data_16210 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of JARID1A C-terminal PHD finger in complex with H3(1-9)K4me3 ; _BMRB_accession_number 16210 _BMRB_flat_file_name bmr16210.str _Entry_type new _Submission_date 2009-03-12 _Accession_date 2009-03-12 _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 Song Jikui . . 2 Wang Zhanxin . . 3 Patel Dinshaw J . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 315 "13C chemical shifts" 203 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-06-05 update BMRB 'update entry citation' 2009-05-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Haematopoietic malignancies caused by dysregulation of a chromatin-binding PHD finger' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19430464 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Gang G. . 2 Song Jikui . . 3 Wang Zhanxin . . 4 Dormann Holger L. . 5 Casadio Fabio . . 6 Li Haitao . . 7 Luo Jun-Li . . 8 Patel Dinshaw J. . 9 Allis C. D. . stop_ _Journal_abbreviation Nature _Journal_volume 459 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 847 _Page_last 851 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'JARID1A PHD finger 3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'JARID1A PHD finger 3' $JARID1A_PHD_finger_3 'ZINC ION_1' $ZN 'ZINC ION_2' $ZN H3K4(1-9)me3 $H3(1-9)K4me3 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_JARID1A_PHD_finger_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common JARID1A_PHD_finger_3 _Molecular_mass 5802.505 _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; SVCAAQNCQRPCKDKVDWVQ CDGGCDEWFHQVCVGVSPEM AENEDYICINCA ; loop_ _Residue_seq_code _Residue_label 1 SER 2 VAL 3 CYS 4 ALA 5 ALA 6 GLN 7 ASN 8 CYS 9 GLN 10 ARG 11 PRO 12 CYS 13 LYS 14 ASP 15 LYS 16 VAL 17 ASP 18 TRP 19 VAL 20 GLN 21 CYS 22 ASP 23 GLY 24 GLY 25 CYS 26 ASP 27 GLU 28 TRP 29 PHE 30 HIS 31 GLN 32 VAL 33 CYS 34 VAL 35 GLY 36 VAL 37 SER 38 PRO 39 GLU 40 MET 41 ALA 42 GLU 43 ASN 44 GLU 45 ASP 46 TYR 47 ILE 48 CYS 49 ILE 50 ASN 51 CYS 52 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 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 16209 JARID1A_PHD_finger_3 100.00 52 100.00 100.00 1.16e-28 PDB 2KGG "Solution Structure Of Jarid1a C-Terminal Phd Finger" 100.00 52 100.00 100.00 1.16e-28 PDB 2KGI "Solution Structure Of Jarid1a C-Terminal Phd Finger In Complex With H3(1-9)k4me3" 100.00 52 100.00 100.00 1.16e-28 PDB 3GL6 "Crystal Structure Of Jarid1a-Phd3 Complexed With H3(1-9) K4me3 Peptide" 100.00 52 100.00 100.00 1.16e-28 DBJ BAE06081 "JARID1A variant protein [Homo sapiens]" 100.00 1731 98.08 100.00 1.64e-30 DBJ BAG10524 "histone demethylase JARID1A [synthetic construct]" 100.00 1690 98.08 100.00 2.48e-30 GB ACH71258 "jumonji AT-rich interactive domain 1A transcript variant 2 [Sus scrofa]" 100.00 1181 98.08 100.00 1.12e-29 GB ELK02599 "Lysine-specific demethylase 5A [Pteropus alecto]" 100.00 1692 98.08 100.00 2.57e-30 GB ELK24529 "Lysine-specific demethylase 5A [Myotis davidii]" 100.00 639 98.08 100.00 8.75e-32 GB ELV13200 "Lysine-specific demethylase 5A [Tupaia chinensis]" 100.00 1715 98.08 100.00 2.27e-31 GB EOB07246 "Histone demethylase JARID1A, partial [Anas platyrhynchos]" 100.00 1637 98.08 100.00 2.44e-30 REF NP_001036068 "lysine-specific demethylase 5A [Homo sapiens]" 100.00 1690 98.08 100.00 2.48e-30 REF NP_001264106 "lysine-specific demethylase 5A isoform 1 [Rattus norvegicus]" 100.00 