEU N N 119.1100 0.30 1 467 38 42 LEU H H 8.5670 0.03 1 468 38 42 LEU HA H 4.5780 0.03 1 469 38 42 LEU HB2 H 1.6530 0.03 2 470 38 42 LEU HB3 H 1.5340 0.03 2 471 38 42 LEU HG H 1.6680 0.03 1 472 38 42 LEU HD1 H 0.9210 0.03 2 473 38 42 LEU HD2 H 0.9330 0.03 2 474 38 42 LEU C C 177.0740 0.03 1 475 38 42 LEU CA C 53.4250 0.03 1 476 38 42 LEU CB C 44.1590 0.03 1 477 38 42 LEU CG C 27.0880 0.03 1 478 38 42 LEU CD1 C 25.3340 0.03 2 479 38 42 LEU CD2 C 23.0840 0.03 2 480 38 42 LEU N N 121.3550 0.30 1 481 39 43 GLU H H 8.6180 0.03 1 482 39 43 GLU HA H 3.1590 0.03 1 483 39 43 GLU HB2 H 1.4670 0.03 2 484 39 43 GLU HB3 H 1.4140 0.03 2 485 39 43 GLU HG2 H 1.6380 0.03 2 486 39 43 GLU HG3 H 1.5310 0.03 2 487 39 43 GLU C C 177.1210 0.03 1 488 39 43 GLU CA C 59.6710 0.03 1 489 39 43 GLU CB C 29.0330 0.03 1 490 39 43 GLU CG C 36.2200 0.03 1 491 39 43 GLU N N 121.7150 0.30 1 492 40 44 GLU H H 8.4610 0.03 1 493 40 44 GLU HA H 4.1890 0.03 1 494 40 44 GLU HB2 H 2.0140 0.03 2 495 40 44 GLU HB3 H 2.0140 0.03 2 496 40 44 GLU HG2 H 2.1730 0.03 2 497 40 44 GLU HG3 H 2.1730 0.03 2 498 40 44 GLU C C 175.6440 0.03 1 499 40 44 GLU CA C 57.2520 0.03 1 500 40 44 GLU CB C 29.1630 0.03 1 501 40 44 GLU CG C 36.1010 0.03 1 502 40 44 GLU N N 113.8720 0.30 1 503 41 45 ASN H H 7.9400 0.03 1 504 41 45 ASN HA H 5.0090 0.03 1 505 41 45 ASN HB2 H 2.8090 0.03 2 506 41 45 ASN HB3 H 2.6880 0.03 2 507 41 45 ASN HD21 H 7.4900 0.03 2 508 41 45 ASN HD22 H 6.8690 0.03 2 509 41 45 ASN C C 173.8260 0.03 1 510 41 45 ASN CA C 52.0780 0.03 1 511 41 45 ASN CB C 39.3460 0.03 1 512 41 45 ASN N N 118.8680 0.30 1 513 41 45 ASN ND2 N 110.6900 0.30 1 514 42 46 VAL H H 7.9680 0.03 1 515 42 46 VAL HA H 4.1210 0.03 1 516 42 46 VAL HB H 2.0600 0.03 1 517 42 46 VAL HG1 H 1.0420 0.03 2 518 42 46 VAL HG2 H 1.1550 0.03 2 519 42 46 VAL C C 174.1990 0.03 1 520 42 46 VAL CA C 61.2970 0.03 1 521 42 46 VAL CB C 32.6790 0.03 1 522 42 46 VAL CG1 C 21.7960 0.03 2 523 42 46 VAL CG2 C 22.5880 0.03 2 524 42 46 VAL N N 123.5430 0.30 1 525 43 47 PRO HA H 4.5830 0.03 1 526 43 47 PRO HB2 H 2.4050 0.03 2 527 43 47 PRO HB3 H 2.1710 0.03 2 528 43 47 PRO HG2 H 2.2750 0.03 2 529 43 47 PRO HG3 H 2.0810 0.03 2 530 43 47 PRO HD2 H 3.9800 0.03 2 531 43 47 PRO HD3 H 3.5240 0.03 2 532 43 47 PRO C C 175.5510 0.03 1 533 43 47 PRO CA C 62.5740 0.03 1 534 43 47 PRO CB C 32.5030 0.03 1 535 43 47 PRO CG C 27.4070 0.03 1 536 43 47 PRO CD C 51.2420 0.03 1 537 44 48 