data_16449 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the XPF-single strand DNA complex ; _BMRB_accession_number 16449 _BMRB_flat_file_name bmr16449.str _Entry_type new _Submission_date 2009-08-16 _Accession_date 2009-08-16 _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 Folkers Gert E. . 3 Dijk Marc V. . 4 Jaspers Nicolaas G.J. . 5 Hoeijmakers Jan H.J. . 6 Kaptein Robert . . 7 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" 365 "13C chemical shifts" 199 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-16 update BMRB 'update entry citation' 2012-08-03 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18343 'free 10nts ssDNA' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'The structure of the XPF-ssDNA complex underscores the distinct roles of the XPF and ERCC1 helix- hairpin-helix domains in ss/ds DNA recognition.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22483113 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Das Devashish . . 2 Folkers Gert E. . 3 'van Dijk' Marc . . 4 Jaspers Nicolaas G.J. . 5 Hoeijmakers Jan H.J. . 6 Kaptein Robert . . 7 Boelens Rolf . . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 20 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 667 _Page_last 675 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'XPF DNA complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label XPF $entity_1 'DNA chain' $DNA 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 14828.994 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; EKYNPGPQDFLLKMPGVNAK NCRSLMHHVKNIAELAALSQ DELTSILGNAANAKQLYDFI HTSFAEVEKYNPGPKDFLLK MPGVNAKNCRSLMHHVKNIA ELAALSQDELTSILGNAANA KQLYDFIHTSFAEV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 10 GLU 2 11 LYS 3 12 TYR 4 13 ASN 5 14 PRO 6 15 GLY 7 16 PRO 8 17 GLN 9 18 ASP 10 19 PHE 11 20 LEU 12 21 LEU 13 22 LYS 14 23 MET 15 24 PRO 16 25 GLY 17 26 VAL 18 27 ASN 19 28 ALA 20 29 LYS 21 30 ASN 22 31 CYS 23 32 ARG 24 33 SER 25 34 LEU 26 35 MET 27 36 HIS 28 37 HIS 29 38 VAL 30 39 LYS 31 40 ASN 32 41 ILE 33 42 ALA 34 43 GLU 35 44 LEU 36 45 ALA 37 46 ALA 38 47 LEU 39 48 SER 40 49 GLN 41 50 ASP 42 51 GLU 43 52 LEU 44 53 THR 45 54 SER 46 55 ILE 47 56 LEU 48 57 GLY 49 58 ASN 50 59 ALA 51 60 ALA 52 61 ASN 53 62 ALA 54 63 LYS 55 64 GLN 56 65 LEU 57 66 TYR 58 67 ASP 59 68 PHE 60 69 ILE 61 70 HIS 62 71 THR 63 72 SER 64 73 PHE 65 74 ALA 66 75 GLU 67 76 VAL 68 77 GLU 69 78 LYS 70 79 TYR 71 80 ASN 72 81 PRO 73 82 GLY 74 83 PRO 75 84 LYS 76 85 ASP 77 86 PHE 78 87 LEU 79 88 LEU 80 89 LYS 81 90 MET 82 91 PRO 83 92 GLY 84 93 VAL 85 94 ASN 86 95 ALA 87 96 LYS 88 97 ASN 89 98 CYS 90 99 ARG 91 100 SER 92 101 LEU 93 102 MET 94 103 HIS 95 104 HIS 96 105 VAL 97 106 LYS 98 107 ASN 99 108 ILE 100 109 ALA 101 110 GLU 102 111 LEU 103 112 ALA 104 113 ALA 105 114 LEU 106 115 SER 107 116 GLN 108 117 ASP 109 118 GLU 110 119 LEU 111 120 THR 112 121 SER 113 122 ILE 114 123 LEU 115 124 GLY 116 125 ASN 117 126 ALA 118 127 ALA 119 128 ASN 120 129 ALA 121 130 LYS 122 131 GLN 123 132 LEU 124 133 TYR 125 134 ASP 126 135 PHE 127 136 ILE 128 137 HIS 129 138 THR 130 139 SER 131 140 PHE 132 141 ALA 133 142 GLU 134 143 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-25 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 2KN7 "Structure Of The Xpf-Single Strand Dna Complex" 50.00 67 98.51 100.00 1.17e-39 stop_ save_ save_DNA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 10 _Mol_residue_sequence CAGTGGCTGA loop_ _Residue_seq_code _Residue_label 1 DC 2 DA 3 DG 4 DT 5 DG 6 DG 7 DC 8 DT 9 DG 10 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Variant _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens wild XPF 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 $entity_1 'recombinant technology' . Escherichia coli . pet28B stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_XPF-ssDNAcomplex _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling 'sodium phosphate' 80 mM . . 'natural abundance' 'sodium chloride' 2 mM . . 'natural abundance' 'AEBSF protease inhibitor' . uM 5 10 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ 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_ ######################### # 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 DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $XPF-ssDNAcomplex save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $XPF-ssDNAcomplex save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $XPF-ssDNAcomplex save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $XPF-ssDNAcomplex save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $XPF-ssDNAcomplex save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $XPF-ssDNAcomplex save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $XPF-ssDNAcomplex 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' 100 . mM pH 5.2 0.2 pH pressure 1 . atm temperature 293.6 . 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 water C 13 protons ppm 0 na direct . . . . water H 1 protons ppm 0 external direct . . . 1 water N 15 protons ppm 0 na direct . . . . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY' '3D 1H-15N NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $XPF-ssDNAcomplex stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name XPF _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 11 2 LYS HA H 4.332 0.000 . 2 11 2 LYS HB3 H 1.771 0.000 . 3 11 2 LYS CB C 34.399 0.000 . 4 12 3 TYR HA H 4.646 0.000 . 5 12 3 TYR HB2 H 3.021 0.007 . 6 12 3 TYR HB3 H 3.021 0.007 . 7 12 3 TYR HD1 H 7.128 0.027 . 8 12 3 TYR HD2 H 7.128 0.027 . 9 12 3 TYR HE1 H 6.840 0.010 . 10 12 3 TYR HE2 H 6.840 0.010 . 11 12 3 TYR CA C 58.990 0.022 . 12 12 3 TYR CB C 40.218 0.012 . 13 12 3 TYR CD1 C 134.283 0.152 . 14 12 3 TYR CD2 C 134.283 0.152 . 15 12 3 TYR CE1 C 134.400 0.000 . 16 12 3 TYR CE2 C 134.400 0.000 . 17 13 4 ASN H H 8.499 0.003 . 18 13 4 ASN HA H 5.044 0.000 . 19 13 4 ASN HB2 H 2.819 0.007 . 20 13 4 ASN HB3 H 2.658 0.005 . 21 13 4 ASN HD21 H 7.022 0.008 . 22 13 4 ASN HD22 H 7.745 0.004 . 23 13 4 ASN CA C 52.014 0.173 . 24 13 4 ASN CB C 40.547 0.070 . 25 13 4 ASN N N 123.868 0.146 . 26 13 4 ASN ND2 N 113.139 0.091 . 27 14 5 PRO HA H 4.538 0.000 . 28 14 5 PRO HB2 H 2.364 0.000 . 29 14 5 PRO HB3 H 2.117 0.000 . 30 14 5 PRO HG2 H 2.058 0.023 . 31 14 5 PRO HG3 H 2.058 0.023 . 32 14 5 PRO HD2 H 3.731 0.025 . 33 14 5 PRO HD3 H 3.446 0.014 . 34 14 5 PRO CA C 64.395 0.090 . 35 14 5 PRO CB C 33.610 0.235 . 36 14 5 PRO CG C 28.519 0.250 . 37 14 5 PRO CD C 51.776 0.097 . 38 15 6 GLY H H 8.992 0.012 . 39 15 6 GLY HA2 H 4.721 0.000 . 40 15 6 GLY HA3 H 4.232 0.003 . 41 15 6 GLY CA C 46.033 0.088 . 42 15 6 GLY N N 108.966 0.106 . 43 16 7 PRO HA H 4.212 0.000 . 