data_19472 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for Sp140 PHD finger trans conformer ; _BMRB_accession_number 19472 _BMRB_flat_file_name bmr19472.str _Entry_type original _Submission_date 2013-08-29 _Accession_date 2013-08-29 _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 Zucchelli Chiara . . 2 Quilici Giacomo . . 3 Musco Giovanna . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 313 "13C chemical shifts" 159 "15N chemical shifts" 52 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-03 update BMRB 'update entry citation' 2013-09-19 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19473 'Sp140 PHD finger cis conformer' stop_ save_ ############################# # Citation for this entry # ############################# save_Sp140_PHD_finger _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of human Sp140 PHD finger: an atypical fold interacting with Pin1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24267382 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zucchelli Chiara . . 2 Tamburri Simone . . 3 Quilici Giacomo . . 4 Palagano Eleonora . . 5 Berardi Andrea . . 6 Saare Mario . . 7 Peterson Part . . 8 Bachi Angela . . 9 Musco Giovanna . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_name_full 'The FEBS journal' _Journal_volume 281 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 216 _Page_last 231 _Year 2014 _Details . loop_ _Keyword 'PHD finger' Sp140 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Sp140 PHD finger trans conformer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PHD finger' $Sp140_PHD_finger_trans_conformer ZN1 $entity_ZN ZN2 $entity_ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'binding to human PPIase PIN1' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Sp140_PHD_finger_trans_conformer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sp140_PHD_finger_trans_conformer _Molecular_mass . _Mol_thiol_state 'disulfide and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; GAMGMRNLDECEVCRDGGEL FCCDTCSRVFHEDCHIPPVE AERTPWNCIFCRMKES ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 MET 6 ARG 7 ASN 8 LEU 9 ASP 10 GLU 11 CYS 12 GLU 13 VAL 14 CYS 15 ARG 16 ASP 17 GLY 18 GLY 19 GLU 20 LEU 21 PHE 22 CYS 23 CYS 24 ASP 25 THR 26 CYS 27 SER 28 ARG 29 VAL 30 PHE 31 HIS 32 GLU 33 ASP 34 CYS 35 HIS 36 ILE 37 PRO 38 PRO 39 VAL 40 GLU 41 ALA 42 GLU 43 ARG 44 THR 45 PRO 46 TRP 47 ASN 48 CYS 49 ILE 50 PHE 51 CYS 52 ARG 53 MET 54 LYS 55 GLU 56 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 19473 Sp140_PHD_finger_cis_conformer 100.00 56 100.00 100.00 2.22e-32 PDB 2MD7 "Nmr Structure Of Human Sp140 Phd Finger Trans Conformer" 100.00 56 100.00 100.00 2.22e-32 PDB 2MD8 "Nmr Structure Of Sp140 Phd Finger Cis Conformer" 100.00 56 100.00 100.00 2.22e-32 DBJ BAG62830 "unnamed protein product [Homo sapiens]" 92.86 768 100.00 100.00 4.75e-28 GB AAB18617 "LYSP100-B [Homo sapiens]" 92.86 882 100.00 100.00 3.31e-28 GB AAC50817 "Sp140 protein [Homo