data_19473 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for Sp140 PHD finger cis conformer ; _BMRB_accession_number 19473 _BMRB_flat_file_name bmr19473.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" 318 "13C chemical shifts" 159 "15N chemical shifts" 53 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 19472 'Sp140 PHD finger trans 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 'cis conformer' 'PHD finger' Sp140 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Sp140 PHD finger cis conformer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PHD finger' $Sp140_PHD_finger_cis_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_cis_conformer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sp140_PHD_finger_cis_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 19472 Sp140_PHD_finger_trans_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_cis_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_cis_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_cis_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_cis_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_cis_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_cis_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_cis_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_3 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 4.366 0.002 1 2 1 1 GLY C C 175.865 0.000 1 3 1 1 GLY CA C 56.247 0.064 1 4 2 2 ALA H H 8.412 0.002 1 5 2 2 ALA HA H 4.369 0.012 1 6 2 2 ALA HB H 1.461 0.008 1 7 2 2 ALA C C 177.984 0.000 1 8 2 2 ALA CA C 52.532 0.056 1 9 2 2 ALA CB C 19.489 0.034 1 10 2 2 ALA N N 126.848 0.032 1 11 3 3 MET H H 8.580 0.002 1 12 3 3 MET HA H 4.532 0.012 1 13 3 3 MET HB2 H 2.103 0.034 2 14 3 3 MET HB3 H 2.091 0.024 2 15 3 3 MET HG2 H 2.651 0.022 2 16 3 3 MET HG3 H 2.605 0.012 2 17 3 3 MET C C 176.901 0.000 1 18 3 3 MET CA C 55.644 0.033 1 19 3 3 MET CB C 32.952 0.057 1 20 3 3 MET N N 120.481 0.098 1 21 4 4 GLY H H 8.559 0.004 1 22 4 4 GLY HA2 H 3.994 0.011 2 23 4 4 GLY HA3 H 3.985 0.005 2 24 4 4 GLY C C 174.026 0.000 1 25 4 4 GLY CA C 45.304 0.014 1 26 4 4 GLY N N 110.838 0.022 1 27 5 5 MET H H 8.277 0.003 1 28 5 5 MET HA H 4.545 0.005 1 29 5 5 MET HB2 H 2.079 0.010 2 30 5 5 MET HB3 H 2.130 0.012 2 31 5 5 MET HG2 H 2.655 0.015 2 32 5 5 MET HG3 H 2.611 0.011 2 33 5 5 MET C C 176.221 0.000 1 34 5 5 MET CA C 55.410 0.015 