1690 98.08 100.00 3.57e-30 REF XP_001373115 "PREDICTED: lysine-specific demethylase 5A isoform X1 [Monodelphis domestica]" 100.00 1689 98.08 100.00 2.62e-30 REF XP_001914992 "PREDICTED: LOW QUALITY PROTEIN: lysine-specific demethylase 5A isoform 1 [Equus caballus]" 100.00 1742 98.08 100.00 2.66e-30 REF XP_002712829 "PREDICTED: lysine-specific demethylase 5A isoform X2 [Oryctolagus cuniculus]" 100.00 1690 98.08 100.00 2.62e-30 SP P29375 "RecName: Full=Lysine-specific demethylase 5A; AltName: Full=Histone demethylase JARID1A; AltName: Full=Jumonji/ARID domain-cont" 100.00 1690 98.08 100.00 2.48e-30 stop_ save_ save_H3(1-9)K4me3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common H3(1-9)K4me3 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 52 _Mol_residue_sequence ARTXQTARK loop_ _Residue_seq_code _Residue_label 1 ALA 2 ARG 3 THR 4 M3L 5 GLN 6 THR 7 ALA 8 ARG 9 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_M3L _Saveframe_category polymer_residue _Mol_type non-polymer _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 Nov 18 19:47:06 2008 ; 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 N CA SING N H N H SING N H2 N H2 SING CA CB CA CB SING CA C CA C SING CA HA CA HA SING CB CG CB CG SING CB HB2 CB HB2 SING CB HB3 CB HB3 SING CG CD CG CD SING CG HG2 CG HG2 SING CG HG3 CG HG3 SING CD CE CD CE SING CD HD2 CD HD2 SING CD HD3 CD HD3 SING CE NZ CE NZ SING CE HE2 CE HE2 SING CE HE3 CE HE3 SING NZ CM1 NZ CM1 SING NZ CM2 NZ CM2 SING NZ CM3 NZ CM3 DOUB C O C O SING C OXT C OXT SING OXT HXT OXT HXT SING CM1 HM11 CM1 HM11 SING CM1 HM12 CM1 HM12 SING CM1 HM13 CM1 HM13 SING CM2 HM21 CM2 HM21 SING CM2 HM22 CM2 HM22 SING CM2 HM23 CM2 HM23 SING CM3 HM31 CM3 HM31 SING CM3 HM32 CM3 HM32 SING CM3 HM33 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 Nov 18 21:04:59 2008 ; 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 $JARID1A_PHD_finger_3 Human 9606 Eukaryota Metazoa Homo sapiens JARID1A $H3(1-9)K4me3 Human 9606 Eukaryota Metazoa Homo sapiens HIST1H3A 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 $JARID1A_PHD_finger_3 'recombinant technology' . . . 'Rosetta 2(DE3)' pRSFDuet-1 $H3(1-9)K4me3 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM sodium phosphate, 1 mM ZnCl2, 5 mM DTT, 90%H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $JARID1A_PHD_finger_3 . mM 0.2 0.5 '[U-100% 13C; U-100% 15N]' $H3(1-9)K4me3 . mM 0.2 0.5 'natural abundance' DTT 0.5 mM . . 'natural abundance' $ZN 1 mM . . 'natural abundance' 'sodium phosphate' 20 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'This sample was used to measure N-H RDCs of JARID1A PHD finger 3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $JARID1A_PHD_finger_3 . mM 0.2 0.5 '[U-100% 15N]' $H3(1-9)K4me3 . mM 0.2 0.5 'natural abundance' DTT 5 mM . . 'natural abundance' $ZN 1 mM . . 'natural abundance' MOPS 10 mM . . 'natural abundance' 'bacteriophage Pf1' 12 mg/ml . