data_17396 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for FCS domain from human polyhomeotic homolog 1 ; _BMRB_accession_number 17396 _BMRB_flat_file_name bmr17396.str _Entry_type original _Submission_date 2011-01-06 _Accession_date 2011-01-06 _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 Ilangovan Udayar . . 2 Kim Chongwoo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 276 "13C chemical shifts" 198 "15N chemical shifts" 46 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-01 update BMRB 'update entry citation' 2011-05-19 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Identification of Nucleic Acid Binding Residues in the FCS Domain of the Polycomb Group Protein Polyhomeotic.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21351738 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Renjing . . 2 Ilangovan Udayar . . 3 Leal Belinda Z. . 4 Robinson Angela K. . 5 Amann Barbara T. . 6 Tong Corey V. . 7 Berg Jeremy M. . 8 Hinck Andrew P. . 9 Kim Chongwoo A. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 50 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4998 _Page_last 5007 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Zn bound FCS domain of hPh1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Zn bound FCS domain of hPh1' $Zn_bound_FCS_domain_of_hPh1 'zinc ion' $ZN stop_ _System_molecular_weight 5480 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Zn_bound_FCS_domain_of_hPh1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FCS_domain_of_hPh1 _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; GTRGVDSPSAELDKKANLLK CEYCGKYAPAEQFRGSKRFC SMTCAKRYN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 780 GLY 2 781 THR 3 782 ARG 4 783 GLY 5 784 VAL 6 785 ASP 7 786 SER 8 787 PRO 9 788 SER 10 789 ALA 11 790 GLU 12 791 LEU 13 792 ASP 14 793 LYS 15 794 LYS 16 795 ALA 17 796 ASN 18 797 LEU 19 798 LEU 20 799 LYS 21 800 CYS 22 801 GLU 23 802 TYR 24 803 CYS 25 804 GLY 26 805 LYS 27 806 TYR 28 807 ALA 29 808 PRO 30 809 ALA 31 810 GLU 32 811 GLN 33 812 PHE 34 813 ARG 35 814 GLY 36 815 SER 37 816 LYS 38 817 ARG 39 818 PHE 40 819 CYS 41 820 SER 42 821 MET 43 822 THR 44 823 CYS 45 824 ALA 46 825 LYS 47 826 ARG 48 827 TYR 49 828 ASN 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 2L8E "Solution Nmr Structure Of Fcs Domain Of Human Polyhomeotic Homolog 1 (Hph1)" 100.00 49 100.00 100.00 9.34e-27 REF XP_004717481 "PREDICTED: polyhomeotic-like protein 1 [Echinops telfairi]" 93.88 995 97.83 97.83 3.08e-22 REF XP_004717482 "PREDICTED: polyhomeotic-like protein 1 [Echinops telfairi]" 93.88 995 97.83 97.83 3.08e-22 REF XP_006069838 "PREDICTED: polyhomeotic-like protein 1 isoform X1 [Bubalus bubalis]" 89.80 1018 100.00 100.00 5.40e-22 REF XP_006069839 "PREDICTED: polyhomeotic-like protein 1 isoform X2 [Bubalus bubalis]" 89.80 1015 100.00 100.00 4.49e-22 REF XP_006069840 "PREDICTED: polyhomeotic-like protein 1 isoform X3 [Bubalus bubalis]" 89.80 1010 100.00 100.00 5.98e-22 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Dec 9 11:09:24 2011 ; 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 $Zn_bound_FCS_domain_of_hPh1 Human 9606 Eukaryota Metazoa Homo sapiens 'human polyhomeotic homolog 1' 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 $Zn_bound_FCS_domain_of_hPh1 'recombinant technology' . Escherichia coli 'BL21 Gold DE3' pET 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 $Zn_bound_FCS_domain_of_hPh1 1.5 mM '[U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Zn_bound_FCS_domain_of_hPh1 1.5 mM '[U-95% 13C; U-95% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Zn_bound_FCS_domain_of_hPh1 1.5 mM '[U-10% 13C; U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % '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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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 700 _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_3D_HNHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.050 . M pH 6.0 . pH pressure 1 . atm temperature 300 . 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 '2D 1H-15N HSQC' '3D HNHA' '3D 1H-15N TOCSY' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Zn bound FCS domain of hPh1' _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 1 784 5 VAL H H 8.015 . 1 2 784 5 VAL HA H 4.128 . 1 3 784 5 VAL HB H 2.071 . 1 4 784 5 VAL HG1 H 0.916 . 1 5 784 5 VAL HG2 H 0.883 . 1 6 784 5 VAL C C 175.989 . 1 7 784 5 VAL CA C 62.245 . 1 8 784 5 VAL CB C 32.778 . 1 9 784 5 VAL CG1 C 21.150 . 1 10 784 5 VAL CG2 C 20.132 . 1 11 784 5 VAL N N 118.940 . 1 12 785 6 ASP H H 8.401 . 1 13 785 6 ASP HA H 4.622 . 1 14 785 6 ASP HB2 H 2.568 . 1 15 785 6 ASP HB3 H 2.664 . 1 16 785 6 ASP C C 175.883 . 1 17 785 6 ASP CA C 54.328 . 1 18 785 6 ASP CB C 41.342 . 1 19 785 6 ASP N N 123.500 . 1 20 786 7 SER H H 8.144 . 1 21 786 7 SER HA H 4.725 . 1 22 786 7 SER HB2 H 3.825 . 1 23 786 7 SER HB3 H 3.825 . 1 24 786 7 SER CA C 56.554 . 1 25 786 7 SER CB C 63.587 . 1 26 786 7 SER N N 116.940 . 1 27 787 8 PRO HA H 4.436 . 