data_15550 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of hPCIF1 WW domain ; _BMRB_accession_number 15550 _BMRB_flat_file_name bmr15550.str _Entry_type original _Submission_date 2007-11-09 _Accession_date 2007-11-09 _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 Kouno Takahide . . 2 Iwamoto Yu . . 3 Hirose Yutaka . . 4 Aizawa Tomoyasu . . 5 Demura Makoto . . 6 Kawano Keiichi . . 7 Ohkuma Yoshiaki . . 8 Mizuguchi Mineyuki . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 300 "13C chemical shifts" 187 "15N chemical shifts" 52 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-10-15 original author . stop_ _Original_release_date 2009-10-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C, and 15N resonance assignments of hPCIF1 WW domain' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kouno Takahide . . 2 Iwamoto Yu . . 3 Hirose Yutaka . . 4 Aizawa Tomoyasu . . 5 Demura Makoto . . 6 Kawano Keiichi . . 7 Ohkuma Yoshiaki . . 8 Mizuguchi Mineyuki . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'hPCIF1 WW domain monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'chain A' $hPCIF1_WW_domain 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_hPCIF1_WW_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hPCIF1_WW_domain _Molecular_mass 5743.482 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; LPEELVHAGWEKCWSRRENR PYYFNRFTNQSLWEMPVLGQ HDVISDP ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 PRO 3 GLU 4 GLU 5 LEU 6 VAL 7 HIS 8 ALA 9 GLY 10 TRP 11 GLU 12 LYS 13 CYS 14 TRP 15 SER 16 ARG 17 ARG 18 GLU 19 ASN 20 ARG 21 PRO 22 TYR 23 TYR 24 PHE 25 ASN 26 ARG 27 PHE 28 THR 29 ASN 30 GLN 31 SER 32 LEU 33 TRP 34 GLU 35 MET 36 PRO 37 VAL 38 LEU 39 GLY 40 GLN 41 HIS 42 ASP 43 VAL 44 ILE 45 SER 46 ASP 47 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2JX8 "Solution Structure Of Hpcif1 Ww Domain" 100.00 52 100.00 100.00 1.09e-26 DBJ BAC45238 "posphorylated CTD interacting factor PCIF1 [Homo sapiens]" 100.00 704 100.00 100.00 1.29e-24 DBJ BAG11416 "phosphorylated CTD-interacting factor 1 [synthetic construct]" 100.00 704 100.00 100.00 1.29e-24 DBJ BAH13031 "unnamed protein product [Homo sapiens]" 100.00 710 100.00 100.00 1.36e-24 EMBL CAH93090 "hypothetical protein [Pongo abelii]" 100.00 468 100.00 100.00 2.34e-25 GB AAH10005 "PDX1 C-terminal inhibiting factor 1 [Homo sapiens]" 100.00 704 100.00 100.00 1.29e-24 GB AAH13365 "PDX1 C-terminal inhibiting factor 1 [Homo sapiens]" 100.00 704 100.00 100.00 1.29e-24 GB AAI49976 "LOC535479 protein [Bos taurus]" 100.00 645 100.00 100.00 1.34e-24 GB ACE87073 "chromosome 20 open reading frame 67 protein [synthetic construct]" 100.00 704 100.00 100.00 1.29e-24 GB ACE87754 "chromosome 20 open reading frame 67 protein [synthetic construct]" 100.00 704 