data_15670 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the free TAF3 PHD domain ; _BMRB_accession_number 15670 _BMRB_flat_file_name bmr15670.str _Entry_type original _Submission_date 2008-02-22 _Accession_date 2008-02-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of the free planthomeodomain finger of TFIID subunit TAF3' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'van Ingen' Hugo . . 2 'van Schaik' Frederik M.A . 3 Wienk Hans . . 4 Timmers Marc . . 5 Boelens Rolf . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 452 "13C chemical shifts" 247 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-22 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15671 TAF3-PHD_H3K4me3 stop_ _Original_release_date 2008-08-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Insight into the Recognition of the H3K4me3 Mark by the TFIID Subunit TAF3' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18682226 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'van Ingen' Hugo . . 2 'van Schaik' Frederik M.A. . 3 Wienk Hans . . 4 Ballering Joost . . 5 Rehmann Holger . . 6 Deschesne Annemarie C. . 7 Kruijzer John A.W. . 8 Liskamp Rob M.J. . 9 Timmers 'H. Th. Marc' . . 10 Boelens Rolf . . stop_ _Journal_abbreviation Structure _Journal_name_full Structure _Journal_volume 16 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1245 _Page_last 1256 _Year 2008 _Details . loop_ _Keyword 'histone modifications' NMR PHD TFIID stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TAF3-PHD finger' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TAF3_PHD $TAF3_PHD 'ZINC ION_1' $ZN 'ZINC ION_2' $ZN 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_TAF3_PHD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TAF3_PHD _Molecular_mass 8611.966 _Mol_thiol_state 'all other bound' loop_ _Biological_function 'transcription factor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; GSHMAMAYVIRDEWGNQIWI CPGCNKPDDGSPMIGCDDCD DWYHWPCVGIMAAPPEEMQW FCPKCANKIKKDKKH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 850 GLY 2 851 SER 3 852 HIS 4 853 MET 5 854 ALA 6 855 MET 7 856 ALA 8 857 TYR 9 858 VAL 10 859 ILE 11 860 ARG 12 861 ASP 13 862 GLU 14 863 TRP 15 864 GLY 16 865 ASN 17 866 GLN 18 867 ILE 19 868 TRP 20 869 ILE 21 870 CYS 22 871 PRO 23 872 GLY 24 873 CYS 25 874 ASN 26 875 LYS 27 876 PRO 28 877 ASP 29 878 ASP 30 879 GLY 31 880 SER 32 881 PRO 33 882 MET 34 883 ILE 35 884 GLY 36 885 CYS 37 886 ASP 38 887 ASP 39 888 CYS 40 889 ASP 41 890 ASP 42 891 TRP 43 892 TYR 44 893 HIS 45 894 TRP 46 895 PRO 47 896 CYS 48 897 VAL 49 898 GLY 50 899 ILE 51 900 MET 52 901 ALA 53 902 ALA 54 903 PRO 55 904 PRO 56 905 GLU 57 906 GLU 58 907 MET 59 908 GLN 60 909 TRP 61 910 PHE 62 911 CYS 63 912 PRO 64 913 LYS 65 914 CYS 66 915 ALA 67 916 ASN 68 917 LYS 69 918 ILE 70 919 LYS 71 920 LYS 72 921 ASP 73 922 LYS 74 923 LYS 75 924 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 15671 TAF3_PHD 100.00 75 100.00 100.00 6.26e-47 PDB 2K16 "Solution Structure Of The Free Taf3 Phd Domain" 100.00 75 100.00 100.00 6.26e-47 PDB 2K17 "Solution Structure Of The Taf3 Phd Domain In Complex With A H3k4me3 Peptide" 100.00 75 100.00 100.00 6.26e-47 DBJ BAE22792 "unnamed protein product [Mus musculus]" 90.67 554 100.00 100.00 7.27e-44 DBJ BAE32543 "unnamed protein product [Mus musculus]" 90.67 932 100.00 100.00 2.74e-44 EMBL CAC34476 "TAFII140 protein [Mus musculus]" 90.67 932 100.00 100.00 2.74e-44 GB AAH89030 "TAF3 RNA polymerase II, TATA box binding protein (TBP)-associated factor, partial [Mus musculus]" 90.67 948 100.00 100.00 2.89e-44 GB AAI37618 "TAF3 RNA polymerase II, TATA box binding protein (TBP)-associated factor [Mus musculus]" 90.67 932 100.00 100.00 2.74e-44 GB AAI37619 "TAF3 RNA polymerase II, TATA box binding protein (TBP)-associated factor [Mus musculus]" 90.67 932 100.00 100.00 2.74e-44 GB AAI72366 "TAF3 RNA polymerase II, TATA box binding protein (TBP)-associated factor, 140kDa [synthetic construct]" 90.67 929 97.06 97.06 2.33e-41 GB EDL08000 "TAF3 RNA polymerase II, TATA box binding protein (TBP)-associated factor [Mus musculus]" 90.67 932 100.00 100.00 2.74e-44 