1 28 787 8 PRO HB2 H 1.925 . 1 29 787 8 PRO HB3 H 2.290 . 1 30 787 8 PRO HG2 H 2.004 . 1 31 787 8 PRO HG3 H 2.004 . 1 32 787 8 PRO HD2 H 3.789 . 1 33 787 8 PRO HD3 H 3.709 . 1 34 787 8 PRO C C 177.262 . 1 35 787 8 PRO CA C 63.651 . 1 36 787 8 PRO CB C 32.114 . 1 37 787 8 PRO CG C 27.276 . 1 38 787 8 PRO CD C 50.777 . 1 39 788 9 SER H H 8.313 . 1 40 788 9 SER HA H 4.376 . 1 41 788 9 SER HB2 H 3.825 . 1 42 788 9 SER HB3 H 3.888 . 1 43 788 9 SER C C 174.693 . 1 44 788 9 SER CA C 58.299 . 1 45 788 9 SER CB C 63.725 . 1 46 788 9 SER N N 115.749 . 1 47 789 10 ALA H H 8.304 . 1 48 789 10 ALA HA H 4.282 . 1 49 789 10 ALA HB H 1.388 . 1 50 789 10 ALA C C 178.083 . 1 51 789 10 ALA CA C 52.987 . 1 52 789 10 ALA CB C 19.217 . 1 53 789 10 ALA N N 126.173 . 1 54 790 11 GLU H H 8.271 . 1 55 790 11 GLU HA H 4.153 . 1 56 790 11 GLU HB2 H 2.013 . 1 57 790 11 GLU HB3 H 1.915 . 1 58 790 11 GLU HG2 H 2.244 . 1 59 790 11 GLU HG3 H 2.228 . 1 60 790 11 GLU C C 176.978 . 1 61 790 11 GLU CA C 57.185 . 1 62 790 11 GLU CB C 29.958 . 1 63 790 11 GLU CG C 36.229 . 1 64 790 11 GLU N N 119.150 . 1 65 791 12 LEU H H 8.041 . 1 66 791 12 LEU HA H 4.212 . 1 67 791 12 LEU HB2 H 1.550 . 1 68 791 12 LEU HB3 H 1.624 . 1 69 791 12 LEU HG H 1.621 . 1 70 791 12 LEU HD1 H 0.891 . 1 71 791 12 LEU HD2 H 0.831 . 1 72 791 12 LEU C C 177.525 . 1 73 791 12 LEU CA C 55.790 . 1 74 791 12 LEU CB C 42.322 . 1 75 791 12 LEU CG C 26.960 . 1 76 791 12 LEU CD1 C 24.908 . 1 77 791 12 LEU CD2 C 23.330 . 1 78 791 12 LEU N N 122.066 . 1 79 792 13 ASP H H 8.189 . 1 80 792 13 ASP HA H 4.508 . 1 81 792 13 ASP HB2 H 2.598 . 1 82 792 13 ASP HB3 H 2.668 . 1 83 792 13 ASP C C 176.659 . 1 84 792 13 ASP CA C 54.617 . 1 85 792 13 ASP CB C 41.023 . 1 86 792 13 ASP N N 120.425 . 1 87 793 14 LYS H H 8.060 . 1 88 793 14 LYS HA H 4.204 . 1 89 793 14 LYS HB2 H 1.740 . 1 90 793 14 LYS HB3 H 1.847 . 1 91 793 14 LYS HG2 H 1.212 . 1 92 793 14 LYS HG3 H 1.212 . 1 93 793 14 LYS HD2 H 1.649 . 1 94 793 14 LYS HD3 H 1.649 . 1 95 793 14 LYS HE2 H 2.956 . 1 96 793 14 LYS HE3 H 2.956 . 1 97 793 14 LYS C C 177.061 . 1 98 793 14 LYS CA C 56.904 . 1 99 793 14 LYS CB C 32.651 . 1 100 793 14 LYS CG C 25.011 . 1 101 793 14 LYS CD C 29.072 . 1 102 793 14 LYS CE C 42.146 . 1 103 793 14 LYS N N 121.613 . 1 104 794 15 LYS H H 8.161 . 1 105 794 15 LYS HA H 4.214 . 1 106 794 15 LYS HB2 H 1.801 . 1 107 794 15 LYS HB3 H 1.801 . 1 108 794 15 LYS HG2 H 1.362 . 1 109 794 15 LYS HG3 H 1.395 . 1 110 794 15 LYS HD2 H 1.556 . 1 111 794 15 LYS HD3 H 1.648 . 1 112 794 15 LYS HE2 H 2.960 . 