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.18 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H,15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H,15N-HSQC _Sample_label $sample_1 save_ save_1H,13C-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H,13C-HSQC _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HBHACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _Sample_label $sample_1 save_ save_CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_2D_1H,_1H-NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H, 1H-NOESY' _Sample_label $sample_1 save_ save_HCCHTOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCHTOCSY _Sample_label $sample_1 save_ save_15N-EDITED_1H,1H-NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-EDITED 1H,1H-NOESY' _Sample_label $sample_1 save_ save_13C-EDITED_1H,1H-NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-EDITED 1H,1H-NOESY' _Sample_label $sample_1 save_ save_15N_IPAP_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N IPAP HSQC' _Sample_label $sample_1 save_ save_13C,15N-FILTERED,_13C-EDITED_1H,1H-NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '13C,15N-FILTERED, 13C-EDITED 1H,1H-NOESY' _Sample_label $sample_1 save_ save_13C,15N-FILTERED,_2D_1H,1H-NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '13C,15N-FILTERED, 2D 1H,1H-NOESY' _Sample_label $sample_1 save_ save_15N_IPAP_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N IPAP HSQC' _Sample_label $sample_2 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 . pH pressure 1 . atm temperature 293.2 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 7.0 . pH pressure 1 . atm temperature 298.2 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a 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_ _Experiment_label 1H,15N-HSQC HNCACB CBCACONH HCCHTOCSY 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 'JARID1A PHD finger 3' _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 SER C C 173.175 0.15 1 2 1 1 SER CB C 65.073 0.15 1 3 2 2 VAL H H 8.368 0.05 1 4 2 2 VAL HA H 5.250 0.05 1 5 2 2 VAL HB H 2.150 0.05 1 6 2 2 VAL HG1 H 1.139 0.05 2 7 2 2 VAL HG2 H 1.014 0.05 2 8 2 2 VAL C C 176.070 0.15 1 9 2 2 VAL CA C 60.705 0.15 1 10 2 2 VAL CB C 34.398 0.15 1 11 2 2 VAL CG1 C 21.456 0.15 2 12 2 2 VAL CG2 C 20.671 0.15 2 13 2 2 VAL N N 119.964 0.15 1 14 3 3 CYS H H 9.183 0.05 1 15 3 3 CYS HA H 5.172 0.05 1 16 3 3 CYS HB2 H 0.941 0.05 2 17 3 3 CYS HB3 H 3.174 0.05 2 18 3 3 CYS C C 173.772 0.15 1 19 3 3 CYS CA C 56.558 0.15 1 20 3 3 CYS CB C 32.206 0.15 1 21 3 3 CYS N N 128.120 0.15 1 22 4 4 ALA H H 7.110 0.05 1 23 4 4 ALA HA H 4.234 0.05 1 24 4 4 ALA HB H 0.800 0.05 1 25 4 4 ALA C C 177.661 0.15 1 26 4 4 ALA CA C 52.987 0.15 1 27 4 4 ALA CB C 19.004 0.15 1 28 4 4 ALA N N 117.697 0.15 1 29 5 5 ALA H H 9.154 0.05 1 30 5 5 ALA HA H 4.565 0.05 1 31 5 5 ALA HB H 1.558 0.05 1 32 5 5 ALA C C 177.851 0.15 1 33 5 5 ALA CA C 53.029 0.15 1 34 5 5 ALA CB C 19.533 0.15 1 35 5 5 ALA N N 125.563 0.15 1 36 6 6 GLN H H 8.946 0.05 1 37 6 6 GLN HA H 4.098 0.05 1 38 6 6 GLN HB2 H 2.080 0.05 2 39 6 6 GLN HB3 H 2.145 0.05 2 40 6 6 GLN HE21 H 7.666 0.05 2 41 6 6 GLN HE22 H 6.922 0.05 2 42 6 6 GLN HG2 H 2.475 0.05 2 43 6 6 GLN HG3 H 2.533 0.05 2 44 6 6 GLN C C 176.708 0.15 1 45 6 6 GLN CA C 58.555 0.15 1 46 6 6 GLN CB C 28.397 0.15 1 47 6 6 GLN CG C 34.015 0.15 1 48 6 6 GLN N N 122.944 0.15 1 49 6 6 GLN NE2 N 112.620 0.15 1 50 7 7 ASN H H 8.399 0.05 1 51 7 7 ASN HA H 4.848 0.05 1 52 7 7 ASN HB2 H 2.784 0.05 2 53 7 7 ASN HB3 H 2.829 0.05 2 54 7 7 ASN HD21 H 7.638 0.05 2 55 7 7 ASN HD22 H 6.925 0.05 2 56 7 7 ASN C C 173.923 0.15 1 57 7 7 ASN CA C 51.808 0.15 1 58 7 7 ASN CB C 37.850 0.15 1 59 7 7 ASN N N 115.700 0.15 1 60 7 7 ASN ND2 N 112.496 0.15 1 61 8 8 CYS H H 7.655 0.05 1 62 8 8 CYS HA H 4.947 0.05 1 63 8 8 CYS HB2 H 2.906 0.05 2 64 8 8 CYS HB3 H 3.406 0.05 2 65 8 8 CYS C C 177.267 0.15 1 66 8 8 CYS