REF NP_001258271 "transcription initiation factor TFIID subunit 3 [Rattus norvegicus]" 90.67 930 100.00 100.00 4.93e-44 REF NP_082024 "transcription initiation factor TFIID subunit 3 [Mus musculus]" 90.67 932 100.00 100.00 2.74e-44 REF NP_114129 "transcription initiation factor TFIID subunit 3 [Homo sapiens]" 90.67 929 97.06 97.06 2.33e-41 REF XP_001157768 "PREDICTED: transcription initiation factor TFIID subunit 3 [Pan troglodytes]" 90.67 931 97.06 97.06 2.49e-41 REF XP_002808540 "PREDICTED: LOW QUALITY PROTEIN: transcription initiation factor TFIID subunit 3-like [Macaca mulatta]" 90.67 1116 98.53 98.53 2.43e-42 SP Q5HZG4 "RecName: Full=Transcription initiation factor TFIID subunit 3; AltName: Full=140 kDa TATA box-binding protein-associated factor" 90.67 932 100.00 100.00 2.74e-44 SP Q5VWG9 "RecName: Full=Transcription initiation factor TFIID subunit 3; AltName: Full=140 kDa TATA box-binding protein-associated factor" 90.67 929 97.06 97.06 2.33e-41 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 Feb 15 21:22:05 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN N 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 $TAF3_PHD . 10090 Eukaryota Metazoa Mus musculus 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 $TAF3_PHD 'recombinant technology' . Escherichia coli BL21 p 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 $TAF3_PHD 150 mM '[U-13C; U-15N]' 'potassium chloride' 150 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' ZnCl2 0.01 mM 'natural abundance' H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 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 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'all shifts referenced via 1H water shift and calibrated temperature' 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 water C 13 protons ppm 0.00 na indirect . . . 0.251449530 water H 1 protons ppm 4.751 internal direct . . . 1.000000000 water N 15 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-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TAF3_PHD _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 1 850 1 GLY HA2 H 3.895 0.001 2 2 850 1 GLY HA3 H 3.895 0.001 2 3 850 1 GLY CA C 43.705 0.000 1 4 851 2 SER HA H 4.563 0.001 1 5 851 2 SER HB2 H 3.866 0.002 2 6 851 2 SER HB3 H 3.866 0.002 2 7 851 2 SER CA C 58.435 0.000 1 8 851 2 SER CB C 64.144 0.029 1 9 852 3 HIS HA H 4.692 0.002 . 10 852 3 HIS HB2 H 3.119 0.002 . 11 852 3 HIS HB3 H 3.179 0.004 . 12 852 3 HIS HD2 H 7.069 0.000 . 13 852 3 HIS HE1 H 8.009 0.000 . 14 852 3 HIS CA C 56.356 0.071 . 15 852 3 HIS CB C 30.519 0.000 . 16 852 3 HIS CD2 C 119.963 0.000 . 17 852 3 HIS CE1 C 138.020 0.000 . 18 853 4 MET H H 8.378 0.000 1 19 853 4 MET HA H 4.433 0.002 1 20 853 4 MET HB2 H 2.061 0.000 2 21 853 4 MET HB3 H 2.061 0.000 2 22 853 4 MET HG2 H 1.961 0.004 2 23 853 4 MET HG3 H 1.961 0.004 2 24 854 5 ALA H H 8.386 0.003 1 25 854 5 ALA HA H 4.321 0.002 1 26 854 5 ALA HB H 1.413 0.002 . 27 854 5 ALA CA C 52.703 0.022 1 28 854 5 ALA CB C 19.235 0.009 1 29 854 5 ALA N N 125.438 0.007 1 30 855 6 MET H H 8.304 0.002 1 31 855 6 MET HA H 4.423 0.005 1 32 855 6 MET HB2 H 2.025 0.002 2 33 855 6 MET HB3 H 1.954 0.003 2 34 855 6 MET HG2 H 2.497 0.000 2 35 855 6 MET HG3 H 2.522 0.007 2 36 855 6 MET CA C 55.453 0.052 1 37 855 6 MET CB C 32.959 0.017 1 38 855 6 MET CG C 32.407 0.000 1 39 855 6 MET N N 119.523 0.031 1 40 856 7 ALA H H 8.174 0.003 1 41 856 7 ALA HA H 4.284 0.002 1 42 856 7 ALA HB H 1.332 0.002 . 43 856 7 ALA CA C 52.736 0.032 1 44 856 7 ALA CB C 19.590 0.017 1 45 856 7 ALA N N 124.393 0.017 1 46 857 8 TYR H H 8.311 0.002 1 47 857 8 TYR HA H 4.576 0.003 1 48 857 8 TYR HB2 H 2.899 0.003 2 49 857 8 TYR HB3 H 3.353 0.008 2 50 857 8 TYR HD1 H 7.061 0.003 3 51 857 8 TYR HD2 H 7.061 0.003 3 52 857 8 TYR HE1 H 6.830 0.004 3 53 857 8 TYR HE2 H 6.830 0.004 3 54 857 8 TYR CA C 57.850 0.000 1 55 857 8 TYR CB C 38.050 0.025 1 56 857 8 TYR CD1 C 133.261 0.044 3 57 857 8 TYR CE1 C 118.225 0.002 3 58 857 8 TYR N N 119.354 0.031 1 59 858 9 VAL H H 7.640 0.003 1 60 858 9 VAL HA H 4.355 0.007 1 61 858 9 VAL HB H 1.941 0.004 1 62 858 9 VAL HG1 H 0.767 0.002 . 