44 16 7 PRO HB2 H 1.950 0.000 . 45 16 7 PRO HB3 H 1.950 0.000 . 46 16 7 PRO HG2 H 1.905 0.028 . 47 16 7 PRO HG3 H 1.630 0.007 . 48 16 7 PRO HD2 H 3.976 0.007 . 49 16 7 PRO HD3 H 3.647 0.020 . 50 16 7 PRO CA C 66.936 0.199 . 51 16 7 PRO CB C 33.463 0.130 . 52 16 7 PRO CG C 28.953 0.067 . 53 16 7 PRO CD C 50.935 0.080 . 54 17 8 GLN H H 9.325 0.020 . 55 17 8 GLN HA H 4.005 0.008 . 56 17 8 GLN HB2 H 2.314 0.001 . 57 17 8 GLN HB3 H 2.314 0.001 . 58 17 8 GLN HG2 H 2.450 0.012 . 59 17 8 GLN HG3 H 2.450 0.012 . 60 17 8 GLN HE21 H 7.110 0.000 . 61 17 8 GLN HE22 H 7.316 0.000 . 62 17 8 GLN CA C 60.893 0.241 . 63 17 8 GLN CB C 29.196 0.055 . 64 17 8 GLN CG C 35.497 0.202 . 65 17 8 GLN N N 118.101 0.115 . 66 17 8 GLN NE2 N 110.658 0.272 . 67 18 9 ASP H H 7.916 0.008 . 68 18 9 ASP HA H 4.469 0.000 . 69 18 9 ASP HB2 H 3.034 0.000 . 70 18 9 ASP HB3 H 2.809 0.000 . 71 18 9 ASP CA C 58.500 0.118 . 72 18 9 ASP CB C 42.556 0.116 . 73 18 9 ASP N N 118.243 0.134 . 74 19 10 PHE H H 7.745 0.008 . 75 19 10 PHE HA H 4.272 0.000 . 76 19 10 PHE HB2 H 3.559 0.004 . 77 19 10 PHE HB3 H 3.356 0.000 . 78 19 10 PHE HD1 H 7.321 0.003 . 79 19 10 PHE HD2 H 7.321 0.003 . 80 19 10 PHE HE1 H 6.737 0.010 . 81 19 10 PHE HE2 H 6.737 0.010 . 82 19 10 PHE HZ H 6.369 0.008 . 83 19 10 PHE CA C 62.154 0.067 . 84 19 10 PHE CB C 40.638 0.074 . 85 19 10 PHE N N 118.248 0.111 . 86 20 11 LEU H H 8.252 0.014 . 87 20 11 LEU HA H 4.037 0.015 . 88 20 11 LEU HB2 H 1.482 0.000 . 89 20 11 LEU HB3 H 1.482 0.000 . 90 20 11 LEU HG H 1.480 0.000 . 91 20 11 LEU HD1 H 0.217 0.000 . 92 20 11 LEU HD2 H 0.672 0.000 . 93 20 11 LEU CA C 59.541 0.250 . 94 20 11 LEU CB C 43.561 0.166 . 95 20 11 LEU CD1 C 25.616 0.058 . 96 20 11 LEU CD2 C 25.694 0.000 . 97 20 11 LEU N N 120.011 0.091 . 98 21 12 LEU H H 7.498 0.008 . 99 21 12 LEU HA H 3.898 0.006 . 100 21 12 LEU HB2 H 1.834 0.000 . 101 21 12 LEU HB3 H 1.637 0.000 . 102 21 12 LEU HG H 1.855 0.007 . 103 21 12 LEU HD1 H 0.831 0.000 . 104 21 12 LEU HD2 H 0.942 0.000 . 105 21 12 LEU CA C 57.409 0.112 . 106 21 12 LEU CB C 43.198 0.007 . 107 21 12 LEU CG C 28.947 0.074 . 108 21 12 LEU CD1 C 24.157 0.292 . 109 21 12 LEU CD2 C 26.255 0.134 . 110 21 12 LEU N N 112.710 0.113 . 111 22 13 LYS H H 7.351 0.004 . 112 22 13 LYS HA H 4.404 0.003 . 113 22 13 LYS HB2 H 2.100 0.000 . 114 22 13 LYS HB3 H 1.889 0.005 . 115 22 13 LYS HG2 H 1.598 0.000 . 116 22 13 LYS HG3 H 1.444 0.000 . 117 22 13 LYS HD2 H 1.617 0.018 . 118 22 13 LYS HD3 H 1.515 0.010 . 119 22 13 LYS HE3 H 2.899 0.013 . 120 22 13 LYS CA C 56.713 0.120 . 121 22 13 LYS CB C 34.464 0.157 . 122 22 13 LYS CG C 26.298 0.078 . 123 22 13 LYS CD C 29.960 0.180 . 124 22 13 LYS CE C 43.415 0.023 . 125 22 13 LYS N N 115.745 0.071 . 126 23 14 MET H H 7.738 0.005 . 127 23 14 MET HA H 3.687 0.000 . 128 23 14 MET HB2 H 2.021 0.000 . 129 23 14 MET HB3 H 1.388 0.000 . 130 23 14 MET HG2 H 1.793 0.008 . 131 23 14 MET HG3 H 3.177 0.000 . 132 23 14 MET CA C 56.452 0.090 . 133 23 14 MET CB C 32.882 0.134 . 134 23 14 MET CG C 35.219 0.211 . 135 23 14 MET N N 121.105 0.041 . 136 24 15 PRO HA H 4.117 0.005 . 137 24 15 PRO HB2 H 2.201 0.000 . 138 24 15 PRO HB3 H 1.639 0.006 . 139 24 15 PRO HG2 H 1.842 0.000 . 140 24 15 PRO HG3 H 1.756 0.005 . 141 24 15 PRO HD2 H 2.748 0.014 . 142 24 15 PRO HD3 H 1.942 0.004 . 143 24 15 PRO CA C 64.908 0.089 . 144 24 15 PRO CB C 33.358 0.086 . 