100.00 100.00 1.29e-24 PIR JC7932 "phosphorylated carboxy-terminal domain (CTD) interacting factor 1, PCIF1 protein - Human" 100.00 704 100.00 100.00 1.29e-24 REF NP_001096569 "phosphorylated CTD-interacting factor 1 [Bos taurus]" 100.00 645 100.00 100.00 1.34e-24 REF NP_001126830 "phosphorylated CTD-interacting factor 1 [Pongo abelii]" 100.00 468 100.00 100.00 2.34e-25 REF NP_071387 "phosphorylated CTD-interacting factor 1 [Homo sapiens]" 100.00 704 100.00 100.00 1.29e-24 REF XP_001105396 "PREDICTED: phosphorylated CTD-interacting factor 1-like isoform 2 [Macaca mulatta]" 100.00 627 100.00 100.00 7.75e-25 REF XP_001503426 "PREDICTED: phosphorylated CTD-interacting factor 1 isoform X1 [Equus caballus]" 100.00 704 100.00 100.00 1.47e-24 SP Q9H4Z3 "RecName: Full=Phosphorylated CTD-interacting factor 1" 100.00 704 100.00 100.00 1.29e-24 TPG DAA23280 "TPA: phosphorylated CTD interacting factor 1 [Bos taurus]" 100.00 645 100.00 100.00 1.38e-24 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hPCIF1_WW_domain Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $hPCIF1_WW_domain 'recombinant technology' . Escherichia coli BL21(DE3) pGEX-6P-1 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 $hPCIF1_WW_domain 0.6 mM [U-15N] 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' DTT 1 mM [U-2H] 'sodium azide' 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hPCIF1_WW_domain 0.6 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' DTT 1 mM [U-2H] 'sodium azide' 1 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hPCIF1_WW_domain 0.6 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' DTT 1 mM [U-2H] 'sodium azide' 1 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hPCIF1_WW_domain 0.6 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' DTT 1 mM [U-2H] 'sodium azide' 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task collection stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_4 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_4 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_4 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_4 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_4 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH pressure 1 . atm 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 '3D HNCA' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HBHA(CO)NH' '3D HNCO' '3D HCCH-COSY' '3D HCCH-TOCSY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_4 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'chain A' _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 LEU H H 8.50 0.09 1 2 1 1 LEU HA H 4.65 0.09 1 3 1 1 LEU HB2 H 1.67 0.09 1 4 1 1 LEU HB3 H 1.46 0.09 1 5 1 1 LEU HD1 H 0.97 0.09 1 6 1 1 LEU HD2 H 0.94 0.09 1 7 1 1 LEU HG H 1.82 0.09 1 8 1 1 LEU C C 