GLU H H 8.5340 0.03 1 538 44 48 GLU HA H 3.9990 0.03 1 539 44 48 GLU HB2 H 2.0650 0.03 2 540 44 48 GLU HB3 H 2.0650 0.03 2 541 44 48 GLU HG2 H 2.3770 0.03 2 542 44 48 GLU HG3 H 2.3770 0.03 2 543 44 48 GLU C C 176.5150 0.03 1 544 44 48 GLU CA C 59.1390 0.03 1 545 44 48 GLU CB C 29.8940 0.03 1 546 44 48 GLU CG C 36.5100 0.03 1 547 44 48 GLU N N 120.2870 0.30 1 548 45 49 LYS H H 8.0100 0.03 1 549 45 49 LYS HA H 4.8050 0.03 1 550 45 49 LYS HB2 H 1.8130 0.03 2 551 45 49 LYS HB3 H 1.6900 0.03 2 552 45 49 LYS HG2 H 1.4240 0.03 2 553 45 49 LYS HG3 H 1.3210 0.03 2 554 45 49 LYS HD2 H 1.6880 0.03 2 555 45 49 LYS HD3 H 1.6880 0.03 2 556 45 49 LYS HE2 H 2.9550 0.03 2 557 45 49 LYS HE3 H 2.9550 0.03 2 558 45 49 LYS C C 174.3080 0.03 1 559 45 49 LYS CA C 54.7330 0.03 1 560 45 49 LYS CB C 33.3070 0.03 1 561 45 49 LYS CG C 24.6060 0.03 1 562 45 49 LYS CD C 28.9290 0.03 1 563 45 49 LYS CE C 42.0470 0.03 1 564 45 49 LYS N N 118.4260 0.30 1 565 46 50 TYR H H 8.6230 0.03 1 566 46 50 TYR HA H 4.6920 0.03 1 567 46 50 TYR HB2 H 2.8360 0.03 2 568 46 50 TYR HB3 H 2.5570 0.03 2 569 46 50 TYR HD1 H 6.9620 0.03 3 570 46 50 TYR HD2 H 6.9620 0.03 3 571 46 50 TYR HE1 H 6.6480 0.03 3 572 46 50 TYR HE2 H 6.6480 0.03 3 573 46 50 TYR C C 172.1470 0.03 1 574 46 50 TYR CA C 58.3930 0.03 1 575 46 50 TYR CB C 41.7670 0.03 1 576 46 50 TYR CD1 C 133.6340 0.03 3 577 46 50 TYR CD2 C 133.6340 0.03 3 578 46 50 TYR CE1 C 117.1280 0.03 3 579 46 50 TYR CE2 C 117.1280 0.03 3 580 46 50 TYR N N 126.2020 0.30 1 581 47 51 THR H H 7.1690 0.03 1 582 47 51 THR HA H 4.9460 0.03 1 583 47 51 THR HB H 3.7770 0.03 1 584 47 51 THR HG2 H 1.1180 0.03 1 585 47 51 THR C C 172.5980 0.03 1 586 47 51 THR CA C 59.0440 0.03 1 587 47 51 THR CB C 71.7530 0.03 1 588 47 51 THR CG2 C 23.2010 0.03 1 589 47 51 THR N N 120.2810 0.30 1 590 48 52 CYS H H 9.6100 0.03 1 591 48 52 CYS HA H 4.4950 0.03 1 592 48 52 CYS HB2 H 3.1550 0.03 2 593 48 52 CYS HB3 H 2.9410 0.03 2 594 48 52 CYS C C 174.3230 0.03 1 595 48 52 CYS CA C 57.7390 0.03 1 596 48 52 CYS CB C 33.5080 0.03 1 597 48 52 CYS N N 125.5690 0.30 1 598 49 53 TYR H H 7.0790 0.03 1 599 49 53 TYR HA H 4.3300 0.03 1 600 49 53 TYR HB2 H 3.1400 0.03 2 601 49 53 TYR HB3 H 3.0630 0.03 2 602 49 53 TYR HD1 H 7.0940 0.03 3 603 49 53 TYR HD2 H 7.0940 0.03 3 604 49 53 TYR HE1 H 6.8820 0.03 3 605 49 53 TYR HE2 H 6.8820 0.03 3 606 49 53 TYR C C 175.8150 0.03 1 607 49 53 TYR CA C 59.0130 0.03 1 608 49 