1 35 5 5 MET CB C 32.973 0.019 1 36 5 5 MET N N 120.597 0.021 1 37 6 6 ARG H H 8.488 0.004 1 38 6 6 ARG HA H 4.439 0.008 1 39 6 6 ARG HB2 H 1.846 0.006 2 40 6 6 ARG HB3 H 1.847 0.007 2 41 6 6 ARG HG2 H 1.724 0.012 2 42 6 6 ARG HG3 H 1.719 0.014 2 43 6 6 ARG HD2 H 3.266 0.007 2 44 6 6 ARG HD3 H 3.267 0.007 2 45 6 6 ARG C C 175.812 0.000 1 46 6 6 ARG CA C 56.321 0.048 1 47 6 6 ARG CB C 31.036 0.030 1 48 6 6 ARG N N 122.923 0.079 1 49 7 7 ASN H H 8.655 0.005 1 50 7 7 ASN HA H 4.806 0.013 1 51 7 7 ASN HB2 H 2.726 0.011 2 52 7 7 ASN HB3 H 2.906 0.006 2 53 7 7 ASN HD21 H 7.030 0.004 1 54 7 7 ASN HD22 H 7.644 0.001 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 38.658 0.031 1 58 7 7 ASN N N 121.334 0.080 1 59 8 8 LEU H H 8.424 0.003 1 60 8 8 LEU HA H 4.179 0.010 1 61 8 8 LEU HB2 H 1.649 0.017 2 62 8 8 LEU HB3 H 1.610 0.027 2 63 8 8 LEU HG H 1.617 0.013 1 64 8 8 LEU HD1 H 0.834 0.013 2 65 8 8 LEU HD2 H 0.914 0.009 2 66 8 8 LEU CA C 56.236 0.018 1 67 8 8 LEU CB C 41.820 0.029 1 68 8 8 LEU N N 123.548 0.057 1 69 9 9 ASP H H 8.299 0.002 1 70 9 9 ASP HA H 4.505 0.007 1 71 9 9 ASP HB2 H 2.685 0.010 2 72 9 9 ASP HB3 H 2.694 0.011 2 73 9 9 ASP C C 176.739 0.000 1 74 9 9 ASP CA C 55.550 0.035 1 75 9 9 ASP CB C 40.864 0.019 1 76 9 9 ASP N N 119.761 0.033 1 77 10 10 GLU H H 7.856 0.005 1 78 10 10 GLU HA H 4.350 0.011 1 79 10 10 GLU HB2 H 2.161 0.016 2 80 10 10 GLU HB3 H 2.148 0.011 2 81 10 10 GLU HG2 H 1.904 0.004 2 82 10 10 GLU HG3 H 1.902 0.006 2 83 10 10 GLU C C 175.546 0.000 1 84 10 10 GLU CA C 56.141 0.021 1 85 10 10 GLU CB C 30.733 0.019 1 86 10 10 GLU N N 118.270 0.030 1 87 11 11 CYS H H 7.895 0.006 1 88 11 11 CYS HA H 4.616 0.004 1 89 11 11 CYS HB2 H 3.159 0.010 2 90 11 11 CYS HB3 H 2.974 0.007 2 91 11 11 CYS C C 176.541 0.000 1 92 11 11 CYS CA C 58.652 0.021 1 93 11 11 CYS CB C 29.237 0.044 1 94 11 11 CYS N N 123.172 0.043 1 95 12 12 GLU H H 9.516 0.003 1 96 12 12 GLU HA H 3.951 0.004 1 97 12 12 GLU HB2 H 2.132 0.014 2 98 12 12 GLU HB3 H 2.121 0.013 2 99 12 12 GLU HG2 H 2.383 0.011 2 100 12 12 GLU HG3 H 2.420 0.015 2 101 12 12 GLU C C 177.203 0.000 1 102 12 12 GLU CA C 59.486 0.039 1 103 12 12 GLU CB C 29.641 0.021 1 104 12 12 GLU N N 131.989 0.041 1 105 13 13 VAL H H 8.091 0.004 1 106 13 13 VAL HA H 3.753 0.008 1 107 13 13 VAL HB H 1.219 0.011 1 108 13 13 VAL HG1 H 0.955 0.005 2 109 13 13 VAL HG2 H 0.401 0.003 2 110 13 13 