1 113 794 15 LYS HE3 H 2.960 . 1 114 794 15 LYS C C 176.447 . 1 115 794 15 LYS CA C 56.569 . 1 116 794 15 LYS CB C 32.651 . 1 117 794 15 LYS CG C 24.883 . 1 118 794 15 LYS CD C 29.012 . 1 119 794 15 LYS CE C 42.112 . 1 120 794 15 LYS N N 120.910 . 1 121 795 16 ALA H H 8.001 . 1 122 795 16 ALA HA H 4.257 . 1 123 795 16 ALA HB H 1.354 . 1 124 795 16 ALA C C 177.268 . 1 125 795 16 ALA CA C 52.739 . 1 126 795 16 ALA CB C 19.328 . 1 127 795 16 ALA N N 123.620 . 1 128 796 17 ASN H H 8.368 . 1 129 796 17 ASN HA H 4.659 . 1 130 796 17 ASN HB2 H 2.866 . 1 131 796 17 ASN HB3 H 2.739 . 1 132 796 17 ASN HD21 H 6.913 . 1 133 796 17 ASN HD22 H 7.579 . 1 134 796 17 ASN C C 174.369 . 1 135 796 17 ASN CA C 53.364 . 1 136 796 17 ASN CB C 38.557 . 1 137 796 17 ASN N N 117.541 . 1 138 796 17 ASN ND2 N 112.641 . 1 139 797 18 LEU H H 7.970 . 1 140 797 18 LEU HA H 4.693 . 1 141 797 18 LEU HB2 H 1.305 . 1 142 797 18 LEU HB3 H 1.682 . 1 143 797 18 LEU HG H 1.550 . 1 144 797 18 LEU HD1 H 0.737 . 1 145 797 18 LEU HD2 H 0.644 . 1 146 797 18 LEU C C 176.402 . 1 147 797 18 LEU CA C 54.283 . 1 148 797 18 LEU CB C 44.465 . 1 149 797 18 LEU CG C 26.958 . 1 150 797 18 LEU CD1 C 25.513 . 1 151 797 18 LEU CD2 C 22.719 . 1 152 797 18 LEU N N 121.306 . 1 153 798 19 LEU H H 8.575 . 1 154 798 19 LEU HA H 4.474 . 1 155 798 19 LEU HB2 H 0.490 . 1 156 798 19 LEU HB3 H 0.710 . 1 157 798 19 LEU HG H 1.143 . 1 158 798 19 LEU HD1 H 0.494 . 1 159 798 19 LEU HD2 H 0.671 . 1 160 798 19 LEU C C 174.224 . 1 161 798 19 LEU CA C 53.452 . 1 162 798 19 LEU CB C 43.858 . 1 163 798 19 LEU CG C 26.799 . 1 164 798 19 LEU CD1 C 25.249 . 1 165 798 19 LEU CD2 C 23.070 . 1 166 798 19 LEU N N 122.450 . 1 167 799 20 LYS H H 7.940 . 1 168 799 20 LYS HA H 4.142 . 1 169 799 20 LYS HB2 H 0.835 . 1 170 799 20 LYS HB3 H 1.326 . 1 171 799 20 LYS HG2 H 0.400 . 1 172 799 20 LYS HG3 H 0.694 . 1 173 799 20 LYS HD2 H 1.386 . 1 174 799 20 LYS HD3 H 1.386 . 1 175 799 20 LYS HE2 H 2.806 . 1 176 799 20 LYS HE3 H 2.806 . 1 177 799 20 LYS C C 176.320 . 1 178 799 20 LYS CA C 54.630 . 1 179 799 20 LYS CB C 34.170 . 1 180 799 20 LYS CG C 24.469 . 1 181 799 20 LYS CD C 29.349 . 1 182 799 20 LYS CE C 41.899 . 1 183 799 20 LYS N N 121.010 . 1 184 800 21 CYS H H 8.870 . 1 185 800 21 CYS HA H 4.480 . 1 186 800 21 CYS HB2 H 2.839 . 1 187 800 21 CYS HB3 H 3.594 . 1 188 800 21 CYS C C 177.685 . 1 189 800 21 CYS CA C 60.008 . 1 190 800 21 CYS CB C 31.822 . 1 191 800 21 CYS N N 129.824 . 1 192 801 22 GLU H H 9.069 . 1 193 801 22 GLU HA H 3.995 . 1 194 801 22 GLU HB2 H 1.639 . 