174.41 0.60 1 9 1 1 LEU CA C 52.99 0.60 1 10 1 1 LEU CB C 43.20 0.60 1 11 1 1 LEU CD1 C 26.31 0.60 1 12 1 1 LEU CD2 C 24.86 0.60 1 13 1 1 LEU CG C 27.19 0.60 1 14 1 1 LEU N N 123.83 0.54 1 15 2 2 PRO HA H 4.50 0.09 1 16 2 2 PRO HB2 H 1.92 0.09 1 17 2 2 PRO HB3 H 2.55 0.09 1 18 2 2 PRO HD2 H 3.52 0.09 1 19 2 2 PRO HD3 H 4.03 0.09 1 20 2 2 PRO HG2 H 2.06 0.09 1 21 2 2 PRO HG3 H 2.13 0.09 1 22 2 2 PRO C C 178.01 0.60 1 23 2 2 PRO CA C 62.85 0.60 1 24 2 2 PRO CB C 32.73 0.60 1 25 2 2 PRO CD C 51.02 0.60 1 26 2 2 PRO CG C 27.94 0.60 1 27 3 3 GLU H H 9.12 0.09 1 28 3 3 GLU HA H 3.89 0.09 1 29 3 3 GLU HB2 H 2.08 0.09 1 30 3 3 GLU HB3 H 1.97 0.09 1 31 3 3 GLU HG2 H 2.29 0.09 1 32 3 3 GLU HG3 H 2.29 0.09 1 33 3 3 GLU C C 177.92 0.60 1 34 3 3 GLU CA C 60.00 0.60 1 35 3 3 GLU CB C 29.57 0.60 1 36 3 3 GLU CG C 36.28 0.60 1 37 3 3 GLU N N 125.62 0.54 1 38 4 4 GLU H H 9.67 0.09 1 39 4 4 GLU HA H 4.16 0.09 1 40 4 4 GLU HB2 H 2.03 0.09 1 41 4 4 GLU HB3 H 2.03 0.09 1 42 4 4 GLU HG2 H 2.35 0.09 1 43 4 4 GLU HG3 H 2.35 0.09 1 44 4 4 GLU C C 179.75 0.60 1 45 4 4 GLU CA C 59.84 0.60 1 46 4 4 GLU CB C 28.83 0.60 1 47 4 4 GLU CG C 36.39 0.60 1 48 4 4 GLU N N 117.78 0.54 1 49 5 5 LEU H H 7.41 0.09 1 50 5 5 LEU HA H 4.46 0.09 1 51 5 5 LEU HB2 H 1.96 0.09 1 52 5 5 LEU HB3 H 1.45 0.09 1 53 5 5 LEU HD1 H 0.68 0.09 1 54 5 5 LEU HD2 H 0.64 0.09 1 55 5 5 LEU HG H 1.62 0.09 1 56 5 5 LEU C C 179.24 0.60 1 57 5 5 LEU CA C 57.25 0.60 1 58 5 5 LEU CB C 41.53 0.60 1 59 5 5 LEU CD1 C 25.95 0.60 1 60 5 5 LEU CD2 C 23.18 0.60 1 61 5 5 LEU CG C 28.11 0.60 1 62 5 5 LEU N N 118.03 0.54 1 63 6 6 VAL H H 7.76 0.09 1 64 6 6 VAL HA H 4.18 0.09 1 65 6 6 VAL HB H 2.23 0.09 1 66 6 6 VAL HG1 H 1.06 0.09 1 67 6 6 VAL HG2 H 1.08 0.09 1 68 6 6 VAL C C 181.94 0.60 1 69 6 6 VAL CA C 66.36 0.60 1 70 6 6 VAL CB C 31.82 0.60 1 71 6 6 VAL CG1 C 20.98 0.60 1 72 6 6 VAL CG2 C 22.83 0.60 1 73 6 6 VAL N N 123.61 0.54 1 74 7 7 HIS H H 8.87 0.09 1 75 7 7 HIS HA H 4.53 0.09 1 76 7 7 HIS HB2 H 3.30 0.09 1 77 7 7 HIS HB3 H 3.30 0.09 1 78 7 7 HIS HD2 H 7.16 0.09 1 79 7 7 HIS HE1 H 8.08 0.09 1 80 7 7 HIS C C 175.98 0.60 1 81 7 7 HIS CA C 58.38 0.60 1 82 7 7 HIS CB C 29.39 0.60 1 83 7 7 HIS N N 120.18 0.54 1 84 8 8 ALA H H 7.29 0.09 1 85 8 8 ALA HA H 4.56 0.09 1 86 8 8 ALA HB H 1.82 0.09 1 87 8 8 ALA C C 176.85 0.60 1 88 8 8 ALA CA C 52.27 0.60 1 89 8 8 ALA CB C 19.43 0.60 1 90 8 8 ALA N N 118.73 0.54 1 91 9 9 GLY H H 7.89 0.09 1 92 9 9 GLY HA2 H 3.27 0.09 1 93 9 9 GLY HA3 H 4.05 0.09 1 94 9 9 GLY C C 173.62 0.60 1 95 9 9 GLY CA C 45.45 0.60 1 96 9 9 GLY N N 106.20 0.54 1 97 10 10 TRP H H 7.94 0.09 1 98 10 10 TRP HA H 4.94 0.09 1 99 10 10 TRP HB2 H 2.86 0.09 1 100 10 10 TRP HB3 H 2.95 0.09 1 101 10 10 TRP HD1 H 7.49 0.09 1 102 10 10 TRP HE1 H 10.83 0.09 1 103 10 10 TRP HE3 H 7.37 0.09 1 104 10 10 