53 TYR CB C 37.9360 0.03 1 609 49 53 TYR CD1 C 132.7860 0.03 3 610 49 53 TYR CD2 C 132.7860 0.03 3 611 49 53 TYR CE1 C 118.4940 0.03 3 612 49 53 TYR CE2 C 118.4940 0.03 3 613 49 53 TYR N N 113.9000 0.30 1 614 50 54 VAL H H 7.9630 0.03 1 615 50 54 VAL HA H 3.6020 0.03 1 616 50 54 VAL HB H 1.8810 0.03 1 617 50 54 VAL HG1 H 0.7280 0.03 2 618 50 54 VAL HG2 H 0.3230 0.03 2 619 50 54 VAL C C 177.4780 0.03 1 620 50 54 VAL CA C 65.4800 0.03 1 621 50 54 VAL CB C 32.1280 0.03 1 622 50 54 VAL CG1 C 21.7500 0.03 2 623 50 54 VAL CG2 C 22.1520 0.03 2 624 50 54 VAL N N 125.7880 0.30 1 625 51 55 CYS H H 7.5330 0.03 1 626 51 55 CYS HA H 3.8310 0.03 1 627 51 55 CYS HB2 H 2.8430 0.03 2 628 51 55 CYS HB3 H 2.5800 0.03 2 629 51 55 CYS C C 175.6600 0.03 1 630 51 55 CYS CA C 62.6230 0.03 1 631 51 55 CYS CB C 29.5700 0.03 1 632 51 55 CYS N N 123.7830 0.30 1 633 52 56 GLN H H 7.6250 0.03 1 634 52 56 GLN HA H 4.0820 0.03 1 635 52 56 GLN HB2 H 1.8430 0.03 2 636 52 56 GLN HB3 H 2.0590 0.03 2 637 52 56 GLN HG2 H 2.3460 0.03 2 638 52 56 GLN HG3 H 2.2740 0.03 2 639 52 56 GLN HE21 H 7.3110 0.03 2 640 52 56 GLN HE22 H 6.7040 0.03 2 641 52 56 GLN C C 174.2920 0.03 1 642 52 56 GLN CA C 56.3930 0.03 1 643 52 56 GLN CB C 29.8660 0.03 1 644 52 56 GLN CG C 33.7770 0.03 1 645 52 56 GLN N N 118.4740 0.30 1 646 52 56 GLN NE2 N 112.9240 0.30 1 647 53 57 ASP H H 7.8000 0.03 1 648 53 57 ASP HA H 4.3670 0.03 1 649 53 57 ASP HB2 H 2.6640 0.03 2 650 53 57 ASP HB3 H 2.5490 0.03 2 651 53 57 ASP C C 180.4780 0.03 1 652 53 57 ASP CA C 56.1160 0.03 1 653 53 57 ASP CB C 42.2430 0.03 1 654 53 57 ASP N N 127.0820 0.30 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D NH(CA)CO' '3D HBHA(CO)NH' '3D CCH-TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 13C,15N-filtered, 13C/15N-edited NOESY' '2D 1H-1H NOESY' '2D 1H-1H COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 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 1 1 ALA HA H 4.0907 0.03 1 2 1 1 ALA HB H 1.5423 0.03 1 3 1 1 ALA CA C 51.6297 0.30 1 4 1 1 ALA CB C 19.7206 0.30 1 5 2 2 ARG HA H 4.4693 0.03 1 6 2 2 ARG HB2 H 1.9089 0.03 2 7 2 2 ARG HB3 H 1.8192 0.03 2 8 2 2 ARG HG2 H 1.7776 0.03 2 9 2 2 ARG HG3 H 1.7776 0.03 2 10 2 2 ARG HD2 H 3.2436 0.03 2 11 2 2 ARG HD3 H 3.2436 0.03 2 12 2 2 ARG CA C 56.3166 0.30 1 13 2 2 ARG CB C 30.7658 0.30 1 14 2 2 ARG CG C 26.2847 0.30 1 15 2 2 ARG CD C 43.2727 0.30 1 16 3 3 THR HA H 4.3347 0.03 1 17 3 3 THR