CA C 59.479 0.15 1 67 8 8 CYS CB C 29.085 0.15 1 68 8 8 CYS N N 122.410 0.15 1 69 9 9 GLN H H 9.901 0.05 1 70 9 9 GLN HA H 4.193 0.05 1 71 9 9 GLN HB2 H 1.830 0.05 2 72 9 9 GLN HB3 H 2.294 0.05 2 73 9 9 GLN HE21 H 6.635 0.05 2 74 9 9 GLN HE22 H 7.592 0.05 2 75 9 9 GLN HG2 H 2.511 0.05 2 76 9 9 GLN HG3 H 2.587 0.05 2 77 9 9 GLN C C 175.088 0.15 1 78 9 9 GLN CA C 56.730 0.15 1 79 9 9 GLN CB C 28.833 0.15 1 80 9 9 GLN CG C 34.152 0.15 1 81 9 9 GLN N N 133.116 0.15 1 82 9 9 GLN NE2 N 111.795 0.15 1 83 10 10 ARG H H 10.013 0.05 1 84 10 10 ARG HA H 4.138 0.05 1 85 10 10 ARG HB2 H 1.691 0.05 2 86 10 10 ARG HB3 H 1.929 0.05 2 87 10 10 ARG HD2 H 3.179 0.05 2 88 10 10 ARG HG2 H 1.655 0.05 2 89 10 10 ARG HG3 H 1.621 0.05 2 90 10 10 ARG CA C 55.426 0.15 1 91 10 10 ARG CB C 28.647 0.15 1 92 10 10 ARG CD C 44.015 0.15 1 93 10 10 ARG CG C 28.032 0.15 1 94 10 10 ARG N N 121.692 0.15 1 95 11 11 PRO HA H 4.178 0.05 1 96 11 11 PRO HB2 H 1.574 0.05 2 97 11 11 PRO HB3 H 1.962 0.05 2 98 11 11 PRO HD2 H 2.774 0.05 2 99 11 11 PRO HD3 H 2.895 0.05 2 100 11 11 PRO HG2 H 0.997 0.05 2 101 11 11 PRO HG3 H 0.956 0.05 2 102 11 11 PRO C C 177.355 0.15 1 103 11 11 PRO CA C 63.005 0.15 1 104 11 11 PRO CB C 31.662 0.15 1 105 11 11 PRO CD C 51.275 0.15 1 106 11 11 PRO CG C 26.892 0.15 1 107 12 12 CYS H H 8.662 0.05 1 108 12 12 CYS HA H 4.629 0.05 1 109 12 12 CYS HB2 H 2.787 0.05 2 110 12 12 CYS HB3 H 2.870 0.05 2 111 12 12 CYS C C 173.972 0.15 1 112 12 12 CYS CA C 58.103 0.15 1 113 12 12 CYS CB C 27.951 0.15 1 114 12 12 CYS N N 120.690 0.15 1 115 13 13 LYS H H 7.138 0.05 1 116 13 13 LYS HA H 4.406 0.05 1 117 13 13 LYS HB2 H 1.654 0.05 2 118 13 13 LYS HB3 H 1.962 0.05 2 119 13 13 LYS HD2 H 1.716 0.05 2 120 13 13 LYS HE2 H 3.037 0.05 2 121 13 13 LYS HG2 H 1.397 0.05 2 122 13 13 LYS HG3 H 1.451 0.05 2 123 13 13 LYS C C 174.846 0.15 1 124 13 13 LYS CA C 55.401 0.15 1 125 13 13 LYS CB C 34.650 0.15 1 126 13 13 LYS CD C 29.129 0.15 1 127 13 13 LYS CE C 42.169 0.15 1 128 13 13 LYS CG C 24.877 0.15 1 129 13 13 LYS N N 121.573 0.15 1 130 14 14 ASP H H 8.395 0.05 1 131 14 14 ASP HA H 4.301 0.05 1 132 14 14 ASP HB2 H 2.659 0.05 2 133 14 14 ASP HB3 H 2.767 0.05 2 134 14 14 ASP C C 176.114 0.15 1 135 14 14 ASP CA C 57.107 0.15 1 136 14 14 ASP CB C 40.801 0.15 1 137 14 14 ASP N N 118.919 0.15 1 138 15 15 LYS H H 7.593 0.05 1 139 15 15 LYS HA H 4.818 0.05 1 140 15 15 LYS HB2 H 1.528 0.05 2 141 15 15 LYS HB3 H 1.680 0.05 2 142 15 15 LYS HD2 H 1.563 0.05 2 143 15 15 LYS HD3 H 1.653 0.05 2 144 15 15 LYS HE2 H 2.941 0.05 2 145 15 15 LYS HG2 H 1.265 0.05 2 146 15 15 LYS HG3 H 1.348 0.05 2 147 15 15 LYS C C 175.145 0.15 1 148 15 15 LYS CA C 55.491 0.15 1 149 15 15 LYS CB C 34.485 0.15 1 150 15 15 LYS CD C 29.227 0.15 1 151 15 15 LYS CE C 42.144 0.15 1 152 15 15 LYS CG C 24.816 0.15 1 153 15 15 LYS N N 117.259 0.15 1 154 16 16 VAL H H 8.811 0.05 1 155 16 16 VAL HA H 4.083 0.05 1 156 16 16 VAL HB H 1.994 0.05 1 157 16 16 VAL HG1 H 0.664 0.05 2 158 16 16 VAL HG2 H 0.413 0.05 2 159 16 16 VAL C C 174.356 0.15 1 160 16 16 VAL CA C 61.679 0.15 1 161 16 16 VAL CB C 34.315 0.15 1 162 16 16 VAL CG1 C 21.802 0.15 2 163 16 16 VAL CG2 C 22.213 0.15 2 164 16 16 VAL N N 123.375 0.15 1 165 17 17 ASP H H 7.938 0.05 1 166 17 17 ASP HA H 5.639 0.05 1 167 17 17 ASP HB2 H 2.414 0.05 2 168 17 17 ASP HB3 H 2.842 0.05 2 169 17 17 ASP C C 177.550 0.15 1 170 17 17 ASP CA C 54.991 0.15 1 171 17 17 ASP CB C 43.020 0.15 1 172 