data_6851 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the human homodimeric DNA repair protein XPF. ; _BMRB_accession_number 6851 _BMRB_flat_file_name bmr6851.str _Entry_type original _Submission_date 2005-10-05 _Accession_date 2005-10-05 _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 Das Devashish . . 2 Tripsianes Konstantinos . . 3 Kaptein Rob . . 4 Folkers Gert . . 5 Bolenes Rolf . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 432 "13C chemical shifts" 251 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-24 update BMRB 'complete entry citation' 2007-11-21 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_-1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'The HhH domain of the human DNA repair protein XPF forms stable homodimers.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17912758 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Das Devashish . . 2 Tripsianes Konstantinos . . 3 Jaspers N. . . 4 Hoeijmakers J. . . 5 Kaptein R. . . 6 Boelens R. . . 7 Folkers G. . . stop_ _Journal_abbreviation Proteins _Journal_volume 70 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1551 _Page_last 1563 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'XPF dimer protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'XPF dimer protein unit A' $XPF_dna_repair_protein 'XPF dimer protein unit B' $XPF_dna_repair_protein stop_ _System_molecular_weight 17600 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'DNA repair' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_XPF_dna_repair_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common XPF _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; MDSETLPESEKYNPGPQDFL LKMPGVNAKNCRSLMHHVKN IAELAALSQDELTSILGNAA NAKQLYDFIHTSFAEVVSKG KGKK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 SER 4 GLU 5 THR 6 LEU 7 PRO 8 GLU 9 SER 10 GLU 11 LYS 12 TYR 13 ASN 14 PRO 15 GLY 16 PRO 17 GLN 18 ASP 19 PHE 20 LEU 21 LEU 22 LYS 23 MET 24 PRO 25 GLY 26 VAL 27 ASN 28 ALA 29 LYS 30 ASN 31 CYS 32 ARG 33 SER 34 LEU 35 MET 36 HIS 37 HIS 38 VAL 39 LYS 40 ASN 41 ILE 42 ALA 43 GLU 44 LEU 45 ALA 46 ALA 47 LEU 48 SER 49 GLN 50 ASP 51 GLU 52 LEU 53 THR 54 SER 55 ILE 56 LEU 57 GLY 58 ASN 59 ALA 60 ALA 61 ASN 62 ALA 63 LYS 64 GLN 65 LEU 66 TYR 67 ASP 68 PHE 69 ILE 70 HIS 71 THR 72 SER 73 PHE 74 ALA 75 GLU 76 VAL 77 VAL 78 SER 79 LYS 80 GLY 81 LYS 82 GLY 83 LYS 84 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 6551 XPF 100.00 84 100.00 100.00 2.24e-54 PDB 1Z00 "Solution Structure Of The C-Terminal Domain Of Ercc1 Complexed With The C-Terminal Domain Of Xpf" 100.00 84 100.00 100.00 2.24e-54 PDB 2A1J "Crystal Structure Of The Complex Between The C-Terminal Domains Of Human Xpf And Ercc1" 73.81 63 100.00 100.00 6.53e-37 PDB 2AQ0 "Solution Structure Of The Human Homodimeric Dna Repair Protein Xpf" 100.00 84 100.00 100.00 2.24e-54 PDB 2KN7 "Structure Of The Xpf-Single Strand Dna Complex" 79.76 67 100.00 100.00 1.95e-41 DBJ BAF82415 "unnamed protein product [Homo sapiens]" 98.81 916 100.00 100.00 5.60e-47 DBJ BAG63350 "unnamed protein product [Homo sapiens]" 98.81 466 100.00 100.00 4.80e-50 GB AAB07689 "DNA repair endonuclease subunit [Homo sapiens]" 98.81 905 100.00 100.00 5.02e-47 GB AAB50174 "DNA repair protein [Homo sapiens]" 98.81 916 100.00 100.00 5.33e-47 GB AAI60102 "Excision repair cross-complementing rodent repair deficiency, complementation group 4 [synthetic construct]" 98.81 916 100.00 100.00 5.33e-47 GB AAL91593 "excision repair cross-complementing rodent repair deficiency, complementation group 4 [Homo sapiens]" 98.81 916 100.00 100.00 5.33e-47 GB EAW85117 "excision repair cross-complementing rodent repair deficiency, complementation group 4, isoform CRA_a [Homo sapiens]" 98.81 916 100.00 100.00 5.33e-47 REF NP_005227 "DNA repair endonuclease XPF [Homo sapiens]" 98.81 916 100.00 100.00 5.33e-47 REF XP_003832737 "PREDICTED: DNA repair endonuclease XPF [Pan paniscus]" 98.81 916 100.00 100.00 4.77e-47 REF XP_004057285 "PREDICTED: DNA repair endonuclease XPF [Gorilla gorilla gorilla]" 98.81 867 100.00 100.00 4.17e-47 REF XP_510831 "PREDICTED: DNA repair endonuclease XPF [Pan troglodytes]" 98.81 916 100.00 100.00 4.77e-47 SP Q92889 "RecName: Full=DNA repair endonuclease XPF; AltName: Full=DNA excision repair protein ERCC-4; AltName: Full=DNA repair protein c" 98.81 916 100.00 100.00 5.33e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $XPF_dna_repair_protein 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 $XPF_dna_repair_protein 'recombinant technology' 'E. coli' . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C-15N_label _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $XPF_dna_repair_protein 1 mM 0.9 1.1 '[U-98 % 13C; U-98 % 15N]' Nacl 400 mM . . . phosphate 10 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . _Details . save_ save_sparky _Saveframe_category software _Name SPARKY _Version . _Details . save_ save_nmrpipe _Saveframe_category software _Name NMRPipe _Version . _Details . save_ save_cyana _Saveframe_category software _Name CYANA _Version . _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'DRX, Avance' _Field_strength 600 _Details . save_ save_700MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'DRX, Avance' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label $13C-15N_label save_ save_triple_resonance_experiment_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'triple resonance experiment' _Sample_label $13C-15N_label save_ save_heteronuclear_NOE_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'heteronuclear NOE' _Sample_label $13C-15N_label save_ save_homonuclear_NOE_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'homonuclear NOE' _Sample_label $13C-15N_label save_ ####################### # Sample conditions # ####################### save_400mM_Nacl_10mM_phosphate_pH-5 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 5 0.1 pH temperature 293.67 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $xwinnmr $sparky $nmrpipe $cyana $CNS stop_ loop_ _Sample_label $13C-15N_label stop_ _Sample_conditions_label $400mM_Nacl_10mM_phosphate_pH-5 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'XPF dimer protein unit 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 MET HA H 4.199 0.000 . 2 1 1 MET HB2 H 2.223 0.000 . 3 1 1 MET HB3 H 2.223 0.000 . 4 1 1 MET HG2 H 2.654 0.000 . 5 1 1 MET HG3 H 2.654 0.000 . 6 1 1 MET CA C 56.295 0.000 . 7 1 1 MET CB C 33.803 0.000 . 8 1 1 MET CG C 32.024 0.000 . 9 2 2 ASP H H 8.922 0.004 . 10 2 2 ASP HA H 4.756 0.003 . 11 2 2 ASP HB2 H 2.687 0.004 . 12 2 2 ASP HB3 H 2.822 0.004 . 13 2 2 ASP CA C 55.708 0.004 . 14 2 2 ASP CB C 42.275 0.000 . 15 2 2 ASP N N 124.576 0.100 . 16 3 3 SER H H 8.502 0.004 . 17 3 3 SER HA H 4.462 0.002 . 18 3 3 SER HB2 H 3.939 0.005 . 19 3 3 SER HB3 H 3.939 0.005 . 20 3 3 SER CA C 59.619 0.000 . 21 3 3 SER CB C 64.921 0.000 . 22 3 3 SER N N 116.515 0.038 . 23 4 4 GLU H H 8.547 0.006 . 24 4 4 GLU HA H 4.408 0.007 . 25 4 4 GLU HB2 H 2.068 0.000 . 26 4 4 GLU HB3 H 2.130 0.009 . 27 4 4 GLU HG2 H 2.321 0.004 . 28 4 4 GLU HG3 H 2.321 0.004 . 29 4 4 GLU CA C 57.748 0.000 . 30 4 4 GLU CB C 31.481 0.020 . 31 4 4 GLU CG C 37.310 0.000 . 32 4 4 GLU N N 122.479 0.041 . 33 5 5 THR H H 8.226 0.001 . 34 5 5 THR HA H 4.349 0.006 . 35 5 5 THR HB H 4.179 0.004 . 36 5 5 THR CA C 62.939 0.059 . 37 5 5 THR CB C 70.938 0.042 . 38 5 5 THR CG2 C 22.906 0.044 . 39 5 5 THR N N 115.867 0.018 . 40 6 6 LEU H H 8.381 0.009 . 41 6 6 LEU HA H 4.661 0.002 . 42 6 6 LEU HB2 H 1.585 0.006 . 43 6 6 LEU HB3 H 1.638 0.004 . 44 6 6 LEU HG H 1.708 0.002 . 45 6 6 LEU HD1 H 0.940 0.001 . 46 6 6 LEU HD2 H 0.971 0.000 . 47 6 6 LEU CA C 54.317 0.039 . 48 6 6 LEU CB C 42.902 0.039 . 49 6 6 LEU CG C 28.184 0.019 . 50 6 6 LEU CD1 C 24.536 0.024 . 51 6 6 LEU CD2 C 26.272 0.076 . 52 6 6 LEU N N 126.786 0.105 . 53 7 7 PRO HA H 4.445 0.003 . 54 7 7 PRO HB2 H 1.942 0.004 . 55 7 7 PRO HB3 H 2.348 0.002 . 56 7 7 PRO HG2 H 2.062 0.001 . 57 7 7 PRO HG3 H 2.062 0.001 . 58 7 7 PRO HD2 H 3.670 0.006 . 