data_6551 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the C-terminal domain of ERCC1 complexed with the C-terminal domain of XPF ; _BMRB_accession_number 6551 _BMRB_flat_file_name bmr6551.str _Entry_type original _Submission_date 2005-03-18 _Accession_date 2005-03-28 _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 Tripsianes K. . . 2 Folkers G. . . 3 Odijk H. . . 4 Jaspers N. G. . 5 Hoeijmakers J. H. . 6 Kaptein R. . . 7 Boelens R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 980 "13C chemical shifts" 575 "15N chemical shifts" 165 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-12-14 original author . stop_ _Original_release_date 2005-12-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Structure of the Human ERCC1/XPF Interaction Domains Reveals a Complementary Role for the Two Proteins in Nucleotide Excision Repair ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16338413 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tripsianes Konstantinos . . 2 Folkers Gert . . 3 AB Eiso . . 4 Das Devashish . . 5 Odijk Hanny . . 6 Jaspers Nicolaas G.J. . 7 Hoeijmakers Jan H.J. . 8 Kaptein Robert . . 9 Boelens Rolf . . stop_ _Journal_abbreviation 'Structure (Cambridge, MA, U. S.)' _Journal_volume 13 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1849 _Page_last 1858 _Year 2005 _Details . loop_ _Keyword helix-hairpin-helix stop_ save_ ################################## # Molecular system description # ################################## save_system_ERCC-1 _Saveframe_category molecular_system _Mol_system_name 'DNA excision repair protein ERCC-1, DNA repair endonuclease XPF (E.C.3.1.-.-)' _Abbreviation_common ERCC-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DNA excision repair protein ERCC-1' $ERCC-1 'DNA repair endonuclease XPF' $XPF stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ERCC-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ERCC-1 _Abbreviation_common ERCC-1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MADLLMEKLEQDFVSRVTEC LTTVKSVNKTDSQTLLTTFG SLEQLIAASREDLALCPGLG PQKARRLFDVLHEPFLKVPG GLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ASP 4 LEU 5 LEU 6 MET 7 GLU 8 LYS 9 LEU 10 GLU 11 GLN 12 ASP 13 PHE 14 VAL 15 SER 16 ARG 17 VAL 18 THR 19 GLU 20 CYS 21 LEU 22 THR 23 THR 24 VAL 25 LYS 26 SER 27 VAL 28 ASN 29 LYS 30 THR 31 ASP 32 SER 33 GLN 34 THR 35 LEU 36 LEU 37 THR 38 THR 39 PHE 40 GLY 41 SER 42 LEU 43 GLU 44 GLN 45 LEU 46 ILE 47 ALA 48 ALA 49 SER 50 ARG 51 GLU 52 ASP 53 LEU 54 ALA 55 LEU 56 CYS 57 PRO 58 GLY 59 LEU 60 GLY 61 PRO 62 GLN 63 LYS 64 ALA 65 ARG 66 ARG 67 LEU 68 PHE 69 ASP 70 VAL 71 LEU 72 HIS 73 GLU 74 PRO 75 PHE 76 LEU 77 LYS 78 VAL 79 PRO 80 GLY 81 GLY 82 LEU 83 GLU 84 HIS 85 HIS 86 HIS 87 HIS 88 HIS 89 HIS 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 6851 XPF_dna_repair_protein 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_ save_XPF _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common XPF _Abbreviation_common XPF _Molecular_mass . _Mol_thiol_state 'all free' _Details . _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 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 SWISS-PROT Q92889 'DNA repair endonuclease XPF (DNA excision repair protein ERCC-4) (DNA-repair protein complementing XP-F cells) (Xeroderma pigmentosum group F-complementing protein)' 98.81 905 100.00 100.00 2.77e-41 