VAL C C 180.331 0.000 1 111 13 13 VAL CA C 66.055 0.014 1 112 13 13 VAL CB C 32.170 0.042 1 113 13 13 VAL N N 123.125 0.018 1 114 14 14 CYS H H 9.127 0.002 1 115 14 14 CYS HA H 4.208 0.005 1 116 14 14 CYS HB2 H 3.177 0.009 2 117 14 14 CYS HB3 H 2.992 0.013 2 118 14 14 CYS C C 179.874 0.000 1 119 14 14 CYS CA C 66.240 0.030 1 120 14 14 CYS CB C 28.719 0.056 1 121 14 14 CYS N N 125.679 0.026 1 122 15 15 ARG H H 8.074 0.004 1 123 15 15 ARG HA H 4.027 0.011 1 124 15 15 ARG HB2 H 2.029 0.007 2 125 15 15 ARG HB3 H 2.029 0.006 2 126 15 15 ARG HG2 H 1.648 0.007 2 127 15 15 ARG HG3 H 1.916 0.006 2 128 15 15 ARG HD2 H 3.287 0.017 2 129 15 15 ARG HD3 H 3.287 0.015 2 130 15 15 ARG HE H 7.389 0.002 1 131 15 15 ARG C C 177.657 0.000 1 132 15 15 ARG CA C 59.669 0.026 1 133 15 15 ARG CB C 29.972 0.013 1 134 15 15 ARG N N 122.006 0.073 1 135 15 15 ARG NE N 85.195 0.024 1 136 16 16 ASP H H 7.562 0.005 1 137 16 16 ASP HA H 4.823 0.010 1 138 16 16 ASP HB2 H 2.740 0.006 2 139 16 16 ASP HB3 H 2.963 0.010 2 140 16 16 ASP C C 176.502 0.000 1 141 16 16 ASP CA C 54.349 0.021 1 142 16 16 ASP CB C 40.757 0.012 1 143 16 16 ASP N N 117.964 0.025 1 144 17 17 GLY H H 7.933 0.007 1 145 17 17 GLY HA2 H 3.856 0.014 2 146 17 17 GLY HA3 H 4.268 0.003 2 147 17 17 GLY C C 175.569 0.000 1 148 17 17 GLY CA C 45.673 0.007 1 149 17 17 GLY N N 108.524 0.049 1 150 18 18 GLY H H 8.548 0.003 1 151 18 18 GLY HA2 H 4.084 0.003 2 152 18 18 GLY HA3 H 3.424 0.006 2 153 18 18 GLY C C 173.675 0.000 1 154 18 18 GLY CA C 45.786 0.010 1 155 18 18 GLY N N 110.089 0.042 1 156 19 19 GLU H H 8.734 0.002 1 157 19 19 GLU HA H 4.157 0.003 1 158 19 19 GLU HB2 H 1.644 0.006 2 159 19 19 GLU HB3 H 1.920 0.005 2 160 19 19 GLU HG2 H 2.166 0.004 2 161 19 19 GLU HG3 H 1.916 0.004 2 162 19 19 GLU C C 176.228 0.000 1 163 19 19 GLU CA C 56.982 0.012 1 164 19 19 GLU CB C 31.338 0.031 1 165 19 19 GLU N N 125.040 0.049 1 166 20 20 LEU H H 8.532 0.007 1 167 20 20 LEU HA H 4.498 0.006 1 168 20 20 LEU HB2 H 1.658 0.006 2 169 20 20 LEU HB3 H 1.333 0.015 2 170 20 20 LEU HG H 1.299 0.021 1 171 20 20 LEU HD1 H 0.651 0.004 2 172 20 20 LEU HD2 H 0.087 0.009 2 173 20 20 LEU C C 176.799 0.000 1 174 20 20 LEU CA C 53.358 0.041 1 175 20 20 LEU CB C 45.743 0.028 1 176 20 20 LEU N N 124.732 0.057 1 177 21 21 PHE H H 8.833 0.004 1 178 21 21 PHE HA H 4.647 0.006 1 179 21 21 PHE HB2 H 3.522 0.017 2 180 21 21 PHE HB3 