TRP HH2 H 7.01 0.09 1 105 10 10 TRP HZ2 H 7.49 0.09 1 106 10 10 TRP HZ3 H 6.99 0.09 1 107 10 10 TRP C C 175.77 0.60 1 108 10 10 TRP CA C 57.82 0.60 1 109 10 10 TRP CB C 30.77 0.60 1 110 10 10 TRP N N 120.26 0.54 1 111 10 10 TRP NE1 N 128.97 0.54 1 112 11 11 GLU H H 9.37 0.09 1 113 11 11 GLU HA H 4.76 0.09 1 114 11 11 GLU HB2 H 2.08 0.09 1 115 11 11 GLU HB3 H 2.08 0.09 1 116 11 11 GLU HG2 H 2.19 0.09 1 117 11 11 GLU HG3 H 2.38 0.09 1 118 11 11 GLU C C 174.19 0.60 1 119 11 11 GLU CA C 54.67 0.60 1 120 11 11 GLU CB C 34.10 0.60 1 121 11 11 GLU CG C 36.07 0.60 1 122 11 11 GLU N N 119.87 0.54 1 123 12 12 LYS H H 8.99 0.09 1 124 12 12 LYS HA H 4.60 0.09 1 125 12 12 LYS HB2 H 1.56 0.09 1 126 12 12 LYS HB3 H 1.94 0.09 1 127 12 12 LYS HD2 H 1.72 0.09 1 128 12 12 LYS HD3 H 1.72 0.09 1 129 12 12 LYS HE2 H 2.92 0.09 1 130 12 12 LYS HE3 H 2.92 0.09 1 131 12 12 LYS HG2 H 1.00 0.09 1 132 12 12 LYS HG3 H 1.24 0.09 1 133 12 12 LYS C C 175.70 0.60 1 134 12 12 LYS CA C 56.04 0.60 1 135 12 12 LYS CB C 34.25 0.60 1 136 12 12 LYS CD C 30.01 0.60 1 137 12 12 LYS CE C 41.84 0.60 1 138 12 12 LYS CG C 25.29 0.60 1 139 12 12 LYS N N 124.86 0.54 1 140 13 13 CYS H H 8.83 0.09 1 141 13 13 CYS HA H 4.56 0.09 1 142 13 13 CYS HB2 H 0.64 0.09 1 143 13 13 CYS HB3 H 2.40 0.09 1 144 13 13 CYS C C 172.38 0.60 1 145 13 13 CYS CA C 56.96 0.60 1 146 13 13 CYS CB C 30.77 0.60 1 147 13 13 CYS N N 126.99 0.54 1 148 14 14 TRP H H 8.77 0.09 1 149 14 14 TRP HA H 4.79 0.09 1 150 14 14 TRP HB2 H 3.04 0.09 1 151 14 14 TRP HB3 H 3.09 0.09 1 152 14 14 TRP HD1 H 6.84 0.09 1 153 14 14 TRP HE1 H 10.28 0.09 1 154 14 14 TRP HE3 H 7.41 0.09 1 155 14 14 TRP HH2 H 7.12 0.09 1 156 14 14 TRP HZ2 H 7.42 0.09 1 157 14 14 TRP HZ3 H 7.05 0.09 1 158 14 14 TRP C C 175.70 0.60 1 159 14 14 TRP CA C 56.71 0.60 1 160 14 14 TRP CB C 31.98 0.60 1 161 14 14 TRP N N 122.36 0.54 1 162 14 14 TRP NE1 N 129.31 0.54 1 163 15 15 SER H H 8.08 0.09 1 164 15 15 SER HA H 4.84 0.09 1 165 15 15 SER HB2 H 4.12 0.09 1 166 15 15 SER HB3 H 4.00 0.09 1 167 15 15 SER C C 175.04 0.60 1 168 15 15 SER CA C 55.88 0.60 1 169 15 15 SER CB C 63.04 0.60 1 170 15 15 SER N N 122.16 0.54 1 171 16 16 ARG H H 9.01 0.09 1 172 16 16 ARG HA H 4.27 0.09 1 173 16 16 ARG HB2 H 1.96 0.09 1 174 16 16 ARG HB3 H 1.96 0.09 1 175 16 16 ARG HD2 H 3.28 0.09 1 176 16 16 ARG HD3 H 3.28 0.09 1 177 16 16 ARG HG2 H 1.79 0.09 1 178 16 16 ARG HG3 H 1.92 0.09 1 179 16 16 ARG C C 178.41 0.60 1 180 16 16 ARG CA C 58.52 0.60 1 181 16 16 ARG CB C 29.98 0.60 1 182 16 16 ARG CD C 43.26 0.60 1 183 16 16 ARG CG C 27.69 0.60 1 184 16 16 ARG N N 130.03 0.54 1 185 17 17 ARG H H 8.31 0.09 1 186 17 17 ARG HA H 4.07 0.09 1 187 17 17 ARG HB2 H 1.66 0.09 1 188 17 17 ARG HB3 H 1.85 0.09 1 189 17 17 ARG HD2 H 3.17 0.09 1 190 17 17 ARG HD3 H 3.22 0.09 1 191 17 17 ARG HG2 H 