17 17 ASP N N 124.698 0.15 1 173 18 18 TRP H H 9.636 0.05 1 174 18 18 TRP HA H 5.793 0.05 1 175 18 18 TRP HB2 H 3.766 0.05 2 176 18 18 TRP HB3 H 3.015 0.05 2 177 18 18 TRP HD1 H 7.444 0.05 1 178 18 18 TRP HE1 H 10.879 0.05 1 179 18 18 TRP HE3 H 7.302 0.05 1 180 18 18 TRP HH2 H 6.846 0.05 1 181 18 18 TRP HZ2 H 7.442 0.05 1 182 18 18 TRP HZ3 H 6.527 0.05 1 183 18 18 TRP C C 176.051 0.15 1 184 18 18 TRP CA C 56.881 0.15 1 185 18 18 TRP CB C 34.097 0.15 1 186 18 18 TRP CD1 C 128.127 0.15 1 187 18 18 TRP CE3 C 119.926 0.15 1 188 18 18 TRP CH2 C 124.852 0.15 1 189 18 18 TRP CZ2 C 114.393 0.15 1 190 18 18 TRP CZ3 C 122.249 0.15 1 191 18 18 TRP N N 123.330 0.15 1 192 18 18 TRP NE1 N 135.184 0.15 1 193 19 19 VAL H H 10.592 0.05 1 194 19 19 VAL HA H 5.409 0.05 1 195 19 19 VAL HB H 1.753 0.05 1 196 19 19 VAL HG1 H 0.938 0.05 2 197 19 19 VAL HG2 H 0.368 0.05 2 198 19 19 VAL C C 170.168 0.15 1 199 19 19 VAL CA C 60.297 0.15 1 200 19 19 VAL CB C 36.269 0.15 1 201 19 19 VAL CG1 C 23.104 0.15 2 202 19 19 VAL CG2 C 18.503 0.15 2 203 19 19 VAL N N 122.558 0.15 1 204 20 20 GLN H H 8.359 0.05 1 205 20 20 GLN HA H 4.728 0.05 1 206 20 20 GLN HB2 H 1.182 0.05 2 207 20 20 GLN HB3 H -0.992 0.05 2 208 20 20 GLN HE21 H 5.969 0.05 2 209 20 20 GLN HE22 H 6.871 0.05 2 210 20 20 GLN HG2 H 1.732 0.05 2 211 20 20 GLN HG3 H 0.500 0.05 2 212 20 20 GLN C C 176.280 0.15 1 213 20 20 GLN CA C 53.251 0.15 1 214 20 20 GLN CB C 28.640 0.15 1 215 20 20 GLN CG C 32.150 0.15 1 216 20 20 GLN N N 132.425 0.15 1 217 20 20 GLN NE2 N 104.074 0.15 1 218 21 21 CYS H H 8.618 0.05 1 219 21 21 CYS HA H 4.601 0.05 1 220 21 21 CYS HB2 H 3.437 0.05 2 221 21 21 CYS HB3 H 3.136 0.05 2 222 21 21 CYS C C 177.580 0.15 1 223 21 21 CYS CA C 61.339 0.15 1 224 21 21 CYS CB C 32.597 0.15 1 225 21 21 CYS N N 128.017 0.15 1 226 22 22 ASP H H 10.211 0.05 1 227 22 22 ASP HA H 4.926 0.05 1 228 22 22 ASP HB2 H 2.340 0.05 2 229 22 22 ASP HB3 H 2.902 0.05 2 230 22 22 ASP C C 177.366 0.15 1 231 22 22 ASP CA C 56.782 0.15 1 232 22 22 ASP CB C 43.715 0.15 1 233 22 22 ASP N N 128.881 0.15 1 234 23 23 GLY H H 11.136 0.05 1 235 23 23 GLY HA2 H 3.556 0.05 2 236 23 23 GLY HA3 H 4.026 0.05 2 237 23 23 GLY C C 173.584 0.15 1 238 23 23 GLY CA C 45.651 0.15 1 239 23 23 GLY N N 117.638 0.15 1 240 24 24 GLY H H 8.906 0.05 1 241 24 24 GLY HA2 H 3.451 0.05 2 242 24 24 GLY HA3 H 4.722 0.05 2 243 24 24 GLY C C 175.467 0.15 1 244 24 24 GLY CA C 45.165 0.15 1 245 24 24 GLY N N 109.634 0.15 1 246 25 25 CYS H H 7.599 0.05 1 247 25 25 CYS HA H 4.450 0.05 1 248 25 25 CYS HB2 H 3.217 0.05 2 249 25 25 CYS HB3 H 2.681 0.05 2 250 25 25 CYS C C 175.747 0.15 1 251 25 25 CYS CA C 60.192 0.15 1 252 25 25 CYS CB C 30.266 0.15 1 253 25 25 CYS N N 119.707 0.15 1 254 26 26 ASP H H 8.156 0.05 1 255 26 26 ASP HA H 4.364 0.05 1 256 26 26 ASP HB2 H 2.982 0.05 2 257 26 26 ASP HB3 H 2.701 0.05 2 258 26 26 ASP C C 175.426 0.15 1 259 26 26 ASP CA C 56.106 0.15 1 260 26 26 ASP CB C 40.889 0.15 1 261 26 26 ASP N N 118.432 0.15 1 262 27 27 GLU H H 9.181 0.05 1 263 27 27 GLU HA H 4.379 0.05 1 264 27 27 GLU HB2 H 1.569 0.05 2 265 27 27 GLU HB3 H 2.374 0.05 2 266 27 27 GLU HG2 H 2.177 0.05 2 267 27 27 GLU HG3 H 2.414 0.05 2 268 27 27 GLU C C 175.329 0.15 1 269 27 27 GLU CA C 58.179 0.15 1 270 27 27 GLU CB C 30.604 0.15 1 271 27 27 GLU CG C 36.989 0.15 1 272 27 27 GLU N N 122.798 0.15 1 273 28 28 TRP H H 8.472 0.05 1 274 28 28 TRP HA H 4.934 0.05 1 275 28 28 TRP HB2 