H 2.680 0.002 2 181 21 21 PHE HD1 H 7.105 0.011 3 182 21 21 PHE HD2 H 7.105 0.011 3 183 21 21 PHE HE1 H 7.336 0.004 3 184 21 21 PHE HE2 H 7.336 0.004 3 185 21 21 PHE HZ H 7.245 0.012 1 186 21 21 PHE C C 173.681 0.000 1 187 21 21 PHE CA C 57.733 0.064 1 188 21 21 PHE CB C 38.281 0.016 1 189 21 21 PHE N N 123.079 0.045 1 190 22 22 CYS H H 6.899 0.003 1 191 22 22 CYS HA H 6.050 0.010 1 192 22 22 CYS HB2 H 4.274 0.009 2 193 22 22 CYS HB3 H 2.670 0.008 2 194 22 22 CYS C C 173.741 0.000 1 195 22 22 CYS CA C 52.376 0.004 1 196 22 22 CYS CB C 50.955 0.024 1 197 22 22 CYS N N 113.568 0.041 1 198 23 23 CYS H H 9.642 0.004 1 199 23 23 CYS HA H 5.060 0.008 1 200 23 23 CYS HB2 H 3.254 0.007 2 201 23 23 CYS HB3 H 3.677 0.008 2 202 23 23 CYS C C 175.487 0.000 1 203 23 23 CYS CA C 58.376 0.022 1 204 23 23 CYS CB C 31.383 0.017 1 205 23 23 CYS N N 119.782 0.021 1 206 24 24 ASP H H 8.949 0.009 1 207 24 24 ASP HA H 4.349 0.011 1 208 24 24 ASP HB2 H 2.782 0.013 2 209 24 24 ASP HB3 H 2.793 0.010 2 210 24 24 ASP C C 178.262 0.000 1 211 24 24 ASP CA C 58.127 0.015 1 212 24 24 ASP CB C 40.996 0.024 1 213 24 24 ASP N N 120.166 0.026 1 214 25 25 THR H H 8.261 0.003 1 215 25 25 THR HA H 4.048 0.001 1 216 25 25 THR HB H 4.431 0.005 1 217 25 25 THR HG2 H 1.271 0.002 1 218 25 25 THR C C 177.392 0.000 1 219 25 25 THR CA C 66.751 0.023 1 220 25 25 THR CB C 68.592 0.021 1 221 25 25 THR N N 116.950 0.033 1 222 26 26 CYS H H 9.039 0.008 1 223 26 26 CYS HA H 3.966 0.005 1 224 26 26 CYS HB2 H 3.284 0.014 2 225 26 26 CYS HB3 H 3.263 0.010 2 226 26 26 CYS C C 177.812 0.000 1 227 26 26 CYS CA C 65.183 0.023 1 228 26 26 CYS CB C 30.515 0.031 1 229 26 26 CYS N N 127.681 0.038 1 230 27 27 SER H H 8.739 0.003 1 231 27 27 SER HA H 4.334 0.007 1 232 27 27 SER HB2 H 3.982 0.007 2 233 27 27 SER HB3 H 3.980 0.007 2 234 27 27 SER C C 174.886 0.000 1 235 27 27 SER CA C 61.525 0.018 1 236 27 27 SER CB C 63.240 0.015 1 237 27 27 SER N N 113.441 0.051 1 238 28 28 ARG H H 7.165 0.004 1 239 28 28 ARG HA H 4.420 0.008 1 240 28 28 ARG HB2 H 1.930 0.009 2 241 28 28 ARG HB3 H 2.038 0.002 2 242 28 28 ARG HG2 H 1.730 0.002 2 243 28 28 ARG HG3 H 1.730 0.009 2 244 28 28 ARG HD2 H 3.267 0.009 2 245 28 28 ARG HD3 H 3.265 0.010 2 246 28 28 ARG C C 177.480 0.000 1 247 28 28 ARG CA C 57.562 0.027 1 248 28 28 ARG CB C 30.618 0.020 1 249 28 28 ARG N N 116.951 0.072 1 250 29 29 VAL H H 7.180 