145 24 15 PRO CG C 29.533 0.309 . 146 24 15 PRO CD C 50.466 0.009 . 147 25 16 GLY H H 8.047 0.001 . 148 25 16 GLY HA2 H 4.534 0.004 . 149 25 16 GLY HA3 H 3.426 0.000 . 150 25 16 GLY CA C 46.145 0.135 . 151 25 16 GLY N N 106.890 0.027 . 152 26 17 VAL H H 7.511 0.002 . 153 26 17 VAL HA H 4.351 0.004 . 154 26 17 VAL HB H 2.223 0.004 . 155 26 17 VAL HG1 H 0.724 0.006 . 156 26 17 VAL HG2 H 0.841 0.009 . 157 26 17 VAL CA C 63.178 0.038 . 158 26 17 VAL CB C 32.850 0.106 . 159 26 17 VAL CG1 C 24.485 0.080 . 160 26 17 VAL CG2 C 23.806 0.008 . 161 26 17 VAL N N 119.810 0.076 . 162 27 18 ASN H H 9.254 0.007 . 163 27 18 ASN HA H 4.915 0.019 . 164 27 18 ASN HB2 H 3.161 0.019 . 165 27 18 ASN HB3 H 2.879 0.023 . 166 27 18 ASN HD21 H 6.627 0.004 . 167 27 18 ASN HD22 H 7.807 0.000 . 168 27 18 ASN CA C 52.870 0.000 . 169 27 18 ASN CB C 41.875 0.143 . 170 27 18 ASN N N 123.452 0.200 . 171 27 18 ASN ND2 N 115.270 0.009 . 172 28 19 ALA H H 8.646 0.009 . 173 28 19 ALA HA H 4.148 0.000 . 174 28 19 ALA HB H 1.526 0.005 . 175 28 19 ALA CA C 56.360 0.091 . 176 28 19 ALA CB C 19.797 0.040 . 177 28 19 ALA N N 118.938 0.251 . 178 29 20 LYS H H 8.290 0.005 . 179 29 20 LYS HA H 4.348 0.001 . 180 29 20 LYS HB2 H 1.942 0.003 . 181 29 20 LYS HB3 H 1.942 0.003 . 182 29 20 LYS HG2 H 1.569 0.001 . 183 29 20 LYS HG3 H 1.475 0.002 . 184 29 20 LYS HD2 H 1.756 0.006 . 185 29 20 LYS HE3 H 3.059 0.011 . 186 29 20 LYS CA C 59.342 0.118 . 187 29 20 LYS CB C 33.906 0.177 . 188 29 20 LYS CG C 26.422 0.210 . 189 29 20 LYS CD C 30.520 0.126 . 190 29 20 LYS CE C 43.180 0.000 . 191 29 20 LYS N N 116.306 0.117 . 192 30 21 ASN H H 8.491 0.005 . 193 30 21 ASN HA H 4.820 0.005 . 194 30 21 ASN HB2 H 3.210 0.007 . 195 30 21 ASN HB3 H 2.933 0.011 . 196 30 21 ASN HD21 H 7.629 0.005 . 197 30 21 ASN HD22 H 7.873 0.004 . 198 30 21 ASN CA C 54.843 0.029 . 199 30 21 ASN CB C 40.223 0.099 . 200 30 21 ASN N N 117.751 0.076 . 201 30 21 ASN ND2 N 108.930 0.189 . 202 31 22 CYS H H 8.398 0.019 . 203 31 22 CYS HA H 4.019 0.009 . 204 31 22 CYS HB2 H 3.050 0.003 . 205 31 22 CYS HB3 H 2.788 0.000 . 206 31 22 CYS CA C 63.140 0.129 . 207 31 22 CYS CB C 27.619 0.140 . 208 31 22 CYS N N 119.964 0.040 . 209 32 23 ARG H H 7.935 0.007 . 210 32 23 ARG HA H 4.030 0.006 . 211 32 23 ARG HB2 H 1.977 0.009 . 212 32 23 ARG HB3 H 1.910 0.000 . 213 32 23 ARG HG2 H 1.887 0.010 . 214 32 23 ARG HG3 H 1.659 0.000 . 215 32 23 ARG HD2 H 3.282 0.000 . 216 32 23 ARG CA C 60.569 0.000 . 217 32 23 ARG CB C 30.293 0.112 . 218 32 23 ARG CG C 28.892 0.084 . 219 32 23 ARG CD C 44.388 0.083 . 220 32 23 ARG N N 120.387 0.210 . 221 33 24 SER H H 7.832 0.007 . 222 33 24 SER HA H 4.435 0.001 . 223 33 24 SER HB2 H 4.125 0.002 . 224 33 24 SER HB3 H 4.125 0.002 . 225 33 24 SER CA C 62.559 0.008 . 226 33 24 SER CB C 64.003 0.162 . 227 33 24 SER N N 115.189 0.228 . 228 34 25 LEU H H 7.815 0.001 . 229 34 25 LEU HA H 4.025 0.000 . 230 34 25 LEU HB2 H 1.692 0.011 . 231 34 25 LEU HB3 H 1.692 0.011 . 232 34 25 LEU HG H 1.535 0.000 . 233 34 25 LEU HD1 H 0.797 0.000 . 234 34 25 LEU CA C 60.261 0.069 . 235 34 25 LEU CB C 43.367 0.044 . 236 34 25 LEU CG C 28.241 0.159 . 237 34 25 LEU CD1 C 26.640 0.068 . 238 34 25 LEU N N 121.166 0.060 . 239 35 26 MET H H 8.192 0.001 . 240 35 26 MET HA H 4.433 0.004 . 241 35 26 MET HB2 H 2.155 0.031 . 242 35 26 MET HB3 H 2.155 0.031 . 243 35 26 MET HG2 H 2.616 0.007 . 