H 2.969 0.05 2 276 28 28 TRP HB3 H 3.186 0.05 2 277 28 28 TRP HD1 H 7.242 0.05 1 278 28 28 TRP HE1 H 10.197 0.05 1 279 28 28 TRP HE3 H 7.450 0.05 1 280 28 28 TRP HH2 H 6.670 0.05 1 281 28 28 TRP HZ2 H 7.266 0.05 1 282 28 28 TRP HZ3 H 6.690 0.05 1 283 28 28 TRP C C 175.838 0.15 1 284 28 28 TRP CA C 57.313 0.15 1 285 28 28 TRP CB C 31.956 0.15 1 286 28 28 TRP CD1 C 127.659 0.15 1 287 28 28 TRP CE3 C 118.748 0.15 1 288 28 28 TRP CH2 C 123.446 0.15 1 289 28 28 TRP CZ2 C 116.821 0.15 1 290 28 28 TRP CZ3 C 122.719 0.15 1 291 28 28 TRP N N 117.567 0.15 1 292 28 28 TRP NE1 N 131.536 0.15 1 293 29 29 PHE H H 9.792 0.05 1 294 29 29 PHE HA H 4.865 0.05 1 295 29 29 PHE HB2 H 2.773 0.05 2 296 29 29 PHE HB3 H 3.023 0.05 2 297 29 29 PHE HD2 H 7.277 0.05 4 298 29 29 PHE HE1 H 7.619 0.05 4 299 29 29 PHE HZ H 7.190 0.05 4 300 29 29 PHE C C 176.573 0.15 1 301 29 29 PHE CA C 56.788 0.15 1 302 29 29 PHE CB C 42.755 0.15 1 303 29 29 PHE CD2 C 132.786 0.15 4 304 29 29 PHE CE1 C 130.543 0.15 4 305 29 29 PHE CZ C 131.485 0.15 4 306 29 29 PHE N N 120.754 0.15 1 307 30 30 HIS H H 9.889 0.05 1 308 30 30 HIS HA H 4.383 0.05 1 309 30 30 HIS HB2 H 3.013 0.05 2 310 30 30 HIS HB3 H 4.399 0.05 2 311 30 30 HIS HE1 H 7.598 0.05 1 312 30 30 HIS C C 177.229 0.15 1 313 30 30 HIS CA C 57.127 0.15 1 314 30 30 HIS CB C 29.589 0.15 1 315 30 30 HIS CE1 C 137.967 0.15 1 316 30 30 HIS N N 124.925 0.15 1 317 31 31 GLN H H 8.636 0.05 1 318 31 31 GLN HA H 3.563 0.05 1 319 31 31 GLN HB2 H 1.638 0.05 2 320 31 31 GLN HB3 H 2.505 0.05 2 321 31 31 GLN HE21 H 7.355 0.05 2 322 31 31 GLN HE22 H 6.435 0.05 2 323 31 31 GLN HG2 H 1.704 0.05 2 324 31 31 GLN HG3 H 1.855 0.05 2 325 31 31 GLN C C 178.836 0.15 1 326 31 31 GLN CA C 60.702 0.15 1 327 31 31 GLN CB C 26.688 0.15 1 328 31 31 GLN CG C 35.552 0.15 1 329 31 31 GLN N N 124.356 0.15 1 330 31 31 GLN NE2 N 106.419 0.15 1 331 32 32 VAL H H 8.975 0.05 1 332 32 32 VAL HA H 4.096 0.05 1 333 32 32 VAL HB H 2.110 0.05 1 334 32 32 VAL HG1 H 1.006 0.05 2 335 32 32 VAL HG2 H 0.959 0.05 2 336 32 32 VAL CA C 64.568 0.15 1 337 32 32 VAL CB C 31.689 0.15 1 338 32 32 VAL CG1 C 20.754 0.15 2 339 32 32 VAL CG2 C 20.736 0.15 2 340 32 32 VAL N N 114.507 0.15 1 341 33 33 CYS H H 6.770 0.05 1 342 33 33 CYS HA H 4.139 0.05 1 343 33 33 CYS HB2 H 3.087 0.05 2 344 33 33 CYS HB3 H 3.168 0.05 2 345 33 33 CYS C C 177.175 0.15 1 346 33 33 CYS CA C 62.799 0.15 1 347 33 33 CYS CB C 29.256 0.15 1 348 33 33 CYS N N 120.275 0.15 1 349 34 34 VAL H H 7.144 0.05 1 350 34 34 VAL HA H 4.599 0.05 1 351 34 34 VAL HB H 2.505 0.05 1 352 34 34 VAL HG1 H 0.471 0.05 2 353 34 34 VAL HG2 H 0.812 0.05 2 354 34 34 VAL C C 176.099 0.15 1 355 34 34 VAL CA C 60.218 0.15 1 356 34 34 VAL CB C 31.918 0.15 1 357 34 34 VAL CG1 C 17.854 0.15 2 358 34 34 VAL CG2 C 23.132 0.15 2 359 34 34 VAL N N 106.458 0.15 1 360 35 35 GLY H H 7.519 0.05 1 361 35 35 GLY HA2 H 3.897 0.05 2 362 35 35 GLY HA3 H 3.954 0.05 2 363 35 35 GLY C C 174.669 0.15 1 364 35 35 GLY CA C 47.173 0.15 1 365 35 35 GLY N N 110.261 0.15 1 366 36 36 VAL H H 7.556 0.05 1 367 36 36 VAL HA H 4.480 0.05 1 368 36 36 VAL HB H 1.681 0.05 1 369 36 36 VAL HG1 H 0.775 0.05 2 370 36 36 VAL HG2 H 0.704 0.05 2 371 36 36 VAL C C 174.103 0.15 1 372 36 36 VAL CA C 60.273 0.15 1 373 36 36 VAL CB C 34.388 0.15 1 374 36 36 VAL CG1 C 21.516 0.15 2 375 36 36 VAL CG2 C 21.917 0.15 2 376 36 36 VAL N N 117.579 0.15 1 377 37 37 SER H H 8.097 0.05 1 378 37 37 SER HA H 4.846 