REF XP_510831 'PREDICTED: excision repair cross-complementing rodent repair deficiency, complementation group 4 [Pan troglodytes]' 98.81 916 100.00 100.00 2.68e-41 REF NP_005227 'excision repair cross-complementing rodent repair deficiency, complementation group 4 [Homo sapiens]' 98.81 916 100.00 100.00 2.94e-41 GenBank EAW85117 'excision repair cross-complementing rodent repair deficiency, complementation group 4, isoform CRA_a [Homo sapiens]' 98.81 916 100.00 100.00 2.94e-41 GenBank AAL91593 'excision repair cross-complementing rodent repair deficiency, complementation group 4 [Homo sapiens]' 98.81 916 100.00 100.00 2.94e-41 GenBank AAI60102 'Excision repair cross-complementing rodent repair deficiency, complementation group 4 [synthetic construct]' 98.81 916 100.00 100.00 2.94e-41 GenBank AAB50174 'DNA repair protein [Homo sapiens]' 98.81 916 100.00 100.00 2.94e-41 GenBank AAB07689 'DNA repair endonuclease subunit' 98.81 905 100.00 100.00 2.94e-41 DBJ BAG63350 'unnamed protein product [Homo sapiens]' 98.81 466 100.00 100.00 1.72e-42 DBJ BAF82415 'unnamed protein product [Homo sapiens]' 98.81 916 100.00 100.00 3.06e-41 PDB 2AQ0 'Solution Structure Of The Human Homodimeric Dna Repair Protein Xpf' 100.00 84 100.00 100.00 1.46e-42 PDB 2A1J 'Crystal Structure Of The Complex Between The C-Terminal Domains Of Human Xpf And Ercc1' 73.81 63 100.00 100.00 5.56e-29 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 1.46e-42 BMRB 6851 XPF 100.00 84 100.00 100.00 1.46e-42 BMRB 6502 'XPF subunit' 98.81 100 100.00 100.00 5.54e-42 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ERCC-1 Human 9606 Eukaryota Metazoa Homo sapiens $XPF 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 $ERCC-1 'recombinant technology' . . . . . $XPF 'recombinant technology' . . . . . 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 $ERCC-1 1.5 mM '[U-15N; U-13C]' $XPF 1.5 mM '[U-15N; U-13C]' phosphate 50 mM . NaCl 100 mM . D2O 8 % . H2O 92 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ERCC-1 1 mM [U-15N] $XPF 1 mM [U-15N] phosphate 50 mM . NaCl 100 mM . D2O 8 % . H2O 92 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Task processing stop_ _Details Delaglio save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.110 loop_ _Task 'data analysis' stop_ _Details 'Goddard and Kneller' save_ save_cyana _Saveframe_category software _Name cyana _Version 2.0 loop_ _Task 'structure solution' stop_ _Details Guntert save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement stop_ _Details Brunger save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_(h)cCH_NOESY_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '(h)cCH NOESY HSQC' _Sample_label . save_ save_(h)nCH_NOESY_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '(h)nCH NOESY HSQC' _Sample_label . save_ save_2D_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_NOESY_15N_filtered_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY 15N filtered' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '(h)cCH NOESY HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '(h)nCH NOESY HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY 15N filtered' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH temperature 295.5 . K 'ionic strength' 150 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'DNA excision repair protein ERCC-1' _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 . 