sapiens]" 92.86 753 100.00 100.00 3.30e-28 GB AAI05744 "SP140 protein [Homo sapiens]" 92.86 807 100.00 100.00 3.62e-28 GB AAI05745 "SP140 protein [Homo sapiens]" 92.86 807 100.00 100.00 3.76e-28 GB AAI05961 "SP140 protein [Homo sapiens]" 92.86 840 100.00 100.00 3.31e-28 REF NP_001265380 "nuclear body protein SP140 isoform 3 [Homo sapiens]" 92.86 840 100.00 100.00 3.31e-28 REF NP_001265381 "nuclear body protein SP140 isoform 4 [Homo sapiens]" 92.86 807 100.00 100.00 3.58e-28 REF NP_001265382 "nuclear body protein SP140 isoform 5 [Homo sapiens]" 92.86 753 100.00 100.00 3.94e-28 REF NP_009168 "nuclear body protein SP140 isoform 1 [Homo sapiens]" 92.86 867 100.00 100.00 3.45e-28 REF XP_003274775 "PREDICTED: nuclear body protein SP140-like protein isoform X1 [Nomascus leucogenys]" 92.86 580 98.08 100.00 5.08e-28 SP Q13342 "RecName: Full=Nuclear body protein SP140; AltName: Full=Lymphoid-restricted homolog of Sp100; Short=LYSp100; AltName: Full=Nucl" 92.86 867 100.00 100.00 3.45e-28 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '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 $Sp140_PHD_finger_trans_conformer Human 9606 Eukaryota Metazoa Homo sapiens SP140 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 $Sp140_PHD_finger_trans_conformer 'recombinant technology' . Escherichia coli BL21(DE3) pETM11 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 $Sp140_PHD_finger_trans_conformer 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate buffer pH 6.3' 20 mM 'natural abundance' NaCl 150 mM 'natural abundance' DTT 4 mM 'natural abundance' ZnCl2 50 uM 'natural abundance' DSS 0.3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sp140_PHD_finger_trans_conformer 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate buffer pH 6.3' 20 mM 'natural abundance' NaCl 150 mM 'natural abundance' DTT 4 mM 'natural abundance' ZnCl2 50 uM 'natural abundance' DSS 0.3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sp140_PHD_finger_trans_conformer 1 mM '[U-100% 15N]' 'sodium phosphate buffer pH 6.3' 20 mM 'natural abundance' NaCl 150 mM 'natural abundance' DTT 4 mM 'natural abundance' ZnCl2 50 uM 'natural abundance' DSS 0.3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sp140_PHD_finger_trans_conformer 1 mM 'natural abundance' 'sodium phosphate buffer pH 6.3' 20 mM 'natural abundance' NaCl 150 mM 'natural abundance' DTT 4 mM 'natural abundance' ZnCl2 50 uM 'natural abundance' DSS 0.3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sp140_PHD_finger_trans_conformer 1 mM 'natural abundance' 'sodium phosphate buffer pH 6.3' 20 mM 'natural abundance' NaCl 150 mM 'natural abundance' DTT 4 mM 'natural abundance' ZnCl2 50 uM 'natural abundance' DSS 0.3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version . loop_ _Vendor _Address _Electronic_address 'T. Stevens, R. Fogh, W. Boucher, J. Ionides, C. Spronk' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_5 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_5 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_3 save_ save_3D_H(CCO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aliphatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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 pH 6.3 . pH temperature 298 . 