244 35 26 MET HE H 1.968 0.004 . 245 35 26 MET CA C 59.679 0.123 . 246 35 26 MET CB C 34.445 0.025 . 247 35 26 MET CG C 33.597 0.182 . 248 35 26 MET CE C 17.601 0.000 . 249 35 26 MET N N 114.439 0.025 . 250 36 27 HIS H H 7.824 0.002 . 251 36 27 HIS HA H 4.555 0.000 . 252 36 27 HIS HB2 H 3.249 0.015 . 253 36 27 HIS HB3 H 3.249 0.015 . 254 36 27 HIS HD2 H 7.598 0.004 . 255 36 27 HIS HE1 H 8.088 0.000 . 256 36 27 HIS CA C 58.839 0.193 . 257 36 27 HIS CB C 31.029 0.198 . 258 36 27 HIS N N 115.880 0.161 . 259 36 27 HIS ND1 N 218.585 0.000 . 260 36 27 HIS NE2 N 184.603 0.000 . 261 37 28 HIS H H 7.830 0.000 . 262 37 28 HIS HA H 4.551 0.000 . 263 37 28 HIS HB2 H 3.368 0.000 . 264 37 28 HIS HB3 H 3.045 0.000 . 265 37 28 HIS HD2 H 8.025 0.000 . 266 37 28 HIS HE1 H 8.349 0.001 . 267 37 28 HIS CB C 34.126 0.067 . 268 37 28 HIS N N 115.130 0.000 . 269 37 28 HIS NE2 N 229.420 0.000 . 270 38 29 VAL H H 8.377 0.005 . 271 38 29 VAL HA H 4.691 0.004 . 272 38 29 VAL HB H 2.386 0.000 . 273 38 29 VAL HG1 H 1.095 0.007 . 274 38 29 VAL HG2 H 1.118 0.000 . 275 38 29 VAL CA C 61.618 0.114 . 276 38 29 VAL CB C 35.847 0.248 . 277 38 29 VAL CG1 C 22.060 0.083 . 278 38 29 VAL CG2 C 25.063 0.040 . 279 38 29 VAL N N 116.430 0.265 . 280 39 30 LYS H H 8.714 0.007 . 281 39 30 LYS HA H 4.344 0.000 . 282 39 30 LYS HB2 H 1.743 0.012 . 283 39 30 LYS HB3 H 1.691 0.005 . 284 39 30 LYS HG2 H 1.445 0.000 . 285 39 30 LYS HG3 H 1.556 0.000 . 286 39 30 LYS HD2 H 1.732 0.000 . 287 39 30 LYS HD3 H 1.732 0.000 . 288 39 30 LYS HE2 H 3.057 0.006 . 289 39 30 LYS HE3 H 3.057 0.006 . 290 39 30 LYS CA C 59.309 0.088 . 291 39 30 LYS CB C 35.791 0.131 . 292 39 30 LYS CG C 26.309 0.199 . 293 39 30 LYS CD C 30.211 0.000 . 294 39 30 LYS CE C 43.333 0.031 . 295 39 30 LYS N N 119.605 0.073 . 296 40 31 ASN H H 7.038 0.009 . 297 40 31 ASN HA H 3.034 0.001 . 298 40 31 ASN HB2 H 2.640 0.013 . 299 40 31 ASN HB3 H 2.349 0.013 . 300 40 31 ASN HD21 H 7.180 0.000 . 301 40 31 ASN HD22 H 7.297 0.014 . 302 40 31 ASN CA C 52.261 0.156 . 303 40 31 ASN CB C 41.237 0.105 . 304 40 31 ASN N N 110.201 0.076 . 305 40 31 ASN ND2 N 111.888 0.032 . 306 41 32 ILE H H 8.902 0.011 . 307 41 32 ILE HA H 3.638 0.022 . 308 41 32 ILE HB H 1.868 0.009 . 309 41 32 ILE HG12 H 2.107 0.006 . 310 41 32 ILE HG13 H 1.027 0.008 . 311 41 32 ILE HG2 H 0.822 0.017 . 312 41 32 ILE HD1 H 0.735 0.013 . 313 41 32 ILE CA C 66.809 0.199 . 314 41 32 ILE CB C 38.116 0.273 . 315 41 32 ILE CG1 C 31.935 0.137 . 316 41 32 ILE CG2 C 17.419 0.211 . 317 41 32 ILE CD1 C 14.860 0.140 . 318 41 32 ILE N N 119.961 0.094 . 319 42 33 ALA H H 7.513 0.006 . 320 42 33 ALA HA H 3.786 0.000 . 321 42 33 ALA HB H 0.917 0.000 . 322 42 33 ALA CA C 56.858 0.000 . 323 42 33 ALA CB C 18.415 0.000 . 324 42 33 ALA N N 122.343 0.020 . 325 43 34 GLU H H 8.567 0.003 . 326 43 34 GLU HA H 4.066 0.007 . 327 43 34 GLU HB2 H 2.231 0.000 . 328 43 34 GLU HB3 H 1.980 0.000 . 329 43 34 GLU HG2 H 2.768 0.006 . 330 43 34 GLU HG3 H 2.330 0.009 . 331 43 34 GLU CA C 60.516 0.000 . 332 43 34 GLU CB C 31.732 0.074 . 333 43 34 GLU CG C 38.214 0.094 . 334 43 34 GLU N N 117.127 0.046 . 335 44 35 LEU H H 7.947 0.014 . 336 44 35 LEU HA H 4.054 0.000 . 337 44 35 LEU HB2 H 2.394 0.000 . 338 44 35 LEU HB3 H 1.658 0.014 . 339 44 35 LEU HG H 1.016 0.005 . 340 44 35 LEU HD1 H 1.071 0.003 . 341 44 35 LEU HD2 H 1.071 0.003 . 