HB H 4.3402 0.03 1 18 3 3 THR HG2 H 1.2485 0.03 1 19 3 3 THR CA C 61.8035 0.30 1 20 3 3 THR CB C 69.6255 0.30 1 21 3 3 THR CG2 C 21.5803 0.30 1 22 4 4 MLY CA C 56.2312 0.30 1 23 4 4 MLY CB C 33.2351 0.30 1 24 4 4 MLY CD C 27.1239 0.30 1 25 4 4 MLY CE C 60.0864 0.30 1 26 4 4 MLY CG C 24.7735 0.30 1 27 4 4 MLY CH1 C 45.3473 0.30 1 28 4 4 MLY CH2 C 45.3473 0.30 1 29 4 4 MLY HA H 4.3926 0.03 1 30 4 4 MLY HB2 H 1.8850 0.03 2 31 4 4 MLY HB3 H 1.8060 0.03 2 32 4 4 MLY HD2 H 1.6924 0.03 2 33 4 4 MLY HD3 H 1.6924 0.03 2 34 4 4 MLY HE2 H 3.1559 0.03 2 35 4 4 MLY HE3 H 3.1559 0.03 2 36 4 4 MLY HG2 H 1.4784 0.03 2 37 4 4 MLY HG3 H 1.4784 0.03 2 38 4 4 MLY HH11 H 2.8990 0.30 1 39 4 4 MLY HH21 H 2.8990 0.30 1 40 5 5 GLN HA H 4.4398 0.03 1 41 5 5 GLN HB2 H 2.1408 0.03 2 42 5 5 GLN HB3 H 2.0283 0.03 2 43 5 5 GLN HG2 H 2.4136 0.03 2 44 5 5 GLN HG3 H 2.4136 0.03 2 45 5 5 GLN CA C 55.8041 0.30 1 46 5 5 GLN CB C 29.5391 0.30 1 47 5 5 GLN CG C 33.7576 0.30 1 48 6 6 THR HA H 4.3776 0.03 1 49 6 6 THR HB H 4.2242 0.03 1 50 6 6 THR HG2 H 1.2485 0.03 1 51 6 6 THR CA C 61.4718 0.30 1 52 6 6 THR CB C 69.9191 0.30 1 53 6 6 THR CG2 C 21.5803 0.30 1 54 7 7 ALA HA H 4.3684 0.03 1 55 7 7 ALA HB H 1.4246 0.03 1 56 7 7 ALA CA C 52.3530 0.30 1 57 7 7 ALA CB C 19.2442 0.30 1 58 8 8 ARG HA H 4.3440 0.03 1 59 8 8 ARG HB2 H 1.8777 0.03 2 60 8 8 ARG HB3 H 1.8024 0.03 2 61 8 8 ARG HG2 H 1.7776 0.03 2 62 8 8 ARG HG3 H 1.7776 0.03 2 63 8 8 ARG HD2 H 3.2436 0.03 2 64 8 8 ARG HD3 H 3.2436 0.03 2 65 8 8 ARG CA C 55.9536 0.30 1 66 8 8 ARG CB C 31.4027 0.30 1 67 8 8 ARG CG C 26.2847 0.30 1 68 8 8 ARG CD C 43.2727 0.30 1 69 9 9 LYS HA H 4.3509 0.03 1 70 9 9 LYS HB2 H 1.8850 0.03 2 71 9 9 LYS HB3 H 1.8060 0.03 2 72 9 9 LYS HG2 H 1.4784 0.03 2 73 9 9 LYS HG3 H 1.4784 0.03 2 74 9 9 LYS HD2 H 1.7258 0.03 2 75 9 9 LYS HD3 H 1.7258 0.03 2 76 9 9 LYS HE2 H 3.0280 0.03 2 77 9 9 LYS HE3 H 3.0280 0.03 2 78 9 9 LYS CA C 56.3166 0.30 1 79 9 9 LYS CB C 33.2351 0.30 1 80 9 9 LYS CG C 24.7735 0.30 1 81 9 9 LYS CD C 28.9660 0.30 1 82 9 9 LYS CE C 41.9218 0.30 1 83 10 10 SER HA H 4.5595 0.03 1 84 10 10 SER HB2 H 3.9548 0.03 2 85 10 10 SER HB3 H 3.8996 0.03 2 86 10 10 SER CA C 58.2428 0.30 1 87 10 10 SER CB C 63.7451 0.30 1 88 11 11 THR HA H 4.3776 0.03 1 89 11 11 THR HB H 4.2237 0.03 1 90 11 11 THR HG2 H 1.2485 0.03 1 91 11 11 THR CA C 61.4718 0.30 1 92 11 11 THR CB C 69.9192 0.30 1 93 11 11 THR CG2 C 21.5803 0.30 1 stop_ save_