63 858 9 VAL HG2 H 0.749 0.002 . 64 858 9 VAL CA C 61.607 0.028 1 65 858 9 VAL CB C 33.950 0.018 1 66 858 9 VAL CG1 C 20.916 0.069 2 67 858 9 VAL CG2 C 20.962 0.071 2 68 858 9 VAL N N 120.468 0.020 1 69 859 10 ILE H H 8.504 0.007 1 70 859 10 ILE HA H 4.249 0.004 1 71 859 10 ILE HB H 1.822 0.002 1 72 859 10 ILE HD1 H 0.831 0.004 . 73 859 10 ILE HG12 H 1.431 0.003 2 74 859 10 ILE HG13 H 1.102 0.004 2 75 859 10 ILE HG2 H 0.849 0.003 . 76 859 10 ILE CA C 60.718 0.021 1 77 859 10 ILE CB C 39.609 0.045 1 78 859 10 ILE CD1 C 13.171 0.057 1 79 859 10 ILE CG1 C 27.280 0.041 1 80 859 10 ILE CG2 C 17.669 0.019 1 81 859 10 ILE N N 124.941 0.023 1 82 860 11 ARG H H 8.227 0.001 1 83 860 11 ARG HA H 4.964 0.006 1 84 860 11 ARG HB2 H 1.590 0.002 2 85 860 11 ARG HB3 H 1.590 0.002 2 86 860 11 ARG HD2 H 3.012 0.002 2 87 860 11 ARG HD3 H 3.012 0.002 2 88 860 11 ARG HG2 H 1.453 0.003 2 89 860 11 ARG HG3 H 1.370 0.006 2 90 860 11 ARG CA C 54.539 0.000 1 91 860 11 ARG CB C 32.782 0.015 1 92 860 11 ARG CD C 43.278 0.007 1 93 860 11 ARG CG C 27.716 0.022 1 94 860 11 ARG N N 123.643 0.011 1 95 861 12 ASP H H 8.452 0.003 1 96 861 12 ASP HA H 4.584 0.002 1 97 861 12 ASP HB2 H 2.685 0.003 2 98 861 12 ASP HB3 H 3.164 0.003 2 99 861 12 ASP CA C 53.070 0.019 1 100 861 12 ASP CB C 41.459 0.051 1 101 861 12 ASP N N 122.054 0.034 1 102 862 13 GLU H H 8.793 0.001 1 103 862 13 GLU HA H 3.967 0.002 1 104 862 13 GLU HB2 H 1.561 0.003 2 105 862 13 GLU HB3 H 1.473 0.002 2 106 862 13 GLU HG2 H 1.357 0.003 2 107 862 13 GLU HG3 H 1.357 0.003 2 108 862 13 GLU CA C 57.936 0.035 1 109 862 13 GLU CB C 28.938 0.035 1 110 862 13 GLU CG C 35.102 0.023 1 111 862 13 GLU N N 118.062 0.009 1 112 863 14 TRP H H 7.985 0.002 1 113 863 14 TRP HA H 4.712 0.003 1 114 863 14 TRP HB2 H 3.168 0.003 2 115 863 14 TRP HB3 H 3.503 0.002 2 116 863 14 TRP HD1 H 7.231 0.004 1 117 863 14 TRP HE1 H 10.015 0.003 1 118 863 14 TRP HE3 H 7.641 0.002 1 119 863 14 TRP HH2 H 7.188 0.005 1 120 863 14 TRP HZ2 H 7.432 0.004 1 121 863 14 TRP HZ3 H 7.139 0.003 1 122 863 14 TRP CA C 57.056 0.024 1 123 863 14 TRP CB C 29.179 0.038 1 124 863 14 TRP CD1 C 127.077 0.095 1 125 863 14 TRP CE3 C 120.769 0.001 1 126 863 14 TRP CH2 C 124.738 0.011 1 127 863 14 TRP CZ2 C 114.865 0.015 1 128 863 14 TRP CZ3 C 122.204 0.000 1 129 863 14 TRP N N 120.618 0.020 1 130 863 14 TRP NE1 N 129.147 0.009 1 131 864 15 GLY H H 8.096 0.002 1 132 864 15 GLY HA2 H 4.220 0.002 2 133 864 15 GLY HA3 H 3.652 0.002 2 134 864 15 GLY CA C 45.396 0.010 1 135 864 15 GLY N N 108.151 0.012 1 136 865 16 ASN H H 8.693 0.002 1 137 865 16 ASN HA H 4.684 0.002 1 138 865 16 ASN HB2 H 2.909 0.003 2 139 865 16 ASN HB3 H 2.651 0.003 2 140 865 16 ASN HD21 H 7.161 0.002 2 141 865 16 ASN HD22 H 8.583 0.004 2 142 865 16 ASN CA C 53.250 0.037 1 143 865 16 ASN CB C 38.791 0.037 1 144 865 16 ASN N N 120.811 0.015 1 145 865 16 ASN ND2 N 117.661 0.037 1 146 866 17 GLN H H 8.574 0.002 1 147 866 17 GLN HA H 4.412 0.003 1 148 866 17 GLN HB2 H 1.637 0.003 2 149 866 17 GLN HB3 H 1.718 0.002 2 150 866 17 GLN HE21 H 6.835 0.002 2 151 866 17 GLN HE22 H 7.255 0.001 2 152 866 17 GLN HG2 H 2.126 0.005 2 153 866 17 GLN HG3 H 1.850 0.003 2 154 866 17 GLN CA C 55.989 0.011 1 155 866 17 GLN CB C 29.549 0.044 1 156 866 17 GLN CG C 34.121 0.042 1 157 866 17 GLN N N 121.338 0.026 1 158 866 17 GLN NE2 N 111.881 0.025 1 159 867 18 ILE H H 8.342 0.005 1 160 867 18 ILE HA H 4.213 0.003 1 161 867 18 ILE HB H 1.706 0.004 1 162 867 18 ILE HD1 H 0.787 0.005 . 163 867 18 ILE HG12 H 1.344 0.004 2 164 867 18 ILE HG13 H 1.029 0.003 2 165 867 18 ILE HG2 H 0.910 0.003 . 166 867 18 ILE CA C 60.038 0.032 1 167 867 18 ILE CB C 40.045 0.031 1 168 867 18 ILE CD1 C 13.317 0.016 1 169 867 18 ILE CG1 C 27.014 0.030 1 170 867 18 ILE CG2 C 17.782 0.044 1 171 867 18 ILE N N 124.393 0.030 1 172 868 19 TRP H H 8.295 0.003 1 173 868 19 TRP HA H 4.797 0.006 1 174 868 19 TRP HB2 H 2.914 0.003 2 175 868 19 TRP HB3 H 3.233 0.005 2 176 868 19 TRP HD1 H 6.998 0.004 1 177 868 19 TRP HE1 H 9.422 0.004 1 178 868 19 TRP HE3 H 7.575 0.005 1 179 868 19 TRP HH2 H 6.795 0.004 1 180 868 19 TRP HZ2 H 7.094 0.004 1 181 868 19 TRP HZ3 H 6.816 0.003 1 182 868 19 TRP CA C 57.586 0.000 1 183 868 19 TRP CB C 30.728 0.061 1 184 868 19 TRP CD1 C 127.072 0.012 1 185 868 19 TRP CE3 C 121.319 0.000 1 186 868 19 TRP CH2 C 123.804 0.040 1 187 868 19 TRP CZ2 C 113.950 0.025 1 188 868 19 TRP CZ3 C 121.320 0.000 1 189 868 19 TRP N N 126.039 0.014 1 190 868 19 TRP NE1 N 128.518 0.003 1 191 869 20 ILE H H 8.144 0.003 1 192 869 20 ILE HA H 3.996 0.004 1 193 869 20 ILE HB H 1.670 0.004 1 194 869 20 ILE HD1 H 0.651 0.003 . 