1.55 0.09 1 192 17 17 ARG HG3 H 1.65 0.09 1 193 17 17 ARG C C 177.78 0.60 1 194 17 17 ARG CA C 58.76 0.60 1 195 17 17 ARG CB C 30.48 0.60 1 196 17 17 ARG CD C 43.02 0.60 1 197 17 17 ARG CG C 27.33 0.60 1 198 17 17 ARG N N 118.67 0.54 1 199 18 18 GLU H H 7.63 0.09 1 200 18 18 GLU HA H 4.32 0.09 1 201 18 18 GLU HB2 H 1.48 0.09 1 202 18 18 GLU HB3 H 1.95 0.09 1 203 18 18 GLU HG2 H 1.98 0.09 1 204 18 18 GLU HG3 H 2.10 0.09 1 205 18 18 GLU C C 175.43 0.60 1 206 18 18 GLU CA C 55.51 0.60 1 207 18 18 GLU CB C 29.77 0.60 1 208 18 18 GLU CG C 36.21 0.60 1 209 18 18 GLU N N 113.57 0.54 1 210 19 19 ASN H H 7.96 0.09 1 211 19 19 ASN HA H 4.31 0.09 1 212 19 19 ASN HB2 H 2.64 0.09 1 213 19 19 ASN HB3 H 3.23 0.09 1 214 19 19 ASN HD21 H 7.67 0.09 1 215 19 19 ASN HD22 H 6.88 0.09 1 216 19 19 ASN C C 173.43 0.60 1 217 19 19 ASN CA C 53.87 0.60 1 218 19 19 ASN CB C 37.50 0.60 1 219 19 19 ASN N N 120.09 0.54 1 220 19 19 ASN ND2 N 113.09 0.54 1 221 20 20 ARG H H 6.79 0.09 1 222 20 20 ARG HA H 4.36 0.09 1 223 20 20 ARG HB2 H 1.80 0.09 1 224 20 20 ARG HB3 H 1.70 0.09 1 225 20 20 ARG HD2 H 2.88 0.09 1 226 20 20 ARG HD3 H 2.64 0.09 1 227 20 20 ARG HG2 H 1.63 0.09 1 228 20 20 ARG HG3 H 1.37 0.09 1 229 20 20 ARG C C 171.83 0.60 1 230 20 20 ARG CA C 53.44 0.60 1 231 20 20 ARG CB C 31.50 0.60 1 232 20 20 ARG CD C 43.78 0.60 1 233 20 20 ARG CG C 25.34 0.60 1 234 20 20 ARG N N 113.67 0.54 1 235 21 21 PRO HA H 5.17 0.09 1 236 21 21 PRO HB2 H 2.23 0.09 1 237 21 21 PRO HB3 H 1.64 0.09 1 238 21 21 PRO HD2 H 3.72 0.09 1 239 21 21 PRO HD3 H 3.83 0.09 1 240 21 21 PRO HG2 H 2.18 0.09 1 241 21 21 PRO HG3 H 2.24 0.09 1 242 21 21 PRO C C 175.43 0.60 1 243 21 21 PRO CA C 61.97 0.60 1 244 21 21 PRO CB C 33.00 0.60 1 245 21 21 PRO CD C 50.60 0.60 1 246 21 21 PRO CG C 26.81 0.60 1 247 22 22 TYR H H 8.07 0.09 1 248 22 22 TYR HA H 4.57 0.09 1 249 22 22 TYR HB2 H 2.31 0.09 1 250 22 22 TYR HB3 H 2.56 0.09 1 251 22 22 TYR HD1 H 6.62 0.09 1 252 22 22 TYR HD2 H 6.62 0.09 1 253 22 22 TYR HE1 H 6.40 0.09 1 254 22 22 TYR HE2 H 6.40 0.09 1 255 22 22 TYR C C 171.12 0.60 1 256 22 22 TYR CA C 55.86 0.60 1 257 22 22 TYR CB C 39.06 0.60 1 258 22 22 TYR N N 114.50 0.54 1 259 23 23 TYR H H 9.24 0.09 1 260 23 23 TYR HA H 5.31 0.09 1 261 23 23 TYR HB2 H 2.67 0.09 1 262 23 23 TYR HB3 H 2.84 0.09 1 263 23 23 TYR HD1 H 6.75 0.09 1 264 23 23 TYR HD2 H 6.75 0.09 1 265 23 23 TYR HE1 H 6.61 0.09 1 266 23 23 TYR HE2 H 6.61 0.09 1 267 23 23 TYR C C 174.20 0.60 1 268 23 23 TYR CA C 56.81 0.60 1 269 23 23 TYR CB C 40.80 0.60 1 270 23 23 TYR N N 119.08 0.54 1 271 24 24 PHE H H 9.34 0.09 1 272 24 24 PHE HA H 5.84 0.09 1 273 24 24 PHE HB2 H 3.08 0.09 1 274 24 24 PHE HB3 H 2.74 0.09 1 275 24 24 PHE HD1 H 7.09 0.09 1 276 24 24 PHE HD2 H 7.09 0.09 1 277 24 24 PHE HE1 H 7.09 0.09 1 278 24 24 PHE HE2 H 7.09 