59 7 7 PRO HD3 H 3.888 0.002 . 60 7 7 PRO CA C 64.315 0.009 . 61 7 7 PRO CB C 33.341 0.075 . 62 7 7 PRO CG C 28.610 0.000 . 63 7 7 PRO CD C 51.675 0.013 . 64 8 8 GLU H H 8.631 0.006 . 65 8 8 GLU HA H 4.253 0.002 . 66 8 8 GLU HB2 H 2.031 0.002 . 67 8 8 GLU HB3 H 2.103 0.000 . 68 8 8 GLU HG2 H 2.350 0.000 . 69 8 8 GLU HG3 H 2.350 0.000 . 70 8 8 GLU CA C 58.265 0.049 . 71 8 8 GLU CB C 31.130 0.001 . 72 8 8 GLU CG C 37.304 0.000 . 73 8 8 GLU N N 121.069 0.031 . 74 9 9 SER H H 8.328 0.002 . 75 9 9 SER HA H 4.423 0.002 . 76 9 9 SER HB2 H 3.943 0.009 . 77 9 9 SER HB3 H 3.943 0.009 . 78 9 9 SER CA C 59.844 0.000 . 79 9 9 SER CB C 64.887 0.000 . 80 9 9 SER N N 115.909 0.020 . 81 10 10 GLU H H 8.363 0.006 . 82 10 10 GLU HA H 4.356 0.000 . 83 10 10 GLU HB2 H 2.103 0.003 . 84 10 10 GLU HB3 H 1.936 0.000 . 85 10 10 GLU HG2 H 2.305 0.008 . 86 10 10 GLU HG3 H 2.305 0.008 . 87 10 10 GLU CA C 57.360 0.000 . 88 10 10 GLU CB C 31.200 0.000 . 89 10 10 GLU CG C 37.235 0.022 . 90 10 10 GLU N N 122.552 0.098 . 91 11 11 LYS H H 8.163 0.006 . 92 11 11 LYS HA H 4.326 0.018 . 93 11 11 LYS HB2 H 1.758 0.009 . 94 11 11 LYS HB3 H 1.762 0.001 . 95 11 11 LYS HG2 H 1.378 0.000 . 96 11 11 LYS HD2 H 1.696 0.000 . 97 11 11 LYS HD3 H 1.696 0.000 . 98 11 11 LYS CA C 57.590 0.000 . 99 11 11 LYS CB C 34.353 0.034 . 100 11 11 LYS CG C 25.895 0.039 . 101 11 11 LYS CD C 30.130 0.000 . 102 11 11 LYS N N 121.884 0.061 . 103 12 12 TYR H H 8.270 0.005 . 104 12 12 TYR HA H 4.650 0.005 . 105 12 12 TYR HB2 H 2.998 0.000 . 106 12 12 TYR HB3 H 3.001 0.000 . 107 12 12 TYR HD1 H 7.141 0.011 . 108 12 12 TYR HD2 H 7.141 0.011 . 109 12 12 TYR HE1 H 6.665 0.000 . 110 12 12 TYR HE2 H 6.665 0.000 . 111 12 12 TYR CA C 58.810 0.010 . 112 12 12 TYR CB C 40.186 0.042 . 113 12 12 TYR CD1 C 134.491 0.008 . 114 12 12 TYR CD2 C 134.491 0.008 . 115 12 12 TYR CE1 C 119.463 0.000 . 116 12 12 TYR CE2 C 119.463 0.000 . 117 12 12 TYR N N 122.134 0.009 . 118 13 13 ASN H H 8.447 0.004 . 119 13 13 ASN HA H 5.023 0.001 . 120 13 13 ASN HB2 H 2.647 0.004 . 121 13 13 ASN HB3 H 2.800 0.005 . 122 13 13 ASN HD21 H 7.704 0.004 . 123 13 13 ASN HD22 H 6.988 0.004 . 124 13 13 ASN CA C 51.883 0.026 . 125 13 13 ASN CB C 40.450 0.042 . 126 13 13 ASN N N 123.870 0.064 . 127 13 13 ASN ND2 N 113.419 0.019 . 128 14 14 PRO HA H 4.513 0.002 . 129 14 14 PRO HB2 H 2.096 0.007 . 130 14 14 PRO HB3 H 2.357 0.001 . 131 14 14 PRO HG2 H 2.049 0.005 . 132 14 14 PRO HG3 H 2.049 0.005 . 133 14 14 PRO HD2 H 3.478 0.006 . 134 14 14 PRO HD3 H 3.732 0.006 . 135 14 14 PRO CA C 64.404 0.019 . 136 14 14 PRO CB C 33.582 0.057 . 137 14 14 PRO CG C 28.424 0.001 . 138 14 14 PRO CD C 51.693 0.033 . 139 15 15 GLY H H 8.931 0.006 . 140 15 15 GLY HA2 H 4.203 0.004 . 141 15 15 GLY HA3 H 4.670 0.007 . 142 15 15 GLY CA C 46.018 0.040 . 143 15 15 GLY N N 108.862 0.055 . 144 16 16 PRO HA H 4.178 0.009 . 145 16 16 PRO HB2 H 1.921 0.000 . 146 16 16 PRO HB3 H 1.921 0.000 . 147 16 16 PRO HG2 H 1.616 0.001 . 148 16 16 PRO HG3 H 1.855 0.008 . 149 16 16 PRO HD2 H 3.619 0.004 . 150 16 16 PRO HD3 H 3.938 0.008 . 151 16 16 PRO CA C 66.829 0.000 . 152 16 16 PRO CG C 28.878 0.044 . 153 16 16 PRO CD C 50.868 0.036 . 154 17 17 GLN H H 9.147 0.018 . 155 17 17 GLN HA H 3.971 0.005 . 156 17 17 GLN HB2 H 2.276 0.009 . 157 17 17 GLN HB3 H 2.276 0.009 . 158 17 17 GLN HG2 H 2.418 0.011 . 159 17 17 GLN HG3 H 2.418 0.011 . 160 17 17 GLN HE21 H 7.030 0.005 . 161 17 17 GLN HE22 H 7.259 0.004 . 162 17 17 GLN CA C 60.768 0.036 . 163 17 17 GLN CB C 29.224 0.040 . 164 17 17 GLN CG C 35.388 0.017 . 165 17 17 GLN N N 118.073 0.004 . 166 17 17 GLN NE2 N 111.005 0.026 . 167 18 18 ASP H H 7.890 0.005 . 168 18 18 ASP HA H 4.445 0.007 . 169 18 18 ASP HB2 H 2.788 0.006 . 170 18 18 ASP HB3 H 2.995 0.010 . 171 18 18 ASP CA C 58.428 0.000 . 172 18 18 ASP CB C 42.373 0.126 . 173 18 18 ASP N N 118.465 0.028 . 174 19 19 PHE H H 7.718 0.035 . 175 19 19 PHE HA H 4.238 0.004 . 176 19 19 PHE HB2 H 3.327 0.002 . 177 19 19 PHE HB3 H 3.528 0.024 . 178 19 19 PHE HD1 H 7.288 0.003 . 