2 ALA HA H 3.908 0.025 . 2 . 2 ALA HB H 1.216 0.005 . 3 . 2 ALA CA C 55.534 0.250 . 4 . 2 ALA CB C 19.027 0.250 . 5 . 3 ASP HA H 4.628 0.012 . 6 . 3 ASP HB2 H 2.706 0.015 . 7 . 3 ASP HB3 H 2.524 0.001 . 8 . 3 ASP CA C 54.209 0.280 . 9 . 3 ASP CB C 41.453 0.250 . 10 . 4 LEU H H 8.381 0.025 . 11 . 4 LEU HA H 4.256 0.004 . 12 . 4 LEU HB2 H 1.617 0.015 . 13 . 4 LEU HB3 H 1.553 0.015 . 14 . 4 LEU HG H 2.096 0.015 . 15 . 4 LEU HD1 H 0.893 0.025 . 16 . 4 LEU HD2 H 0.840 0.025 . 17 . 4 LEU CA C 55.575 0.250 . 18 . 4 LEU CB C 42.241 0.250 . 19 . 4 LEU CG C 26.505 0.250 . 20 . 4 LEU CD1 C 24.876 0.250 . 21 . 4 LEU CD2 C 23.550 0.250 . 22 . 4 LEU N N 123.419 0.250 . 23 . 5 LEU H H 8.263 0.025 . 24 . 5 LEU HA H 4.249 0.002 . 25 . 5 LEU HB2 H 1.673 0.015 . 26 . 5 LEU HB3 H 1.578 0.015 . 27 . 5 LEU HG H 1.602 0.015 . 28 . 5 LEU HD1 H 0.896 0.015 . 29 . 5 LEU HD2 H 0.865 0.001 . 30 . 5 LEU CA C 55.960 0.250 . 31 . 5 LEU CB C 41.864 0.250 . 32 . 5 LEU CG C 27.050 0.250 . 33 . 5 LEU CD1 C 24.844 0.250 . 34 . 5 LEU CD2 C 23.715 0.280 . 35 . 5 LEU N N 122.432 0.250 . 36 . 6 MET H H 8.204 0.025 . 37 . 6 MET HA H 4.369 0.006 . 38 . 6 MET HB2 H 2.014 0.004 . 39 . 6 MET HB3 H 2.014 0.004 . 40 . 6 MET HG2 H 2.604 0.027 . 41 . 6 MET HG3 H 2.513 0.031 . 42 . 6 MET HE H 2.051 0.005 . 43 . 6 MET CA C 56.252 0.258 . 44 . 6 MET CB C 32.699 0.250 . 45 . 6 MET CG C 32.241 0.250 . 46 . 6 MET CE C 17.066 0.250 . 47 . 6 MET N N 120.464 0.250 . 48 . 7 GLU H H 8.368 0.025 . 49 . 7 GLU HA H 4.191 0.006 . 50 . 7 GLU HB2 H 2.047 0.015 . 51 . 7 GLU HB3 H 1.933 0.026 . 52 . 7 GLU HG2 H 2.271 0.015 . 53 . 7 GLU HG3 H 2.201 0.003 . 54 . 7 GLU CA C 57.510 0.250 . 55 . 7 GLU CB C 30.103 0.250 . 56 . 7 GLU CG C 36.509 0.250 . 57 . 7 GLU N N 121.177 0.250 . 58 . 8 LYS H H 8.159 0.025 . 59 . 8 LYS HA H 4.237 0.015 . 60 . 8 LYS HB2 H 1.824 0.015 . 61 . 8 LYS HB3 H 1.824 0.015 . 62 . 8 LYS HG2 H 1.508 0.025 . 63 . 8 LYS HG3 H 1.398 0.015 . 64 . 8 LYS HD2 H 1.661 0.010 . 65 . 8 LYS HD3 H 1.661 0.010 . 66 . 8 LYS HE2 H 2.822 0.002 . 67 . 8 LYS HE3 H 2.822 0.002 . 68 . 8 LYS CA C 57.312 0.250 . 69 . 8 LYS CB C 32.688 0.250 . 70 . 8 LYS CG C 24.870 0.250 . 71 . 8 LYS CD C 29.226 0.250 . 72 . 8 LYS CE C 42.273 0.250 . 73 . 8 LYS N N 121.490 0.250 . 74 . 9 LEU H H 8.136 0.025 . 75 . 9 LEU HA H 4.226 0.005 . 76 . 9 LEU HB2 H 1.739 0.015 . 77 . 9 LEU HB3 H 1.571 0.011 . 78 . 9 LEU HG H 1.667 0.009 . 79 . 9 LEU HD1 H 0.901 0.013 . 80 . 9 LEU HD2 H 0.867 0.016 . 81 . 9 LEU CA C 56.762 0.250 . 82 . 9 LEU CB C 42.158 0.250 . 83 . 9 LEU CG C 27.167 0.250 . 84 . 9 LEU CD1 C 25.113 0.250 . 85 . 9 LEU CD2 C 24.175 0.332 . 86 . 9 LEU N N 121.456 0.250 . 87 . 10 GLU H H 8.278 0.025 . 88 . 10 GLU HA H 4.080 0.005 . 89 . 10 GLU HB2 H 2.060 0.015 . 90 . 10 GLU HB3 H 2.060 0.015 . 91 . 10 GLU HG2 H 2.291 0.032 . 92 . 10 GLU HG3 H 2.188 0.023 . 93 . 10 GLU CA C 58.316 0.250 . 94 . 10 GLU CB C 29.944 0.250 . 95 . 10 GLU CG C 36.439 0.250 . 96 . 10 GLU N N 120.670 0.250 . 97 . 11 GLN H H 8.258 0.025 . 98 . 11 GLN HA H 4.177 0.035 . 99 . 11 GLN HB2 H 2.072 0.001 . 100 . 11 GLN HB3 H 2.072 0.001 . 101 . 11 GLN HG2 H 2.405 0.011 . 102 . 11 GLN HG3 H 2.340 0.025 . 103 . 11 GLN HE21 H 7.528 0.025 . 104 . 11 GLN HE22 H 6.858 0.025 . 105 . 11 GLN CA C 57.584 0.250 . 106 . 11 GLN CB C 29.181 0.250 . 107 . 11 GLN CG C 34.105 0.250 . 108 . 