0.05 1 379 37 37 SER HB2 H 4.302 0.05 2 380 37 37 SER HB3 H 3.964 0.05 2 381 37 37 SER CA C 55.675 0.15 1 382 37 37 SER CB C 63.614 0.15 1 383 37 37 SER N N 122.439 0.15 1 384 38 38 PRO HA H 4.467 0.05 1 385 38 38 PRO HB2 H 1.908 0.05 2 386 38 38 PRO HB3 H 2.452 0.05 2 387 38 38 PRO HD2 H 3.879 0.05 2 388 38 38 PRO HD3 H 3.982 0.05 2 389 38 38 PRO HG2 H 2.136 0.05 2 390 38 38 PRO C C 179.393 0.15 1 391 38 38 PRO CA C 65.685 0.15 1 392 38 38 PRO CB C 32.027 0.15 1 393 38 38 PRO CD C 50.526 0.15 1 394 38 38 PRO CG C 27.924 0.15 1 395 39 39 GLU H H 8.536 0.05 1 396 39 39 GLU HA H 4.080 0.05 1 397 39 39 GLU HB2 H 2.019 0.05 2 398 39 39 GLU HB3 H 1.964 0.05 2 399 39 39 GLU HG2 H 2.274 0.05 2 400 39 39 GLU HG3 H 2.359 0.05 2 401 39 39 GLU C C 178.722 0.15 1 402 39 39 GLU CA C 59.711 0.15 1 403 39 39 GLU CB C 28.947 0.15 1 404 39 39 GLU CG C 36.836 0.15 1 405 39 39 GLU N N 116.083 0.15 1 406 40 40 MET H H 7.578 0.05 1 407 40 40 MET HA H 4.224 0.05 1 408 40 40 MET HB2 H 2.175 0.05 2 409 40 40 MET HG2 H 2.573 0.05 2 410 40 40 MET HG3 H 2.609 0.05 2 411 40 40 MET C C 178.433 0.15 1 412 40 40 MET CA C 58.112 0.15 1 413 40 40 MET CB C 33.685 0.15 1 414 40 40 MET CG C 32.135 0.15 1 415 40 40 MET N N 119.520 0.15 1 416 41 41 ALA H H 8.324 0.05 1 417 41 41 ALA HA H 3.975 0.05 1 418 41 41 ALA HB H 1.258 0.05 1 419 41 41 ALA C C 177.857 0.15 1 420 41 41 ALA CA C 54.797 0.15 1 421 41 41 ALA CB C 18.982 0.15 1 422 41 41 ALA N N 121.259 0.15 1 423 42 42 GLU H H 7.833 0.05 1 424 42 42 GLU HA H 4.273 0.05 1 425 42 42 GLU HB2 H 2.032 0.05 2 426 42 42 GLU HG2 H 2.426 0.05 2 427 42 42 GLU HG3 H 2.378 0.05 2 428 42 42 GLU C C 178.431 0.15 1 429 42 42 GLU CA C 58.268 0.15 1 430 42 42 GLU CB C 30.338 0.15 1 431 42 42 GLU CG C 36.440 0.15 1 432 42 42 GLU N N 112.040 0.15 1 433 43 43 ASN H H 7.688 0.05 1 434 43 43 ASN HA H 4.764 0.05 1 435 43 43 ASN HB2 H 2.858 0.05 2 436 43 43 ASN HB3 H 2.851 0.05 2 437 43 43 ASN HD21 H 7.092 0.05 2 438 43 43 ASN HD22 H 7.800 0.05 2 439 43 43 ASN C C 174.879 0.15 1 440 43 43 ASN CA C 54.854 0.15 1 441 43 43 ASN CB C 41.148 0.15 1 442 43 43 ASN N N 113.488 0.15 1 443 43 43 ASN ND2 N 114.412 0.15 1 444 44 44 GLU H H 7.861 0.05 1 445 44 44 GLU HA H 4.777 0.05 1 446 44 44 GLU HB2 H 2.179 0.05 2 447 44 44 GLU HB3 H 2.001 0.05 2 448 44 44 GLU HG2 H 2.289 0.05 2 449 44 44 GLU HG3 H 2.317 0.05 2 450 44 44 GLU C C 176.482 0.15 1 451 44 44 GLU CA C 54.576 0.15 1 452 44 44 GLU CB C 32.781 0.15 1 453 44 44 GLU CG C 35.963 0.15 1 454 44 44 GLU N N 118.109 0.15 1 455 45 45 ASP H H 8.707 0.05 1 456 45 45 ASP HA H 4.755 0.05 1 457 45 45 ASP HB2 H 2.474 0.05 2 458 45 45 ASP C C 176.643 0.15 1 459 45 45 ASP CA C 54.764 0.15 1 460 45 45 ASP CB C 40.807 0.15 1 461 45 45 ASP N N 123.334 0.15 1 462 46 46 TYR H H 9.868 0.05 1 463 46 46 TYR HA H 4.671 0.05 1 464 46 46 TYR HB2 H 2.800 0.05 2 465 46 46 TYR HB3 H 2.869 0.05 2 466 46 46 TYR HD1 H 6.727 0.05 4 467 46 46 TYR HE1 H 6.114 0.05 4 468 46 46 TYR C C 172.045 0.15 1 469 46 46 TYR CA C 58.409 0.15 1 470 46 46 TYR CB C 40.085 0.15 1 471 46 46 TYR CD1 C 132.370 0.15 4 472 46 46 TYR CE1 C 117.372 0.15 4 473 46 46 TYR N N 124.561 0.15 1 474 47 47 ILE H H 7.520 0.05 1 475 47 47 ILE HA H 4.344 0.05 1 476 47 47 ILE HB H 1.574 0.05 1 477 47 47 ILE HD1 H 0.643 0.05 1 478 47 47 ILE HG12 H 0.993 0.05 2 479 47 47 ILE HG13 H 1.252 0.05 2 480 47 47 ILE HG2 H 0.691 0.05 1 481 47 47 ILE C C 174.691 0.15 1 482 47 47 ILE CA