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_4 $sample_5 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PHD finger' _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 GLY HA3 H 4.350 0.008 1 2 1 1 GLY C C 175.875 0.000 1 3 1 1 GLY CA C 56.247 0.064 1 4 2 2 ALA H H 8.413 0.002 1 5 2 2 ALA HA H 4.432 0.003 1 6 2 2 ALA HB H 1.467 0.006 1 7 2 2 ALA C C 177.917 0.000 1 8 2 2 ALA CA C 52.547 0.055 1 9 2 2 ALA CB C 19.509 0.032 1 10 2 2 ALA N N 126.844 0.031 1 11 3 3 MET H H 8.633 0.006 1 12 3 3 MET HA H 4.540 0.008 1 13 3 3 MET HB2 H 2.122 0.021 2 14 3 3 MET HB3 H 2.126 0.019 2 15 3 3 MET HG2 H 2.612 0.020 2 16 3 3 MET HG3 H 2.659 0.023 2 17 3 3 MET C C 176.819 0.000 1 18 3 3 MET CA C 55.634 0.024 1 19 3 3 MET CB C 32.623 0.033 1 20 3 3 MET N N 120.450 0.047 1 21 4 4 GLY H H 8.511 0.004 1 22 4 4 GLY HA2 H 3.991 0.007 2 23 4 4 GLY HA3 H 3.988 0.005 2 24 4 4 GLY C C 173.965 0.000 1 25 4 4 GLY CA C 45.425 0.022 1 26 4 4 GLY N N 110.698 0.079 1 27 5 5 MET H H 8.296 0.011 1 28 5 5 MET HA H 4.546 0.007 1 29 5 5 MET HB2 H 2.112 0.021 2 30 5 5 MET HB3 H 2.098 0.021 2 31 5 5 MET HG2 H 2.614 0.019 2 32 5 5 MET HG3 H 2.645 0.030 2 33 5 5 MET C C 176.221 0.000 1 34 5 5 MET CA C 55.554 0.109 1 35 5 5 MET CB C 32.968 0.063 1 36 5 5 MET N N 120.796 0.086 1 37 6 6 ARG H H 8.483 0.009 1 38 6 6 ARG HA H 4.443 0.007 1 39 6 6 ARG HB2 H 1.849 0.006 2 40 6 6 ARG HB3 H 1.845 0.005 2 41 6 6 ARG HG2 H 1.712 0.007 2 42 6 6 ARG HG3 H 1.711 0.003 2 43 6 6 ARG HD2 H 3.270 0.007 2 44 6 6 ARG HD3 H 3.270 0.008 2 45 6 6 ARG C C 175.812 0.000 1 46 6 6 ARG CA C 56.294 0.077 1 47 6 6 ARG CB C 31.036 0.023 1 48 6 6 ARG N N 122.905 0.074 1 49 7 7 ASN H H 8.653 0.005 1 50 7 7 ASN HA H 4.798 0.015 1 51 7 7 ASN HB2 H 2.722 0.017 2 52 7 7 ASN HB3 H 2.907 0.005 2 53 7 7 ASN HD21 H 7.650 0.012 1 54 7 7 ASN HD22 H 7.034 0.011 1 55 7 7 ASN C C 175.326 0.000 1 56 7 7 ASN CA C 52.922 0.033 1 57 7 7 ASN CB C 38.646 0.067 1 58 7 7 ASN N N 121.329 0.083 1 59 8 8 LEU H H 8.424 0.006 1 60 8 8 LEU HA H 4.179 0.011 1 61 8 8 LEU HB2 H 1.644 0.019 2 62 8 8 LEU HB3 H 1.603 0.026 2 63 8 8 LEU HG H 1.619 0.013 1 64 8 8 LEU HD1 H 0.840 0.018 2 65 8 8 LEU HD2 H 0.903 0.028 2 66 8 8 LEU C C 177.712 0.000 1 67 8 8 LEU CA C 56.239 0.015 1 68 8 8 LEU CB C 41.820 0.029 1 69 8 8 LEU N N 123.542 0.074 1 70 9 9 ASP H H 8.298 0.002 1 71 9 9 ASP HA H 4.507 0.004 1 72 9 9 ASP HB2 H 2.694 0.022 2 73 9 9 ASP HB3 H 2.709 0.019 2 74 9 9 ASP C C 176.739 0.000 1 75 9 9 ASP CA C 55.546 0.031 1 76 9 9 ASP CB C 40.862 0.027 1 77 9 9 ASP N N 119.812 0.118 1 78 10 10 GLU H H 7.859 0.014 1 79 10 10 GLU HA H 4.343 0.005 1 80 10 10 GLU HB2 H 2.185 0.021 2 81 10 10 GLU HB3 H 2.162 0.022 2 82 10 10 GLU HG2 H 1.902 0.006 2 83 