1 195 801 22 GLU HB3 H 1.896 . 1 196 801 22 GLU HG2 H 2.174 . 1 197 801 22 GLU HG3 H 2.357 . 1 198 801 22 GLU C C 176.283 . 1 199 801 22 GLU CA C 59.149 . 1 200 801 22 GLU CB C 30.182 . 1 201 801 22 GLU CG C 36.962 . 1 202 801 22 GLU N N 130.390 . 1 203 802 23 TYR H H 9.154 . 1 204 802 23 TYR HA H 4.899 . 1 205 802 23 TYR HB2 H 3.195 . 1 206 802 23 TYR HB3 H 3.244 . 1 207 802 23 TYR HD1 H 7.500 . 1 208 802 23 TYR HD2 H 7.500 . 1 209 802 23 TYR HE1 H 6.727 . 1 210 802 23 TYR HE2 H 6.727 . 1 211 802 23 TYR C C 176.397 . 1 212 802 23 TYR CA C 60.777 . 1 213 802 23 TYR CB C 40.291 . 1 214 802 23 TYR CD1 C 133.230 . 1 215 802 23 TYR CD2 C 133.230 . 1 216 802 23 TYR CE1 C 117.949 . 1 217 802 23 TYR CE2 C 117.949 . 1 218 802 23 TYR N N 118.642 . 1 219 803 24 CYS H H 8.480 . 1 220 803 24 CYS HA H 4.462 . 1 221 803 24 CYS HB2 H 3.137 . 1 222 803 24 CYS HB3 H 3.220 . 1 223 803 24 CYS C C 177.245 . 1 224 803 24 CYS CA C 59.914 . 1 225 803 24 CYS CB C 31.805 . 1 226 803 24 CYS N N 118.185 . 1 227 804 25 GLY H H 7.564 . 1 228 804 25 GLY HA2 H 3.705 . 1 229 804 25 GLY HA3 H 4.044 . 1 230 804 25 GLY C C 172.975 . 1 231 804 25 GLY CA C 46.350 . 1 232 804 25 GLY N N 110.998 . 1 233 805 26 LYS H H 8.351 . 1 234 805 26 LYS HA H 4.373 . 1 235 805 26 LYS HB2 H 1.815 . 1 236 805 26 LYS HB3 H 2.064 . 1 237 805 26 LYS HG2 H 1.454 . 1 238 805 26 LYS HG3 H 1.547 . 1 239 805 26 LYS HD2 H 1.730 . 1 240 805 26 LYS HD3 H 1.730 . 1 241 805 26 LYS HE2 H 3.039 . 1 242 805 26 LYS HE3 H 3.039 . 1 243 805 26 LYS C C 176.138 . 1 244 805 26 LYS CA C 56.918 . 1 245 805 26 LYS CB C 33.732 . 1 246 805 26 LYS CG C 25.382 . 1 247 805 26 LYS CD C 29.317 . 1 248 805 26 LYS CE C 42.244 . 1 249 805 26 LYS N N 121.655 . 1 250 806 27 TYR H H 8.546 . 1 251 806 27 TYR HA H 5.356 . 1 252 806 27 TYR HB2 H 2.676 . 1 253 806 27 TYR HB3 H 2.841 . 1 254 806 27 TYR HD1 H 6.946 . 1 255 806 27 TYR HD2 H 6.946 . 1 256 806 27 TYR HE1 H 6.775 . 1 257 806 27 TYR HE2 H 6.775 . 1 258 806 27 TYR C C 176.391 . 1 259 806 27 TYR CA C 57.528 . 1 260 806 27 TYR CB C 39.860 . 1 261 806 27 TYR CD1 C 133.095 . 1 262 806 27 TYR CD2 C 133.095 . 1 263 806 27 TYR CE1 C 117.826 . 1 264 806 27 TYR CE2 C 117.826 . 1 265 806 27 TYR N N 120.350 . 1 266 807 28 ALA H H 9.237 . 1 267 807 28 ALA HA H 4.901 . 1 268 807 28 ALA HB H 1.412 . 1 269 807 28 ALA CA C 50.192 . 1 270 807 28 ALA CB C 20.218 . 1 271 807 28 ALA N N 125.869 . 1 272 808 29 PRO HA H 4.515 . 1 273 808 29 PRO HB2 H 1.933 . 1 274 808 29 PRO HB3 H 2.528 . 1 275 808 29 PRO HG2 H 1.942 . 