0.09 1 279 24 24 PHE HZ H 7.27 0.09 1 280 24 24 PHE C C 173.19 0.60 1 281 24 24 PHE CA C 55.73 0.60 1 282 24 24 PHE CB C 44.95 0.60 1 283 24 24 PHE N N 125.43 0.54 1 284 25 25 ASN H H 7.86 0.09 1 285 25 25 ASN HA H 4.34 0.09 1 286 25 25 ASN HB2 H -0.63 0.09 1 287 25 25 ASN HB3 H 2.13 0.09 1 288 25 25 ASN HD21 H 6.50 0.09 1 289 25 25 ASN HD22 H 3.43 0.09 1 290 25 25 ASN C C 174.45 0.60 1 291 25 25 ASN CA C 51.12 0.60 1 292 25 25 ASN CB C 38.59 0.60 1 293 25 25 ASN N N 128.03 0.54 1 294 25 25 ASN ND2 N 108.63 0.54 1 295 26 26 ARG H H 7.93 0.09 1 296 26 26 ARG HA H 3.78 0.09 1 297 26 26 ARG HB2 H 1.61 0.09 1 298 26 26 ARG HB3 H 1.51 0.09 1 299 26 26 ARG HD2 H 2.88 0.09 1 300 26 26 ARG HD3 H 2.94 0.09 1 301 26 26 ARG HG2 H 0.69 0.09 1 302 26 26 ARG HG3 H 1.15 0.09 1 303 26 26 ARG C C 176.59 0.60 1 304 26 26 ARG CA C 57.03 0.60 1 305 26 26 ARG CB C 29.19 0.60 1 306 26 26 ARG CD C 42.97 0.60 1 307 26 26 ARG CG C 26.08 0.60 1 308 26 26 ARG N N 122.77 0.54 1 309 27 27 PHE H H 8.18 0.09 1 310 27 27 PHE HA H 4.74 0.09 1 311 27 27 PHE HB2 H 3.12 0.09 1 312 27 27 PHE HB3 H 3.19 0.09 1 313 27 27 PHE HD1 H 7.19 0.09 1 314 27 27 PHE HD2 H 7.19 0.09 1 315 27 27 PHE C C 178.03 0.60 1 316 27 27 PHE CA C 58.07 0.60 1 317 27 27 PHE CB C 38.14 0.60 1 318 27 27 PHE N N 119.45 0.54 1 319 28 28 THR H H 7.64 0.09 1 320 28 28 THR HA H 4.30 0.09 1 321 28 28 THR HB H 4.28 0.09 1 322 28 28 THR HG2 H 1.01 0.09 1 323 28 28 THR C C 175.94 0.60 1 324 28 28 THR CA C 61.09 0.60 1 325 28 28 THR CB C 70.09 0.60 1 326 28 28 THR CG2 C 21.03 0.60 1 327 28 28 THR N N 108.34 0.54 1 328 29 29 ASN H H 8.19 0.09 1 329 29 29 ASN HA H 4.15 0.09 1 330 29 29 ASN HB2 H 2.89 0.09 1 331 29 29 ASN HB3 H 3.15 0.09 1 332 29 29 ASN HD21 H 7.42 0.09 1 333 29 29 ASN HD22 H 6.83 0.09 1 334 29 29 ASN C C 173.81 0.60 1 335 29 29 ASN CA C 54.97 0.60 1 336 29 29 ASN CB C 37.60 0.60 1 337 29 29 ASN N N 118.13 0.54 1 338 29 29 ASN ND2 N 112.60 0.54 1 339 30 30 GLN H H 7.17 0.09 1 340 30 30 GLN HA H 4.37 0.09 1 341 30 30 GLN HB2 H 1.73 0.09 1 342 30 30 GLN HB3 H 1.94 0.09 1 343 30 30 GLN HE21 H 7.76 0.09 1 344 30 30 GLN HE22 H 7.07 0.09 1 345 30 30 GLN HG2 H 2.35 0.09 1 346 30 30 GLN HG3 H 2.43 0.09 1 347 30 30 GLN C C 174.30 0.60 1 348 30 30 GLN CA C 56.14 0.60 1 349 30 30 GLN CB C 31.20 0.60 1 350 30 30 GLN CG C 34.31 0.60 1 351 30 30 GLN N N 119.01 0.54 1 352 30 30 GLN NE2 N 112.83 0.54 1 353 31 31 SER H H 8.41 0.09 1 354 31 31 SER HA H 5.98 0.09 1 355 31 31 SER HB2 H 3.62 0.09 1 356 31 31 SER HB3 H 3.62 0.09 1 357 31 31 SER C C 173.64 0.60 1 358 31 31 SER CA C 57.20 0.60 1 359 31 31 SER CB C 65.66 0.60 1 360 31 31 SER N N 117.71 0.54 1 361 32 32 LEU H H 9.59 0.09 1 362 32 32 LEU HA H 4.82 0.09 1 363 32 32 LEU HB2 H 1.67 0.09 1 364 32 32 LEU HB3 H 1.88 0.09 1 365 32 32 LEU HD1 H 0.72 0.09 1 