10 10 GLU HG3 H 1.902 0.007 2 84 10 10 GLU C C 175.546 0.000 1 85 10 10 GLU CA C 56.161 0.074 1 86 10 10 GLU CB C 30.733 0.019 1 87 10 10 GLU N N 118.272 0.040 1 88 11 11 CYS H H 7.894 0.005 1 89 11 11 CYS HA H 4.615 0.010 1 90 11 11 CYS HB2 H 3.157 0.018 2 91 11 11 CYS HB3 H 2.969 0.013 2 92 11 11 CYS C C 176.541 0.000 1 93 11 11 CYS CA C 58.693 0.102 1 94 11 11 CYS CB C 29.238 0.047 1 95 11 11 CYS N N 123.189 0.085 1 96 12 12 GLU H H 9.514 0.011 1 97 12 12 GLU HA H 3.954 0.011 1 98 12 12 GLU HB2 H 2.123 0.018 2 99 12 12 GLU HB3 H 2.125 0.026 2 100 12 12 GLU HG2 H 2.405 0.020 2 101 12 12 GLU HG3 H 2.395 0.019 2 102 12 12 GLU C C 177.203 0.000 1 103 12 12 GLU CA C 59.482 0.040 1 104 12 12 GLU CB C 29.642 0.015 1 105 12 12 GLU N N 131.984 0.038 1 106 13 13 VAL H H 8.090 0.012 1 107 13 13 VAL HA H 3.753 0.008 1 108 13 13 VAL HB H 1.219 0.013 1 109 13 13 VAL HG1 H 0.401 0.003 2 110 13 13 VAL HG2 H 0.955 0.006 2 111 13 13 VAL C C 180.331 0.000 1 112 13 13 VAL CA C 66.056 0.010 1 113 13 13 VAL CB C 32.175 0.042 1 114 13 13 VAL N N 123.119 0.046 1 115 14 14 CYS H H 9.128 0.004 1 116 14 14 CYS HA H 4.209 0.005 1 117 14 14 CYS HB2 H 2.985 0.016 2 118 14 14 CYS HB3 H 3.183 0.018 2 119 14 14 CYS C C 179.874 0.000 1 120 14 14 CYS CA C 66.249 0.020 1 121 14 14 CYS CB C 28.837 0.071 1 122 14 14 CYS N N 125.667 0.037 1 123 15 15 ARG H H 8.074 0.009 1 124 15 15 ARG HA H 4.028 0.013 1 125 15 15 ARG HB2 H 2.031 0.008 2 126 15 15 ARG HB3 H 2.032 0.013 2 127 15 15 ARG HG2 H 1.645 0.008 2 128 15 15 ARG HG3 H 1.917 0.005 2 129 15 15 ARG HD2 H 3.287 0.018 2 130 15 15 ARG HD3 H 3.288 0.016 2 131 15 15 ARG C C 177.657 0.000 1 132 15 15 ARG CA C 59.665 0.026 1 133 15 15 ARG CB C 29.972 0.013 1 134 15 15 ARG N N 122.000 0.078 1 135 16 16 ASP H H 7.561 0.004 1 136 16 16 ASP HA H 4.823 0.010 1 137 16 16 ASP HB2 H 2.965 0.008 2 138 16 16 ASP HB3 H 2.740 0.009 2 139 16 16 ASP C C 176.502 0.000 1 140 16 16 ASP CA C 54.343 0.015 1 141 16 16 ASP CB C 40.756 0.011 1 142 16 16 ASP N N 117.958 0.022 1 143 17 17 GLY H H 7.933 0.007 1 144 17 17 GLY HA2 H 4.266 0.012 2 145 17 17 GLY HA3 H 3.856 0.017 2 146 17 17 GLY C C 175.569 0.000 1 147 17 17 GLY CA C 45.672 0.006 1 148 17 17 GLY N N 108.518 0.045 1 149 18 18 GLY H H 8.548 0.003 1 150 18 18 GLY HA2 H 3.420 0.013 2 151 18 18 GLY HA3 H 4.085 0.011 2 152 18 18 GLY C C 173.675 0.000 1 153 18 18 GLY CA C 45.785 0.009 1 154 18 18 GLY N N 110.087 0.038 1 155 19 19 GLU H H 8.733 0.005 1 156 19 19 GLU HA H 4.158 0.004 1 157 19 19 GLU HB2 H 1.920 0.011 2 158 19 19 GLU HB3 H 1.646 0.009 2 159 19 19 GLU HG2 H 2.167 0.004 2 160 19 19 GLU HG3 H 2.167 0.004 2 161 19 19 GLU C C 176.228 0.000 1 162 19 19 GLU CA C 56.979 0.024 1 163 19 19 GLU CB C 31.342 0.029 1 164 19 19 GLU N N 125.025 0.042 1 165 20 20 LEU H H 8.533 0.007 1 166 20 20 LEU HA H 4.494 0.010 1 167 20 20 LEU HB2 H 1.273 0.010 2 168 20 20 LEU HB3 H 1.652 0.008 2 169 20 20 LEU HG H 1.266 0.015 1 170 20 20 LEU HD1 H 0.016 0.008 2 171 20 20 LEU HD2 H 0.655 0.005 2 