1 276 808 29 PRO HG3 H 2.173 . 1 277 808 29 PRO HD2 H 3.799 . 1 278 808 29 PRO HD3 H 3.600 . 1 279 808 29 PRO C C 177.569 . 1 280 808 29 PRO CA C 63.676 . 1 281 808 29 PRO CB C 32.667 . 1 282 808 29 PRO CG C 28.230 . 1 283 808 29 PRO CD C 50.646 . 1 284 809 30 ALA H H 8.579 . 1 285 809 30 ALA HA H 3.919 . 1 286 809 30 ALA HB H 1.307 . 1 287 809 30 ALA C C 179.898 . 1 288 809 30 ALA CA C 55.226 . 1 289 809 30 ALA CB C 18.658 . 1 290 809 30 ALA N N 125.627 . 1 291 810 31 GLU H H 9.187 . 1 292 810 31 GLU HA H 4.175 . 1 293 810 31 GLU HB2 H 2.069 . 1 294 810 31 GLU HB3 H 2.069 . 1 295 810 31 GLU HG2 H 2.321 . 1 296 810 31 GLU HG3 H 2.321 . 1 297 810 31 GLU C C 177.645 . 1 298 810 31 GLU CA C 58.776 . 1 299 810 31 GLU CB C 29.098 . 1 300 810 31 GLU CG C 36.242 . 1 301 810 31 GLU N N 116.672 . 1 302 811 32 GLN H H 8.158 . 1 303 811 32 GLN HA H 4.247 . 1 304 811 32 GLN HB2 H 2.067 . 1 305 811 32 GLN HB3 H 2.180 . 1 306 811 32 GLN HG2 H 2.294 . 1 307 811 32 GLN HG3 H 2.545 . 1 308 811 32 GLN HE21 H 6.898 . 1 309 811 32 GLN HE22 H 7.724 . 1 310 811 32 GLN C C 175.799 . 1 311 811 32 GLN CA C 56.562 . 1 312 811 32 GLN CB C 29.333 . 1 313 811 32 GLN CG C 34.437 . 1 314 811 32 GLN N N 117.600 . 1 315 811 32 GLN NE2 N 111.884 . 1 316 812 33 PHE H H 7.924 . 1 317 812 33 PHE HA H 4.515 . 1 318 812 33 PHE HB2 H 2.853 . 1 319 812 33 PHE HB3 H 3.180 . 1 320 812 33 PHE HD1 H 7.054 . 1 321 812 33 PHE HD2 H 7.054 . 1 322 812 33 PHE HE1 H 6.920 . 1 323 812 33 PHE HE2 H 6.920 . 1 324 812 33 PHE HZ H 6.895 . 1 325 812 33 PHE C C 176.035 . 1 326 812 33 PHE CA C 57.922 . 1 327 812 33 PHE CB C 39.054 . 1 328 812 33 PHE CD1 C 132.234 . 1 329 812 33 PHE CD2 C 132.234 . 1 330 812 33 PHE CE1 C 130.880 . 1 331 812 33 PHE CE2 C 130.880 . 1 332 812 33 PHE CZ C 129.284 . 1 333 812 33 PHE N N 119.875 . 1 334 813 34 ARG H H 8.286 . 1 335 813 34 ARG HA H 4.452 . 1 336 813 34 ARG HB2 H 1.756 . 1 337 813 34 ARG HB3 H 1.923 . 1 338 813 34 ARG HG2 H 1.614 . 1 339 813 34 ARG HG3 H 1.614 . 1 340 813 34 ARG HD2 H 3.200 . 1 341 813 34 ARG HD3 H 3.200 . 1 342 813 34 ARG C C 177.187 . 1 343 813 34 ARG CA C 55.527 . 1 344 813 34 ARG CB C 31.269 . 1 345 813 34 ARG CG C 26.995 . 1 346 813 34 ARG CD C 43.289 . 1 347 813 34 ARG N N 120.940 . 1 348 814 35 GLY H H 8.748 . 1 349 814 35 GLY HA2 H 3.824 . 1 350 814 35 GLY HA3 H 4.066 . 1 351 814 35 GLY C C 174.968 . 1 352 814 35 GLY CA C 46.702 . 1 353 814 35 GLY N N 110.509 . 1 354 815 36 SER H H 8.450 . 1 355 815 36 SER HA H 4.333 . 1 356 815 36 SER HB2 H 4.012 . 1 357 815 36 SER HB3 H 4.012 . 