179 19 19 PHE HD2 H 7.288 0.003 . 180 19 19 PHE HE1 H 6.716 0.001 . 181 19 19 PHE HE2 H 6.716 0.001 . 182 19 19 PHE HZ H 6.353 0.003 . 183 19 19 PHE CA C 62.068 0.024 . 184 19 19 PHE CB C 40.637 0.042 . 185 19 19 PHE CD1 C 132.796 0.000 . 186 19 19 PHE N N 118.534 0.020 . 187 20 20 LEU H H 8.168 0.005 . 188 20 20 LEU HA H 4.031 0.003 . 189 20 20 LEU HB2 H 1.507 0.007 . 190 20 20 LEU HB3 H 1.507 0.007 . 191 20 20 LEU HG H 1.478 0.004 . 192 20 20 LEU CA C 59.239 0.026 . 193 20 20 LEU CB C 43.576 0.006 . 194 20 20 LEU CG C 27.855 0.026 . 195 20 20 LEU CD1 C 25.533 0.009 . 196 20 20 LEU CD2 C 25.494 0.004 . 197 20 20 LEU N N 119.883 0.018 . 198 21 21 LEU H H 7.461 0.004 . 199 21 21 LEU HA H 3.852 0.003 . 200 21 21 LEU HB2 H 1.609 0.002 . 201 21 21 LEU HB3 H 1.778 0.002 . 202 21 21 LEU HG H 1.817 0.003 . 203 21 21 LEU CA C 57.549 0.014 . 204 21 21 LEU CB C 43.066 0.007 . 205 21 21 LEU CG C 28.836 0.003 . 206 21 21 LEU CD1 C 23.992 0.090 . 207 21 21 LEU CD2 C 25.976 0.048 . 208 21 21 LEU N N 113.225 0.004 . 209 22 22 LYS H H 7.295 0.005 . 210 22 22 LYS HA H 4.332 0.002 . 211 22 22 LYS HB2 H 1.875 0.003 . 212 22 22 LYS HB3 H 2.062 0.010 . 213 22 22 LYS HG2 H 1.443 0.008 . 214 22 22 LYS HG3 H 1.575 0.001 . 215 22 22 LYS HD2 H 1.482 0.003 . 216 22 22 LYS HD3 H 1.594 0.004 . 217 22 22 LYS HE2 H 2.865 0.004 . 218 22 22 LYS CA C 56.810 0.123 . 219 22 22 LYS CB C 34.154 0.081 . 220 22 22 LYS CG C 26.289 0.084 . 221 22 22 LYS CD C 29.861 0.094 . 222 22 22 LYS CE C 43.367 0.049 . 223 22 22 LYS N N 115.791 0.012 . 224 23 23 MET H H 7.697 0.003 . 225 23 23 MET HA H 3.648 0.005 . 226 23 23 MET HB2 H 1.351 0.008 . 227 23 23 MET HB3 H 2.011 0.008 . 228 23 23 MET HG2 H 1.754 0.005 . 229 23 23 MET HG3 H 3.116 0.010 . 230 23 23 MET CA C 56.127 0.030 . 231 23 23 MET CB C 32.701 0.049 . 232 23 23 MET CG C 35.232 0.030 . 233 23 23 MET CE C 18.901 0.085 . 234 23 23 MET N N 120.986 0.012 . 235 24 24 PRO HA H 4.096 0.003 . 236 24 24 PRO HB2 H 1.603 0.006 . 237 24 24 PRO HB3 H 2.159 0.003 . 238 24 24 PRO HG2 H 1.740 0.008 . 239 24 24 PRO HG3 H 1.777 0.001 . 240 24 24 PRO HD2 H 1.931 0.004 . 241 24 24 PRO HD3 H 2.696 0.003 . 242 24 24 PRO CA C 64.800 0.036 . 243 24 24 PRO CB C 33.301 0.041 . 244 24 24 PRO CG C 29.245 0.000 . 245 24 24 PRO CD C 50.448 0.025 . 246 25 25 GLY H H 7.990 0.002 . 247 25 25 GLY HA2 H 3.393 0.002 . 248 25 25 GLY HA3 H 4.494 0.007 . 249 25 25 GLY CA C 46.122 0.012 . 250 25 25 GLY N N 107.072 0.020 . 251 26 26 VAL H H 7.429 0.003 . 252 26 26 VAL HA H 4.339 0.002 . 253 26 26 VAL HB H 2.185 0.004 . 254 26 26 VAL CA C 62.843 0.009 . 255 26 26 VAL CB C 32.801 0.015 . 256 26 26 VAL CG1 C 24.423 0.022 . 257 26 26 VAL CG2 C 23.873 0.063 . 258 26 26 VAL N N 119.843 0.015 . 259 27 27 ASN H H 9.215 0.006 . 260 27 27 ASN HA H 4.890 0.004 . 261 27 27 ASN HB2 H 2.842 0.006 . 262 27 27 ASN HB3 H 3.157 0.005 . 263 27 27 ASN HD21 H 6.623 0.003 . 264 27 27 ASN HD22 H 7.731 0.004 . 265 27 27 ASN CA C 52.665 0.068 . 266 27 27 ASN CB C 41.896 0.085 . 267 27 27 ASN N N 123.610 0.032 . 268 27 27 ASN ND2 N 115.431 0.039 . 269 28 28 ALA H H 8.579 0.002 . 270 28 28 ALA HA H 4.103 0.004 . 271 28 28 ALA CA C 56.215 0.007 . 272 28 28 ALA CB C 19.647 0.010 . 273 28 28 ALA N N 119.172 0.013 . 274 29 29 LYS H H 8.247 0.005 . 275 29 29 LYS HA H 4.318 0.003 . 276 29 29 LYS HB2 H 1.924 0.004 . 277 29 29 LYS HB3 H 1.924 0.004 . 278 29 29 LYS HG2 H 1.428 0.002 . 279 29 29 LYS HG3 H 1.539 0.001 . 280 29 29 LYS HD2 H 1.734 0.005 . 281 29 29 LYS HD3 H 1.734 0.005 . 282 29 29 LYS HE2 H 3.145 0.000 . 283 29 29 LYS CA C 59.166 0.000 . 284 29 29 LYS CB C 33.903 0.050 . 285 29 29 LYS CG C 26.342 0.014 . 286 29 29 LYS CD C 30.292 0.010 . 287 29 29 LYS N N 116.581 0.013 . 288 30 30 ASN H H 8.462 0.004 . 289 30 30 ASN HA H 4.783 0.010 . 290 30 30 ASN HB2 H 2.921 0.008 . 291 30 30 ASN HB3 H 3.175 0.007 . 292 30 30 ASN HD21 H 6.931 0.001 . 293 30 30 ASN HD22 H 7.702 0.002 . 294 30 30 ASN CA C 54.684 0.011 . 295 30 30 ASN CB C 40.093 0.048 . 296 30 30 ASN N N 117.947 0.010 . 