11 GLN N N 119.502 0.250 . 109 . 11 GLN NE2 N 112.154 0.250 . 110 . 12 ASP H H 8.525 0.025 . 111 . 12 ASP HA H 4.526 0.012 . 112 . 12 ASP HB2 H 2.849 0.006 . 113 . 12 ASP HB3 H 2.722 0.009 . 114 . 12 ASP CA C 55.809 0.250 . 115 . 12 ASP CB C 41.089 0.250 . 116 . 12 ASP N N 121.251 0.250 . 117 . 13 PHE H H 8.175 0.025 . 118 . 13 PHE HA H 4.471 0.011 . 119 . 13 PHE HB2 H 3.474 0.012 . 120 . 13 PHE HB3 H 3.162 0.015 . 121 . 13 PHE HD1 H 7.130 0.025 . 122 . 13 PHE HD2 H 7.130 0.025 . 123 . 13 PHE HE1 H 7.128 0.011 . 124 . 13 PHE HE2 H 7.128 0.011 . 125 . 13 PHE HZ H 6.900 0.015 . 126 . 13 PHE CA C 61.483 0.250 . 127 . 13 PHE CB C 39.670 0.250 . 128 . 13 PHE CD1 C 131.787 0.250 . 129 . 13 PHE CD2 C 131.787 0.250 . 130 . 13 PHE CE1 C 131.545 0.250 . 131 . 13 PHE CE2 C 131.545 0.250 . 132 . 13 PHE CZ C 129.733 0.250 . 133 . 13 PHE N N 121.904 0.250 . 134 . 14 VAL H H 8.381 0.025 . 135 . 14 VAL HA H 3.163 0.005 . 136 . 14 VAL HB H 2.106 0.007 . 137 . 14 VAL HG1 H 1.081 0.006 . 138 . 14 VAL HG2 H 0.806 0.006 . 139 . 14 VAL CA C 66.980 0.250 . 140 . 14 VAL CB C 31.453 0.250 . 141 . 14 VAL CG1 C 23.581 0.250 . 142 . 14 VAL CG2 C 21.162 0.250 . 143 . 14 VAL N N 118.144 0.250 . 144 . 15 SER H H 8.442 0.025 . 145 . 15 SER HB2 H 4.127 0.006 . 146 . 15 SER HB3 H 4.011 0.009 . 147 . 15 SER CB C 62.286 0.260 . 148 . 15 SER N N 118.316 0.250 . 149 . 16 ARG HA H 4.116 0.003 . 150 . 16 ARG HB2 H 2.091 0.005 . 151 . 16 ARG HB3 H 2.091 0.005 . 152 . 16 ARG HG2 H 1.658 0.011 . 153 . 16 ARG HG3 H 1.658 0.011 . 154 . 16 ARG HD2 H 3.120 0.014 . 155 . 16 ARG HD3 H 3.069 0.006 . 156 . 16 ARG CA C 57.913 0.250 . 157 . 16 ARG CB C 29.989 0.286 . 158 . 16 ARG CG C 27.314 0.250 . 159 . 16 ARG CD C 42.722 0.250 . 160 . 17 VAL H H 8.569 0.025 . 161 . 17 VAL HA H 3.606 0.010 . 162 . 17 VAL HB H 1.798 0.005 . 163 . 17 VAL HG1 H 0.670 0.006 . 164 . 17 VAL HG2 H 0.412 0.002 . 165 . 17 VAL CA C 67.530 0.250 . 166 . 17 VAL CB C 31.372 0.250 . 167 . 17 VAL CG1 C 21.759 0.250 . 168 . 17 VAL CG2 C 23.248 0.250 . 169 . 17 VAL N N 120.967 0.250 . 170 . 18 THR H H 8.212 0.025 . 171 . 18 THR HA H 3.790 0.006 . 172 . 18 THR HB H 4.377 0.010 . 173 . 18 THR HG2 H 1.199 0.007 . 174 . 18 THR CA C 67.379 0.250 . 175 . 18 THR CB C 68.427 0.250 . 176 . 18 THR CG2 C 21.708 0.250 . 177 . 18 THR N N 117.395 0.250 . 178 . 19 GLU H H 8.192 0.025 . 179 . 19 GLU HA H 3.773 0.011 . 180 . 19 GLU HB2 H 2.174 0.007 . 181 . 19 GLU HB3 H 1.947 0.005 . 182 . 19 GLU HG2 H 2.343 0.001 . 183 . 19 GLU HG3 H 2.183 0.018 . 184 . 19 GLU CA C 59.789 0.250 . 185 . 19 GLU CB C 29.544 0.250 . 186 . 19 GLU CG C 36.662 0.250 . 187 . 19 GLU N N 122.544 0.250 . 188 . 20 CYS H H 7.273 0.025 . 189 . 20 CYS HA H 3.579 0.011 . 190 . 20 CYS HB2 H 2.509 0.007 . 191 . 20 CYS HB3 H 1.346 0.014 . 192 . 20 CYS CA C 63.423 0.250 . 193 . 20 CYS CB C 26.063 0.250 . 194 . 20 CYS N N 114.455 0.250 . 195 . 21 LEU H H 8.300 0.025 . 196 . 21 LEU HA H 3.920 0.004 . 197 . 21 LEU HB2 H 2.001 0.010 . 198 . 21 LEU HB3 H 1.251 0.015 . 199 . 21 LEU HG H 1.807 0.013 . 200 . 21 LEU HD1 H 0.800 0.006 . 201 . 21 LEU HD2 H 0.841 0.024 . 202 . 21 LEU CA C 58.846 0.250 . 203 . 21 LEU CB C 41.517 0.250 . 204 . 21 LEU CG C 27.163 0.250 . 205 . 21 LEU CD1 C 26.484 0.250 . 206 . 21 LEU CD2 C 23.277 0.250 . 207 . 21 LEU N N 120.299 0.250 . 208 . 22 THR H H 8.005 0.025 . 209 . 22 THR HA H 4.318 0.006 . 210 . 22 THR HB H 4.539 0.004 . 