1 358 815 36 SER C C 174.792 . 1 359 815 36 SER CA C 58.779 . 1 360 815 36 SER CB C 63.720 . 1 361 815 36 SER N N 118.149 . 1 362 816 37 LYS H H 8.359 . 1 363 816 37 LYS HA H 4.033 . 1 364 816 37 LYS HB2 H 1.688 . 1 365 816 37 LYS HB3 H 1.843 . 1 366 816 37 LYS HG2 H 1.232 . 1 367 816 37 LYS HG3 H 1.232 . 1 368 816 37 LYS HD2 H 1.558 . 1 369 816 37 LYS HD3 H 1.558 . 1 370 816 37 LYS HE2 H 2.959 . 1 371 816 37 LYS HE3 H 2.959 . 1 372 816 37 LYS C C 175.409 . 1 373 816 37 LYS CA C 57.314 . 1 374 816 37 LYS CB C 31.179 . 1 375 816 37 LYS CG C 25.066 . 1 376 816 37 LYS CD C 29.051 . 1 377 816 37 LYS CE C 42.270 . 1 378 816 37 LYS N N 118.190 . 1 379 817 38 ARG H H 7.903 . 1 380 817 38 ARG HA H 4.150 . 1 381 817 38 ARG HB2 H 0.869 . 1 382 817 38 ARG HB3 H 0.950 . 1 383 817 38 ARG HG2 H 1.264 . 1 384 817 38 ARG HG3 H 1.358 . 1 385 817 38 ARG HD2 H 3.040 . 1 386 817 38 ARG HD3 H 2.870 . 1 387 817 38 ARG C C 174.772 . 1 388 817 38 ARG CA C 57.341 . 1 389 817 38 ARG CB C 32.230 . 1 390 817 38 ARG CG C 26.634 . 1 391 817 38 ARG CD C 43.702 . 1 392 817 38 ARG N N 117.347 . 1 393 818 39 PHE H H 7.761 . 1 394 818 39 PHE HA H 6.035 . 1 395 818 39 PHE HB2 H 2.685 . 1 396 818 39 PHE HB3 H 3.172 . 1 397 818 39 PHE HD1 H 7.182 . 1 398 818 39 PHE HD2 H 7.182 . 1 399 818 39 PHE HE1 H 6.952 . 1 400 818 39 PHE HE2 H 6.952 . 1 401 818 39 PHE HZ H 6.523 . 1 402 818 39 PHE C C 176.116 . 1 403 818 39 PHE CA C 55.356 . 1 404 818 39 PHE CB C 42.770 . 1 405 818 39 PHE CD1 C 132.132 . 1 406 818 39 PHE CD2 C 132.132 . 1 407 818 39 PHE CE1 C 131.112 . 1 408 818 39 PHE CE2 C 131.112 . 1 409 818 39 PHE CZ C 129.648 . 1 410 818 39 PHE N N 114.953 . 1 411 819 40 CYS H H 9.406 . 1 412 819 40 CYS HA H 2.904 . 1 413 819 40 CYS HB2 H 2.711 . 1 414 819 40 CYS HB3 H 2.426 . 1 415 819 40 CYS C C 173.976 . 1 416 819 40 CYS CA C 59.268 . 1 417 819 40 CYS CB C 31.863 . 1 418 819 40 CYS N N 124.445 . 1 419 820 41 SER H H 7.156 . 1 420 820 41 SER HA H 4.657 . 1 421 820 41 SER HB2 H 4.048 . 1 422 820 41 SER HB3 H 4.252 . 1 423 820 41 SER C C 174.408 . 1 424 820 41 SER CA C 57.054 . 1 425 820 41 SER CB C 65.225 . 1 426 820 41 SER N N 110.614 . 1 427 821 42 MET H H 9.056 . 1 428 821 42 MET HA H 4.246 . 1 429 821 42 MET HB2 H 2.044 . 1 430 821 42 MET HB3 H 2.103 . 1 431 821 42 MET HG2 H 2.552 . 1 432 821 42 MET HG3 H 2.668 . 1 433 821 42 MET HE H 2.071 . 1 434 821 42 MET C C 178.319 . 1 435 821 42 MET CA C 57.670 . 1 436 821 42 MET CB C 31.568 . 1 437 821 42 MET CG C 32.155 . 1 438 821 42 MET CE C 16.783 . 1 439 821 42 MET N N 121.123 . 