297 30 30 ASN ND2 N 112.500 0.023 . 298 31 31 CYS H H 8.372 0.003 . 299 31 31 CYS HA H 3.961 0.002 . 300 31 31 CYS HB2 H 2.774 0.001 . 301 31 31 CYS HB3 H 3.020 0.002 . 302 31 31 CYS CA C 63.030 0.020 . 303 31 31 CYS CB C 27.700 0.008 . 304 31 31 CYS N N 120.277 0.012 . 305 32 32 ARG H H 7.892 0.005 . 306 32 32 ARG HA H 3.975 0.001 . 307 32 32 ARG HB2 H 1.864 0.005 . 308 32 32 ARG HB3 H 1.965 0.002 . 309 32 32 ARG HG2 H 1.617 0.001 . 310 32 32 ARG HG3 H 1.849 0.002 . 311 32 32 ARG HD2 H 3.281 0.001 . 312 32 32 ARG HD3 H 3.281 0.001 . 313 32 32 ARG CA C 60.681 0.062 . 314 32 32 ARG CB C 30.327 0.042 . 315 32 32 ARG CG C 28.900 0.027 . 316 32 32 ARG CD C 44.345 0.016 . 317 32 32 ARG N N 120.481 0.012 . 318 33 33 SER H H 7.802 0.005 . 319 33 33 SER HA H 4.423 0.004 . 320 33 33 SER HB2 H 4.092 0.004 . 321 33 33 SER HB3 H 4.092 0.004 . 322 33 33 SER CA C 62.347 0.024 . 323 33 33 SER CB C 63.959 0.034 . 324 33 33 SER N N 114.802 0.003 . 325 34 34 LEU H H 7.824 0.004 . 326 34 34 LEU HA H 3.974 0.004 . 327 34 34 LEU HB2 H 1.681 0.000 . 328 34 34 LEU HB3 H 1.681 0.000 . 329 34 34 LEU HG H 1.497 0.004 . 330 34 34 LEU CA C 60.382 0.034 . 331 34 34 LEU CB C 43.257 0.010 . 332 34 34 LEU CG C 28.107 0.073 . 333 34 34 LEU N N 121.699 0.020 . 334 35 35 MET H H 8.231 0.005 . 335 35 35 MET HA H 4.336 0.005 . 336 35 35 MET HB2 H 2.077 0.003 . 337 35 35 MET HB3 H 2.077 0.003 . 338 35 35 MET HG2 H 2.571 0.003 . 339 35 35 MET HG3 H 2.571 0.003 . 340 35 35 MET CA C 59.525 0.067 . 341 35 35 MET CB C 34.360 0.000 . 342 35 35 MET CG C 33.567 0.065 . 343 35 35 MET CE C 17.675 0.042 . 344 35 35 MET N N 115.183 0.032 . 345 36 36 HIS H H 7.819 0.007 . 346 36 36 HIS HA H 4.656 0.005 . 347 36 36 HIS HB2 H 3.273 0.004 . 348 36 36 HIS HB3 H 3.273 0.004 . 349 36 36 HIS HD2 H 6.959 0.008 . 350 36 36 HIS HE1 H 8.497 0.000 . 351 36 36 HIS HE2 H 7.330 0.003 . 352 36 36 HIS CA C 57.948 0.006 . 353 36 36 HIS CB C 30.298 0.023 . 354 36 36 HIS CD2 C 120.496 0.000 . 355 36 36 HIS N N 114.133 0.042 . 356 37 37 HIS H H 7.930 0.009 . 357 37 37 HIS HA H 4.652 0.002 . 358 37 37 HIS HB2 H 3.046 0.003 . 359 37 37 HIS HB3 H 3.446 0.005 . 360 37 37 HIS HD2 H 7.708 0.014 . 361 37 37 HIS HE1 H 8.534 0.002 . 362 37 37 HIS CA C 58.809 0.022 . 363 37 37 HIS CB C 33.201 0.020 . 364 37 37 HIS CD2 C 122.608 0.000 . 365 37 37 HIS N N 114.698 0.062 . 366 38 38 VAL H H 8.241 0.008 . 367 38 38 VAL HA H 4.670 0.004 . 368 38 38 VAL HB H 2.338 0.003 . 369 38 38 VAL CA C 61.545 0.019 . 370 38 38 VAL CB C 36.051 0.017 . 371 38 38 VAL CG1 C 24.964 0.014 . 372 38 38 VAL CG2 C 21.871 0.003 . 373 38 38 VAL N N 116.829 0.117 . 374 39 39 LYS H H 8.701 0.004 . 375 39 39 LYS HA H 4.301 0.004 . 376 39 39 LYS HB2 H 1.633 0.003 . 377 39 39 LYS HB3 H 1.738 0.003 . 378 39 39 LYS HG2 H 1.413 0.012 . 379 39 39 LYS HG3 H 1.514 0.008 . 380 39 39 LYS HD2 H 1.725 0.005 . 381 39 39 LYS HD3 H 1.725 0.005 . 382 39 39 LYS HE2 H 3.034 0.004 . 383 39 39 LYS HE3 H 3.034 0.004 . 384 39 39 LYS CA C 59.221 0.017 . 385 39 39 LYS CB C 35.834 0.021 . 386 39 39 LYS CG C 26.035 0.007 . 387 39 39 LYS CD C 30.299 0.017 . 388 39 39 LYS CE C 43.322 0.025 . 389 39 39 LYS N N 119.927 0.025 . 390 40 40 ASN H H 7.004 0.003 . 391 40 40 ASN HA H 3.037 0.002 . 392 40 40 ASN HB2 H 2.335 0.003 . 393 40 40 ASN HB3 H 2.616 0.002 . 394 40 40 ASN CA C 52.093 0.014 . 395 40 40 ASN CB C 41.184 0.036 . 396 40 40 ASN N N 110.395 0.044 . 397 41 41 ILE H H 8.838 0.005 . 398 41 41 ILE HA H 3.619 0.006 . 399 41 41 ILE HB H 1.846 0.003 . 400 41 41 ILE HG12 H 0.999 0.007 . 401 41 41 ILE HG13 H 2.064 0.004 . 402 41 41 ILE CA C 66.626 0.046 . 403 41 41 ILE CB C 38.334 0.166 . 404 41 41 ILE CG1 C 31.857 0.053 . 405 41 41 ILE CG2 C 17.286 0.011 . 406 41 41 ILE CD1 C 14.791 0.022 . 407 41 41 ILE N N 120.071 0.032 . 408 42 42 ALA H H 7.473 0.002 . 409 42 42 ALA HA H 3.754 0.002 . 410 42 42 ALA CA C 56.566 0.007 . 411 42 42 ALA CB C 18.186 0.018 . 412 42 42 ALA N N 122.441 0.020 . 413 43 43 GLU H H 8.540 0.003 . 414 43 43 GLU HA H 4.044 0.004 . 415 43 43 GLU HB2 H 1.969 0.004 . 