211 . 22 THR HG2 H 1.123 0.004 . 212 . 22 THR CA C 63.034 0.250 . 213 . 22 THR CB C 69.294 0.250 . 214 . 22 THR CG2 C 20.903 0.250 . 215 . 22 THR N N 102.695 0.250 . 216 . 23 THR H H 7.389 0.025 . 217 . 23 THR HA H 4.157 0.010 . 218 . 23 THR HB H 4.245 0.012 . 219 . 23 THR HG2 H 1.361 0.002 . 220 . 23 THR CA C 64.550 0.250 . 221 . 23 THR CB C 70.308 0.250 . 222 . 23 THR CG2 C 21.388 0.250 . 223 . 23 THR N N 112.151 0.250 . 224 . 24 VAL H H 7.526 0.025 . 225 . 24 VAL HA H 3.856 0.010 . 226 . 24 VAL HB H 2.329 0.017 . 227 . 24 VAL HG1 H 1.123 0.002 . 228 . 24 VAL HG2 H 0.820 0.006 . 229 . 24 VAL CA C 62.599 0.250 . 230 . 24 VAL CB C 30.440 0.250 . 231 . 24 VAL CG1 C 22.136 0.250 . 232 . 24 VAL CG2 C 22.023 0.250 . 233 . 24 VAL N N 124.339 0.250 . 234 . 25 LYS H H 8.386 0.025 . 235 . 25 LYS HA H 3.958 0.004 . 236 . 25 LYS HB2 H 1.830 0.015 . 237 . 25 LYS HB3 H 1.661 0.004 . 238 . 25 LYS HG2 H 1.490 0.021 . 239 . 25 LYS HG3 H 1.414 0.012 . 240 . 25 LYS HE2 H 2.950 0.021 . 241 . 25 LYS HE3 H 2.950 0.021 . 242 . 25 LYS CA C 58.712 0.250 . 243 . 25 LYS CB C 32.332 0.250 . 244 . 25 LYS CG C 24.704 0.250 . 245 . 25 LYS CD C 29.215 0.250 . 246 . 25 LYS CE C 42.178 0.250 . 247 . 25 LYS N N 128.406 0.250 . 248 . 26 SER H H 8.670 0.025 . 249 . 26 SER HA H 4.017 0.006 . 250 . 26 SER HB2 H 3.885 0.005 . 251 . 26 SER HB3 H 3.885 0.005 . 252 . 26 SER CA C 61.800 0.250 . 253 . 26 SER CB C 63.734 0.264 . 254 . 26 SER N N 119.112 0.250 . 255 . 27 VAL H H 8.209 0.025 . 256 . 27 VAL HA H 4.176 0.009 . 257 . 27 VAL HB H 2.451 0.007 . 258 . 27 VAL HG1 H 0.722 0.009 . 259 . 27 VAL HG2 H 0.706 0.010 . 260 . 27 VAL CA C 63.569 0.250 . 261 . 27 VAL CB C 30.566 0.250 . 262 . 27 VAL CG1 C 21.742 0.250 . 263 . 27 VAL CG2 C 22.355 0.250 . 264 . 27 VAL N N 126.166 0.250 . 265 . 28 ASN H H 9.046 0.025 . 266 . 28 ASN HA H 5.095 0.008 . 267 . 28 ASN HB2 H 3.330 0.032 . 268 . 28 ASN HB3 H 2.689 0.005 . 269 . 28 ASN HD21 H 7.577 0.025 . 270 . 28 ASN HD22 H 6.889 0.025 . 271 . 28 ASN CA C 51.279 0.250 . 272 . 28 ASN CB C 40.965 0.250 . 273 . 28 ASN N N 126.521 0.250 . 274 . 28 ASN ND2 N 112.925 0.250 . 275 . 29 LYS H H 8.541 0.025 . 276 . 29 LYS HA H 3.792 0.009 . 277 . 29 LYS HB2 H 1.878 0.010 . 278 . 29 LYS HB3 H 1.831 0.015 . 279 . 29 LYS HG2 H 1.529 0.008 . 280 . 29 LYS HG3 H 1.285 0.005 . 281 . 29 LYS HD2 H 1.651 0.003 . 282 . 29 LYS HD3 H 1.651 0.003 . 283 . 29 LYS HE2 H 2.923 0.001 . 284 . 29 LYS HE3 H 2.923 0.001 . 285 . 29 LYS CA C 60.580 0.250 . 286 . 29 LYS CB C 32.157 0.250 . 287 . 29 LYS CG C 25.426 0.250 . 288 . 29 LYS CD C 29.444 0.250 . 289 . 29 LYS CE C 42.192 0.250 . 290 . 30 THR H H 8.033 0.025 . 291 . 30 THR HA H 3.949 0.005 . 292 . 30 THR HB H 4.226 0.007 . 293 . 30 THR HG2 H 1.191 0.006 . 294 . 30 THR CA C 66.586 0.250 . 295 . 30 THR CB C 68.086 0.250 . 296 . 30 THR CG2 C 21.900 0.250 . 297 . 30 THR N N 119.348 0.250 . 298 . 31 ASP H H 8.607 0.025 . 299 . 31 ASP HA H 4.278 0.006 . 300 . 31 ASP HB2 H 3.009 0.017 . 301 . 31 ASP HB3 H 2.298 0.009 . 302 . 31 ASP CA C 57.041 0.250 . 303 . 31 ASP CB C 41.441 0.250 . 304 . 31 ASP N N 124.007 0.250 . 305 . 32 SER H H 8.072 0.025 . 306 . 32 SER HA H 3.922 0.001 . 307 . 32 SER HB2 H 3.714 0.003 . 308 . 32 SER HB3 H 3.714 0.003 . 309 . 32 SER CA C 62.785 0.250 . 310 . 32 SER CB C 63.109 0.250 . 311 . 32 SER N N 113.425 0.250 . 312 . 33 GLN H H 7.594 0.025 . 313 . 33 GLN HA H 3.820 0.024 . 