data_11115 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Complex structure of the zf-CW domain and the H3K4me3 peptide ; _BMRB_accession_number 11115 _BMRB_flat_file_name bmr11115.str _Entry_type new _Submission_date 2010-03-24 _Accession_date 2010-03-24 _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 He Fahu . . 2 Muto Yutaka . . 3 Inoue Makoto . . 4 Kigawa Takanori . . 5 Shirouzu Mikako . . 6 Terada Takaho . . 7 Yokoyama Shigeyuki . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 438 "13C chemical shifts" 272 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-10-01 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural insight into the zinc finger CW domain as a histone modification reader' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20826339 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 He Fahu . . 2 Umehara Takashi . . 3 Saito Kohei . . 4 Harada Takushi . . 5 Watanabe Satoru . . 6 Yabuki Takashi . . 7 Kigawa Takanori . . 8 Takahashi Mari . . 9 Kuwasako Kanako . . 10 Tsuda Kengo . . 11 Matsuda Takayoshi . . 12 Aoki Masaaki . . 13 Seki Eiko . . 14 Kobayashi Naohiro . . 15 Guntert Peter . . 16 Yokoyama Shigeyuki . . 17 Muto Yutaka . . stop_ _Journal_abbreviation Structure _Journal_volume 18 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1127 _Page_last 1139 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Complex structure of the zf-CW domain and the H3K4me3 peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'zf-CW domain' $entity_1 'H3K4me3 peptide' $entity_2 'ZINC ION' $ZN 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'zf-CW domain' _Molecular_mass 7648.395 _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; GSSGSSGEISGFGQCLVWVQ CSFPNCGKWRRLCGNIDPSV LPDNWSCDQNTDVQYNRCDI PEETWTGLE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 GLU 9 ILE 10 SER 11 GLY 12 PHE 13 GLY 14 GLN 15 CYS 16 LEU 17 VAL 18 TRP 19 VAL 20 GLN 21 CYS 22 SER 23 PHE 24 PRO 25 ASN 26 CYS 27 GLY 28 LYS 29 TRP 30 ARG 31 ARG 32 LEU 33 CYS 34 GLY 35 ASN 36 ILE 37 ASP 38 PRO 39 SER 40 VAL 41 LEU 42 PRO 43 ASP 44 ASN 45 TRP 46 SER 47 CYS 48 ASP 49 GLN 50 ASN 51 THR 52 ASP 53 VAL 54 GLN 55 TYR 56 ASN 57 ARG 58 CYS 59 ASP 60 ILE 61 PRO 62 GLU 63 GLU 64 THR 65 TRP 66 THR 67 GLY 68 LEU 69 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 BMRB 11358 "zf-CW domain" 100.00 69 100.00 100.00 1.23e-41 BMRB 11359 "zf-CW domain" 100.00 69 100.00 100.00 1.23e-41 BMRB 11360 "zf-CW domain" 100.00 69 100.00 100.00 1.23e-41 BMRB 11361 "zf-CW domain" 100.00 69 100.00 100.00 1.23e-41 BMRB 11362 "zf-CW domain" 100.00 69 100.00 100.00 1.23e-41 PDB 2E61 "Solution Structure Of The Zf-Cw Domain In Zinc Finger Cw-Type Pwwp Domain Protein 1" 100.00 69 100.00 100.00 1.23e-41 PDB 2RR4 "Complex Structure Of The Zf-Cw Domain And The H3k4me3 Peptide" 100.00 69 100.00 100.00 1.23e-41 DBJ BAA91424 "unnamed protein product [Homo sapiens]" 92.75 403 98.44 98.44 4.76e-38 DBJ BAC04028 "unnamed protein product [Homo sapiens]" 94.20 468 96.92 96.92 1.14e-36 DBJ BAG62414 "unnamed protein product [Homo sapiens]" 92.75 524 98.44 98.44 2.96e-38 DBJ BAG63489 "unnamed protein product [Homo sapiens]" 92.75 609 98.44 98.44 2.07e-38 EMBL CAB66669 "hypothetical protein [Homo sapiens]" 92.75 494 98.44 98.44 2.00e-38 GB AAH02725 "ZCWPW1 protein [Homo sapiens]" 92.75 477 98.44 98.44 2.98e-38 GB AIC60275 "ZCWPW1, partial [synthetic construct]" 92.75 477 98.44 98.44 2.98e-38 GB EAW76538 "zinc finger, CW type with PWWP domain 1, isoform CRA_a [Homo sapiens]" 92.75 649 98.44 98.44 2.10e-38 GB EAW76539 "zinc finger, CW type with PWWP domain 1, isoform CRA_b, partial [Homo sapiens]" 91.30 598 100.00 100.00 1.75e-38 GB EAW76540 "zinc finger, CW type with PWWP domain 1, isoform CRA_c [Homo sapiens]" 92.75 524 98.44 98.44 2.96e-38 REF NP_001244937 "zinc finger CW-type PWWP domain protein 1 isoform 2 [Homo sapiens]" 92.75 524 98.44 98.44 2.96e-38 REF NP_060454 "zinc finger CW-type PWWP domain protein 1 isoform 1 [Homo sapiens]" 92.75 648 98.44 98.44 1.98e-38 REF XP_002803268 "PREDICTED: zinc finger CW-type PWWP domain protein 1-like [Macaca mulatta]" 91.30 577 98.41 98.41 2.12e-37 REF XP_003318693 "PREDICTED: zinc finger CW-type PWWP domain protein 1 isoform X4 [Pan troglodytes]" 91.30 648 100.00 100.00 2.00e-38 