0.004 1 251 29 29 VAL HA H 3.955 0.007 1 252 29 29 VAL HB H 1.498 0.007 1 253 29 29 VAL HG1 H 0.669 0.006 2 254 29 29 VAL HG2 H 0.212 0.004 2 255 29 29 VAL C C 176.065 0.000 1 256 29 29 VAL CA C 63.842 0.050 1 257 29 29 VAL CB C 33.305 0.028 1 258 29 29 VAL N N 117.437 0.063 1 259 30 30 PHE H H 8.142 0.012 1 260 30 30 PHE HA H 5.172 0.017 1 261 30 30 PHE HB2 H 2.548 0.018 2 262 30 30 PHE HB3 H 3.147 0.011 2 263 30 30 PHE HD1 H 6.838 0.006 3 264 30 30 PHE HD2 H 6.838 0.006 3 265 30 30 PHE HE1 H 7.157 0.006 3 266 30 30 PHE HE2 H 7.157 0.006 3 267 30 30 PHE HZ H 7.144 0.010 1 268 30 30 PHE C C 176.539 0.000 1 269 30 30 PHE CA C 54.799 0.018 1 270 30 30 PHE CB C 39.378 0.037 1 271 30 30 PHE N N 123.211 0.038 1 272 31 31 HIS H H 7.685 0.007 1 273 31 31 HIS HA H 3.736 0.005 1 274 31 31 HIS HB2 H 3.147 0.004 2 275 31 31 HIS HB3 H 3.498 0.007 2 276 31 31 HIS HD1 H 11.622 0.005 1 277 31 31 HIS HD2 H 7.204 0.006 1 278 31 31 HIS HE1 H 7.677 0.004 1 279 31 31 HIS C C 176.486 0.000 1 280 31 31 HIS CA C 63.365 0.042 1 281 31 31 HIS CB C 29.477 0.030 1 282 31 31 HIS N N 119.888 0.028 1 283 32 32 GLU H H 8.764 0.003 1 284 32 32 GLU HA H 4.188 0.005 1 285 32 32 GLU HB2 H 2.235 0.010 2 286 32 32 GLU HB3 H 2.212 0.010 2 287 32 32 GLU HG2 H 2.561 0.007 2 288 32 32 GLU HG3 H 2.561 0.009 2 289 32 32 GLU C C 180.770 0.000 1 290 32 32 GLU CA C 60.765 0.034 1 291 32 32 GLU CB C 29.253 0.003 1 292 32 32 GLU N N 114.077 0.019 1 293 33 33 ASP H H 8.359 0.003 1 294 33 33 ASP HA H 4.680 0.006 1 295 33 33 ASP HB2 H 2.929 0.013 2 296 33 33 ASP HB3 H 2.883 0.019 2 297 33 33 ASP C C 178.865 0.000 1 298 33 33 ASP CA C 56.903 0.033 1 299 33 33 ASP CB C 41.268 0.027 1 300 33 33 ASP N N 120.381 0.057 1 301 34 34 CYS H H 8.281 0.002 1 302 34 34 CYS HA H 4.565 0.007 1 303 34 34 CYS HB2 H 3.295 0.010 2 304 34 34 CYS HB3 H 2.643 0.009 2 305 34 34 CYS C C 174.421 0.000 1 306 34 34 CYS CA C 59.206 0.008 1 307 34 34 CYS CB C 42.851 0.025 1 308 34 34 CYS N N 116.794 0.052 1 309 35 35 HIS H H 7.759 0.007 1 310 35 35 HIS HA H 5.296 0.005 1 311 35 35 HIS HB2 H 3.374 0.007 2 312 35 35 HIS HB3 H 3.582 0.009 2 313 35 35 HIS HD1 H 11.402 0.003 1 314 35 35 HIS HD2 H 6.839 0.004 1 315 35 35 HIS HE1 H 7.907 0.006 1 316 35 35 HIS C C 174.513 0.000 1 317 35 35 HIS CA C 56.381 0.014 1 318 35 35 HIS CB C 30.010 0.038 1 319 35 35 HIS N N 117.507 0.003 1 320 36 36 ILE H H 7.718 0.006 1 