342 44 35 LEU CA C 59.401 0.000 . 343 44 35 LEU CB C 43.859 0.128 . 344 44 35 LEU CG C 28.044 0.076 . 345 44 35 LEU CD1 C 26.019 0.023 . 346 44 35 LEU CD2 C 26.019 0.023 . 347 44 35 LEU N N 120.781 0.155 . 348 45 36 ALA H H 8.383 0.004 . 349 45 36 ALA HA H 4.018 0.000 . 350 45 36 ALA HB H 1.327 0.000 . 351 45 36 ALA CA C 54.855 0.103 . 352 45 36 ALA CB C 20.209 0.022 . 353 45 36 ALA N N 115.895 0.048 . 354 46 37 ALA H H 7.216 0.004 . 355 46 37 ALA HA H 4.524 0.000 . 356 46 37 ALA HB H 1.597 0.006 . 357 46 37 ALA CA C 53.042 0.108 . 358 46 37 ALA CB C 20.874 0.006 . 359 46 37 ALA N N 117.692 0.090 . 360 47 38 LEU H H 7.352 0.005 . 361 47 38 LEU HA H 4.553 0.000 . 362 47 38 LEU HB2 H 2.087 0.011 . 363 47 38 LEU HB3 H 1.560 0.013 . 364 47 38 LEU HG H 2.288 0.009 . 365 47 38 LEU HD1 H 0.900 0.005 . 366 47 38 LEU HD2 H 0.979 0.000 . 367 47 38 LEU CA C 56.632 0.220 . 368 47 38 LEU CB C 44.684 0.104 . 369 47 38 LEU CG C 27.423 0.346 . 370 47 38 LEU CD1 C 24.054 0.096 . 371 47 38 LEU CD2 C 29.060 0.057 . 372 47 38 LEU N N 119.218 0.000 . 373 48 39 SER H H 9.445 0.008 . 374 48 39 SER HA H 4.726 0.000 . 375 48 39 SER HB2 H 4.402 0.005 . 376 48 39 SER HB3 H 4.171 0.004 . 377 48 39 SER CA C 58.307 0.058 . 378 48 39 SER CB C 66.776 0.068 . 379 48 39 SER N N 118.104 0.101 . 380 49 40 GLN H H 8.670 0.006 . 381 49 40 GLN HA H 3.585 0.007 . 382 49 40 GLN HB2 H 1.512 0.011 . 383 49 40 GLN HB3 H 0.914 0.021 . 384 49 40 GLN HG2 H 2.132 0.008 . 385 49 40 GLN HG3 H 1.721 0.003 . 386 49 40 GLN HE21 H 6.663 0.005 . 387 49 40 GLN HE22 H 7.461 0.002 . 388 49 40 GLN CA C 61.509 0.014 . 389 49 40 GLN CB C 28.960 0.121 . 390 49 40 GLN CG C 35.028 0.236 . 391 49 40 GLN N N 122.245 0.098 . 392 49 40 GLN NE2 N 109.743 0.053 . 393 50 41 ASP H H 8.632 0.005 . 394 50 41 ASP HA H 4.351 0.003 . 395 50 41 ASP HB2 H 2.599 0.000 . 396 50 41 ASP HB3 H 2.599 0.000 . 397 50 41 ASP CA C 58.872 0.229 . 398 50 41 ASP CB C 41.472 0.082 . 399 50 41 ASP N N 120.017 0.115 . 400 51 42 GLU H H 8.076 0.002 . 401 51 42 GLU HA H 4.087 0.000 . 402 51 42 GLU HB2 H 2.406 0.008 . 403 51 42 GLU HB3 H 2.004 0.013 . 404 51 42 GLU HG3 H 2.337 0.000 . 405 51 42 GLU CA C 60.754 0.154 . 406 51 42 GLU CB C 31.386 0.164 . 407 51 42 GLU CG C 38.903 0.118 . 408 51 42 GLU N N 122.061 0.070 . 409 52 43 LEU H H 8.422 0.008 . 410 52 43 LEU HA H 4.021 0.011 . 411 52 43 LEU HB2 H 2.161 0.000 . 412 52 43 LEU HB3 H 1.392 0.000 . 413 52 43 LEU HG H 1.128 0.005 . 414 52 43 LEU HD1 H 0.779 0.000 . 415 52 43 LEU HD2 H 0.964 0.003 . 416 52 43 LEU CA C 59.530 0.000 . 417 52 43 LEU CB C 44.165 0.163 . 418 52 43 LEU CG C 26.788 0.230 . 419 52 43 LEU CD1 C 27.951 0.000 . 420 52 43 LEU CD2 C 25.782 0.003 . 421 52 43 LEU N N 118.734 0.166 . 422 53 44 THR H H 8.471 0.009 . 423 53 44 THR HA H 4.463 0.001 . 424 53 44 THR HB H 3.569 0.000 . 425 53 44 THR HG2 H 1.079 0.008 . 426 53 44 THR CA C 69.034 0.001 . 427 53 44 THR CB C 69.165 0.180 . 428 53 44 THR CG2 C 22.561 0.170 . 429 53 44 THR N N 119.373 0.032 . 430 54 45 SER H H 7.626 0.003 . 431 54 45 SER HA H 4.188 0.000 . 432 54 45 SER HB2 H 3.991 0.000 . 433 54 45 SER HB3 H 3.991 0.000 . 434 54 45 SER CA C 62.629 0.155 . 435 54 45 SER CB C 63.891 0.208 . 436 54 45 SER N N 116.803 0.030 . 437 55 46 ILE H H 7.919 0.009 . 438 55 46 ILE HA H 3.495 0.000 . 439 55 46 ILE HB H 1.578 0.000 . 440 55 46 ILE HG12 H 0.220 0.011 . 