C 58.279 0.15 1 483 47 47 ILE CB C 37.652 0.15 1 484 47 47 ILE CD1 C 11.260 0.15 1 485 47 47 ILE CG1 C 26.771 0.15 1 486 47 47 ILE CG2 C 17.728 0.15 1 487 47 47 ILE N N 128.737 0.15 1 488 48 48 CYS H H 9.142 0.05 1 489 48 48 CYS HA H 4.126 0.05 1 490 48 48 CYS HB2 H 2.536 0.05 2 491 48 48 CYS HB3 H 3.097 0.05 2 492 48 48 CYS C C 175.153 0.15 1 493 48 48 CYS CA C 58.302 0.15 1 494 48 48 CYS CB C 32.494 0.15 1 495 48 48 CYS N N 130.912 0.15 1 496 49 49 ILE H H 7.748 0.05 1 497 49 49 ILE HA H 3.956 0.05 1 498 49 49 ILE HB H 1.885 0.05 1 499 49 49 ILE HD1 H 0.940 0.05 1 500 49 49 ILE HG12 H 1.464 0.05 2 501 49 49 ILE HG13 H 1.274 0.05 2 502 49 49 ILE HG2 H 0.983 0.05 1 503 49 49 ILE C C 177.115 0.15 1 504 49 49 ILE CA C 63.096 0.15 1 505 49 49 ILE CB C 38.630 0.15 1 506 49 49 ILE CD1 C 14.168 0.15 1 507 49 49 ILE CG1 C 27.718 0.15 1 508 49 49 ILE CG2 C 17.591 0.15 1 509 49 49 ILE N N 113.518 0.15 1 510 50 50 ASN H H 8.859 0.05 1 511 50 50 ASN HA H 4.709 0.05 1 512 50 50 ASN HB2 H 2.855 0.05 2 513 50 50 ASN HB3 H 3.033 0.05 2 514 50 50 ASN HD21 H 7.155 0.05 2 515 50 50 ASN HD22 H 8.291 0.05 2 516 50 50 ASN C C 176.868 0.15 1 517 50 50 ASN CA C 55.433 0.15 1 518 50 50 ASN CB C 39.690 0.15 1 519 50 50 ASN N N 121.721 0.15 1 520 50 50 ASN ND2 N 116.360 0.15 1 521 51 51 CYS H H 8.213 0.05 1 522 51 51 CYS HA H 4.113 0.05 1 523 51 51 CYS HB2 H 2.697 0.05 2 524 51 51 CYS HB3 H 2.974 0.05 2 525 51 51 CYS C C 174.832 0.15 1 526 51 51 CYS CA C 62.048 0.15 1 527 51 51 CYS CB C 31.516 0.15 1 528 51 51 CYS N N 123.810 0.15 1 529 52 52 ALA H H 7.258 0.05 1 530 52 52 ALA HA H 3.798 0.05 1 531 52 52 ALA HB H 1.231 0.05 1 532 52 52 ALA CA C 54.913 0.15 1 533 52 52 ALA CB C 19.355 0.15 1 534 52 52 ALA N N 128.008 0.15 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity ',' ',,' ',' ',' ',,,,,' stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H,15N-HSQC HNCACB CBCACONH HCCHTOCSY 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 'ZINC ION_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 1 301 1 ALA HA H 4.632 0.05 1 2 301 1 ALA HB H 1.889 0.05 1 3 302 2 ARG H H 9.878 0.05 1 4 302 2 ARG HG2 H 1.595 0.05 2 5 303 3 THR H H 8.231 0.05 1 6 303 3 THR HA H 5.501 0.05 1 7 303 3 THR HB H 4.531 0.05 1 8 303 3 THR HG2 H 1.244 0.05 1 9 304 4 M3L H H 7.807 0.05 1 10 304 4 M3L HA H 4.755 0.05 1 11 304 4 M3L HB2 H 0.524 0.05 4 12 304 4 M3L HB3 H 0.947 0.05 4 13 304 4 M3L HD2 H 0.106 0.05 4 14 304 4 M3L HD3 H 0.699 0.05 4 15 304 4 M3L HE2 H 1.598 0.05 4 16 304 4 M3L HG2 H 0.292 0.05 4 17 305 5 GLN H H 8.838 0.05 1 18 305 5 GLN HA H 5.846 0.05 1 19 305 5 GLN HB2 H 1.985 0.05 2 20 305 5 GLN HE21 H 8.693 0.05 2 21 305 5 GLN HE22 H 6.850 0.05 2 22 305 5 GLN HG2 H 2.059 0.05 2 23 305 5 GLN HG3 H 2.405 0.05 2 24 306 6 THR H H 9.354 0.05 1 25 306 6 THR HA H 4.727 0.05 1 26 306 6 THR HB H 4.463 0.05 1 27 306 6 THR HG2 H 0.946 0.05 1 28 307 7 ALA H H 8.532 0.05 1 29 307 7 ALA HA H 5.005 0.05 1 30 307 7 ALA HB H 1.445 0.05 1 31 308 8 ARG H H 8.229 0.05 1 32 308 8 ARG HA H 4.472 0.05 1 33 308 8 ARG HB2 H 1.843 0.05 2 34 308 8 ARG HB3 H 1.639 0.05 2 35 308 8 ARG HD2 H 3.160 0.05 2 36 308 8 ARG HG2 H 1.574 0.05 2 37 309 9 LYS H H 7.983 0.05 1 38 309 9 LYS HA H 4.205 0.05 1 39 309 9 LYS HB2 H 1.828 0.05 2 40 309 9 LYS HD2 H 1.703 0.05 2 41 309 9 LYS HE2 H 2.977 0.05 2 42 309 9 LYS HG2 H 1.361 0.05 2 stop_ loop_ _Atom_shift_assign_ID_ambiguity ',' ',,' ',' ',' ',,,,,' stop_ save_