REF XP_003318694 "PREDICTED: zinc finger CW-type PWWP domain protein 1 isoform X11 [Pan troglodytes]" 92.75 524 98.44 98.44 3.33e-38 SP Q9H0M4 "RecName: Full=Zinc finger CW-type PWWP domain protein 1" 92.75 648 98.44 98.44 1.98e-38 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'H3K4me3 peptide' _Molecular_mass 1192.423 _Mol_thiol_state 'not present' _Details . _Residue_count 10 _Mol_residue_sequence ARTXQTARKS loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 101 ALA 2 102 ARG 3 103 THR 4 104 M3L 5 105 GLN 6 106 THR 7 107 ALA 8 108 ARG 9 109 LYS 10 110 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_M3L _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common N-TRIMETHYLLYSINE _BMRB_code . _PDB_code M3L _Standard_residue_derivative . _Molecular_mass 189.275 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 15:04:00 2009 ; 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 . 1 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CM1 CM1 C . 0 . ? CM2 CM2 C . 0 . ? CM3 CM3 C . 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 . ? HXT HXT H . 0 . ? HM11 HM11 H . 0 . ? HM12 HM12 H . 0 . ? HM13 HM13 H . 0 . ? HM21 HM21 H . 0 . ? HM22 HM22 H . 0 . ? HM23 HM23 H . 0 . ? HM31 HM31 H . 0 . ? HM32 HM32 H . 0 . ? HM33 HM33 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 CM1 ? ? SING NZ CM2 ? ? SING NZ CM3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CM1 HM11 ? ? SING CM1 HM12 ? ? SING CM1 HM13 ? ? SING CM2 HM21 ? ? SING CM2 HM22 ? ? SING CM2 HM23 ? ? SING CM3 HM31 ? ? SING CM3 HM32 ? ? SING CM3 HM33 ? ? stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; 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_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single coordination 'zf-CW domain' 21 CYS SG 'ZINC ION' . . ZN single coordination 'zf-CW domain' 26 CYS SG 'ZINC ION' . . ZN single coordination 'zf-CW domain' 47 CYS SG 'ZINC ION' . . ZN single coordination 'zf-CW domain' 58 CYS SG 'ZINC ION' . . ZN stop_ loop_ _Deleted_atom_mol_system_component_name _Deleted_atom_residue_seq_code _Deleted_atom_residue_label _Deleted_atom_name 'zf-CW domain' 21 CYS HG 'zf-CW domain' 26 CYS HG 'zf-CW domain' 47 CYS HG 'zf-CW domain' 58 CYS HG stop_ 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 ZCWPW1 $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens 'Hitsone H3' 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' 'E. coli' . . . P060116-12 $entity_2 'obtained from a vendor' . . . . . 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 $entity_1 1.1 mM '[U-13C; U-15N]' $entity_2 1.1 mM 'natural abundance' $ZN 50 uM 'natural abundance' D-TRIS-HCL 20 mM . NACL 100 mM . D-DTT 1 mM . NAN3 0.02 % . ZNCL2 50 uM . IDA 1 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 5.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 9.0 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9839 loop_ _Vendor _Address _Electronic_address 'Naohiro Kobayashi' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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 298 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 120 . 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Kujira stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 'zf-CW domain' _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 6 6 SER HA H 4.466 0.030 1 2 6 6 SER HB2 H 3.894 0.030 1 3 6 6 SER HB3 H 3.894 0.030 1 4 6 6 SER C C 175.038 0.300 1 5 6 6 SER CA C 58.773 0.300 1 6 6 6 SER CB C 63.894 0.300 1 7 7 7 GLY H H 8.365 0.030 1 8 7 7 GLY HA2 H 3.952 0.030 1 9 7 7 GLY HA3 H 3.952 0.030 1 10 7 7 GLY C C 174.012 0.300 1 11 7 7 GLY CA C 45.364 0.300 1 12 7 7 GLY N N 110.582 0.300 1 13 8 8 GLU H H 8.203 0.030 1 14 8 8 GLU HA H 4.284 0.030 1 15 8 8 GLU HB2 H 2.011 0.030 2 16 8 8 GLU HB3 H 1.901 0.030 2 17 8 8 GLU HG2 H 2.216 0.030 1 18 8 8 GLU HG3 H 2.216 0.030 1 19 8 8 GLU C C 176.604 0.300 1 20 8 8 GLU CA C 56.541 0.300 1 21 8 8 GLU CB C 30.349 0.300 1 22 8 8 GLU CG C 36.187 0.300 1 23 8 8 GLU N N 120.674 0.300 1 24 9 9 ILE H H 8.213 0.030 1 25 9 9 ILE HA H 4.181 0.030 1 26 9 9 ILE HB H 1.853 0.030 1 27 9 9 ILE HD1 H 0.808 0.030 1 28 9 9 ILE HG12 H 1.430 0.030 2 29 9 9 ILE HG13 H 1.156 0.030 2 30 9 9 ILE HG2 H 0.869 0.030 1 31 9 9 ILE C C 176.321 0.300 1 32 9 9 ILE CA C 61.141 