314 . 33 GLN HB2 H 2.194 0.001 . 315 . 33 GLN HB3 H 2.153 0.020 . 316 . 33 GLN HG2 H 2.391 0.012 . 317 . 33 GLN HG3 H 2.276 0.014 . 318 . 33 GLN HE21 H 7.219 0.025 . 319 . 33 GLN HE22 H 6.579 0.025 . 320 . 33 GLN CA C 59.312 0.250 . 321 . 33 GLN CB C 28.014 0.250 . 322 . 33 GLN CG C 34.018 0.250 . 323 . 33 GLN N N 120.047 0.250 . 324 . 33 GLN NE2 N 109.946 0.250 . 325 . 34 THR H H 8.452 0.025 . 326 . 34 THR HA H 3.889 0.011 . 327 . 34 THR HB H 4.324 0.003 . 328 . 34 THR HG2 H 1.269 0.002 . 329 . 34 THR CA C 66.279 0.250 . 330 . 34 THR CB C 68.305 0.250 . 331 . 34 THR CG2 C 22.342 0.250 . 332 . 34 THR N N 118.422 0.250 . 333 . 35 LEU H H 8.761 0.025 . 334 . 35 LEU HA H 4.173 0.006 . 335 . 35 LEU HB2 H 2.103 0.015 . 336 . 35 LEU HB3 H 1.315 0.013 . 337 . 35 LEU HG H 1.917 0.002 . 338 . 35 LEU HD1 H 0.788 0.010 . 339 . 35 LEU HD2 H 1.052 0.011 . 340 . 35 LEU CA C 58.909 0.250 . 341 . 35 LEU CB C 42.144 0.250 . 342 . 35 LEU CG C 27.358 0.250 . 343 . 35 LEU CD1 C 26.625 0.250 . 344 . 35 LEU CD2 C 24.531 0.250 . 345 . 35 LEU N N 125.336 0.250 . 346 . 36 LEU H H 8.133 0.025 . 347 . 36 LEU HA H 3.988 0.007 . 348 . 36 LEU HB2 H 1.502 0.003 . 349 . 36 LEU HB3 H 1.327 0.004 . 350 . 36 LEU HG H 1.448 0.007 . 351 . 36 LEU HD1 H 0.526 0.013 . 352 . 36 LEU HD2 H 0.631 0.013 . 353 . 36 LEU CA C 57.760 0.250 . 354 . 36 LEU CB C 41.762 0.250 . 355 . 36 LEU CG C 27.066 0.250 . 356 . 36 LEU CD1 C 23.777 0.250 . 357 . 36 LEU CD2 C 24.073 0.256 . 358 . 36 LEU N N 119.609 0.250 . 359 . 37 THR H H 8.119 0.025 . 360 . 37 THR HA H 3.967 0.005 . 361 . 37 THR HB H 4.232 0.002 . 362 . 37 THR HG2 H 1.156 0.017 . 363 . 37 THR CA C 65.407 0.250 . 364 . 37 THR CB C 69.128 0.250 . 365 . 37 THR CG2 C 21.768 0.250 . 366 . 37 THR N N 111.835 0.250 . 367 . 38 THR H H 7.829 0.025 . 368 . 38 THR HA H 3.822 0.011 . 369 . 38 THR HB H 3.856 0.011 . 370 . 38 THR HG2 H 0.440 0.003 . 371 . 38 THR CA C 66.494 0.250 . 372 . 38 THR CB C 69.313 0.250 . 373 . 38 THR CG2 C 20.434 0.250 . 374 . 38 THR N N 117.126 0.250 . 375 . 39 PHE H H 8.154 0.025 . 376 . 39 PHE HA H 4.506 0.006 . 377 . 39 PHE HB2 H 3.063 0.014 . 378 . 39 PHE HB3 H 2.764 0.015 . 379 . 39 PHE HD1 H 7.388 0.019 . 380 . 39 PHE HD2 H 7.388 0.019 . 381 . 39 PHE HE1 H 7.267 0.016 . 382 . 39 PHE HE2 H 7.267 0.016 . 383 . 39 PHE HZ H 6.925 0.015 . 384 . 39 PHE CA C 59.938 0.250 . 385 . 39 PHE CB C 40.503 0.250 . 386 . 39 PHE CD1 C 131.814 0.326 . 387 . 39 PHE CD2 C 131.814 0.326 . 388 . 39 PHE CE1 C 131.555 0.250 . 389 . 39 PHE CE2 C 131.555 0.250 . 390 . 39 PHE CZ C 129.332 0.332 . 391 . 39 PHE N N 117.008 0.250 . 392 . 40 GLY H H 8.284 0.025 . 393 . 40 GLY HA2 H 4.319 0.007 . 394 . 40 GLY HA3 H 4.022 0.008 . 395 . 40 GLY CA C 47.659 0.250 . 396 . 40 GLY N N 108.960 0.250 . 397 . 41 SER H H 7.604 0.025 . 398 . 41 SER HA H 4.468 0.016 . 399 . 41 SER HB2 H 3.812 0.015 . 400 . 41 SER HB3 H 3.812 0.015 . 401 . 41 SER CA C 55.762 0.250 . 402 . 41 SER CB C 66.903 0.250 . 403 . 41 SER N N 111.236 0.250 . 404 . 42 LEU H H 10.500 0.025 . 405 . 42 LEU HA H 4.027 0.016 . 406 . 42 LEU HB2 H 1.599 0.010 . 407 . 42 LEU HB3 H 1.522 0.003 . 408 . 42 LEU HG H 1.577 0.013 . 409 . 42 LEU HD1 H 0.737 0.006 . 410 . 42 LEU HD2 H 0.797 0.002 . 411 . 42 LEU CA C 57.690 0.250 . 412 . 42 LEU CB C 40.924 0.250 . 413 . 42 LEU CG C 27.568 0.250 . 414 . 42 LEU CD1 C 25.279 0.250 . 415 . 42 LEU CD2 C 25.452 0.250 . 416 . 