321 36 36 ILE HA H 4.535 0.004 1 322 36 36 ILE HB H 2.143 0.004 1 323 36 36 ILE HG12 H 1.800 0.006 2 324 36 36 ILE HG13 H 1.327 0.004 2 325 36 36 ILE HG2 H 0.937 0.012 1 326 36 36 ILE HD1 H 1.002 0.007 1 327 36 36 ILE CA C 58.730 0.007 1 328 36 36 ILE CB C 37.798 0.025 1 329 36 36 ILE N N 125.930 0.064 1 330 37 37 PRO HA H 4.999 0.003 1 331 37 37 PRO HB2 H 2.010 0.003 2 332 37 37 PRO HB3 H 2.486 0.005 2 333 37 37 PRO HG2 H 2.023 0.003 2 334 37 37 PRO HG3 H 1.890 0.004 2 335 37 37 PRO HD2 H 3.681 0.017 2 336 37 37 PRO HD3 H 3.602 0.007 2 337 37 37 PRO CA C 63.220 0.018 1 338 37 37 PRO CB C 35.060 0.029 1 339 38 38 PRO HA H 4.429 0.007 1 340 38 38 PRO HB2 H 2.157 0.006 2 341 38 38 PRO HB3 H 2.156 0.005 2 342 38 38 PRO HG2 H 1.794 0.016 2 343 38 38 PRO HG3 H 1.824 0.016 2 344 38 38 PRO HD2 H 3.062 0.011 2 345 38 38 PRO HD3 H 2.884 0.010 2 346 38 38 PRO C C 176.427 0.000 1 347 38 38 PRO CA C 61.585 0.019 1 348 38 38 PRO CB C 32.452 0.015 1 349 39 39 VAL H H 8.222 0.004 1 350 39 39 VAL HA H 3.993 0.008 1 351 39 39 VAL HB H 2.131 0.007 1 352 39 39 VAL HG1 H 0.985 0.006 2 353 39 39 VAL HG2 H 0.988 0.005 2 354 39 39 VAL C C 176.261 0.000 1 355 39 39 VAL CA C 62.972 0.021 1 356 39 39 VAL CB C 31.773 0.004 1 357 39 39 VAL N N 118.069 0.045 1 358 40 40 GLU H H 8.453 0.002 1 359 40 40 GLU HA H 3.991 0.005 1 360 40 40 GLU HB2 H 2.050 0.004 2 361 40 40 GLU HB3 H 2.051 0.001 2 362 40 40 GLU HG2 H 2.303 0.003 2 363 40 40 GLU HG3 H 2.304 0.002 2 364 40 40 GLU C C 177.398 0.000 1 365 40 40 GLU CA C 58.663 0.014 1 366 40 40 GLU CB C 29.603 0.008 1 367 40 40 GLU N N 122.725 0.017 1 368 41 41 ALA H H 8.363 0.006 1 369 41 41 ALA HA H 4.238 0.011 1 370 41 41 ALA HB H 1.435 0.003 1 371 41 41 ALA C C 178.127 0.000 1 372 41 41 ALA CA C 53.708 0.010 1 373 41 41 ALA CB C 19.121 0.017 1 374 41 41 ALA N N 121.993 0.049 1 375 42 42 GLU H H 8.173 0.001 1 376 42 42 GLU HA H 4.449 0.004 1 377 42 42 GLU HB2 H 1.865 0.007 2 378 42 42 GLU HB3 H 1.862 0.008 2 379 42 42 GLU HG2 H 2.219 0.008 2 380 42 42 GLU HG3 H 2.219 0.008 2 381 42 42 GLU C C 175.760 0.000 1 382 42 42 GLU CA C 55.900 0.047 1 383 42 42 GLU CB C 30.124 0.007 1 384 42 42 GLU N N 117.596 0.026 1 385 43 43 ARG H H 7.922 0.006 1 386 43 43 ARG HA H 4.299 0.007 1 387 43 43 ARG HB2 H 1.854 0.009 2 388 43 43 ARG HB3 H 2.005 0.006 2 389 43 43 ARG HG2 H 1.674 0.018 2 390 43 43 ARG HG3 H 1.690 0.014 2 391 