172 20 20 LEU C C 176.681 0.000 1 173 20 20 LEU CA C 53.345 0.031 1 174 20 20 LEU CB C 45.832 0.027 1 175 20 20 LEU N N 124.736 0.091 1 176 21 21 PHE H H 8.764 0.002 1 177 21 21 PHE HA H 4.769 0.012 1 178 21 21 PHE HB2 H 2.678 0.006 2 179 21 21 PHE HB3 H 3.572 0.009 2 180 21 21 PHE HD1 H 7.163 0.016 3 181 21 21 PHE HD2 H 7.163 0.016 3 182 21 21 PHE HE1 H 7.240 0.030 3 183 21 21 PHE HE2 H 7.240 0.030 3 184 21 21 PHE HZ H 7.302 0.022 1 185 21 21 PHE C C 174.253 0.000 1 186 21 21 PHE CA C 57.569 0.056 1 187 21 21 PHE CB C 38.386 0.041 1 188 21 21 PHE N N 122.602 0.038 1 189 22 22 CYS H H 6.850 0.003 1 190 22 22 CYS HA H 5.993 0.008 1 191 22 22 CYS HB2 H 4.257 0.009 2 192 22 22 CYS HB3 H 2.669 0.010 2 193 22 22 CYS C C 173.584 0.000 1 194 22 22 CYS CA C 52.441 0.054 1 195 22 22 CYS CB C 50.915 0.038 1 196 22 22 CYS N N 113.955 0.049 1 197 23 23 CYS H H 9.573 0.004 1 198 23 23 CYS HA H 4.958 0.006 1 199 23 23 CYS HB2 H 3.186 0.020 2 200 23 23 CYS HB3 H 3.607 0.004 2 201 23 23 CYS C C 175.485 0.000 1 202 23 23 CYS CA C 58.336 0.030 1 203 23 23 CYS CB C 31.086 0.043 1 204 23 23 CYS N N 119.842 0.038 1 205 24 24 ASP H H 8.924 0.005 1 206 24 24 ASP HA H 4.345 0.004 1 207 24 24 ASP HB2 H 2.779 0.010 2 208 24 24 ASP HB3 H 2.790 0.010 2 209 24 24 ASP C C 178.262 0.000 1 210 24 24 ASP CA C 58.123 0.013 1 211 24 24 ASP CB C 41.003 0.027 1 212 24 24 ASP N N 120.211 0.035 1 213 25 25 THR H H 8.262 0.005 1 214 25 25 THR HA H 4.047 0.009 1 215 25 25 THR HB H 4.431 0.004 1 216 25 25 THR HG2 H 1.270 0.003 1 217 25 25 THR C C 177.392 0.000 1 218 25 25 THR CA C 66.749 0.025 1 219 25 25 THR CB C 68.596 0.021 1 220 25 25 THR N N 116.939 0.046 1 221 26 26 CYS H H 9.037 0.005 1 222 26 26 CYS HA H 3.962 0.007 1 223 26 26 CYS HB2 H 3.267 0.016 2 224 26 26 CYS HB3 H 3.283 0.015 2 225 26 26 CYS C C 177.812 0.000 1 226 26 26 CYS CA C 65.189 0.014 1 227 26 26 CYS CB C 30.514 0.030 1 228 26 26 CYS N N 127.683 0.037 1 229 27 27 SER H H 8.739 0.004 1 230 27 27 SER HA H 4.332 0.009 1 231 27 27 SER HB2 H 3.979 0.014 2 232 27 27 SER HB3 H 3.979 0.012 2 233 27 27 SER C C 174.886 0.000 1 234 27 27 SER CA C 61.518 0.016 1 235 27 27 SER CB C 63.230 0.010 1 236 27 27 SER N N 113.442 0.050 1 237 28 28 ARG H H 7.167 0.006 1 238 28 28 ARG HA H 4.413 0.016 1 239 28 28 ARG HB2 H 1.933 0.007 2 240 28 28 ARG HB3 H 1.932 0.008 2 241 28 28 ARG HG2 H 1.730 0.003 2 242 28 28 ARG HG3 H 1.727 0.007 2 243 28 28 ARG HD2 H 3.258 0.008 2 244 28 28 ARG HD3 H 3.263 0.009 2 245 28 28 ARG C C 177.480 0.000 1 246 28 28 ARG CA C 57.562 0.035 1 247 28 28 ARG CB C 30.619 0.015 1 248 28 28 ARG N N 116.960 0.103 1 249 29 29 VAL H H 7.180 0.011 1 250 29 29 VAL HA H 3.952 0.004 1 251 29 29 VAL HB H 1.500 0.006 1 252 29 29 VAL HG1 H 0.668 0.006 2 253 29 29 VAL HG2 H 0.213 0.004 2 254 29 29 VAL C C 176.045 0.000 1 255 29 29 VAL CA C 63.873 0.033 1 256 29 29 VAL CB C 33.379 0.064 1 257 29 29 VAL N N 117.398 0.084 1 258 30 30 PHE H H 8.195 0.005 1 259 30 30 PHE HA H 5.168 0.008 1 260 30 30 PHE HB2 