416 43 43 GLU HB3 H 2.187 0.003 . 417 43 43 GLU HG2 H 2.314 0.010 . 418 43 43 GLU HG3 H 2.731 0.004 . 419 43 43 GLU CA C 60.387 0.000 . 420 43 43 GLU CB C 31.600 0.042 . 421 43 43 GLU CG C 38.140 0.057 . 422 43 43 GLU N N 117.348 0.020 . 423 44 44 LEU H H 7.880 0.002 . 424 44 44 LEU HA H 4.030 0.006 . 425 44 44 LEU HB2 H 1.624 0.003 . 426 44 44 LEU HB3 H 2.370 0.005 . 427 44 44 LEU HG H 0.982 0.003 . 428 44 44 LEU CA C 59.239 0.020 . 429 44 44 LEU CB C 43.794 0.052 . 430 44 44 LEU CG C 27.499 0.000 . 431 44 44 LEU N N 120.880 0.024 . 432 45 45 ALA H H 8.321 0.006 . 433 45 45 ALA HA H 3.977 0.004 . 434 45 45 ALA CA C 54.763 0.033 . 435 45 45 ALA CB C 20.083 0.003 . 436 45 45 ALA N N 116.153 0.030 . 437 46 46 ALA H H 7.194 0.003 . 438 46 46 ALA HA H 4.496 0.003 . 439 46 46 ALA CA C 53.021 0.022 . 440 46 46 ALA CB C 20.797 0.005 . 441 46 46 ALA N N 117.836 0.013 . 442 47 47 LEU H H 7.323 0.003 . 443 47 47 LEU HA H 4.519 0.006 . 444 47 47 LEU HB2 H 1.533 0.010 . 445 47 47 LEU HB3 H 2.060 0.004 . 446 47 47 LEU HG H 2.269 0.004 . 447 47 47 LEU CA C 56.594 0.054 . 448 47 47 LEU CB C 44.535 0.027 . 449 47 47 LEU CG C 27.175 0.000 . 450 47 47 LEU CD1 C 23.927 0.008 . 451 47 47 LEU CD2 C 28.884 0.026 . 452 47 47 LEU N N 119.349 0.024 . 453 48 48 SER H H 9.326 0.015 . 454 48 48 SER HA H 4.695 0.003 . 455 48 48 SER HB2 H 4.143 0.007 . 456 48 48 SER HB3 H 4.377 0.007 . 457 48 48 SER CA C 58.210 0.022 . 458 48 48 SER CB C 66.637 0.046 . 459 48 48 SER N N 118.121 0.106 . 460 49 49 GLN H H 8.631 0.008 . 461 49 49 GLN HA H 3.559 0.003 . 462 49 49 GLN HB2 H 0.903 0.002 . 463 49 49 GLN HB3 H 1.491 0.006 . 464 49 49 GLN HG2 H 1.685 0.003 . 465 49 49 GLN HG3 H 2.095 0.004 . 466 49 49 GLN HE21 H 6.615 0.002 . 467 49 49 GLN HE22 H 7.398 0.002 . 468 49 49 GLN CA C 61.435 0.018 . 469 49 49 GLN CB C 28.968 0.040 . 470 49 49 GLN CG C 34.886 0.024 . 471 49 49 GLN N N 122.446 0.018 . 472 49 49 GLN NE2 N 109.983 0.019 . 473 50 50 ASP H H 8.590 0.005 . 474 50 50 ASP HA H 4.321 0.001 . 475 50 50 ASP HB2 H 2.552 0.008 . 476 50 50 ASP HB3 H 2.607 0.006 . 477 50 50 ASP CA C 58.747 0.029 . 478 50 50 ASP CB C 41.398 0.018 . 479 50 50 ASP N N 120.041 0.023 . 480 51 51 GLU H H 8.027 0.003 . 481 51 51 GLU HA H 4.063 0.004 . 482 51 51 GLU HB2 H 1.984 0.007 . 483 51 51 GLU HB3 H 2.366 0.003 . 484 51 51 GLU HG2 H 2.325 0.000 . 485 51 51 GLU HG3 H 2.381 0.002 . 486 51 51 GLU CA C 60.621 0.056 . 487 51 51 GLU CB C 31.240 0.050 . 488 51 51 GLU CG C 38.656 0.006 . 489 51 51 GLU N N 122.149 0.033 . 490 52 52 LEU H H 8.392 0.005 . 491 52 52 LEU HA H 3.989 0.004 . 492 52 52 LEU HB2 H 1.378 0.004 . 493 52 52 LEU HB3 H 2.131 0.003 . 494 52 52 LEU HG H 1.100 0.004 . 495 52 52 LEU CA C 59.228 0.000 . 496 52 52 LEU CB C 44.044 0.026 . 497 52 52 LEU CG C 26.751 0.055 . 498 52 52 LEU CD2 C 25.778 0.039 . 499 52 52 LEU N N 118.977 0.016 . 500 53 53 THR H H 8.454 0.002 . 501 53 53 THR HA H 4.426 0.002 . 502 53 53 THR HB H 3.535 0.003 . 503 53 53 THR CA C 68.913 0.002 . 504 53 53 THR CB C 69.169 0.042 . 505 53 53 THR CG2 C 22.523 0.029 . 506 53 53 THR N N 119.594 0.028 . 507 54 54 SER H H 7.592 0.006 . 508 54 54 SER HA H 4.163 0.002 . 509 54 54 SER HB2 H 3.969 0.003 . 510 54 54 SER HB3 H 3.969 0.003 . 511 54 54 SER CA C 62.468 0.031 . 512 54 54 SER CB C 63.859 0.022 . 513 54 54 SER N N 116.854 0.030 . 514 55 55 ILE H H 7.859 0.004 . 515 55 55 ILE HA H 3.465 0.003 . 516 55 55 ILE HB H 1.552 0.006 . 517 55 55 ILE HG12 H 0.188 0.005 . 518 55 55 ILE HG13 H 1.689 0.004 . 519 55 55 ILE CA C 65.781 0.010 . 520 55 55 ILE CB C 40.579 0.042 . 521 55 55 ILE CG1 C 30.033 0.055 . 522 55 55 ILE CG2 C 18.687 0.000 . 523 55 55 ILE CD1 C 16.010 0.017 . 524 55 55 ILE N N 119.936 0.039 . 525 56 56 LEU H H 8.731 0.004 . 526 56 56 LEU HA H 4.240 0.005 . 527 56 56 LEU HB2 H 1.608 0.003 . 528 56 56 LEU HB3 H 1.867 0.008 . 529 56 56 LEU HG H 1.856 0.001 . 530 56 56 LEU CA C 57.302 0.069 . 531 56 56 LEU CB C 43.226 0.033 . 532 56 56 LEU CG C 28.285 0.129 . 533 56 56 LEU CD1 C 23.592 0.088 . 