0.300 1 33 9 9 ILE CB C 38.688 0.300 1 34 9 9 ILE CD1 C 12.932 0.300 1 35 9 9 ILE CG1 C 27.210 0.300 1 36 9 9 ILE CG2 C 17.568 0.300 1 37 9 9 ILE N N 121.818 0.300 1 38 10 10 SER H H 8.349 0.030 1 39 10 10 SER HA H 4.414 0.030 1 40 10 10 SER HB2 H 3.820 0.030 1 41 10 10 SER HB3 H 3.820 0.030 1 42 10 10 SER C C 174.933 0.300 1 43 10 10 SER CA C 58.445 0.300 1 44 10 10 SER CB C 63.894 0.300 1 45 10 10 SER N N 119.773 0.300 1 46 11 11 GLY H H 8.315 0.030 1 47 11 11 GLY HA2 H 3.873 0.030 1 48 11 11 GLY HA3 H 3.873 0.030 1 49 11 11 GLY C C 173.954 0.300 1 50 11 11 GLY CA C 45.192 0.300 1 51 11 11 GLY N N 110.779 0.300 1 52 12 12 PHE H H 8.124 0.030 1 53 12 12 PHE HA H 4.583 0.030 1 54 12 12 PHE HB2 H 3.147 0.030 2 55 12 12 PHE HB3 H 2.977 0.030 2 56 12 12 PHE HD1 H 7.204 0.030 1 57 12 12 PHE HD2 H 7.204 0.030 1 58 12 12 PHE HE1 H 7.310 0.030 1 59 12 12 PHE HE2 H 7.310 0.030 1 60 12 12 PHE HZ H 7.270 0.030 1 61 12 12 PHE C C 176.454 0.300 1 62 12 12 PHE CA C 58.033 0.300 1 63 12 12 PHE CB C 39.516 0.300 1 64 12 12 PHE CD1 C 131.720 0.300 1 65 12 12 PHE CD2 C 131.720 0.300 1 66 12 12 PHE CE1 C 131.725 0.300 1 67 12 12 PHE CE2 C 131.725 0.300 1 68 12 12 PHE CZ C 129.822 0.300 1 69 12 12 PHE N N 119.875 0.300 1 70 13 13 GLY H H 8.363 0.030 1 71 13 13 GLY HA2 H 3.849 0.030 2 72 13 13 GLY HA3 H 3.877 0.030 2 73 13 13 GLY C C 173.918 0.300 1 74 13 13 GLY CA C 45.388 0.300 1 75 13 13 GLY N N 110.283 0.300 1 76 14 14 GLN H H 8.182 0.030 1 77 14 14 GLN HA H 4.367 0.030 1 78 14 14 GLN HB2 H 2.115 0.030 2 79 14 14 GLN HB3 H 1.961 0.030 2 80 14 14 GLN HE21 H 7.508 0.030 2 81 14 14 GLN HE22 H 6.843 0.030 2 82 14 14 GLN HG2 H 2.324 0.030 1 83 14 14 GLN HG3 H 2.324 0.030 1 84 14 14 GLN C C 175.626 0.300 1 85 14 14 GLN CA C 55.874 0.300 1 86 14 14 GLN CB C 29.688 0.300 1 87 14 14 GLN CG C 33.953 0.300 1 88 14 14 GLN N N 119.372 0.300 1 89 14 14 GLN NE2 N 112.203 0.300 1 90 15 15 CYS H H 8.320 0.030 1 91 15 15 CYS HA H 4.511 0.030 1 92 15 15 CYS HB2 H 2.862 0.030 1 93 15 15 CYS HB3 H 2.862 0.030 1 94 15 15 CYS CA C 58.478 0.300 1 95 15 15 CYS CB C 28.759 0.300 1 96 15 15 CYS N N 119.555 0.300 1 97 16 16 LEU H H 8.484 0.030 1 98 16 16 LEU HA H 4.485 0.030 1 99 16 16 LEU HB2 H 1.589 0.030 2 100 16 16 LEU HB3 H 1.183 0.030 2 101 16 16 LEU HD1 H 0.747 0.030 1 102 16 16 LEU HD2 H 0.692 0.030 1 103 16 16 LEU HG H 1.394 0.030 1 104 16 16 LEU CA C 54.499 0.300 1 105 16 16 LEU CB C 43.352 0.300 1 106 16 16 LEU CD1 C 25.285 0.300 2 107 16 16 LEU CD2 C 23.987 0.300 2 108 16 16 LEU CG C 26.903 0.300 1 109 16 16 LEU N N 124.453 0.300 1 110 17 17 VAL H H 8.395 0.030 1 111 17 17 VAL HA H 4.745 0.030 1 112 17 17 VAL HB H 1.864 0.030 1 113 17 17 VAL HG1 H 0.816 0.030 1 114 17 17 VAL HG2 H 0.873 0.030 1 115 17 17 VAL CA C 61.646 0.300 1 116 17 17 VAL CB C 33.822 0.300 1 117 17 17 VAL CG1 C 21.780 0.300 2 118 17 17 VAL CG2 C 21.717 0.300 2 119 17 17 VAL N N 122.788 0.300 1 120 18 18 TRP H H 8.728 0.030 1 121 18 18 TRP HA H 5.306 0.030 1 122 18 18 TRP HB2 H 3.135 0.030 2 123 18 18 TRP HB3 H 2.718 0.030 2 124 18 18 TRP HD1 H 6.830 0.030 1 125 18 18 TRP HE1 H 9.425 0.030 1 126 18 18 TRP HE3 H 7.143 0.030 1 127 18 18 TRP HH2 H 6.839 0.030 1 128 18 18 TRP HZ2 H 6.988 0.030 1 129 18 18 TRP HZ3 H 6.852 0.030 1 130 18 18 TRP C C 175.333 0.300 1 131 18 18 TRP CA C 55.113 0.300 1 132 18 18 TRP CB C 32.452 0.300 1 133 18 18 TRP CD1 C 126.617 0.300 1 134 18 18 TRP CE3 C 120.124 0.300 1 135 18 18 TRP CH2 C 124.545 0.300 1 136 18 18 TRP CZ2 C 113.957 0.300 1 137 18 18 TRP CZ3 C 122.019 0.300 1 138 18 18 TRP N N 124.973 0.300 1 139 18 18 TRP NE1 N 129.992 0.300 1 140 19 19 VAL H H 9.351 0.030 1 141 19 19 VAL HA H 4.889 0.030 1 142 19 19 VAL HB H 1.118 0.030 1 143 19 19 VAL HG1 H 0.134 0.030 1 144 19 19 VAL HG2 H -0.279 0.030 1 145 19 19 VAL C C 171.836 0.300 1 146 19 19 VAL CA C 59.771 0.300 1 147 19 19 VAL CB C 35.097 0.300 1 148 19 19 VAL CG1 C 20.479 0.300 2 149 19 19 VAL CG2 C 18.347 0.300 2 150 19 19 VAL N N 120.430 0.300 1 151 20 20 GLN H H 7.857 0.030 1 152 20 20 GLN HA H 4.190 0.030 1 153 20 20 GLN HB2 H 1.119 0.030 2 154 20 20 GLN HB3 H -0.883 0.030 2 155 20 20 GLN HE21 H 7.185 0.030 2 156 20 20 GLN HE22 H 6.563 0.030 2 157 20 20 GLN HG2 H 1.619 0.030 2 158 20 20 GLN HG3 H 0.616 0.030 2 159 20 20 GLN C C 175.521 0.300 1 160 20 20 GLN