195 869 20 ILE HG12 H 1.354 0.002 2 196 869 20 ILE HG13 H 1.057 0.003 2 197 869 20 ILE HG2 H 0.557 0.003 . 198 869 20 ILE CA C 58.838 0.011 1 199 869 20 ILE CB C 38.780 0.037 1 200 869 20 ILE CD1 C 11.521 0.018 1 201 869 20 ILE CG1 C 26.861 0.018 1 202 869 20 ILE CG2 C 17.150 0.026 1 203 869 20 ILE N N 121.513 0.011 1 204 870 21 CYS H H 7.899 0.002 . 205 870 21 CYS HA H 5.146 0.003 . 206 870 21 CYS HB2 H 2.115 0.004 . 207 870 21 CYS HB3 H 3.582 0.003 . 208 870 21 CYS CA C 55.850 0.000 . 209 870 21 CYS CB C 32.628 0.037 . 210 870 21 CYS N N 131.302 0.019 . 211 871 22 PRO HA H 4.337 0.003 1 212 871 22 PRO HB2 H 2.215 0.003 2 213 871 22 PRO HB3 H 1.768 0.004 2 214 871 22 PRO HD2 H 1.718 0.008 2 215 871 22 PRO HD3 H 4.399 0.004 2 216 871 22 PRO HG2 H 1.440 0.007 2 217 871 22 PRO HG3 H 1.542 0.002 2 218 871 22 PRO CA C 63.205 0.040 1 219 871 22 PRO CB C 31.958 0.029 1 220 871 22 PRO CD C 50.959 0.033 1 221 871 22 PRO CG C 27.820 0.026 1 222 872 23 GLY H H 8.863 0.002 1 223 872 23 GLY HA2 H 4.262 0.002 2 224 872 23 GLY HA3 H 3.895 0.002 2 225 872 23 GLY CA C 46.313 0.041 1 226 872 23 GLY N N 108.266 0.014 1 227 873 24 CYS H H 7.693 0.003 . 228 873 24 CYS HA H 5.053 0.002 . 229 873 24 CYS HB2 H 3.178 0.003 . 230 873 24 CYS HB3 H 3.247 0.002 . 231 873 24 CYS CA C 57.484 0.000 . 232 873 24 CYS CB C 32.338 0.036 . 233 873 24 CYS N N 116.976 0.035 . 234 874 25 ASN H H 8.905 0.002 1 235 874 25 ASN HA H 4.409 0.002 1 236 874 25 ASN HB2 H 2.877 0.004 2 237 874 25 ASN HB3 H 3.141 0.005 2 238 874 25 ASN HD21 H 6.758 0.002 2 239 874 25 ASN HD22 H 7.476 0.002 2 240 874 25 ASN CA C 55.309 0.024 1 241 874 25 ASN CB C 37.960 0.007 1 242 874 25 ASN N N 120.564 0.029 1 243 874 25 ASN ND2 N 112.116 0.037 1 244 875 26 LYS H H 8.486 0.002 1 245 875 26 LYS HA H 4.995 0.003 1 246 875 26 LYS HB2 H 2.385 0.004 2 247 875 26 LYS HB3 H 2.099 0.003 2 248 875 26 LYS HD2 H 1.741 0.005 2 249 875 26 LYS HD3 H 1.741 0.005 2 250 875 26 LYS HE2 H 3.064 0.003 2 251 875 26 LYS HE3 H 3.064 0.003 2 252 875 26 LYS HG2 H 1.471 0.004 2 253 875 26 LYS HG3 H 1.649 0.004 2 254 875 26 LYS CA C 54.075 0.000 1 255 875 26 LYS CB C 33.194 0.069 1 256 875 26 LYS CD C 29.001 0.057 1 257 875 26 LYS CE C 42.380 0.022 1 258 875 26 LYS CG C 25.052 0.039 1 259 875 26 LYS N N 119.459 0.036 1 260 876 27 PRO HA H 5.131 0.004 1 261 876 27 PRO HB2 H 2.163 0.002 2 262 876 27 PRO HB3 H 2.112 0.003 2 263 876 27 PRO HD2 H 3.770 0.004 2 264 876 27 PRO HD3 H 3.732 0.006 2 265 876 27 PRO HG2 H 1.923 0.003 2 266 876 27 PRO HG3 H 1.976 0.000 2 267 876 27 PRO CA C 61.993 0.016 1 268 876 27 PRO CB C 33.632 0.053 1 269 876 27 PRO CD C 50.711 0.030 1 270 876 27 PRO CG C 27.052 0.019 1 271 877 28 ASP H H 8.298 0.006 1 272 877 28 ASP HA H 4.626 0.001 1 273 877 28 ASP HB2 H 2.844 0.003 2 274 877 28 ASP HB3 H 2.844 0.003 2 275 877 28 ASP CA C 55.416 0.072 1 276 877 28 ASP CB C 42.502 0.008 1 277 877 28 ASP N N 120.207 0.025 1 278 878 29 ASP H H 9.343 0.003 1 279 878 29 ASP HA H 4.800 0.004 1 280 878 29 ASP HB2 H 3.099 0.004 2 281 878 29 ASP HB3 H 2.628 0.002 2 282 878 29 ASP CA C 52.727 0.000 1 283 878 29 ASP CB C 41.327 0.040 1 284 878 29 ASP N N 128.639 0.017 1 285 879 30 GLY H H 8.782 0.003 1 286 879 30 GLY HA2 H 4.387 0.002 2 287 879 30 GLY HA3 H 3.708 0.002 2 288 879 30 GLY CA C 45.273 0.053 1 289 879 30 GLY N N 110.555 0.016 1 290 880 31 SER H H 8.363 0.002 1 291 880 31 SER HA H 4.626 0.002 1 292 880 31 SER HB2 H 3.929 0.003 2 293 880 31 SER HB3 H 4.039 0.002 2 294 880 31 SER CA C 57.886 0.017 1 295 880 31 SER CB C 61.763 0.020 1 296 880 31 SER N N 119.302 0.016 1 297 881 32 PRO HA H 3.912 0.003 1 298 881 32 PRO HB2 H 0.816 0.002 2 299 881 32 PRO HB3 H -0.211 0.003 2 300 881 32 PRO HD2 H 3.582 0.003 2 301 881 32 PRO HD3 H 3.324 0.004 2 302 881 32 PRO HG2 H 1.102 0.003 2 303 881 32 PRO HG3 H 1.319 0.003 2 304 881 32 PRO CA C 64.883 0.028 1 305 881 32 PRO CB C 30.773 0.022 1 306 881 32 PRO CD C 50.187 0.029 1 307 881 32 PRO CG C 27.692 0.018 1 308 882 33 MET H H 8.125 0.004 1 309 882 33 MET HA H 5.373 0.005 1 310 882 33 MET HB2 H 2.136 0.003 2 311 882 33 MET HB3 H 1.960 0.005 2 312 882 33 MET HE H 1.348 0.004 . 