441 55 46 ILE HG13 H 1.668 0.007 . 442 55 46 ILE HG2 H 0.777 0.001 . 443 55 46 ILE HD1 H 0.728 0.011 . 444 55 46 ILE CA C 65.923 0.116 . 445 55 46 ILE CB C 40.764 0.106 . 446 55 46 ILE CG1 C 29.889 0.199 . 447 55 46 ILE CG2 C 18.706 0.056 . 448 55 46 ILE CD1 C 16.226 0.202 . 449 55 46 ILE N N 120.008 0.106 . 450 56 47 LEU H H 8.772 0.007 . 451 56 47 LEU HA H 4.273 0.000 . 452 56 47 LEU HB2 H 1.900 0.000 . 453 56 47 LEU HB3 H 1.625 0.008 . 454 56 47 LEU HG H 1.897 0.003 . 455 56 47 LEU HD1 H 0.825 0.003 . 456 56 47 LEU HD2 H 0.769 0.004 . 457 56 47 LEU CA C 57.374 0.102 . 458 56 47 LEU CB C 43.231 0.110 . 459 56 47 LEU CG C 28.250 0.022 . 460 56 47 LEU CD1 C 23.600 0.062 . 461 56 47 LEU CD2 C 26.319 0.036 . 462 56 47 LEU N N 114.832 0.056 . 463 57 48 GLY H H 8.079 0.001 . 464 57 48 GLY HA2 H 4.185 0.000 . 465 57 48 GLY HA3 H 3.942 0.004 . 466 57 48 GLY CA C 47.245 0.105 . 467 57 48 GLY N N 107.639 0.027 . 468 58 49 ASN H H 6.710 0.007 . 469 58 49 ASN HA H 4.853 0.005 . 470 58 49 ASN HB2 H 2.871 0.001 . 471 58 49 ASN HB3 H 2.766 0.001 . 472 58 49 ASN HD21 H 7.105 0.007 . 473 58 49 ASN HD22 H 7.908 0.003 . 474 58 49 ASN CA C 55.081 0.106 . 475 58 49 ASN CB C 42.985 0.277 . 476 58 49 ASN N N 114.368 0.105 . 477 58 49 ASN ND2 N 113.828 0.066 . 478 59 50 ALA H H 9.276 0.009 . 479 59 50 ALA HA H 4.320 0.000 . 480 59 50 ALA HB H 1.501 0.000 . 481 59 50 ALA CA C 56.041 0.084 . 482 59 50 ALA CB C 19.795 0.060 . 483 59 50 ALA N N 129.813 0.013 . 484 60 51 ALA H H 8.529 0.006 . 485 60 51 ALA HA H 4.280 0.003 . 486 60 51 ALA HB H 1.557 0.007 . 487 60 51 ALA C C 56.633 0.000 . 488 60 51 ALA CA C 56.488 0.072 . 489 60 51 ALA CB C 18.661 0.291 . 490 60 51 ALA N N 123.460 0.061 . 491 61 52 ASN H H 8.604 0.005 . 492 61 52 ASN HA H 4.559 0.005 . 493 61 52 ASN HB2 H 3.417 0.007 . 494 61 52 ASN HB3 H 2.466 0.006 . 495 61 52 ASN HD21 H 7.092 0.003 . 496 61 52 ASN HD22 H 7.596 0.001 . 497 61 52 ASN CA C 57.244 0.188 . 498 61 52 ASN CB C 39.152 0.101 . 499 61 52 ASN N N 118.330 0.079 . 500 61 52 ASN ND2 N 109.858 0.073 . 501 62 53 ALA H H 7.688 0.002 . 502 62 53 ALA HA H 3.898 0.010 . 503 62 53 ALA HB H 1.490 0.000 . 504 62 53 ALA CB C 21.428 0.070 . 505 62 53 ALA N N 119.315 0.089 . 506 63 54 LYS H H 8.129 0.004 . 507 63 54 LYS HA H 3.982 0.005 . 508 63 54 LYS HB2 H 2.019 0.014 . 509 63 54 LYS HB3 H 1.860 0.014 . 510 63 54 LYS CA C 61.014 0.020 . 511 63 54 LYS CB C 33.666 0.141 . 512 63 54 LYS N N 118.393 0.043 . 513 64 55 GLN H H 7.813 0.013 . 514 64 55 GLN HA H 4.127 0.001 . 515 64 55 GLN HB2 H 2.214 0.002 . 516 64 55 GLN HB3 H 1.883 0.007 . 517 64 55 GLN HG2 H 2.628 0.003 . 518 64 55 GLN HG3 H 2.401 0.003 . 519 64 55 GLN HE21 H 6.841 0.004 . 520 64 55 GLN HE22 H 7.372 0.009 . 521 64 55 GLN CA C 60.557 0.215 . 522 64 55 GLN CB C 30.405 0.000 . 523 64 55 GLN CG C 36.020 0.112 . 524 64 55 GLN N N 116.122 0.234 . 525 64 55 GLN NE2 N 110.110 0.223 . 526 65 56 LEU H H 7.964 0.006 . 527 65 56 LEU HA H 4.400 0.000 . 528 65 56 LEU HB2 H 1.971 0.000 . 529 65 56 LEU HB3 H 1.864 0.000 . 530 65 56 LEU HG H 0.931 0.002 . 531 65 56 LEU HD1 H 1.115 0.007 . 532 65 56 LEU CA C 59.520 0.037 . 533 65 56 LEU CB C 43.067 0.086 . 534 65 56 LEU CG C 28.583 0.130 . 535 65 56 LEU CD1 C 24.855 0.044 . 536 65 56 LEU N N 122.243 0.179 . 537 66 57 TYR H H 9.050 0.006 . 538 66 57 TYR HA H 3.876 0.010 . 539 66 57 TYR HB2 H 3.107 0.002 . 