CA C 53.539 0.300 1 161 20 20 GLN CB C 28.705 0.300 1 162 20 20 GLN CG C 32.792 0.300 1 163 20 20 GLN N N 127.517 0.300 1 164 20 20 GLN NE2 N 110.869 0.300 1 165 21 21 CYS H H 8.965 0.030 1 166 21 21 CYS HA H 4.300 0.030 1 167 21 21 CYS HB2 H 3.623 0.030 2 168 21 21 CYS HB3 H 3.015 0.030 2 169 21 21 CYS C C 177.190 0.300 1 170 21 21 CYS CA C 62.046 0.300 1 171 21 21 CYS CB C 32.449 0.300 1 172 21 21 CYS N N 129.879 0.300 1 173 22 22 SER H H 8.808 0.030 1 174 22 22 SER HA H 4.203 0.030 1 175 22 22 SER HB2 H 4.049 0.030 2 176 22 22 SER HB3 H 3.925 0.030 2 177 22 22 SER C C 175.653 0.300 1 178 22 22 SER CA C 60.277 0.300 1 179 22 22 SER CB C 64.825 0.300 1 180 22 22 SER N N 122.787 0.300 1 181 23 23 PHE H H 8.953 0.030 1 182 23 23 PHE HA H 4.933 0.030 1 183 23 23 PHE HB2 H 3.422 0.030 2 184 23 23 PHE HB3 H 3.330 0.030 2 185 23 23 PHE HD1 H 7.351 0.030 1 186 23 23 PHE HD2 H 7.351 0.030 1 187 23 23 PHE HE1 H 7.293 0.030 1 188 23 23 PHE HE2 H 7.293 0.030 1 189 23 23 PHE HZ H 7.287 0.030 1 190 23 23 PHE C C 177.419 0.300 1 191 23 23 PHE CA C 56.362 0.300 1 192 23 23 PHE CB C 36.596 0.300 1 193 23 23 PHE CD1 C 131.418 0.300 1 194 23 23 PHE CD2 C 131.418 0.300 1 195 23 23 PHE CE1 C 131.042 0.300 1 196 23 23 PHE CE2 C 131.042 0.300 1 197 23 23 PHE CZ C 129.869 0.300 1 198 23 23 PHE N N 127.430 0.300 1 199 24 24 PRO HA H 4.289 0.030 1 200 24 24 PRO HB2 H 2.350 0.030 2 201 24 24 PRO HB3 H 1.950 0.030 2 202 24 24 PRO HD2 H 3.835 0.030 2 203 24 24 PRO HD3 H 4.162 0.030 2 204 24 24 PRO HG2 H 2.096 0.030 2 205 24 24 PRO HG3 H 2.058 0.030 2 206 24 24 PRO C C 177.435 0.300 1 207 24 24 PRO CA C 64.780 0.300 1 208 24 24 PRO CB C 31.845 0.300 1 209 24 24 PRO CD C 51.302 0.300 1 210 24 24 PRO CG C 27.512 0.300 1 211 25 25 ASN H H 8.302 0.030 1 212 25 25 ASN HA H 4.667 0.030 1 213 25 25 ASN HB2 H 2.892 0.030 2 214 25 25 ASN HB3 H 2.819 0.030 2 215 25 25 ASN HD21 H 7.540 0.030 2 216 25 25 ASN HD22 H 6.850 0.030 2 217 25 25 ASN C C 173.836 0.300 1 218 25 25 ASN CA C 53.113 0.300 1 219 25 25 ASN CB C 37.468 0.300 1 220 25 25 ASN N N 112.955 0.300 1 221 25 25 ASN ND2 N 112.733 0.300 1 222 26 26 CYS H H 7.984 0.030 1 223 26 26 CYS HA H 4.707 0.030 1 224 26 26 CYS HB2 H 2.778 0.030 2 225 26 26 CYS HB3 H 3.268 0.030 2 226 26 26 CYS C C 176.234 0.300 1 227 26 26 CYS CA C 60.169 0.300 1 228 26 26 CYS CB C 32.108 0.300 1 229 26 26 CYS N N 123.474 0.300 1 230 27 27 GLY H H 7.275 0.030 1 231 27 27 GLY HA2 H 4.166 0.030 2 232 27 27 GLY HA3 H 3.913 0.030 2 233 27 27 GLY C C 174.507 0.300 1 234 27 27 GLY CA C 46.603 0.300 1 235 27 27 GLY N N 104.179 0.300 1 236 28 28 LYS H H 8.799 0.030 1 237 28 28 LYS HA H 4.334 0.030 1 238 28 28 LYS HB2 H 1.594 0.030 2 239 28 28 LYS HB3 H 1.562 0.030 2 240 28 28 LYS HD2 H 1.795 0.030 1 241 28 28 LYS HD3 H 1.795 0.030 1 242 28 28 LYS HE2 H 3.264 0.030 2 243 28 28 LYS HE3 H 3.033 0.030 2 244 28 28 LYS HG2 H 2.085 0.030 2 245 28 28 LYS HG3 H 1.385 0.030 2 246 28 28 LYS C C 175.980 0.300 1 247 28 28 LYS CA C 58.204 0.300 1 248 28 28 LYS CB C 34.412 0.300 1 249 28 28 LYS CD C 30.526 0.300 1 250 28 28 LYS CE C 43.007 0.300 1 251 28 28 LYS CG C 27.301 0.300 1 252 28 28 LYS N N 123.383 0.300 1 253 29 29 TRP H H 9.598 0.030 1 254 29 29 TRP HA H 4.944 0.030 1 255 29 29 TRP HB2 H 3.028 0.030 2 256 29 29 TRP HB3 H 2.891 0.030 2 257 29 29 TRP HD1 H 7.530 0.030 1 258 29 29 TRP HE1 H 10.122 0.030 1 259 29 29 TRP HE3 H 7.096 0.030 1 260 29 29 TRP HZ2 H 7.233 0.030 1 261 29 29 TRP HZ3 H 6.759 0.030 1 262 29 29 TRP C C 176.891 0.300 1 263 29 29 TRP CA C 56.831 0.300 1 264 29 29 TRP CB C 30.054 0.300 1 265 29 29 TRP CD1 C 128.620 0.300 1 266 29 29 TRP CE3 C 119.183 0.300 1 267 29 29 TRP CZ2 C 115.048 0.300 1 268 29 29 TRP CZ3 C 122.448 0.300 1 269 29 29 TRP N N 121.838 0.300 1 270 29 29 TRP NE1 N 129.941 0.300 1 271 30 30 ARG H H 9.902 0.030 1 272 30 30 ARG HA H 4.627 0.030 1 273 30 30 ARG HB2 H 2.093 0.030 2 274 30 30 ARG HB3 H 1.822 0.030 2 275 30 30 ARG HD2 H 3.676 0.030 2 276 30 30 ARG HD3 H 3.156 0.030 2 277 30 30 ARG HE H 8.614 0.030 1 278 30 30 ARG HG2 H 2.247 0.030 2 279 30 30 ARG HG3 H 2.156 0.030 2 280 30 30 ARG C C 173.678 0.300 1 281 30 30 ARG CA C 52.747 0.300 1 282 30 30 ARG CB C 32.746 0.300 1 283 30 30 ARG CD C 44.552 0.300 1 284 30 30 ARG CG C 26.095 0.300 1 285 30 30 ARG N N 122.121 0.300 