H 2.550 0.011 2 261 30 30 PHE HB3 H 3.147 0.012 2 262 30 30 PHE HD1 H 6.838 0.007 3 263 30 30 PHE HD2 H 6.838 0.007 3 264 30 30 PHE HE1 H 7.152 0.013 3 265 30 30 PHE HE2 H 7.152 0.013 3 266 30 30 PHE HZ H 7.121 0.008 1 267 30 30 PHE C C 176.539 0.000 1 268 30 30 PHE CA C 54.782 0.039 1 269 30 30 PHE CB C 39.442 0.051 1 270 30 30 PHE N N 123.330 0.036 1 271 31 31 HIS H H 7.684 0.005 1 272 31 31 HIS HA H 3.734 0.006 1 273 31 31 HIS HB2 H 3.148 0.006 2 274 31 31 HIS HB3 H 3.494 0.007 2 275 31 31 HIS HD1 H 11.623 0.003 1 276 31 31 HIS HD2 H 7.195 0.011 1 277 31 31 HIS HE1 H 7.674 0.004 1 278 31 31 HIS C C 176.486 0.000 1 279 31 31 HIS CA C 63.361 0.039 1 280 31 31 HIS CB C 29.467 0.030 1 281 31 31 HIS N N 119.892 0.029 1 282 32 32 GLU H H 8.765 0.002 1 283 32 32 GLU HA H 4.187 0.006 1 284 32 32 GLU HB2 H 2.213 0.014 2 285 32 32 GLU HB3 H 2.234 0.013 2 286 32 32 GLU HG2 H 2.563 0.011 2 287 32 32 GLU HG3 H 2.564 0.009 2 288 32 32 GLU C C 180.770 0.000 1 289 32 32 GLU CA C 60.722 0.057 1 290 32 32 GLU CB C 29.253 0.002 1 291 32 32 GLU N N 114.056 0.048 1 292 33 33 ASP H H 8.357 0.008 1 293 33 33 ASP HA H 4.683 0.009 1 294 33 33 ASP HB2 H 2.885 0.021 2 295 33 33 ASP HB3 H 2.925 0.025 2 296 33 33 ASP C C 178.865 0.000 1 297 33 33 ASP CA C 56.896 0.035 1 298 33 33 ASP CB C 41.271 0.025 1 299 33 33 ASP N N 120.376 0.068 1 300 34 34 CYS H H 8.281 0.002 1 301 34 34 CYS HA H 4.563 0.010 1 302 34 34 CYS HB2 H 2.640 0.012 2 303 34 34 CYS HB3 H 3.294 0.010 2 304 34 34 CYS C C 174.431 0.000 1 305 34 34 CYS CA C 59.183 0.061 1 306 34 34 CYS CB C 42.809 0.060 1 307 34 34 CYS N N 116.785 0.047 1 308 35 35 HIS H H 7.736 0.005 1 309 35 35 HIS HA H 5.297 0.009 1 310 35 35 HIS HB2 H 3.375 0.007 2 311 35 35 HIS HB3 H 3.585 0.005 2 312 35 35 HIS HD1 H 11.401 0.006 1 313 35 35 HIS HD2 H 6.837 0.010 1 314 35 35 HIS HE1 H 7.902 0.008 1 315 35 35 HIS C C 174.507 0.000 1 316 35 35 HIS CA C 56.309 0.059 1 317 35 35 HIS CB C 30.007 0.039 1 318 35 35 HIS N N 117.514 0.035 1 319 36 36 ILE H H 7.721 0.006 1 320 36 36 ILE HA H 4.541 0.011 1 321 36 36 ILE HB H 2.143 0.004 1 322 36 36 ILE HG12 H 1.797 0.012 2 323 36 36 ILE HG13 H 1.324 0.012 2 324 36 36 ILE HG2 H 0.940 0.016 1 325 36 36 ILE HD1 H 0.996 0.013 1 326 36 36 ILE CA C 58.841 0.147 1 327 36 36 ILE CB C 37.800 0.021 1 328 36 36 ILE N N 125.647 0.076 1 329 37 37 PRO HA H 4.996 0.004 1 330 37 37 PRO HB2 H 2.486 0.006 2 331 37 37 PRO HB3 H 2.011 0.004 2 332 37 37 PRO HG2 H 2.026 0.006 2 333 37 37 PRO HG3 H 1.888 0.011 2 334 37 37 PRO HD2 H 3.677 0.032 2 335 37 37 PRO HD3 H 3.608 0.024 2 336 37 37 PRO CA C 63.247 0.048 1 337 37 37 PRO CB C 35.070 0.030 1 338 38 38 PRO HA H 4.427 0.005 1 339 38 38 PRO HB2 H 2.157 0.002 2 340 38 38 PRO HB3 H 2.157 0.003 2 341 38 38 PRO HG2 H 1.798 0.014 2 342 38 38 PRO HG3 H 1.827 0.015 2 343 38 38 PRO HD2 H 3.058 0.006 2 344 38 38 PRO HD3 H 2.884 0.016 2 345 38 38 PRO C C 177.005 0.000 1 346 38 38 PRO CA C 61.854 0.020 1 347 38 38 PRO CB C 32.188 0.021 1 348 39 39 VAL H H 8.300 