534 56 56 LEU CD2 C 26.252 0.024 . 535 56 56 LEU N N 115.261 0.020 . 536 57 57 GLY H H 8.058 0.003 . 537 57 57 GLY HA2 H 3.900 0.002 . 538 57 57 GLY HA3 H 4.166 0.004 . 539 57 57 GLY CA C 47.134 0.018 . 540 57 57 GLY N N 107.709 0.008 . 541 58 58 ASN H H 6.671 0.002 . 542 58 58 ASN HA H 4.834 0.006 . 543 58 58 ASN HB2 H 2.751 0.007 . 544 58 58 ASN HB3 H 2.853 0.003 . 545 58 58 ASN HD21 H 7.057 0.002 . 546 58 58 ASN HD22 H 7.848 0.011 . 547 58 58 ASN CA C 54.846 0.017 . 548 58 58 ASN CB C 42.837 0.015 . 549 58 58 ASN N N 114.576 0.015 . 550 58 58 ASN ND2 N 114.107 0.025 . 551 59 59 ALA H H 9.210 0.003 . 552 59 59 ALA HA H 4.290 0.005 . 553 59 59 ALA CA C 55.926 0.063 . 554 59 59 ALA CB C 19.660 0.025 . 555 59 59 ALA N N 130.067 0.022 . 556 60 60 ALA H H 8.469 0.003 . 557 60 60 ALA HA H 4.247 0.001 . 558 60 60 ALA CA C 56.413 0.009 . 559 60 60 ALA CB C 18.770 0.060 . 560 60 60 ALA N N 123.626 0.071 . 561 61 61 ASN H H 8.535 0.004 . 562 61 61 ASN HA H 4.524 0.004 . 563 61 61 ASN HB2 H 2.438 0.006 . 564 61 61 ASN HB3 H 3.395 0.006 . 565 61 61 ASN HD21 H 7.035 0.004 . 566 61 61 ASN HD22 H 7.532 0.002 . 567 61 61 ASN CA C 57.209 0.038 . 568 61 61 ASN CB C 39.013 0.034 . 569 61 61 ASN N N 118.492 0.052 . 570 61 61 ASN ND2 N 110.163 0.047 . 571 62 62 ALA H H 7.652 0.003 . 572 62 62 ALA HA H 3.865 0.004 . 573 62 62 ALA CA C 56.454 0.035 . 574 62 62 ALA CB C 21.266 0.012 . 575 62 62 ALA N N 119.557 0.025 . 576 63 63 LYS H H 8.107 0.005 . 577 63 63 LYS HA H 3.949 0.002 . 578 63 63 LYS HB2 H 1.829 0.006 . 579 63 63 LYS HB3 H 2.003 0.003 . 580 63 63 LYS HG2 H 1.391 0.000 . 581 63 63 LYS HG3 H 1.495 0.003 . 582 63 63 LYS HD2 H 1.675 0.000 . 583 63 63 LYS HD3 H 1.675 0.000 . 584 63 63 LYS HE2 H 3.136 0.000 . 585 63 63 LYS HE3 H 3.160 0.000 . 586 63 63 LYS CA C 61.047 0.010 . 587 63 63 LYS CB C 33.540 0.026 . 588 63 63 LYS CG C 26.208 0.014 . 589 63 63 LYS CD C 30.164 0.000 . 590 63 63 LYS N N 118.683 0.023 . 591 64 64 GLN H H 7.786 0.003 . 592 64 64 GLN HA H 4.104 0.006 . 593 64 64 GLN HB2 H 1.858 0.006 . 594 64 64 GLN HB3 H 2.179 0.005 . 595 64 64 GLN HG2 H 2.373 0.004 . 596 64 64 GLN HG3 H 2.604 0.004 . 597 64 64 GLN HE21 H 6.805 0.005 . 598 64 64 GLN HE22 H 7.301 0.002 . 599 64 64 GLN CA C 60.461 0.012 . 600 64 64 GLN CB C 30.288 0.046 . 601 64 64 GLN CG C 35.972 0.050 . 602 64 64 GLN N N 116.520 0.025 . 603 64 64 GLN NE2 N 110.398 0.013 . 604 65 65 LEU H H 7.936 0.005 . 605 65 65 LEU HA H 4.359 0.006 . 606 65 65 LEU HB2 H 1.832 0.011 . 607 65 65 LEU HB3 H 1.937 0.005 . 608 65 65 LEU HG H 0.901 0.005 . 609 65 65 LEU CA C 59.236 0.017 . 610 65 65 LEU CB C 42.949 0.036 . 611 65 65 LEU CG C 28.510 0.083 . 612 65 65 LEU CD1 C 24.757 0.000 . 613 65 65 LEU CD2 C 24.784 0.026 . 614 65 65 LEU N N 122.447 0.022 . 615 66 66 TYR H H 9.022 0.004 . 616 66 66 TYR HA H 3.837 0.004 . 617 66 66 TYR HB2 H 3.074 0.005 . 618 66 66 TYR HB3 H 3.074 0.005 . 619 66 66 TYR HD1 H 7.078 0.008 . 620 66 66 TYR HD2 H 7.078 0.008 . 621 66 66 TYR HE1 H 6.720 0.003 . 622 66 66 TYR HE2 H 6.720 0.003 . 623 66 66 TYR CA C 64.397 0.067 . 624 66 66 TYR CB C 40.686 0.000 . 625 66 66 TYR N N 120.136 0.023 . 626 67 67 ASP H H 9.504 0.005 . 627 67 67 ASP HA H 4.498 0.001 . 628 67 67 ASP HB2 H 2.593 0.005 . 629 67 67 ASP HB3 H 2.986 0.008 . 630 67 67 ASP CA C 58.511 0.022 . 631 67 67 ASP CB C 40.132 0.052 . 632 67 67 ASP N N 119.972 0.047 . 633 68 68 PHE H H 8.105 0.005 . 634 68 68 PHE HA H 4.288 0.004 . 635 68 68 PHE HB2 H 3.362 0.016 . 636 68 68 PHE HB3 H 3.362 0.016 . 637 68 68 PHE HD1 H 7.172 0.005 . 638 68 68 PHE HD2 H 7.172 0.005 . 639 68 68 PHE HE1 H 6.717 0.004 . 640 68 68 PHE HE2 H 6.717 0.004 . 641 68 68 PHE HZ H 6.352 0.005 . 642 68 68 PHE CA C 63.230 0.050 . 643 68 68 PHE CB C 40.377 0.000 . 644 68 68 PHE N N 124.319 0.026 . 645 69 69 ILE H H 7.937 0.002 . 646 69 69 ILE HA H 3.405 0.003 . 647 69 69 ILE HB H 1.847 0.003 . 648 69 69 ILE HG12 H 1.078 0.004 . 649 69 69 ILE HG13 H 1.908 0.008 . 650 69 69 ILE CA C 64.571 0.037 . 651 69 69 ILE CB C 39.060 0.069 . 652 69 69 ILE CG1 C 31.169 0.043 . 