1 286 30 30 ARG NE N 86.549 0.300 1 287 31 31 ARG H H 8.369 0.030 1 288 31 31 ARG HA H 3.453 0.030 1 289 31 31 ARG HB2 H 1.062 0.030 2 290 31 31 ARG HB3 H 0.264 0.030 2 291 31 31 ARG HD2 H 2.768 0.030 2 292 31 31 ARG HD3 H 2.560 0.030 2 293 31 31 ARG HE H 7.602 0.030 1 294 31 31 ARG HG2 H 0.646 0.030 2 295 31 31 ARG HG3 H 0.373 0.030 2 296 31 31 ARG C C 176.081 0.300 1 297 31 31 ARG CA C 56.023 0.300 1 298 31 31 ARG CB C 30.422 0.300 1 299 31 31 ARG CD C 43.432 0.300 1 300 31 31 ARG CG C 26.186 0.300 1 301 31 31 ARG N N 125.688 0.300 1 302 31 31 ARG NE N 84.002 0.300 1 303 32 32 LEU H H 8.587 0.030 1 304 32 32 LEU HA H 4.520 0.030 1 305 32 32 LEU HB2 H 1.400 0.030 2 306 32 32 LEU HB3 H 1.347 0.030 2 307 32 32 LEU HD1 H 0.564 0.030 1 308 32 32 LEU HD2 H 0.610 0.030 1 309 32 32 LEU HG H 1.388 0.030 1 310 32 32 LEU C C 176.287 0.300 1 311 32 32 LEU CA C 53.782 0.300 1 312 32 32 LEU CB C 42.701 0.300 1 313 32 32 LEU CD1 C 25.198 0.300 2 314 32 32 LEU CD2 C 23.498 0.300 2 315 32 32 LEU CG C 26.951 0.300 1 316 32 32 LEU N N 127.427 0.300 1 317 33 33 CYS H H 8.401 0.030 1 318 33 33 CYS HA H 4.505 0.030 1 319 33 33 CYS HB2 H 2.865 0.030 1 320 33 33 CYS HB3 H 2.865 0.030 1 321 33 33 CYS C C 174.715 0.300 1 322 33 33 CYS CA C 58.306 0.300 1 323 33 33 CYS CB C 28.754 0.300 1 324 33 33 CYS N N 121.761 0.300 1 325 34 34 GLY H H 8.424 0.030 1 326 34 34 GLY HA2 H 3.998 0.030 2 327 34 34 GLY HA3 H 3.859 0.030 2 328 34 34 GLY C C 173.405 0.300 1 329 34 34 GLY CA C 45.385 0.300 1 330 34 34 GLY N N 109.903 0.300 1 331 35 35 ASN H H 8.342 0.030 1 332 35 35 ASN HA H 4.663 0.030 1 333 35 35 ASN HB2 H 2.779 0.030 1 334 35 35 ASN HB3 H 2.779 0.030 1 335 35 35 ASN HD21 H 7.538 0.030 2 336 35 35 ASN HD22 H 6.796 0.030 2 337 35 35 ASN C C 174.639 0.300 1 338 35 35 ASN CA C 53.048 0.300 1 339 35 35 ASN CB C 37.694 0.300 1 340 35 35 ASN N N 118.289 0.300 1 341 35 35 ASN ND2 N 112.136 0.300 1 342 36 36 ILE H H 7.471 0.030 1 343 36 36 ILE HA H 4.097 0.030 1 344 36 36 ILE HB H 1.746 0.030 1 345 36 36 ILE HD1 H 0.776 0.030 1 346 36 36 ILE HG12 H 1.307 0.030 2 347 36 36 ILE HG13 H 1.102 0.030 2 348 36 36 ILE HG2 H 0.711 0.030 1 349 36 36 ILE C C 174.502 0.300 1 350 36 36 ILE CA C 59.759 0.300 1 351 36 36 ILE CB C 39.373 0.300 1 352 36 36 ILE CD1 C 12.745 0.300 1 353 36 36 ILE CG1 C 27.284 0.300 1 354 36 36 ILE CG2 C 17.525 0.300 1 355 36 36 ILE N N 120.826 0.300 1 356 37 37 ASP H H 8.238 0.030 1 357 37 37 ASP HA H 4.844 0.030 1 358 37 37 ASP HB2 H 2.839 0.030 2 359 37 37 ASP HB3 H 2.570 0.030 2 360 37 37 ASP CA C 50.542 0.300 1 361 37 37 ASP CB C 41.909 0.300 1 362 37 37 ASP N N 126.332 0.300 1 363 38 38 PRO HA H 4.032 0.030 1 364 38 38 PRO HB2 H 2.063 0.030 2 365 38 38 PRO HB3 H 1.992 0.030 2 366 38 38 PRO HD2 H 3.986 0.030 2 367 38 38 PRO HD3 H 3.883 0.030 2 368 38 38 PRO HG2 H 2.050 0.030 2 369 38 38 PRO HG3 H 1.838 0.030 2 370 38 38 PRO C C 177.652 0.300 1 371 38 38 PRO CA C 64.084 0.300 1 372 38 38 PRO CB C 31.985 0.300 1 373 38 38 PRO CD C 50.775 0.300 1 374 38 38 PRO CG C 27.360 0.300 1 375 39 39 SER H H 8.485 0.030 1 376 39 39 SER HA H 4.248 0.030 1 377 39 39 SER HB2 H 3.938 0.030 2 378 39 39 SER HB3 H 3.901 0.030 2 379 39 39 SER C C 177.666 0.300 1 380 39 39 SER CA C 60.889 0.300 1 381 39 39 SER CB C 63.322 0.300 1 382 39 39 SER N N 113.797 0.300 1 383 40 40 VAL H H 7.466 0.030 1 384 40 40 VAL HA H 4.418 0.030 1 385 40 40 VAL HB H 2.380 0.030 1 386 40 40 VAL HG1 H 0.902 0.030 1 387 40 40 VAL HG2 H 0.975 0.030 1 388 40 40 VAL C C 176.227 0.300 1 389 40 40 VAL CA C 61.031 0.300 1 390 40 40 VAL CB C 31.572 0.300 1 391 40 40 VAL CG1 C 21.120 0.300 2 392 40 40 VAL CG2 C 19.164 0.300 2 393 40 40 VAL N N 114.868 0.300 1 394 41 41 LEU H H 7.246 0.030 1 395 41 41 LEU HA H 4.509 0.030 1 396 41 41 LEU HB2 H 1.688 0.030 2 397 41 41 LEU HB3 H 1.259 0.030 2 398 41 41 LEU HD1 H 0.766 0.030 1 399 41 41 LEU HD2 H 0.568 0.030 1 400 41 41 LEU HG H 1.635 0.030 1 401 41 41 LEU C C 174.966 0.300 1 402 41 41 LEU CA C 53.094 0.300 1 403 41 41 LEU CB C 41.358 0.300 1 404 41 41 LEU CD1 C 22.777 0.300 2 405 41 41 LEU CD2 C 25.769 0.300 2 406 41 41 LEU CG C 26.867 0.300 1 407 41 41 LEU N N 123.820 0.300 1 408 42 42 PRO HA H 4.567 0.030 1 409 42 42 PRO HB2 H 2.413 0.030 2 410 42 42 PRO HB3 H 2.148 0.030 2 411 42 42 PRO HD2 H 4.032 0.030 2 