42 LEU N N 124.019 0.250 . 417 . 43 GLU H H 7.842 0.025 . 418 . 43 GLU HA H 3.393 0.010 . 419 . 43 GLU HB2 H 1.981 0.015 . 420 . 43 GLU HB3 H 1.747 0.015 . 421 . 43 GLU HG2 H 2.199 0.001 . 422 . 43 GLU HG3 H 2.008 0.004 . 423 . 43 GLU CA C 60.149 0.250 . 424 . 43 GLU CB C 29.960 0.250 . 425 . 43 GLU CG C 35.620 0.250 . 426 . 43 GLU N N 118.065 0.250 . 427 . 44 GLN H H 7.788 0.025 . 428 . 44 GLN HA H 4.066 0.013 . 429 . 44 GLN HB2 H 2.373 0.007 . 430 . 44 GLN HB3 H 2.264 0.008 . 431 . 44 GLN HG2 H 2.570 0.010 . 432 . 44 GLN HG3 H 2.431 0.006 . 433 . 44 GLN HE21 H 7.842 0.025 . 434 . 44 GLN HE22 H 6.917 0.025 . 435 . 44 GLN CA C 58.211 0.250 . 436 . 44 GLN CB C 29.274 0.250 . 437 . 44 GLN CG C 34.875 0.250 . 438 . 44 GLN N N 117.336 0.250 . 439 . 44 GLN NE2 N 113.983 0.250 . 440 . 45 LEU H H 7.773 0.025 . 441 . 45 LEU HA H 3.229 0.009 . 442 . 45 LEU HB2 H 1.643 0.012 . 443 . 45 LEU HB3 H 1.480 0.008 . 444 . 45 LEU HG H 1.369 0.015 . 445 . 45 LEU CA C 58.221 0.250 . 446 . 45 LEU CB C 42.498 0.250 . 447 . 45 LEU CG C 27.177 0.262 . 448 . 45 LEU CD1 C 26.544 0.250 . 449 . 45 LEU CD2 C 26.544 0.250 . 450 . 45 LEU N N 122.661 0.250 . 451 . 45 LEU HD1 H 0.630 0.007 . 452 . 45 LEU HD2 H 0.630 0.007 . 453 . 46 ILE H H 8.270 0.025 . 454 . 46 ILE HA H 3.248 0.007 . 455 . 46 ILE HB H 1.664 0.010 . 456 . 46 ILE HG12 H 1.651 0.015 . 457 . 46 ILE HG13 H 0.548 0.010 . 458 . 46 ILE HG2 H 0.538 0.006 . 459 . 46 ILE HD1 H 0.671 0.003 . 460 . 46 ILE CA C 64.667 0.250 . 461 . 46 ILE CB C 38.154 0.250 . 462 . 46 ILE CG1 C 31.279 0.250 . 463 . 46 ILE CG2 C 14.536 0.250 . 464 . 46 ILE CD1 C 18.264 0.250 . 465 . 46 ILE N N 117.626 0.250 . 466 . 47 ALA H H 7.014 0.025 . 467 . 47 ALA HA H 4.183 0.004 . 468 . 47 ALA HB H 1.423 0.005 . 469 . 47 ALA CA C 52.363 0.250 . 470 . 47 ALA CB C 19.112 0.250 . 471 . 47 ALA N N 117.927 0.250 . 472 . 48 ALA H H 7.028 0.025 . 473 . 48 ALA HA H 4.293 0.014 . 474 . 48 ALA HB H 1.268 0.002 . 475 . 48 ALA CA C 52.420 0.250 . 476 . 48 ALA CB C 19.854 0.250 . 477 . 48 ALA N N 122.138 0.250 . 478 . 49 SER H H 9.024 0.025 . 479 . 49 SER HA H 4.500 0.010 . 480 . 49 SER HB2 H 4.264 0.015 . 481 . 49 SER HB3 H 4.030 0.009 . 482 . 49 SER CA C 56.915 0.254 . 483 . 49 SER CB C 65.448 0.250 . 484 . 49 SER N N 117.806 0.250 . 485 . 50 ARG H H 8.370 0.025 . 486 . 50 ARG HA H 3.433 0.010 . 487 . 50 ARG HB2 H 1.244 0.003 . 488 . 50 ARG HB3 H 0.796 0.008 . 489 . 50 ARG HG2 H 0.944 0.004 . 490 . 50 ARG HG3 H 0.754 0.004 . 491 . 50 ARG HD2 H 2.811 0.010 . 492 . 50 ARG HD3 H 2.769 0.006 . 493 . 50 ARG CA C 60.272 0.250 . 494 . 50 ARG CB C 29.567 0.250 . 495 . 50 ARG CG C 27.029 0.250 . 496 . 50 ARG CD C 43.261 0.250 . 497 . 50 ARG N N 120.957 0.250 . 498 . 51 GLU H H 8.283 0.025 . 499 . 51 GLU HA H 3.794 0.010 . 500 . 51 GLU HB2 H 1.896 0.004 . 501 . 51 GLU HB3 H 1.814 0.009 . 502 . 51 GLU HG2 H 2.324 0.010 . 503 . 51 GLU HG3 H 2.094 0.008 . 504 . 51 GLU CA C 60.126 0.250 . 505 . 51 GLU CB C 28.885 0.250 . 506 . 51 GLU CG C 37.217 0.250 . 507 . 51 GLU N N 117.613 0.250 . 508 . 52 ASP H H 7.883 0.025 . 509 . 52 ASP HA H 4.373 0.006 . 510 . 52 ASP HB2 H 3.074 0.025 . 511 . 52 ASP HB3 H 2.686 0.011 . 512 . 52 ASP CA C 57.256 0.250 . 513 . 52 ASP CB C 40.851 0.250 . 514 . 52 ASP N N 119.918 0.250 . 515 . 53 LEU H H 7.980 0.025 . 516 . 53 LEU HA H 3.944 0.015 . 517 . 53 LEU HB2 H 1.324 0.010 . 518 . 53 LEU HB3 H 1.132 0.008 . 