313 882 33 MET HG2 H 2.028 0.002 2 314 882 33 MET HG3 H 2.777 0.005 2 315 882 33 MET CA C 54.339 0.041 1 316 882 33 MET CB C 39.490 0.034 1 317 882 33 MET CE C 17.179 0.031 1 318 882 33 MET CG C 33.795 0.012 1 319 882 33 MET N N 120.117 0.008 1 320 883 34 ILE H H 9.555 0.003 1 321 883 34 ILE HA H 4.510 0.005 1 322 883 34 ILE HB H 1.241 0.003 1 323 883 34 ILE HD1 H -0.036 0.003 . 324 883 34 ILE HG12 H 1.207 0.005 2 325 883 34 ILE HG13 H 0.410 0.002 2 326 883 34 ILE HG2 H -0.206 0.002 . 327 883 34 ILE CA C 59.407 0.021 1 328 883 34 ILE CB C 43.067 0.013 1 329 883 34 ILE CD1 C 14.650 0.024 1 330 883 34 ILE CG1 C 28.803 0.026 1 331 883 34 ILE CG2 C 13.016 0.021 1 332 883 34 ILE N N 122.573 0.029 1 333 884 35 GLY H H 7.538 0.003 1 334 884 35 GLY HA2 H 3.730 0.002 2 335 884 35 GLY HA3 H 1.295 0.002 2 336 884 35 GLY CA C 42.560 0.031 1 337 884 35 GLY N N 115.864 0.032 1 338 885 36 CYS H H 8.418 0.003 . 339 885 36 CYS HA H 4.492 0.004 . 340 885 36 CYS HB2 H 3.423 0.005 . 341 885 36 CYS HB3 H 2.734 0.003 . 342 885 36 CYS CA C 60.173 0.044 . 343 885 36 CYS CB C 31.692 0.059 . 344 886 37 ASP H H 9.003 0.003 1 345 886 37 ASP HA H 4.668 0.003 1 346 886 37 ASP HB2 H 2.104 0.003 2 347 886 37 ASP HB3 H 2.566 0.003 2 348 886 37 ASP CA C 57.310 0.022 1 349 886 37 ASP CB C 41.929 0.017 1 350 886 37 ASP N N 128.670 0.012 1 351 887 38 ASP H H 9.607 0.004 1 352 887 38 ASP HA H 5.105 0.006 1 353 887 38 ASP HB2 H 2.557 0.002 2 354 887 38 ASP HB3 H 3.593 0.002 2 355 887 38 ASP CA C 55.829 0.036 1 356 887 38 ASP CB C 43.796 0.059 1 357 887 38 ASP N N 123.201 0.043 1 358 888 39 CYS H H 8.151 0.003 . 359 888 39 CYS HA H 4.769 0.005 . 360 888 39 CYS HB2 H 3.256 0.003 . 361 888 39 CYS HB3 H 2.720 0.002 . 362 888 39 CYS CA C 59.711 0.000 . 363 888 39 CYS CB C 31.861 0.018 . 364 888 39 CYS N N 119.601 0.026 . 365 889 40 ASP H H 7.840 0.005 1 366 889 40 ASP HA H 4.748 0.004 1 367 889 40 ASP HB2 H 3.199 0.004 2 368 889 40 ASP HB3 H 2.695 0.001 2 369 889 40 ASP CA C 55.714 0.000 1 370 889 40 ASP CB C 41.565 0.026 1 371 889 40 ASP N N 116.936 0.016 1 372 890 41 ASP H H 8.593 0.002 1 373 890 41 ASP HA H 5.019 0.005 1 374 890 41 ASP HB2 H 2.526 0.003 2 375 890 41 ASP HB3 H 3.043 0.004 2 376 890 41 ASP CA C 55.831 0.000 1 377 890 41 ASP CB C 42.921 0.055 1 378 890 41 ASP N N 121.152 0.019 1 379 891 42 TRP H H 8.851 0.001 1 380 891 42 TRP HA H 5.258 0.005 1 381 891 42 TRP HB2 H 2.605 0.002 2 382 891 42 TRP HB3 H 2.439 0.003 2 383 891 42 TRP HD1 H 6.658 0.013 1 384 891 42 TRP HE1 H 9.331 0.006 1 385 891 42 TRP HE3 H 6.884 0.004 1 386 891 42 TRP HH2 H 7.070 0.003 1 387 891 42 TRP HZ2 H 7.310 0.002 1 388 891 42 TRP HZ3 H 6.853 0.005 1 389 891 42 TRP CA C 56.602 0.055 1 390 891 42 TRP CB C 31.151 0.051 1 391 891 42 TRP CD1 C 127.311 0.005 1 392 891 42 TRP CE3 C 119.888 0.000 1 393 891 42 TRP CH2 C 123.296 0.017 1 394 891 42 TRP CZ2 C 113.902 0.019 1 395 891 42 TRP CZ3 C 120.848 0.000 1 396 891 42 TRP N N 121.451 0.015 1 397 891 42 TRP NE1 N 129.544 0.017 1 398 892 43 TYR H H 9.127 0.003 1 399 892 43 TYR HA H 5.704 0.005 1 400 892 43 TYR HB2 H 2.945 0.003 2 401 892 43 TYR HB3 H 2.636 0.003 2 402 892 43 TYR HD1 H 7.099 0.004 3 403 892 43 TYR HD2 H 7.099 0.004 3 404 892 43 TYR CA C 54.926 0.027 1 405 892 43 TYR CB C 43.649 0.031 1 406 892 43 TYR N N 116.073 0.016 1 407 893 44 HIS H H 8.920 0.004 . 408 893 44 HIS HA H 4.957 0.007 . 409 893 44 HIS HB2 H 4.338 0.002 . 410 893 44 HIS HB3 H 3.689 0.003 . 411 893 44 HIS HD2 H 7.555 0.005 . 412 893 44 HIS HE1 H 7.560 0.004 . 413 893 44 HIS HE2 H 10.705 0.003 . 414 893 44 HIS CA C 58.632 0.000 . 415 893 44 HIS CB C 31.391 0.016 . 416 893 44 HIS CD2 C 119.384 0.025 . 417 893 44 HIS CE1 C 139.815 0.054 . 418 893 44 HIS N N 119.657 0.018 . 