540 66 57 TYR HB3 H 3.107 0.002 . 541 66 57 TYR HD1 H 7.105 0.004 . 542 66 57 TYR HD2 H 7.105 0.004 . 543 66 57 TYR CA C 64.496 0.139 . 544 66 57 TYR CB C 40.608 0.101 . 545 66 57 TYR N N 119.993 0.051 . 546 67 58 ASP H H 9.534 0.004 . 547 67 58 ASP HA H 4.511 0.014 . 548 67 58 ASP HB2 H 3.013 0.007 . 549 67 58 ASP HB3 H 2.599 0.011 . 550 67 58 ASP CA C 58.704 0.062 . 551 67 58 ASP CB C 40.193 0.207 . 552 67 58 ASP N N 119.553 0.061 . 553 68 59 PHE H H 8.130 0.004 . 554 68 59 PHE HA H 4.311 0.007 . 555 68 59 PHE HB2 H 3.362 0.000 . 556 68 59 PHE HB3 H 3.362 0.000 . 557 68 59 PHE HD1 H 7.205 0.000 . 558 68 59 PHE HD2 H 7.205 0.000 . 559 68 59 PHE HE1 H 6.747 0.000 . 560 68 59 PHE HE2 H 6.747 0.000 . 561 68 59 PHE HZ H 6.407 0.000 . 562 68 59 PHE CA C 63.535 0.096 . 563 68 59 PHE CB C 40.513 0.069 . 564 68 59 PHE CD1 C 132.415 0.126 . 565 68 59 PHE CD2 C 132.415 0.126 . 566 68 59 PHE N N 124.215 0.124 . 567 69 60 ILE H H 7.975 0.003 . 568 69 60 ILE HA H 3.430 0.000 . 569 69 60 ILE HB H 1.910 0.000 . 570 69 60 ILE HG12 H 1.113 0.007 . 571 69 60 ILE HG13 H 1.948 0.023 . 572 69 60 ILE HG2 H 0.532 0.013 . 573 69 60 ILE HD1 H 0.841 0.005 . 574 69 60 ILE CA C 64.568 0.061 . 575 69 60 ILE CB C 39.189 0.083 . 576 69 60 ILE CG1 C 31.212 0.109 . 577 69 60 ILE CG2 C 19.215 0.064 . 578 69 60 ILE CD1 C 14.046 0.137 . 579 69 60 ILE N N 116.957 0.108 . 580 70 61 HIS H H 7.442 0.003 . 581 70 61 HIS HA H 4.352 0.000 . 582 70 61 HIS HB2 H 3.466 0.000 . 583 70 61 HIS HB3 H 2.671 0.000 . 584 70 61 HIS CA C 57.494 0.195 . 585 70 61 HIS CB C 29.839 0.185 . 586 70 61 HIS N N 112.046 0.121 . 587 71 62 THR H H 7.559 0.001 . 588 71 62 THR HA H 4.261 0.003 . 589 71 62 THR HB H 4.073 0.000 . 590 71 62 THR HG2 H 1.358 0.008 . 591 71 62 THR CA C 65.560 0.115 . 592 71 62 THR CB C 70.770 0.068 . 593 71 62 THR CG2 C 21.853 0.201 . 594 71 62 THR N N 121.200 0.024 . 595 72 63 SER H H 8.895 0.004 . 596 72 63 SER HA H 4.750 0.002 . 597 72 63 SER HB2 H 4.020 0.000 . 598 72 63 SER HB3 H 3.955 0.000 . 599 72 63 SER CA C 59.271 0.103 . 600 72 63 SER CB C 64.765 0.095 . 601 72 63 SER N N 122.398 0.062 . 602 73 64 PHE H H 8.286 0.003 . 603 73 64 PHE HA H 4.473 0.010 . 604 73 64 PHE HB2 H 3.322 0.017 . 605 73 64 PHE HB3 H 3.165 0.004 . 606 73 64 PHE HD1 H 7.204 0.000 . 607 73 64 PHE HD2 H 7.204 0.000 . 608 73 64 PHE HE1 H 7.016 0.005 . 609 73 64 PHE HE2 H 7.016 0.005 . 610 73 64 PHE HZ H 6.746 0.005 . 611 73 64 PHE CA C 60.445 0.188 . 612 73 64 PHE CB C 40.521 0.057 . 613 73 64 PHE CD1 C 132.210 0.023 . 614 73 64 PHE CD2 C 132.210 0.023 . 615 73 64 PHE CE1 C 132.428 0.013 . 616 73 64 PHE CE2 C 132.428 0.013 . 617 73 64 PHE CZ C 129.958 0.000 . 618 73 64 PHE N N 122.118 0.086 . 619 74 65 ALA H H 8.272 0.001 . 620 74 65 ALA HA H 4.486 0.000 . 621 74 65 ALA HB H 1.456 0.000 . 622 74 65 ALA CA C 53.223 0.085 . 623 74 65 ALA CB C 21.238 0.158 . 624 74 65 ALA N N 120.073 0.041 . 625 75 66 GLU H H 8.266 0.006 . 626 75 66 GLU HA H 4.323 0.000 . 627 75 66 GLU HB2 H 2.095 0.010 . 628 75 66 GLU HB3 H 1.984 0.000 . 629 75 66 GLU HG2 H 2.322 0.000 . 630 75 66 GLU HG3 H 2.322 0.000 . 631 75 66 GLU CA C 57.918 0.000 . 632 75 66 GLU CB C 31.561 0.095 . 633 75 66 GLU CG C 37.626 0.000 . 634 75 66 GLU N N 120.130 0.162 . 635 84 75 LYS H H 8.143 0.000 . 636 84 75 LYS CB C 35.026 0.000 . 637 84 75 LYS N N 128.740 0.000 . stop_ save_