366 32 32 LEU HD2 H 1.03 0.09 1 367 32 32 LEU HG H 1.69 0.09 1 368 32 32 LEU C C 176.78 0.60 1 369 32 32 LEU CA C 53.49 0.60 1 370 32 32 LEU CB C 47.90 0.60 1 371 32 32 LEU CD1 C 26.34 0.60 1 372 32 32 LEU CD2 C 23.48 0.60 1 373 32 32 LEU CG C 27.49 0.60 1 374 32 32 LEU N N 124.87 0.54 1 375 33 33 TRP H H 8.81 0.09 1 376 33 33 TRP HA H 4.94 0.09 1 377 33 33 TRP HB2 H 3.11 0.09 1 378 33 33 TRP HB3 H 3.63 0.09 1 379 33 33 TRP HD1 H 7.34 0.09 1 380 33 33 TRP HE1 H 10.02 0.09 1 381 33 33 TRP HE3 H 7.96 0.09 1 382 33 33 TRP HH2 H 6.82 0.09 1 383 33 33 TRP HZ2 H 7.23 0.09 1 384 33 33 TRP HZ3 H 6.71 0.09 1 385 33 33 TRP C C 175.88 0.60 1 386 33 33 TRP CA C 58.01 0.60 1 387 33 33 TRP CB C 30.32 0.60 1 388 33 33 TRP N N 119.93 0.54 1 389 33 33 TRP NE1 N 128.59 0.54 1 390 34 34 GLU H H 7.47 0.09 1 391 34 34 GLU HA H 4.67 0.09 1 392 34 34 GLU HB2 H 1.83 0.09 1 393 34 34 GLU HB3 H 2.00 0.09 1 394 34 34 GLU HG2 H 2.26 0.09 1 395 34 34 GLU HG3 H 2.26 0.09 1 396 34 34 GLU C C 173.87 0.60 1 397 34 34 GLU CA C 54.14 0.60 1 398 34 34 GLU CB C 31.93 0.60 1 399 34 34 GLU CG C 35.90 0.60 1 400 34 34 GLU N N 117.46 0.54 1 401 35 35 MET H H 8.15 0.09 1 402 35 35 MET HA H 2.91 0.09 1 403 35 35 MET HB2 H 1.56 0.09 1 404 35 35 MET HB3 H 1.50 0.09 1 405 35 35 MET HG2 H 1.87 0.09 1 406 35 35 MET HG3 H 2.12 0.09 1 407 35 35 MET C C 174.25 0.60 1 408 35 35 MET CA C 53.54 0.60 1 409 35 35 MET CB C 32.46 0.60 1 410 35 35 MET CG C 30.97 0.60 1 411 35 35 MET N N 121.31 0.54 1 412 36 36 PRO HA H 3.90 0.09 1 413 36 36 PRO HB2 H 1.17 0.09 1 414 36 36 PRO HB3 H 0.98 0.09 1 415 36 36 PRO HD2 H 2.68 0.09 1 416 36 36 PRO HD3 H 2.49 0.09 1 417 36 36 PRO HG2 H 0.39 0.09 1 418 36 36 PRO HG3 H 0.11 0.09 1 419 36 36 PRO C C 174.41 0.60 1 420 36 36 PRO CA C 62.10 0.60 1 421 36 36 PRO CB C 31.48 0.60 1 422 36 36 PRO CD C 50.13 0.60 1 423 36 36 PRO CG C 25.45 0.60 1 424 36 36 PRO N N 135.18 0.54 1 425 37 37 VAL H H 7.82 0.09 1 426 37 37 VAL HA H 3.96 0.09 1 427 37 37 VAL HB H 1.88 0.09 1 428 37 37 VAL HG1 H 0.82 0.09 1 429 37 37 VAL HG2 H 0.81 0.09 1 430 37 37 VAL C C 176.40 0.60 1 431 37 37 VAL CA C 61.16 0.60 1 432 37 37 VAL CB C 33.54 0.60 1 433 37 37 VAL CG1 C 20.94 0.60 1 434 37 37 VAL CG2 C 20.25 0.60 1 435 37 37 VAL N N 117.99 0.54 1 436 38 38 LEU H H 8.51 0.09 1 437 38 38 LEU HA H 4.30 0.09 1 438 38 38 LEU HB2 H 1.57 0.09 1 439 38 38 LEU HB3 H 1.57 0.09 1 440 38 38 LEU HD1 H 0.88 0.09 1 441 38 38 LEU HD2 H 0.84 0.09 1 442 38 38 LEU HG H 1.57 0.09 1 443 38 38 LEU C C 177.74 0.60 1 444 38 38 LEU CA C 55.17 0.60 1 445 38 38 LEU CB C 42.14 0.60 1 446 38 38 LEU CD1 C 25.12 0.60 1 447 38 38 LEU CD2 C 23.70 0.60 1 448 38 38 LEU CG C 26.97 0.60 1 449 38 38 LEU N N 127.01 0.54 1 450 39 39 GLY H H 8.68 0.09 1 451 39 39 GLY HA2 H 3.93 0.09 1 452 39 39 GLY HA3 H 3.93 0.09 1 453 