43 43 ARG HD2 H 3.246 0.010 2 392 43 43 ARG HD3 H 3.240 0.005 2 393 43 43 ARG C C 175.397 0.000 1 394 43 43 ARG CA C 56.932 0.013 1 395 43 43 ARG CB C 31.286 0.034 1 396 43 43 ARG N N 120.615 0.040 1 397 44 44 THR H H 7.722 0.002 1 398 44 44 THR HA H 4.551 0.006 1 399 44 44 THR HB H 4.100 0.007 1 400 44 44 THR HG2 H 1.228 0.007 1 401 44 44 THR CA C 58.765 0.013 1 402 44 44 THR CB C 70.440 0.026 1 403 44 44 THR N N 113.684 0.055 1 404 45 45 PRO HA H 4.848 0.008 1 405 45 45 PRO HB2 H 2.430 0.004 2 406 45 45 PRO HB3 H 2.133 0.004 2 407 45 45 PRO HG2 H 1.697 0.010 2 408 45 45 PRO HG3 H 1.949 0.005 2 409 45 45 PRO HD2 H 3.506 0.004 2 410 45 45 PRO HD3 H 3.505 0.001 2 411 45 45 PRO C C 175.546 0.000 1 412 45 45 PRO CA C 63.026 0.017 1 413 45 45 PRO CB C 34.506 0.017 1 414 46 46 TRP H H 8.523 0.006 1 415 46 46 TRP HA H 4.449 0.009 1 416 46 46 TRP HB2 H 3.330 0.023 2 417 46 46 TRP HB3 H 3.416 0.019 2 418 46 46 TRP HD1 H 7.482 0.004 1 419 46 46 TRP HE1 H 10.185 0.005 1 420 46 46 TRP HE3 H 7.479 0.009 1 421 46 46 TRP HZ2 H 7.296 0.009 1 422 46 46 TRP HZ3 H 7.019 0.011 1 423 46 46 TRP HH2 H 6.953 0.009 1 424 46 46 TRP C C 176.173 0.000 1 425 46 46 TRP CA C 58.942 0.021 1 426 46 46 TRP CB C 29.741 0.030 1 427 46 46 TRP N N 122.827 0.023 1 428 47 47 ASN H H 7.776 0.004 1 429 47 47 ASN HA H 4.541 0.004 1 430 47 47 ASN HB2 H 2.482 0.020 2 431 47 47 ASN HB3 H 2.540 0.018 2 432 47 47 ASN HD21 H 7.402 0.002 1 433 47 47 ASN HD22 H 6.854 0.000 1 434 47 47 ASN C C 172.555 0.000 1 435 47 47 ASN CA C 52.591 0.022 1 436 47 47 ASN CB C 41.257 0.030 1 437 47 47 ASN N N 122.236 0.020 1 438 48 48 CYS H H 8.237 0.004 1 439 48 48 CYS HA H 4.291 0.005 1 440 48 48 CYS HB2 H 3.078 0.008 2 441 48 48 CYS HB3 H 3.143 0.007 2 442 48 48 CYS C C 176.923 0.000 1 443 48 48 CYS CA C 58.946 0.020 1 444 48 48 CYS CB C 30.101 0.025 1 445 48 48 CYS N N 123.430 0.060 1 446 49 49 ILE H H 8.209 0.002 1 447 49 49 ILE HA H 3.743 0.006 1 448 49 49 ILE HB H 1.620 0.007 1 449 49 49 ILE HG12 H 1.181 0.013 2 450 49 49 ILE HG13 H 1.183 0.013 2 451 49 49 ILE HG2 H 0.634 0.008 1 452 49 49 ILE HD1 H 0.802 0.010 1 453 49 49 ILE C C 176.658 0.000 1 454 49 49 ILE CA C 64.910 0.007 1 455 49 49 ILE CB C 38.888 0.010 1 456 49 49 ILE N N 126.493 0.041 1 457 50 50 PHE H H 8.264 0.003 1 458 50 50 PHE HA H 4.564 0.014 1 459 50 50 PHE HB2 H 3.221 0.012 2 460 50 50 PHE HB3 H 3.570 0.007 2 461 50 