412 42 42 PRO HD3 H 3.764 0.030 2 413 42 42 PRO HG2 H 2.267 0.030 2 414 42 42 PRO HG3 H 2.102 0.030 2 415 42 42 PRO C C 176.962 0.300 1 416 42 42 PRO CA C 62.463 0.300 1 417 42 42 PRO CB C 32.563 0.300 1 418 42 42 PRO CD C 50.717 0.300 1 419 42 42 PRO CG C 27.530 0.300 1 420 43 43 ASP H H 8.719 0.030 1 421 43 43 ASP HA H 4.360 0.030 1 422 43 43 ASP HB2 H 2.655 0.030 1 423 43 43 ASP HB3 H 2.655 0.030 1 424 43 43 ASP C C 176.219 0.300 1 425 43 43 ASP CA C 56.367 0.300 1 426 43 43 ASP CB C 40.740 0.300 1 427 43 43 ASP N N 120.533 0.300 1 428 44 44 ASN H H 8.158 0.030 1 429 44 44 ASN HA H 4.788 0.030 1 430 44 44 ASN HB2 H 2.881 0.030 2 431 44 44 ASN HB3 H 2.666 0.030 2 432 44 44 ASN HD21 H 7.529 0.030 2 433 44 44 ASN HD22 H 6.760 0.030 2 434 44 44 ASN C C 174.639 0.300 1 435 44 44 ASN CA C 52.285 0.300 1 436 44 44 ASN CB C 37.209 0.300 1 437 44 44 ASN N N 116.106 0.300 1 438 44 44 ASN ND2 N 111.774 0.300 1 439 45 45 TRP H H 7.547 0.030 1 440 45 45 TRP HA H 3.818 0.030 1 441 45 45 TRP HB2 H 3.116 0.030 2 442 45 45 TRP HB3 H 3.059 0.030 2 443 45 45 TRP HD1 H 7.085 0.030 1 444 45 45 TRP HE1 H 10.253 0.030 1 445 45 45 TRP HE3 H 7.041 0.030 1 446 45 45 TRP HH2 H 6.780 0.030 1 447 45 45 TRP HZ2 H 6.841 0.030 1 448 45 45 TRP HZ3 H 6.618 0.030 1 449 45 45 TRP C C 174.906 0.300 1 450 45 45 TRP CA C 61.794 0.300 1 451 45 45 TRP CB C 29.552 0.300 1 452 45 45 TRP CD1 C 126.037 0.300 1 453 45 45 TRP CE3 C 121.104 0.300 1 454 45 45 TRP CH2 C 122.998 0.300 1 455 45 45 TRP CZ2 C 113.208 0.300 1 456 45 45 TRP CZ3 C 120.673 0.300 1 457 45 45 TRP N N 120.252 0.300 1 458 45 45 TRP NE1 N 129.034 0.300 1 459 46 46 SER H H 5.997 0.030 1 460 46 46 SER HA H 5.453 0.030 1 461 46 46 SER HB2 H 3.544 0.030 2 462 46 46 SER HB3 H 2.998 0.030 2 463 46 46 SER C C 173.777 0.300 1 464 46 46 SER CA C 56.319 0.300 1 465 46 46 SER CB C 66.785 0.300 1 466 46 46 SER N N 121.537 0.300 1 467 47 47 CYS H H 8.573 0.030 1 468 47 47 CYS HA H 3.386 0.030 1 469 47 47 CYS HB2 H 2.986 0.030 2 470 47 47 CYS HB3 H 2.670 0.030 2 471 47 47 CYS C C 176.225 0.300 1 472 47 47 CYS CA C 66.403 0.300 1 473 47 47 CYS CB C 30.397 0.300 1 474 47 47 CYS N N 119.597 0.300 1 475 48 48 ASP H H 8.035 0.030 1 476 48 48 ASP HA H 4.571 0.030 1 477 48 48 ASP HB2 H 2.646 0.030 2 478 48 48 ASP HB3 H 2.571 0.030 2 479 48 48 ASP C C 177.073 0.300 1 480 48 48 ASP CA C 54.650 0.300 1 481 48 48 ASP CB C 39.665 0.300 1 482 48 48 ASP N N 111.422 0.300 1 483 49 49 GLN H H 7.809 0.030 1 484 49 49 GLN HA H 4.109 0.030 1 485 49 49 GLN HB2 H 2.093 0.030 2 486 49 49 GLN HB3 H 0.978 0.030 2 487 49 49 GLN HE21 H 7.319 0.030 2 488 49 49 GLN HE22 H 6.325 0.030 2 489 49 49 GLN HG2 H 1.969 0.030 1 490 49 49 GLN HG3 H 1.969 0.030 1 491 49 49 GLN C C 177.084 0.300 1 492 49 49 GLN CA C 55.226 0.300 1 493 49 49 GLN CB C 28.895 0.300 1 494 49 49 GLN CG C 34.457 0.300 1 495 49 49 GLN N N 117.408 0.300 1 496 49 49 GLN NE2 N 112.714 0.300 1 497 50 50 ASN H H 8.016 0.030 1 498 50 50 ASN HA H 4.764 0.030 1 499 50 50 ASN HB2 H 2.958 0.030 2 500 50 50 ASN HB3 H 3.419 0.030 2 501 50 50 ASN HD21 H 8.295 0.030 2 502 50 50 ASN HD22 H 7.670 0.030 2 503 50 50 ASN C C 176.183 0.300 1 504 50 50 ASN CA C 53.700 0.300 1 505 50 50 ASN CB C 38.791 0.300 1 506 50 50 ASN N N 121.575 0.300 1 507 50 50 ASN ND2 N 111.557 0.300 1 508 51 51 THR H H 8.391 0.030 1 509 51 51 THR HA H 4.172 0.030 1 510 51 51 THR HB H 4.447 0.030 1 511 51 51 THR HG2 H 1.376 0.030 1 512 51 51 THR C C 175.055 0.300 1 513 51 51 THR CA C 62.902 0.300 1 514 51 51 THR CB C 68.682 0.300 1 515 51 51 THR CG2 C 22.328 0.300 1 516 51 51 THR N N 117.169 0.300 1 517 52 52 ASP H H 7.377 0.030 1 518 52 52 ASP HA H 4.655 0.030 1 519 52 52 ASP HB2 H 2.735 0.030 2 520 52 52 ASP HB3 H 3.075 0.030 2 521 52 52 ASP C C 176.953 0.300 1 522 52 52 ASP CA C 52.834 0.300 1 523 52 52 ASP CB C 40.913 0.300 1 524 52 52 ASP N N 121.806 0.300 1 525 53 53 VAL H H 7.920 0.030 1 526 53 53 VAL HA H 3.876 0.030 1 527 53 53 VAL HB H 2.313 0.030 1 528 53 53 VAL HG1 H 1.017 0.030 1 529 53 53 VAL HG2 H 0.947 0.030 1 530 53 53 VAL C C 175.893 0.300 1 531 53 53 VAL CA C 63.098 0.300 1 532 53 53 VAL CB C 30.938 0.300 1 533 53 53 VAL CG1 C 21.128 0.300 2 534 53 53 VAL CG2 C 18.911 0.300 2 535 53 53 VAL N N 121.464 0.300 1 536 54 54 GLN H H 8.085 0.030 1 537 54 54 GLN HA H 3.953 