39 39 GLY C C 173.99 0.60 1 454 39 39 GLY CA C 45.20 0.60 1 455 39 39 GLY N N 110.94 0.54 1 456 40 40 GLN H H 8.22 0.09 1 457 40 40 GLN HA H 4.29 0.09 1 458 40 40 GLN HB2 H 1.91 0.09 1 459 40 40 GLN HB3 H 2.00 0.09 1 460 40 40 GLN HE21 H 7.61 0.09 1 461 40 40 GLN HE22 H 6.85 0.09 1 462 40 40 GLN HG2 H 2.22 0.09 1 463 40 40 GLN HG3 H 2.26 0.09 1 464 40 40 GLN C C 175.89 0.60 1 465 40 40 GLN CA C 55.84 0.60 1 466 40 40 GLN CB C 29.48 0.60 1 467 40 40 GLN CG C 33.56 0.60 1 468 40 40 GLN N N 120.20 0.54 1 469 40 40 GLN NE2 N 112.65 0.54 1 470 41 41 HIS H H 8.55 0.09 1 471 41 41 HIS HA H 4.71 0.09 1 472 41 41 HIS HB2 H 3.07 0.09 1 473 41 41 HIS HB3 H 3.22 0.09 1 474 41 41 HIS HD2 H 7.11 0.09 1 475 41 41 HIS HE1 H 8.10 0.09 1 476 41 41 HIS C C 174.32 0.60 1 477 41 41 HIS CA C 55.71 0.60 1 478 41 41 HIS CB C 30.18 0.60 1 479 41 41 HIS N N 120.46 0.54 1 480 42 42 ASP H H 8.44 0.09 1 481 42 42 ASP HA H 4.62 0.09 1 482 42 42 ASP HB2 H 2.59 0.09 1 483 42 42 ASP HB3 H 2.65 0.09 1 484 42 42 ASP C C 175.85 0.60 1 485 42 42 ASP CA C 54.39 0.60 1 486 42 42 ASP CB C 41.21 0.60 1 487 42 42 ASP N N 122.04 0.54 1 488 43 43 VAL H H 8.13 0.09 1 489 43 43 VAL HA H 4.10 0.09 1 490 43 43 VAL HB H 2.04 0.09 1 491 43 43 VAL HG1 H 0.88 0.09 1 492 43 43 VAL HG2 H 0.89 0.09 1 493 43 43 VAL C C 176.00 0.60 1 494 43 43 VAL CA C 62.29 0.60 1 495 43 43 VAL CB C 32.80 0.60 1 496 43 43 VAL CG1 C 20.86 0.60 1 497 43 43 VAL CG2 C 20.21 0.60 1 498 43 43 VAL N N 120.73 0.54 1 499 44 44 ILE H H 8.33 0.09 1 500 44 44 ILE HA H 4.20 0.09 1 501 44 44 ILE HB H 1.83 0.09 1 502 44 44 ILE HD1 H 0.79 0.09 1 503 44 44 ILE HG12 H 1.15 0.09 1 504 44 44 ILE HG13 H 1.44 0.09 1 505 44 44 ILE HG2 H 0.86 0.09 1 506 44 44 ILE C C 176.14 0.60 1 507 44 44 ILE CA C 60.86 0.60 1 508 44 44 ILE CB C 38.53 0.60 1 509 44 44 ILE CD1 C 12.65 0.60 1 510 44 44 ILE CG1 C 27.24 0.60 1 511 44 44 ILE CG2 C 17.43 0.60 1 512 44 44 ILE N N 125.99 0.54 1 513 45 45 SER H H 8.38 0.09 1 514 45 45 SER HA H 4.45 0.09 1 515 45 45 SER HB2 H 3.79 0.09 1 516 45 45 SER HB3 H 3.79 0.09 1 517 45 45 SER C C 173.69 0.60 1 518 45 45 SER CA C 58.14 0.60 1 519 45 45 SER CB C 64.04 0.60 1 520 45 45 SER N N 121.06 0.54 1 521 46 46 ASP H H 8.32 0.09 1 522 46 46 ASP HA H 4.87 0.09 1 523 46 46 ASP HB2 H 2.46 0.09 1 524 46 46 ASP HB3 H 2.74 0.09 1 525 46 46 ASP C C 173.21 0.60 1 526 46 46 ASP CA C 52.88 0.60 1 527 46 46 ASP CB C 40.48 0.60 1 528 46 46 ASP N N 124.51 0.54 1 529 47 47 PRO HA H 4.20 0.09 1 530 47 47 PRO HB2 H 1.87 0.09 1 531 47 47 PRO HB3 H 2.14 0.09 1 532 47 47 PRO HD2 H 3.64 0.09 1 533 47 47 PRO HD3 H 3.71 0.09 1 534 47 47 PRO HG2 H 1.93 0.09 1 535 47 47 PRO HG3 H 1.93 0.09 1 536 47 47 PRO CA C 64.87 0.60 1 537 47 47 PRO CB C 32.06 0.60 1 538 47 47 PRO CD C 50.25 0.60 1 539 47 47 PRO CG C 27.19 0.60 1 stop_ save_