0.011 1 349 39 39 VAL HA H 3.988 0.005 1 350 39 39 VAL HB H 2.140 0.009 1 351 39 39 VAL HG1 H 0.984 0.007 2 352 39 39 VAL HG2 H 0.983 0.007 2 353 39 39 VAL C C 176.915 0.000 1 354 39 39 VAL CA C 63.092 0.036 1 355 39 39 VAL CB C 31.948 0.098 1 356 39 39 VAL N N 120.124 0.097 1 357 40 40 GLU H H 8.450 0.013 1 358 40 40 GLU HA H 4.139 0.011 1 359 40 40 GLU HB2 H 2.033 0.024 2 360 40 40 GLU HB3 H 2.022 0.018 2 361 40 40 GLU HG2 H 2.271 0.003 2 362 40 40 GLU HG3 H 2.276 0.000 2 363 40 40 GLU C C 176.909 0.000 1 364 40 40 GLU CA C 57.652 0.029 1 365 40 40 GLU CB C 29.751 0.102 1 366 40 40 GLU N N 123.144 0.108 1 367 41 41 ALA H H 8.317 0.012 1 368 41 41 ALA HA H 4.215 0.002 1 369 41 41 ALA HB H 1.430 0.004 1 370 41 41 ALA C C 177.980 0.000 1 371 41 41 ALA CA C 53.549 0.039 1 372 41 41 ALA CB C 19.117 0.044 1 373 41 41 ALA N N 123.246 0.094 1 374 42 42 GLU H H 8.217 0.003 1 375 42 42 GLU HA H 4.339 0.009 1 376 42 42 GLU HB2 H 1.920 0.025 2 377 42 42 GLU HB3 H 1.932 0.010 2 378 42 42 GLU HG2 H 2.231 0.008 2 379 42 42 GLU HG3 H 2.231 0.009 2 380 42 42 GLU C C 176.299 0.000 1 381 42 42 GLU CA C 56.201 0.059 1 382 42 42 GLU CB C 30.193 0.009 1 383 42 42 GLU N N 117.800 0.062 1 384 43 43 ARG H H 8.098 0.017 1 385 43 43 ARG HA H 4.356 0.010 1 386 43 43 ARG HB2 H 1.897 0.025 2 387 43 43 ARG HB3 H 1.819 0.016 2 388 43 43 ARG HG2 H 1.655 0.022 2 389 43 43 ARG HG3 H 1.608 0.015 2 390 43 43 ARG HD2 H 3.231 0.003 2 391 43 43 ARG HD3 H 3.229 0.004 2 392 43 43 ARG C C 176.096 0.000 1 393 43 43 ARG CA C 56.358 0.019 1 394 43 43 ARG CB C 30.335 0.071 1 395 43 43 ARG N N 121.982 0.059 1 396 44 44 THR H H 8.129 0.004 1 397 44 44 THR HA H 4.567 0.007 1 398 44 44 THR HB H 3.776 0.016 1 399 44 44 THR HG2 H 1.174 0.008 1 400 44 44 THR CA C 59.197 0.023 1 401 44 44 THR CB C 69.627 0.030 1 402 44 44 THR N N 116.808 0.052 1 403 45 45 PRO HA H 4.362 0.007 1 404 45 45 PRO HB2 H 2.213 0.016 2 405 45 45 PRO HB3 H 1.713 0.007 2 406 45 45 PRO HG2 H 1.894 0.012 2 407 45 45 PRO HG3 H 1.886 0.013 2 408 45 45 PRO HD2 H 3.316 0.017 2 409 45 45 PRO HD3 H 3.713 0.011 2 410 45 45 PRO C C 177.594 0.000 1 411 45 45 PRO CA C 63.849 0.016 1 412 45 45 PRO CB C 31.608 0.027 1 413 46 46 TRP H H 7.553 0.012 1 414 46 46 TRP HA H 4.699 0.008 1 415 46 46 TRP HB2 H 3.350 0.014 2 416 46 46 TRP HB3 H 3.362 0.015 2 417 46 46 TRP HD1 H 7.296 0.020 1 418 46 46 TRP HE1 H 10.310 0.003 1 419 46 46 TRP HE3 H 7.624 0.004 1 420 46 46 TRP HZ2 H 7.523 0.007 1 421 46 46 TRP HZ3 H 7.195 0.005 1 422 46 46 TRP HH2 H 7.228 0.004 1 423 46 46 TRP C C 175.728 0.000 1 424 46 46 TRP CA C 57.098 0.031 1 425 46 46 TRP CB C 29.161 0.037 1 426 46 46 TRP N N 117.832 0.075 1 427 47 47 ASN H H 7.897 0.007 1 428 47 47 ASN HA H 4.605 0.007 1 429 47 47 ASN HB2 H 2.811 0.013 2 430 47 47 ASN HB3 H 2.650 0.011 2 431 47 47 ASN HD21 H 6.978 0.014 1 432 47 47 ASN HD22 H 7.594 0.018 1 433 47 47 ASN C C 175.760 0.000 1 434 47 47 ASN CA C 53.345 0.030 1 435 47 47 ASN CB C 39.637 0.018 1 436 47 47 ASN N N 120.460 0.060 