0.030 1 538 54 54 GLN HB2 H 1.593 0.030 2 539 54 54 GLN HB3 H 1.955 0.030 2 540 54 54 GLN HE21 H 7.647 0.030 2 541 54 54 GLN HE22 H 6.799 0.030 2 542 54 54 GLN HG2 H 2.269 0.030 2 543 54 54 GLN HG3 H 1.992 0.030 2 544 54 54 GLN C C 175.957 0.300 1 545 54 54 GLN CA C 56.847 0.300 1 546 54 54 GLN CB C 29.885 0.300 1 547 54 54 GLN CG C 34.834 0.300 1 548 54 54 GLN N N 116.907 0.300 1 549 54 54 GLN NE2 N 111.933 0.300 1 550 55 55 TYR H H 7.329 0.030 1 551 55 55 TYR HA H 4.805 0.030 1 552 55 55 TYR HB2 H 3.439 0.030 2 553 55 55 TYR HB3 H 2.393 0.030 2 554 55 55 TYR HD1 H 7.205 0.030 1 555 55 55 TYR HD2 H 7.205 0.030 1 556 55 55 TYR HE1 H 6.838 0.030 1 557 55 55 TYR HE2 H 6.838 0.030 1 558 55 55 TYR C C 175.703 0.300 1 559 55 55 TYR CA C 56.720 0.300 1 560 55 55 TYR CB C 40.323 0.300 1 561 55 55 TYR CD1 C 134.019 0.300 1 562 55 55 TYR CD2 C 134.019 0.300 1 563 55 55 TYR CE1 C 118.005 0.300 1 564 55 55 TYR CE2 C 118.005 0.300 1 565 55 55 TYR N N 113.957 0.300 1 566 56 56 ASN H H 7.132 0.030 1 567 56 56 ASN HA H 5.317 0.030 1 568 56 56 ASN HB2 H 2.643 0.030 2 569 56 56 ASN HB3 H 3.159 0.030 2 570 56 56 ASN HD21 H 7.594 0.030 2 571 56 56 ASN HD22 H 6.519 0.030 2 572 56 56 ASN C C 174.239 0.300 1 573 56 56 ASN CA C 52.381 0.300 1 574 56 56 ASN CB C 38.060 0.300 1 575 56 56 ASN N N 118.696 0.300 1 576 56 56 ASN ND2 N 107.124 0.300 1 577 57 57 ARG H H 6.853 0.030 1 578 57 57 ARG HA H 4.664 0.030 1 579 57 57 ARG HB2 H 1.627 0.030 2 580 57 57 ARG HB3 H 1.955 0.030 2 581 57 57 ARG HD2 H 3.280 0.030 2 582 57 57 ARG HD3 H 3.184 0.030 2 583 57 57 ARG HE H 8.369 0.030 1 584 57 57 ARG HG2 H 1.578 0.030 1 585 57 57 ARG HG3 H 1.578 0.030 1 586 57 57 ARG C C 177.299 0.300 1 587 57 57 ARG CA C 54.559 0.300 1 588 57 57 ARG CB C 36.527 0.300 1 589 57 57 ARG CD C 43.548 0.300 1 590 57 57 ARG CG C 27.340 0.300 1 591 57 57 ARG N N 112.729 0.300 1 592 57 57 ARG NE N 85.117 0.300 1 593 58 58 CYS H H 8.507 0.030 1 594 58 58 CYS HA H 4.934 0.030 1 595 58 58 CYS HB2 H 2.533 0.030 2 596 58 58 CYS HB3 H 3.334 0.030 2 597 58 58 CYS C C 175.355 0.300 1 598 58 58 CYS CA C 62.617 0.300 1 599 58 58 CYS CB C 30.463 0.300 1 600 58 58 CYS N N 122.677 0.300 1 601 59 59 ASP H H 7.740 0.030 1 602 59 59 ASP HA H 4.451 0.030 1 603 59 59 ASP HB2 H 2.528 0.030 2 604 59 59 ASP HB3 H 2.787 0.030 2 605 59 59 ASP C C 176.828 0.300 1 606 59 59 ASP CA C 53.815 0.300 1 607 59 59 ASP CB C 40.015 0.300 1 608 59 59 ASP N N 110.872 0.300 1 609 60 60 ILE H H 7.304 0.030 1 610 60 60 ILE HA H 4.348 0.030 1 611 60 60 ILE HB H 1.919 0.030 1 612 60 60 ILE HD1 H 0.869 0.030 1 613 60 60 ILE HG12 H 1.650 0.030 2 614 60 60 ILE HG13 H 1.097 0.030 2 615 60 60 ILE HG2 H 1.357 0.030 1 616 60 60 ILE C C 175.305 0.300 1 617 60 60 ILE CA C 59.690 0.300 1 618 60 60 ILE CB C 39.452 0.300 1 619 60 60 ILE CD1 C 13.872 0.300 1 620 60 60 ILE CG1 C 28.770 0.300 1 621 60 60 ILE CG2 C 17.112 0.300 1 622 60 60 ILE N N 124.148 0.300 1 623 61 61 PRO HA H 4.315 0.030 1 624 61 61 PRO HB2 H 1.987 0.030 2 625 61 61 PRO HB3 H 2.453 0.030 2 626 61 61 PRO HD2 H 4.193 0.030 2 627 61 61 PRO HD3 H 3.749 0.030 2 628 61 61 PRO HG2 H 2.174 0.030 2 629 61 61 PRO HG3 H 2.049 0.030 2 630 61 61 PRO C C 176.531 0.300 1 631 61 61 PRO CA C 63.551 0.300 1 632 61 61 PRO CB C 32.614 0.300 1 633 61 61 PRO CD C 51.715 0.300 1 634 61 61 PRO CG C 27.623 0.300 1 635 62 62 GLU H H 8.787 0.030 1 636 62 62 GLU HA H 4.159 0.030 1 637 62 62 GLU HB2 H 2.240 0.030 2 638 62 62 GLU HB3 H 2.075 0.030 2 639 62 62 GLU HG2 H 2.854 0.030 2 640 62 62 GLU HG3 H 2.801 0.030 2 641 62 62 GLU C C 177.030 0.300 1 642 62 62 GLU CA C 57.236 0.300 1 643 62 62 GLU CB C 32.081 0.300 1 644 62 62 GLU CG C 38.020 0.300 1 645 62 62 GLU N N 122.148 0.300 1 646 63 63 GLU H H 9.144 0.030 1 647 63 63 GLU HA H 4.246 0.030 1 648 63 63 GLU HB2 H 1.710 0.030 2 649 63 63 GLU HB3 H 1.948 0.030 2 650 63 63 GLU HG2 H 2.302 0.030 1 651 63 63 GLU HG3 H 2.302 0.030 1 652 63 63 GLU C C 175.589 0.300 1 653 63 63 GLU CA C 57.000 0.300 1 654 63 63 GLU CB C 30.953 0.300 1 655 63 63 GLU CG C 36.452 0.300 1 656 63 63 GLU N N 127.637 0.300 1 657 64 64 THR H H 8.309 0.030 1 658 64 64 THR HA H 4.195 0.030 1 659 64 64 THR HB H 4.120 0.030 1 660 64 64 THR HG2 H 1.195 0.030 1 661 64 64 THR C C 174.108 0.300 1 662 64 64 THR CA C 62.471 0.300 1 663 64 64 THR CB C 