50 PHE HD1 H 7.178 0.005 3 462 50 50 PHE HD2 H 7.178 0.005 3 463 50 50 PHE HE1 H 7.063 0.016 3 464 50 50 PHE HE2 H 7.063 0.016 3 465 50 50 PHE HZ H 7.053 0.009 1 466 50 50 PHE C C 178.563 0.000 1 467 50 50 PHE CA C 61.473 0.027 1 468 50 50 PHE CB C 41.423 0.002 1 469 50 50 PHE N N 121.604 0.042 1 470 51 51 CYS H H 8.729 0.008 1 471 51 51 CYS HA H 4.404 0.006 1 472 51 51 CYS HB2 H 3.035 0.010 2 473 51 51 CYS HB3 H 3.026 0.012 2 474 51 51 CYS C C 177.436 0.000 1 475 51 51 CYS CA C 63.812 0.010 1 476 51 51 CYS CB C 30.650 0.009 1 477 51 51 CYS N N 125.154 0.030 1 478 52 52 ARG H H 7.834 0.002 1 479 52 52 ARG HA H 4.157 0.012 1 480 52 52 ARG HB2 H 1.801 0.001 2 481 52 52 ARG HB3 H 1.809 0.012 2 482 52 52 ARG HG2 H 1.483 0.008 2 483 52 52 ARG HG3 H 1.480 0.008 2 484 52 52 ARG HD2 H 3.033 0.003 2 485 52 52 ARG HD3 H 3.030 0.004 2 486 52 52 ARG C C 176.497 0.000 1 487 52 52 ARG CA C 57.490 0.018 1 488 52 52 ARG CB C 29.109 0.013 1 489 52 52 ARG N N 117.911 0.037 1 490 53 53 MET H H 7.845 0.003 1 491 53 53 MET HA H 4.410 0.014 1 492 53 53 MET HB2 H 2.644 0.013 2 493 53 53 MET HB3 H 2.650 0.009 2 494 53 53 MET HG2 H 2.196 0.000 2 495 53 53 MET HG3 H 2.198 0.006 2 496 53 53 MET C C 176.524 0.000 1 497 53 53 MET CA C 56.508 0.004 1 498 53 53 MET CB C 32.398 0.327 1 499 53 53 MET N N 119.532 0.043 1 500 54 54 LYS H H 7.953 0.010 1 501 54 54 LYS HA H 4.473 0.009 1 502 54 54 LYS HB2 H 1.943 0.026 2 503 54 54 LYS HB3 H 1.962 0.021 2 504 54 54 LYS HG2 H 1.555 0.012 2 505 54 54 LYS HG3 H 1.574 0.022 2 506 54 54 LYS HD2 H 1.787 0.004 2 507 54 54 LYS HD3 H 1.783 0.005 2 508 54 54 LYS HE2 H 3.075 0.001 2 509 54 54 LYS HE3 H 3.076 0.003 2 510 54 54 LYS C C 176.646 0.000 1 511 54 54 LYS CA C 56.740 0.010 1 512 54 54 LYS CB C 33.209 0.037 1 513 54 54 LYS N N 121.317 0.022 1 514 55 55 GLU H H 8.300 0.003 1 515 55 55 GLU HA H 4.395 0.008 1 516 55 55 GLU HB2 H 2.013 0.004 2 517 55 55 GLU HB3 H 2.181 0.005 2 518 55 55 GLU HG2 H 2.356 0.018 2 519 55 55 GLU HG3 H 2.342 0.020 2 520 55 55 GLU C C 175.746 0.000 1 521 55 55 GLU CA C 56.677 0.015 1 522 55 55 GLU CB C 30.439 0.007 1 523 55 55 GLU N N 122.145 0.054 1 524 56 56 SER H H 8.011 0.004 1 525 56 56 SER HA H 4.323 0.004 1 526 56 56 SER HB2 H 3.924 0.000 2 527 56 56 SER HB3 H 3.917 0.008 2 528 56 56 SER CA C 60.049 0.032 1 529 56 56 SER CB C 64.807 0.005 1 530 56 56 SER N N 122.834 0.051 1 stop_ save_