419 894 45 TRP H H 8.369 0.002 1 420 894 45 TRP HA H 4.436 0.003 1 421 894 45 TRP HB2 H 3.737 0.004 2 422 894 45 TRP HB3 H 3.265 0.003 2 423 894 45 TRP HD1 H 6.376 0.003 1 424 894 45 TRP HE1 H 9.355 0.003 1 425 894 45 TRP HE3 H 7.318 0.006 1 426 894 45 TRP HH2 H 7.154 0.004 1 427 894 45 TRP HZ2 H 7.401 0.003 1 428 894 45 TRP HZ3 H 6.925 0.004 1 429 894 45 TRP CA C 60.928 0.077 1 430 894 45 TRP CB C 25.982 0.070 1 431 894 45 TRP CD1 C 120.323 0.058 1 432 894 45 TRP CE3 C 120.982 0.014 1 433 894 45 TRP CH2 C 124.775 0.059 1 434 894 45 TRP CZ2 C 113.788 0.019 1 435 894 45 TRP CZ3 C 120.914 0.099 1 436 894 45 TRP N N 122.237 0.024 1 437 894 45 TRP NE1 N 125.577 0.016 1 438 895 46 PRO HA H 4.518 0.003 1 439 895 46 PRO HB2 H 2.075 0.003 2 440 895 46 PRO HB3 H 2.447 0.003 2 441 895 46 PRO HD2 H 4.254 0.003 2 442 895 46 PRO HD3 H 4.061 0.003 2 443 895 46 PRO HG2 H 2.138 0.004 2 444 895 46 PRO HG3 H 2.212 0.005 2 445 895 46 PRO CA C 65.691 0.051 1 446 895 46 PRO CB C 30.724 0.060 1 447 895 46 PRO CD C 50.811 0.022 1 448 895 46 PRO CG C 28.420 0.048 1 449 896 47 CYS H H 7.362 0.002 . 450 896 47 CYS HA H 4.272 0.003 . 451 896 47 CYS HB2 H 3.631 0.002 . 452 896 47 CYS HB3 H 3.286 0.002 . 453 896 47 CYS CA C 62.939 0.019 . 454 896 47 CYS CB C 29.110 0.025 . 455 896 47 CYS N N 118.116 0.021 . 456 897 48 VAL H H 7.596 0.004 1 457 897 48 VAL HA H 4.695 0.002 1 458 897 48 VAL HB H 2.704 0.004 1 459 897 48 VAL HG1 H 0.670 0.004 . 460 897 48 VAL HG2 H 0.690 0.003 . 461 897 48 VAL CA C 60.124 0.067 1 462 897 48 VAL CB C 31.827 0.005 1 463 897 48 VAL CG1 C 23.671 0.025 2 464 897 48 VAL CG2 C 18.104 0.060 2 465 897 48 VAL N N 109.085 0.020 1 466 898 49 GLY H H 7.506 0.001 1 467 898 49 GLY HA2 H 3.985 0.003 2 468 898 49 GLY HA3 H 3.823 0.004 2 469 898 49 GLY CA C 46.915 0.028 1 470 898 49 GLY N N 108.979 0.024 1 471 899 50 ILE H H 7.819 0.003 1 472 899 50 ILE HA H 3.953 0.003 1 473 899 50 ILE HB H 1.247 0.003 1 474 899 50 ILE HD1 H 0.105 0.002 . 475 899 50 ILE HG12 H 0.885 0.004 2 476 899 50 ILE HG13 H 0.828 0.004 2 477 899 50 ILE HG2 H -0.222 0.003 . 478 899 50 ILE CA C 60.512 0.025 1 479 899 50 ILE CB C 37.880 0.045 1 480 899 50 ILE CD1 C 11.728 0.046 1 481 899 50 ILE CG1 C 26.866 0.034 1 482 899 50 ILE CG2 C 16.475 0.043 1 483 899 50 ILE N N 120.835 0.018 1 484 900 51 MET H H 8.578 0.002 1 485 900 51 MET HA H 4.645 0.003 1 486 900 51 MET HB2 H 2.180 0.003 2 487 900 51 MET HB3 H 1.863 0.004 2 488 900 51 MET HG2 H 2.441 0.003 2 489 900 51 MET HG3 H 2.590 0.004 2 490 900 51 MET CA C 54.548 0.027 1 491 900 51 MET CB C 33.635 0.038 1 492 900 51 MET CG C 32.196 0.047 1 493 900 51 MET N N 123.270 0.009 1 494 901 52 ALA H H 7.196 0.003 1 495 901 52 ALA HA H 4.245 0.003 1 496 901 52 ALA HB H 1.235 0.003 . 497 901 52 ALA CA C 50.800 0.040 1 498 901 52 ALA CB C 21.430 0.009 1 499 901 52 ALA N N 121.836 0.025 1 500 902 53 ALA H H 8.395 0.004 1 501 902 53 ALA HA H 3.874 0.003 1 502 902 53 ALA HB H 1.418 0.002 . 503 902 53 ALA CA C 50.715 0.021 1 504 902 53 ALA CB C 17.668 0.012 1 505 902 53 ALA N N 123.786 0.009 1 506 903 54 PRO HA H 4.541 0.002 1 507 903 54 PRO HB2 H 1.846 0.003 2 508 903 54 PRO HB3 H 2.197 0.003 2 509 903 54 PRO HD2 H 3.128 0.003 2 510 903 54 PRO HD3 H 3.406 0.003 2 511 903 54 PRO HG2 H 1.577 0.004 2 512 903 54 PRO HG3 H 1.821 0.004 2 513 903 54 PRO CA C 61.091 0.041 1 514 903 54 PRO CB C 30.781 0.028 1 515 903 54 PRO CD C 50.538 0.036 1 516 903 54 PRO CG C 27.149 0.047 1 517 904 55 PRO HA H 4.420 0.002 1 518 904 55 PRO HB2 H 1.899 0.002 2 519 904 55 PRO HB3 H 2.409 0.002 2 520 904 55 PRO HD2 H 3.781 0.002 2 521 904 55 PRO HD3 H 3.616 0.002 2 522 904 55 PRO HG2 H 2.047 0.003 2 523 904 55 PRO HG3 H 2.047 0.003 2 524 904 55 PRO CA C 63.059 0.011 1 525 904 55 PRO CB C 32.236 0.018 1 526 904 55 PRO CD C 50.504 0.010 1 527 904 55 PRO CG C 27.810 0.055 1 528 905 56 GLU H H 8.695 0.002 1 529 905 56 GLU HA H 4.061 0.002 1 530 905 56 GLU HB2 H 2.062 0.002 2 531 905 56 GLU HB3 H 2.062 0.002 2 532 905 56 GLU HG2 H 2.372 0.004 2 533 905 56 GLU HG3 H 2.372 0.004 2 534 905 56 GLU CA C 58.728 0.009 1 535 905 56 GLU CB C 30.028 0.015 1 536 905 56 GLU CG C 36.489 