69.596 0.300 1 664 64 64 THR CG2 C 21.660 0.300 1 665 64 64 THR N N 117.905 0.300 1 666 65 65 TRP H H 8.272 0.030 1 667 65 65 TRP HA H 4.781 0.030 1 668 65 65 TRP HB2 H 3.044 0.030 1 669 65 65 TRP HB3 H 3.044 0.030 1 670 65 65 TRP HD1 H 7.081 0.030 1 671 65 65 TRP HE1 H 10.083 0.030 1 672 65 65 TRP HE3 H 7.323 0.030 1 673 65 65 TRP HH2 H 7.022 0.030 1 674 65 65 TRP HZ2 H 7.325 0.030 1 675 65 65 TRP HZ3 H 6.849 0.030 1 676 65 65 TRP C C 176.218 0.300 1 677 65 65 TRP CA C 56.707 0.300 1 678 65 65 TRP CB C 29.872 0.300 1 679 65 65 TRP CD1 C 127.509 0.300 1 680 65 65 TRP CE3 C 120.991 0.300 1 681 65 65 TRP CH2 C 124.548 0.300 1 682 65 65 TRP CZ2 C 114.455 0.300 1 683 65 65 TRP CZ3 C 121.993 0.300 1 684 65 65 TRP N N 125.238 0.300 1 685 65 65 TRP NE1 N 129.720 0.300 1 686 66 66 THR H H 7.992 0.030 1 687 66 66 THR HA H 4.143 0.030 1 688 66 66 THR HB H 4.053 0.030 1 689 66 66 THR HG2 H 1.035 0.030 1 690 66 66 THR C C 174.612 0.300 1 691 66 66 THR CA C 61.881 0.300 1 692 66 66 THR CB C 69.843 0.300 1 693 66 66 THR CG2 C 21.286 0.300 1 694 66 66 THR N N 116.292 0.300 1 695 67 67 GLY H H 7.197 0.030 1 696 67 67 GLY HA2 H 3.800 0.030 2 697 67 67 GLY HA3 H 3.613 0.030 2 698 67 67 GLY C C 173.600 0.300 1 699 67 67 GLY CA C 45.279 0.300 1 700 67 67 GLY N N 109.668 0.300 1 701 68 68 LEU H H 7.893 0.030 1 702 68 68 LEU HA H 4.320 0.030 1 703 68 68 LEU HB2 H 1.518 0.030 1 704 68 68 LEU HB3 H 1.518 0.030 1 705 68 68 LEU HD1 H 0.816 0.030 1 706 68 68 LEU HD2 H 0.763 0.030 1 707 68 68 LEU HG H 1.478 0.030 1 708 68 68 LEU C C 176.454 0.300 1 709 68 68 LEU CA C 54.997 0.300 1 710 68 68 LEU CB C 42.441 0.300 1 711 68 68 LEU CD1 C 25.065 0.300 2 712 68 68 LEU CD2 C 23.274 0.300 2 713 68 68 LEU CG C 26.897 0.300 1 714 68 68 LEU N N 121.223 0.300 1 715 69 69 GLU H H 7.931 0.030 1 716 69 69 GLU HA H 4.067 0.030 1 717 69 69 GLU HB2 H 2.009 0.030 2 718 69 69 GLU HB3 H 1.872 0.030 2 719 69 69 GLU HG2 H 2.177 0.030 1 720 69 69 GLU HG3 H 2.177 0.030 1 721 69 69 GLU C C 181.112 0.300 1 722 69 69 GLU CA C 58.196 0.300 1 723 69 69 GLU CB C 31.129 0.300 1 724 69 69 GLU CG C 36.710 0.300 1 725 69 69 GLU N N 126.013 0.300 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Kujira stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 'H3K4me3 peptide' _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 1 101 1 ALA HA H 4.230 0.030 1 2 101 1 ALA HB H 1.436 0.030 1 3 102 2 ARG H H 9.097 0.030 1 4 102 2 ARG HA H 4.503 0.030 1 5 102 2 ARG HB2 H 1.777 0.030 2 6 102 2 ARG HB3 H 1.718 0.030 2 7 102 2 ARG HD2 H 3.221 0.030 2 8 102 2 ARG HD3 H 3.235 0.030 2 9 102 2 ARG HG2 H 1.648 0.030 2 10 102 2 ARG HG3 H 1.653 0.030 2 11 103 3 THR H H 8.147 0.030 1 12 103 3 THR HA H 5.810 0.030 1 13 103 3 THR HB H 4.205 0.030 1 14 103 3 THR HG2 H 0.987 0.030 1 15 104 4 M3L H H 8.861 0.030 1 16 104 4 M3L HA H 4.652 0.030 1 17 104 4 M3L HB2 H 1.433 0.030 2 18 104 4 M3L HB3 H 1.367 0.030 2 19 104 4 M3L HD2 H -0.010 0.030 2 20 104 4 M3L HD3 H 0.583 0.030 2 21 104 4 M3L HE2 H 0.795 0.030 2 22 104 4 M3L HE3 H 0.864 0.030 2 23 104 4 M3L HG2 H 0.652 0.030 2 24 104 4 M3L HG3 H 0.533 0.030 2 25 105 5 GLN H H 8.512 0.030 1 26 105 5 GLN HA H 5.527 0.030 1 27 105 5 GLN HB2 H 2.039 0.030 2 28 105 5 GLN HB3 H 1.924 0.030 2 29 105 5 GLN HE21 H 7.307 0.030 2 30 105 5 GLN HE22 H 6.773 0.030 2 31 105 5 GLN HG2 H 2.278 0.030 1 32 105 5 GLN HG3 H 2.278 0.030 1 33 106 6 THR H H 8.901 0.030 1 34 106 6 THR HA H 4.530 0.030 1 35 106 6 THR HB H 4.278 0.030 1 36 106 6 THR HG2 H 0.747 0.030 1 37 107 7 ALA H H 8.515 0.030 1 38 107 7 ALA HA H 4.515 0.030 1 39 107 7 ALA HB H 1.392 0.030 1 40 108 8 ARG H H 8.515 0.030 1 41 108 8 ARG HA H 4.330 0.030 1 42 108 8 ARG HB2 H 1.825 0.030 1 43 108 8 ARG HB3 H 1.825 0.030 1 44 108 8 ARG HD2 H 3.137 0.030 1 45 108 8 ARG HD3 H 3.137 0.030 1 46 108 8 ARG HE H 7.174 0.030 1 47 108 8 ARG HG2 H 1.691 0.030 2 48 108 8 ARG HG3 H 1.595 0.030 2 49 109 9 LYS H H 8.372 0.030 1 50 109 9 LYS HA H 4.334 0.030 1 51 109 9 LYS HB2 H 1.829 0.030 1 52 109 9 LYS HB3 H 1.829 0.030 1 53 109 9 LYS HD2 H 1.692 0.030 1 54 109 9 LYS HD3 H 1.692 0.030 1 55 109 9 LYS HG2 H 1.599 0.030 1 56 109 9 LYS HG3 H 1.599 0.030 1 57 110 10 SER H H 7.990 0.030 1 58 110 10 SER HA H 4.233 0.030 1 59 110 10 SER HB2 H 3.826 0.030 1 60 110 10 SER HB3 H 3.826 0.030 1 stop_ save_