1 440 822 43 THR H H 7.917 . 1 441 822 43 THR HA H 3.745 . 1 442 822 43 THR HB H 4.051 . 1 443 822 43 THR HG2 H 1.141 . 1 444 822 43 THR C C 176.126 . 1 445 822 43 THR CA C 66.289 . 1 446 822 43 THR CB C 68.521 . 1 447 822 43 THR CG2 C 21.925 . 1 448 822 43 THR N N 114.477 . 1 449 823 44 CYS H H 7.466 . 1 450 823 44 CYS HA H 3.649 . 1 451 823 44 CYS HB2 H 2.969 . 1 452 823 44 CYS HB3 H 2.969 . 1 453 823 44 CYS C C 175.560 . 1 454 823 44 CYS CA C 64.948 . 1 455 823 44 CYS CB C 30.626 . 1 456 823 44 CYS N N 121.900 . 1 457 824 45 ALA H H 7.215 . 1 458 824 45 ALA HA H 2.304 . 1 459 824 45 ALA HB H 1.145 . 1 460 824 45 ALA C C 179.422 . 1 461 824 45 ALA CA C 53.851 . 1 462 824 45 ALA CB C 18.747 . 1 463 824 45 ALA N N 118.651 . 1 464 825 46 LYS H H 7.581 . 1 465 825 46 LYS HA H 3.953 . 1 466 825 46 LYS HB2 H 1.723 . 1 467 825 46 LYS HB3 H 1.723 . 1 468 825 46 LYS HG2 H 1.373 . 1 469 825 46 LYS HG3 H 1.373 . 1 470 825 46 LYS HD2 H 1.596 . 1 471 825 46 LYS HD3 H 1.596 . 1 472 825 46 LYS HE2 H 2.877 . 1 473 825 46 LYS HE3 H 2.877 . 1 474 825 46 LYS C C 177.817 . 1 475 825 46 LYS CA C 57.554 . 1 476 825 46 LYS CB C 32.401 . 1 477 825 46 LYS CG C 24.900 . 1 478 825 46 LYS CD C 29.055 . 1 479 825 46 LYS CE C 42.066 . 1 480 825 46 LYS N N 115.448 . 1 481 826 47 ARG H H 7.296 . 1 482 826 47 ARG HA H 3.851 . 1 483 826 47 ARG HB2 H 0.950 . 1 484 826 47 ARG HB3 H 1.332 . 1 485 826 47 ARG HG2 H 1.384 . 1 486 826 47 ARG HG3 H 1.325 . 1 487 826 47 ARG HD2 H 2.899 . 1 488 826 47 ARG HD3 H 2.899 . 1 489 826 47 ARG C C 176.155 . 1 490 826 47 ARG CA C 56.812 . 1 491 826 47 ARG CB C 29.827 . 1 492 826 47 ARG CG C 27.200 . 1 493 826 47 ARG CD C 43.256 . 1 494 826 47 ARG N N 118.053 . 1 495 827 48 TYR H H 7.189 . 1 496 827 48 TYR HA H 4.199 . 1 497 827 48 TYR HB2 H 2.785 . 1 498 827 48 TYR HB3 H 2.698 . 1 499 827 48 TYR HD1 H 7.153 . 1 500 827 48 TYR HD2 H 7.153 . 1 501 827 48 TYR HE1 H 6.920 . 1 502 827 48 TYR HE2 H 6.920 . 1 503 827 48 TYR C C 174.530 . 1 504 827 48 TYR CA C 59.480 . 1 505 827 48 TYR CB C 39.469 . 1 506 827 48 TYR CD1 C 133.507 . 1 507 827 48 TYR CD2 C 133.507 . 1 508 827 48 TYR CE1 C 118.189 . 1 509 827 48 TYR CE2 C 118.189 . 1 510 827 48 TYR N N 119.352 . 1 511 828 49 ASN H H 7.392 . 1 512 828 49 ASN HA H 4.275 . 1 513 828 49 ASN HB2 H 2.556 . 1 514 828 49 ASN HB3 H 2.678 . 1 515 828 49 ASN HD21 H 6.681 . 1 516 828 49 ASN HD22 H 7.403 . 1 517 828 49 ASN CA C 55.292 . 1 518 828 49 ASN CB C 41.027 . 1 519 828 49 ASN N N 124.947 . 1 520 828 49 ASN ND2 N 112.523 . 1 stop_ save_