0.027 1 537 905 56 GLU N N 122.668 0.041 1 538 906 57 GLU H H 8.901 0.001 1 539 906 57 GLU HA H 4.211 0.002 1 540 906 57 GLU HB2 H 2.069 0.004 2 541 906 57 GLU HB3 H 2.142 0.003 2 542 906 57 GLU HG2 H 2.296 0.004 2 543 906 57 GLU HG3 H 2.237 0.005 2 544 906 57 GLU CA C 57.136 0.007 1 545 906 57 GLU CB C 28.659 0.046 1 546 906 57 GLU CG C 36.332 0.030 1 547 906 57 GLU N N 115.798 0.025 1 548 907 58 MET H H 7.646 0.003 1 549 907 58 MET HA H 4.441 0.005 1 550 907 58 MET HB2 H 1.976 0.003 2 551 907 58 MET HB3 H 2.101 0.005 2 552 907 58 MET HG2 H 2.548 0.003 2 553 907 58 MET HG3 H 2.603 0.003 2 554 907 58 MET CA C 55.477 0.068 1 555 907 58 MET CB C 34.221 0.035 1 556 907 58 MET CG C 32.153 0.052 1 557 907 58 MET N N 120.772 0.028 1 558 908 59 GLN H H 8.431 0.003 1 559 908 59 GLN HA H 4.397 0.002 1 560 908 59 GLN HB2 H 1.847 0.002 2 561 908 59 GLN HB3 H 1.607 0.003 2 562 908 59 GLN HE21 H 6.948 0.002 2 563 908 59 GLN HE22 H 7.760 0.002 2 564 908 59 GLN HG2 H 2.297 0.002 2 565 908 59 GLN HG3 H 2.130 0.004 2 566 908 59 GLN CA C 55.712 0.030 1 567 908 59 GLN CB C 31.157 0.037 1 568 908 59 GLN CG C 34.933 0.056 1 569 908 59 GLN N N 124.270 0.035 1 570 908 59 GLN NE2 N 113.045 0.045 1 571 909 60 TRP H H 9.120 0.004 1 572 909 60 TRP HA H 4.285 0.002 1 573 909 60 TRP HB2 H 2.733 0.003 2 574 909 60 TRP HB3 H 3.069 0.003 2 575 909 60 TRP HD1 H 7.143 0.004 1 576 909 60 TRP HE1 H 9.958 0.002 1 577 909 60 TRP HE3 H 7.157 0.005 1 578 909 60 TRP HH2 H 6.176 0.006 1 579 909 60 TRP HZ2 H 6.939 0.004 1 580 909 60 TRP HZ3 H 6.554 0.004 1 581 909 60 TRP CA C 59.270 0.058 1 582 909 60 TRP CB C 31.030 0.068 1 583 909 60 TRP CD1 C 126.107 0.038 1 584 909 60 TRP CE3 C 122.085 0.014 1 585 909 60 TRP CH2 C 122.622 0.040 1 586 909 60 TRP CZ2 C 113.478 0.058 1 587 909 60 TRP CZ3 C 120.089 0.022 1 588 909 60 TRP N N 126.189 0.029 1 589 909 60 TRP NE1 N 128.781 0.023 1 590 910 61 PHE H H 6.687 0.003 1 591 910 61 PHE HA H 5.277 0.004 1 592 910 61 PHE HB2 H 2.528 0.004 2 593 910 61 PHE HB3 H 2.250 0.003 2 594 910 61 PHE HD1 H 7.019 0.004 3 595 910 61 PHE HD2 H 7.019 0.004 3 596 910 61 PHE HE1 H 7.115 0.005 3 597 910 61 PHE HE2 H 7.115 0.005 3 598 910 61 PHE HZ H 7.142 0.000 1 599 910 61 PHE CA C 54.138 0.024 1 600 910 61 PHE CB C 41.308 0.044 1 601 910 61 PHE CD1 C 131.338 0.167 3 602 910 61 PHE CE1 C 131.533 0.118 3 603 910 61 PHE CZ C 129.661 0.000 1 604 910 61 PHE N N 123.174 0.017 1 605 911 62 CYS H H 9.222 0.003 . 606 911 62 CYS HA H 3.638 0.003 . 607 911 62 CYS HB2 H 3.220 0.003 . 608 911 62 CYS HB3 H 2.499 0.005 . 609 911 62 CYS CA C 56.879 0.031 . 610 911 62 CYS CB C 29.711 0.050 . 611 911 62 CYS N N 126.400 0.027 . 612 912 63 PRO HA H 4.111 0.003 1 613 912 63 PRO HB2 H 1.890 0.004 2 614 912 63 PRO HB3 H 2.392 0.001 2 615 912 63 PRO HD2 H 3.309 0.007 2 616 912 63 PRO HD3 H 3.309 0.007 2 617 912 63 PRO HG2 H 1.969 0.004 2 618 912 63 PRO HG3 H 2.067 0.005 2 619 912 63 PRO CA C 65.616 0.016 1 620 912 63 PRO CB C 32.177 0.024 1 621 912 63 PRO CD C 49.360 0.000 1 622 912 63 PRO CG C 27.966 0.030 1 623 913 64 LYS H H 7.931 0.006 1 624 913 64 LYS HA H 4.189 0.003 1 625 913 64 LYS HB2 H 1.955 0.004 2 626 913 64 LYS HB3 H 2.018 0.003 2 627 913 64 LYS HD2 H 1.873 0.002 2 628 913 64 LYS HD3 H 1.774 0.003 2 629 913 64 LYS HE2 H 3.084 0.007 2 630 913 64 LYS HE3 H 3.084 0.007 2 631 913 64 LYS HG2 H 1.405 0.003 2 632 913 64 LYS HG3 H 1.609 0.003 2 633 913 64 LYS CA C 59.324 0.025 1 634 913 64 LYS CB C 32.945 0.035 1 635 913 64 LYS CD C 29.340 0.035 1 636 913 64 LYS CE C 42.332 0.035 1 637 913 64 LYS CG C 25.367 0.044 1 638 913 64 LYS N N 117.200 0.022 1 639 914 65 CYS H H 8.481 0.003 . 640 914 65 CYS HA H 3.909 0.003 . 641 914 65 CYS HB2 H 2.978 0.003 . 642 914 65 CYS HB3 H 2.795 0.002 . 643 914 65 CYS CA C 63.754 0.053 . 644 914 65 CYS CB C 29.907 0.025 . 645 914 65 CYS N N 125.354 0.027 . 646 915 66 ALA H H 8.904 0.004 1 647 915 66 ALA HA H 3.765 0.003 1 648 915 66 ALA HB H 1.190 0.004 . 