653 69 69 ILE CG2 C 19.134 0.017 . 654 69 69 ILE CD1 C 13.963 0.012 . 655 69 69 ILE N N 116.784 0.037 . 656 70 70 HIS H H 7.459 0.004 . 657 70 70 HIS HA H 4.331 0.003 . 658 70 70 HIS HB2 H 2.657 0.008 . 659 70 70 HIS HB3 H 3.469 0.005 . 660 70 70 HIS HD2 H 7.083 0.005 . 661 70 70 HIS HE1 H 8.629 0.008 . 662 70 70 HIS CA C 57.302 0.050 . 663 70 70 HIS CB C 29.550 0.031 . 664 70 70 HIS CE1 C 137.661 0.021 . 665 70 70 HIS N N 112.181 0.034 . 666 71 71 THR H H 7.555 0.006 . 667 71 71 THR HA H 4.234 0.004 . 668 71 71 THR HB H 4.054 0.003 . 669 71 71 THR CA C 65.458 0.060 . 670 71 71 THR CB C 70.656 0.039 . 671 71 71 THR CG2 C 21.829 0.025 . 672 71 71 THR N N 121.414 0.023 . 673 72 72 SER H H 8.831 0.005 . 674 72 72 SER HA H 4.712 0.004 . 675 72 72 SER HB2 H 3.966 0.008 . 676 72 72 SER HB3 H 3.966 0.008 . 677 72 72 SER CA C 59.039 0.022 . 678 72 72 SER CB C 64.715 0.057 . 679 72 72 SER N N 122.574 0.037 . 680 73 73 PHE H H 8.230 0.006 . 681 73 73 PHE HA H 4.466 0.005 . 682 73 73 PHE HB2 H 3.133 0.007 . 683 73 73 PHE HB3 H 3.318 0.004 . 684 73 73 PHE HD1 H 7.205 0.007 . 685 73 73 PHE HD2 H 7.205 0.007 . 686 73 73 PHE HE1 H 6.987 0.004 . 687 73 73 PHE HE2 H 6.987 0.004 . 688 73 73 PHE HZ H 6.714 0.002 . 689 73 73 PHE CA C 60.097 0.026 . 690 73 73 PHE CB C 40.378 0.092 . 691 73 73 PHE CD1 C 132.424 0.000 . 692 73 73 PHE N N 122.494 0.021 . 693 74 74 ALA H H 8.301 0.006 . 694 74 74 ALA HA H 4.447 0.003 . 695 74 74 ALA CA C 53.446 0.043 . 696 74 74 ALA CB C 21.043 0.028 . 697 74 74 ALA N N 120.632 0.051 . 698 75 75 GLU H H 8.212 0.005 . 699 75 75 GLU HA H 4.312 0.002 . 700 75 75 GLU HB2 H 1.983 0.006 . 701 75 75 GLU HB3 H 2.067 0.004 . 702 75 75 GLU HG2 H 2.271 0.009 . 703 75 75 GLU HG3 H 2.271 0.009 . 704 75 75 GLU CA C 57.819 0.000 . 705 75 75 GLU CB C 31.472 0.003 . 706 75 75 GLU CG C 37.257 0.028 . 707 75 75 GLU N N 120.023 0.011 . 708 76 76 VAL H H 8.257 0.003 . 709 76 76 VAL HA H 4.191 0.003 . 710 76 76 VAL HB H 2.138 0.006 . 711 76 76 VAL CA C 63.483 0.033 . 712 76 76 VAL CB C 33.941 0.022 . 713 76 76 VAL N N 122.014 0.017 . 714 77 77 VAL H H 8.309 0.004 . 715 77 77 VAL HA H 4.197 0.001 . 716 77 77 VAL HB H 2.128 0.004 . 717 77 77 VAL CA C 63.417 0.000 . 718 77 77 VAL CB C 33.951 0.010 . 719 77 77 VAL N N 124.437 0.022 . 720 78 78 SER H H 8.479 0.004 . 721 78 78 SER HA H 4.509 0.003 . 722 78 78 SER HB2 H 3.908 0.004 . 723 78 78 SER HB3 H 3.908 0.004 . 724 78 78 SER CA C 59.271 0.017 . 725 78 78 SER CB C 65.030 0.016 . 726 78 78 SER N N 120.037 0.018 . 727 79 79 LYS H H 8.460 0.001 . 728 79 79 LYS HA H 4.373 0.000 . 729 79 79 LYS HB2 H 1.829 0.000 . 730 79 79 LYS HB3 H 1.925 0.000 . 731 79 79 LYS CB C 34.220 0.000 . 732 79 79 LYS CD C 28.281 2.383 . 733 79 79 LYS N N 123.795 0.116 . 734 80 80 GLY H H 8.464 0.001 . 735 80 80 GLY HA2 H 4.019 0.001 . 736 80 80 GLY HA3 H 4.019 0.001 . 737 80 80 GLY CA C 46.543 0.000 . 738 80 80 GLY N N 109.947 0.019 . 739 81 81 LYS H H 8.312 0.006 . 740 81 81 LYS HA H 4.380 0.005 . 741 81 81 LYS HB2 H 1.819 0.000 . 742 81 81 LYS HB3 H 1.920 0.000 . 743 81 81 LYS CA C 57.684 0.024 . 744 81 81 LYS CB C 33.978 0.000 . 745 81 81 LYS CG C 26.190 0.000 . 746 81 81 LYS CD C 30.472 0.000 . 747 81 81 LYS CE C 43.576 0.000 . 748 81 81 LYS N N 120.937 0.040 . 749 82 82 GLY H H 8.539 0.003 . 750 82 82 GLY HA2 H 3.999 0.002 . 751 82 82 GLY HA3 H 3.999 0.002 . 752 82 82 GLY CA C 46.505 0.062 . 753 82 82 GLY N N 110.346 0.039 . 754 83 83 LYS H H 8.179 0.004 . 755 83 83 LYS HA H 4.394 0.002 . 756 83 83 LYS HB2 H 1.789 0.000 . 757 83 83 LYS HB3 H 1.902 0.000 . 758 83 83 LYS HG2 H 1.448 0.000 . 759 83 83 LYS HG3 H 1.448 0.000 . 760 83 83 LYS CA C 57.590 0.000 . 761 83 83 LYS CB C 34.646 0.000 . 762 83 83 LYS CG C 26.016 0.000 . 763 83 83 LYS CD C 30.449 0.000 . 764 83 83 LYS CE C 43.537 0.038 . 765 83 83 LYS N N 121.415 0.017 . 766 84 84 LYS H H 8.082 0.007 . 767 84 84 LYS HA H 4.192 0.000 . 768 84 84 LYS CA C 59.345 0.000 . 769 84 84 LYS CB C 34.795 0.000 . 770 84 84 LYS N N 128.281 0.283 . stop_ save_