1 437 48 48 CYS H H 7.989 0.012 1 438 48 48 CYS HA H 4.742 0.008 1 439 48 48 CYS HB2 H 3.094 0.014 2 440 48 48 CYS HB3 H 3.184 0.020 2 441 48 48 CYS C C 176.395 0.000 1 442 48 48 CYS CA C 58.906 0.058 1 443 48 48 CYS CB C 30.932 0.011 1 444 48 48 CYS N N 122.391 0.104 1 445 49 49 ILE H H 8.145 0.006 1 446 49 49 ILE HA H 3.833 0.006 1 447 49 49 ILE HB H 1.629 0.007 1 448 49 49 ILE HG13 H 1.170 0.007 1 449 49 49 ILE HG2 H 0.647 0.004 1 450 49 49 ILE HD1 H 0.807 0.007 1 451 49 49 ILE C C 176.479 0.000 1 452 49 49 ILE CA C 64.706 0.042 1 453 49 49 ILE CB C 39.050 0.026 1 454 49 49 ILE N N 125.759 0.042 1 455 50 50 PHE H H 8.438 0.002 1 456 50 50 PHE HA H 4.610 0.014 1 457 50 50 PHE HB2 H 3.570 0.007 2 458 50 50 PHE HB3 H 3.234 0.017 2 459 50 50 PHE HD1 H 7.183 0.012 3 460 50 50 PHE HD2 H 7.183 0.012 3 461 50 50 PHE HE1 H 7.055 0.012 3 462 50 50 PHE HE2 H 7.055 0.012 3 463 50 50 PHE HZ H 7.055 0.014 1 464 50 50 PHE C C 178.199 0.000 1 465 50 50 PHE CA C 61.091 0.059 1 466 50 50 PHE CB C 41.681 0.025 1 467 50 50 PHE N N 121.788 0.055 1 468 51 51 CYS H H 8.708 0.005 1 469 51 51 CYS HA H 4.364 0.011 1 470 51 51 CYS HB2 H 3.014 0.025 2 471 51 51 CYS HB3 H 3.030 0.019 2 472 51 51 CYS C C 176.938 0.000 1 473 51 51 CYS CA C 63.792 0.072 1 474 51 51 CYS CB C 30.825 0.004 1 475 51 51 CYS N N 125.111 0.037 1 476 52 52 ARG H H 7.942 0.004 1 477 52 52 ARG HA H 4.159 0.008 1 478 52 52 ARG HB2 H 1.802 0.001 2 479 52 52 ARG HB3 H 1.808 0.012 2 480 52 52 ARG HG2 H 1.482 0.008 2 481 52 52 ARG HG3 H 1.481 0.008 2 482 52 52 ARG HD2 H 3.031 0.003 2 483 52 52 ARG HD3 H 3.030 0.005 2 484 52 52 ARG C C 176.497 0.000 1 485 52 52 ARG CA C 56.932 0.022 1 486 52 52 ARG CB C 29.460 0.034 1 487 52 52 ARG N N 117.942 0.038 1 488 53 53 MET H H 7.846 0.004 1 489 53 53 MET HA H 4.386 0.018 1 490 53 53 MET HB2 H 2.548 0.002 2 491 53 53 MET HB3 H 2.650 0.006 2 492 53 53 MET HG2 H 2.079 0.018 2 493 53 53 MET HG3 H 2.141 0.016 2 494 53 53 MET CA C 56.025 0.033 1 495 53 53 MET CB C 32.662 0.011 1 496 53 53 MET N N 119.526 0.042 1 497 54 54 LYS H H 8.038 0.016 1 498 54 54 LYS HA H 4.419 0.019 1 499 54 54 LYS HB2 H 1.964 0.017 2 500 54 54 LYS HB3 H 1.892 0.017 2 501 54 54 LYS HG2 H 1.555 0.018 2 502 54 54 LYS HG3 H 1.528 0.015 2 503 54 54 LYS HD3 H 1.785 0.014 1 504 54 54 LYS HE3 H 3.071 0.009 1 505 54 54 LYS C C 176.509 0.000 1 506 54 54 LYS CA C 56.526 0.153 1 507 54 54 LYS CB C 33.308 0.024 1 508 54 54 LYS N N 121.910 0.083 1 509 55 55 GLU H H 8.379 0.015 1 510 55 55 GLU HA H 4.400 0.016 1 511 55 55 GLU HB2 H 2.013 0.006 2 512 55 55 GLU HB3 H 2.181 0.009 2 513 55 55 GLU HG2 H 2.365 0.008 2 514 55 55 GLU HG3 H 2.348 0.018 2 515 55 55 GLU C C 175.746 0.000 1 516 55 55 GLU CA C 56.634 0.112 1 517 55 55 GLU CB C 30.451 0.057 1 518 55 55 GLU N N 122.834 0.071 1 519 56 56 SER H H 8.014 0.014 1 520 56 56 SER HA H 4.323 0.004 1 521 56 56 SER HB3 H 3.916 0.008 1 522 56 56 SER CA C 60.049 0.032 1 523 56 56 SER CB C 64.807 0.005 1 524 56 56 SER N N 122.853 0.070 1 stop_ save_