649 915 66 ALA CA C 54.523 0.009 1 650 915 66 ALA CB C 18.298 0.035 1 651 915 66 ALA N N 121.697 0.023 1 652 916 67 ASN H H 7.510 0.004 1 653 916 67 ASN HA H 4.604 0.004 1 654 916 67 ASN HB2 H 2.723 0.004 2 655 916 67 ASN HB3 H 2.831 0.003 2 656 916 67 ASN HD21 H 6.928 0.001 2 657 916 67 ASN HD22 H 7.669 0.001 2 658 916 67 ASN CA C 53.908 0.000 1 659 916 67 ASN CB C 38.936 0.051 1 660 916 67 ASN N N 113.992 0.012 1 661 916 67 ASN ND2 N 113.608 0.029 1 662 917 68 LYS H H 7.425 0.005 1 663 917 68 LYS HA H 4.113 0.002 1 664 917 68 LYS HB2 H 1.749 0.003 2 665 917 68 LYS HB3 H 1.812 0.003 2 666 917 68 LYS HD2 H 1.664 0.002 2 667 917 68 LYS HD3 H 1.664 0.002 2 668 917 68 LYS HE2 H 2.931 0.004 2 669 917 68 LYS HE3 H 2.931 0.004 2 670 917 68 LYS HG2 H 1.483 0.002 2 671 917 68 LYS HG3 H 1.369 0.002 2 672 917 68 LYS CA C 57.657 0.008 1 673 917 68 LYS CB C 32.933 0.015 1 674 917 68 LYS CD C 29.578 0.059 1 675 917 68 LYS CE C 42.050 0.024 1 676 917 68 LYS CG C 25.017 0.042 1 677 917 68 LYS N N 120.103 0.028 1 678 918 69 ILE H H 7.855 0.009 1 679 918 69 ILE HA H 3.925 0.001 1 680 918 69 ILE HB H 1.740 0.002 1 681 918 69 ILE HD1 H 0.598 0.006 . 682 918 69 ILE HG12 H 1.370 0.002 2 683 918 69 ILE HG13 H 1.053 0.003 2 684 918 69 ILE HG2 H 0.787 0.002 . 685 918 69 ILE CA C 61.938 0.029 1 686 918 69 ILE CB C 38.189 0.027 1 687 918 69 ILE CD1 C 12.677 0.011 1 688 918 69 ILE CG1 C 27.711 0.033 1 689 918 69 ILE CG2 C 17.388 0.026 1 690 918 69 ILE N N 120.381 0.010 1 691 919 70 LYS H H 8.081 0.003 1 692 919 70 LYS HA H 4.243 0.003 1 693 919 70 LYS HB2 H 1.735 0.003 2 694 919 70 LYS HB3 H 1.808 0.001 2 695 919 70 LYS HD2 H 1.616 0.001 2 696 919 70 LYS HD3 H 1.616 0.001 2 697 919 70 LYS HE2 H 2.890 0.001 2 698 919 70 LYS HE3 H 2.890 0.001 2 699 919 70 LYS HG2 H 1.418 0.004 2 700 919 70 LYS HG3 H 1.361 0.002 2 701 919 70 LYS CA C 56.486 0.043 1 702 919 70 LYS CB C 32.942 0.031 1 703 919 70 LYS CD C 29.029 0.014 1 704 919 70 LYS CE C 42.197 0.000 1 705 919 70 LYS CG C 24.692 0.038 1 706 919 70 LYS N N 124.371 0.027 1 707 920 71 LYS H H 8.251 0.003 1 708 920 71 LYS HA H 4.252 0.003 1 709 920 71 LYS HB2 H 1.744 0.004 2 710 920 71 LYS HB3 H 1.829 0.006 2 711 920 71 LYS HD2 H 1.617 0.000 2 712 920 71 LYS HD3 H 1.617 0.000 2 713 920 71 LYS HE2 H 2.992 0.000 2 714 920 71 LYS HE3 H 2.992 0.000 2 715 920 71 LYS HG2 H 1.398 0.003 2 716 920 71 LYS HG3 H 1.432 0.000 2 717 920 71 LYS CA C 56.520 0.009 1 718 920 71 LYS CB C 32.966 0.005 1 719 920 71 LYS CD C 29.015 0.000 1 720 920 71 LYS CE C 42.220 0.000 1 721 920 71 LYS CG C 24.789 0.000 1 722 920 71 LYS N N 122.385 0.019 1 723 921 72 ASP H H 8.373 0.002 1 724 921 72 ASP HA H 4.572 0.003 1 725 921 72 ASP HB2 H 2.624 0.005 2 726 921 72 ASP HB3 H 2.684 0.002 2 727 921 72 ASP CA C 54.554 0.000 1 728 921 72 ASP CB C 41.394 0.047 1 729 921 72 ASP N N 121.261 0.016 1 730 922 73 LYS H H 8.201 0.001 1 731 922 73 LYS HA H 4.293 0.004 1 732 922 73 LYS HB2 H 1.753 0.002 2 733 922 73 LYS HB3 H 1.832 0.002 2 734 922 73 LYS HD2 H 1.674 0.000 2 735 922 73 LYS HD3 H 1.674 0.000 2 736 922 73 LYS HE2 H 2.977 0.000 2 737 922 73 LYS HE3 H 2.977 0.000 2 738 922 73 LYS HG2 H 1.416 0.002 2 739 922 73 LYS HG3 H 1.416 0.002 2 740 922 73 LYS CA C 56.200 0.000 1 741 922 73 LYS CB C 32.966 0.005 1 742 922 73 LYS CD C 29.100 0.000 1 743 922 73 LYS CE C 42.197 0.000 1 744 922 73 LYS CG C 24.809 0.000 1 745 922 73 LYS N N 121.492 0.029 1 746 923 74 LYS H H 8.347 0.001 1 747 923 74 LYS HA H 4.281 0.007 1 748 923 74 LYS HB2 H 1.742 0.003 2 749 923 74 LYS HB3 H 1.808 0.001 2 750 923 74 LYS HD2 H 1.676 0.003 2 751 923 74 LYS HD3 H 1.676 0.003 2 752 923 74 LYS HE2 H 2.977 0.000 2 753 923 74 LYS HE3 H 2.977 0.000 2 754 923 74 LYS HG2 H 1.419 0.001 2 755 923 74 LYS HG3 H 1.419 0.001 2 756 923 74 LYS CA C 56.357 0.000 1 757 923 74 LYS CB C 32.966 0.005 1 758 923 74 LYS CD C 29.015 0.000 1 759 923 74 LYS CE C 42.197 0.000 1 760 923 74 LYS CG C 24.789 0.000 1 761 923 74 LYS N N 123.061 0.021 1 762 924 75 HIS H H 8.009 0.001 . 763 924 75 HIS HA H 4.449 0.000 . 764 924 75 HIS HB2 H 3.058 0.001 . 765 924 75 HIS HB3 H 3.206 0.001 . 766 924 75 HIS HD2 H 7.129 0.000 . 767 924 75 HIS HE1 H 8.218 0.003 . 768 924 75 HIS CA C 57.365 0.000 . 769 924 75 HIS CB C 30.772 0.010 . 770 924 75 HIS CD2 C 120.218 0.000 . 771 924 75 HIS CE1 C 137.075 0.010 . 772 924 75 HIS N N 125.334 0.020 . stop_ save_