519 . 53 LEU HG H 1.359 0.025 . 520 . 53 LEU HD1 H 1.091 0.015 . 521 . 53 LEU HD2 H 0.887 0.015 . 522 . 53 LEU CA C 58.316 0.250 . 523 . 53 LEU CB C 42.715 0.250 . 524 . 53 LEU CG C 27.023 0.250 . 525 . 53 LEU CD1 C 25.793 0.250 . 526 . 53 LEU CD2 C 24.484 0.250 . 527 . 53 LEU N N 119.354 0.250 . 528 . 54 ALA H H 7.732 0.025 . 529 . 54 ALA HA H 3.758 0.004 . 530 . 54 ALA HB H 1.266 0.005 . 531 . 54 ALA CA C 54.087 0.250 . 532 . 54 ALA CB C 18.092 0.250 . 533 . 54 ALA N N 117.847 0.250 . 534 . 55 LEU H H 7.311 0.025 . 535 . 55 LEU HA H 4.177 0.003 . 536 . 55 LEU HB2 H 1.809 0.014 . 537 . 55 LEU HB3 H 1.602 0.003 . 538 . 55 LEU HG H 1.827 0.006 . 539 . 55 LEU HD1 H 0.881 0.006 . 540 . 55 LEU HD2 H 0.823 0.016 . 541 . 55 LEU CA C 54.971 0.250 . 542 . 55 LEU CB C 42.480 0.250 . 543 . 55 LEU CG C 26.706 0.250 . 544 . 55 LEU CD1 C 25.163 0.250 . 545 . 55 LEU CD2 C 22.823 0.250 . 546 . 55 LEU N N 116.927 0.250 . 547 . 56 CYS H H 7.605 0.025 . 548 . 56 CYS HA H 4.476 0.009 . 549 . 56 CYS HB2 H 2.943 0.005 . 550 . 56 CYS HB3 H 2.943 0.005 . 551 . 56 CYS CA C 58.380 0.250 . 552 . 56 CYS CB C 27.083 0.250 . 553 . 56 CYS N N 122.548 0.250 . 554 . 57 PRO HA H 4.201 0.002 . 555 . 57 PRO HB2 H 2.224 0.005 . 556 . 57 PRO HB3 H 1.842 0.025 . 557 . 57 PRO HG2 H 1.957 0.001 . 558 . 57 PRO HG3 H 1.957 0.001 . 559 . 57 PRO HD2 H 3.994 0.005 . 560 . 57 PRO HD3 H 3.620 0.005 . 561 . 57 PRO CA C 64.602 0.250 . 562 . 57 PRO CB C 31.800 0.250 . 563 . 57 PRO CG C 27.580 0.250 . 564 . 57 PRO CD C 51.320 0.250 . 565 . 58 GLY H H 8.605 0.025 . 566 . 58 GLY HA2 H 4.160 0.012 . 567 . 58 GLY HA3 H 3.654 0.005 . 568 . 58 GLY CA C 45.683 0.250 . 569 . 58 GLY N N 111.025 0.250 . 570 . 59 LEU H H 7.681 0.025 . 571 . 59 LEU HA H 4.339 0.013 . 572 . 59 LEU HB2 H 1.855 0.005 . 573 . 59 LEU HB3 H 1.764 0.012 . 574 . 59 LEU HG H 1.778 0.007 . 575 . 59 LEU HD1 H 0.802 0.006 . 576 . 59 LEU HD2 H 0.538 0.017 . 577 . 59 LEU CA C 56.116 0.250 . 578 . 59 LEU CB C 41.727 0.250 . 579 . 59 LEU CG C 27.815 0.250 . 580 . 59 LEU CD1 C 24.445 0.250 . 581 . 59 LEU CD2 C 23.607 0.250 . 582 . 59 LEU N N 123.800 0.250 . 583 . 60 GLY H H 8.108 0.025 . 584 . 60 GLY HA2 H 4.329 0.017 . 585 . 60 GLY HA3 H 4.022 0.010 . 586 . 60 GLY CA C 44.693 0.250 . 587 . 60 GLY N N 106.642 0.250 . 588 . 61 PRO HA H 4.142 0.006 . 589 . 61 PRO HB2 H 2.280 0.015 . 590 . 61 PRO HB3 H 1.939 0.015 . 591 . 61 PRO HG2 H 2.069 0.022 . 592 . 61 PRO HG3 H 2.069 0.022 . 593 . 61 PRO HD2 H 3.790 0.007 . 594 . 61 PRO HD3 H 3.648 0.005 . 595 . 61 PRO CA C 65.404 0.250 . 596 . 61 PRO CB C 31.989 0.250 . 597 . 61 PRO CG C 27.625 0.250 . 598 . 61 PRO CD C 49.817 0.250 . 599 . 62 GLN HA H 4.152 0.017 . 600 . 62 GLN HB2 H 2.098 0.015 . 601 . 62 GLN HB3 H 2.038 0.014 . 602 . 62 GLN HG2 H 2.402 0.022 . 603 . 62 GLN HG3 H 2.347 0.010 . 604 . 62 GLN HE21 H 7.338 0.025 . 605 . 62 GLN HE22 H 6.572 0.025 . 606 . 62 GLN CA C 59.459 0.250 . 607 . 62 GLN CB C 28.168 0.250 . 608 . 62 GLN CG C 34.307 0.250 . 609 . 62 GLN NE2 N 110.868 0.250 . 610 . 63 LYS H H 8.502 0.025 . 611 . 63 LYS HA H 3.730 0.010 . 612 . 63 LYS HB2 H 1.473 0.008 . 613 . 63 LYS HB3 H 1.473 0.008 . 614 . 63 LYS HG2 H 1.324 0.002 . 615 . 63 LYS HG3 H 1.324 0.002 . 616 . 63 LYS HD2 H 1.653 0.025 . 617 . 63 LYS HD3 H 1.653 0.025 . 618 . 63 LYS HE2 H 2.941 0.015 . 619 . 63 LYS HE3 H 2.941 0.015 . 620 . 63 LYS CA C 60.304 0.250 . 621 . 63 LYS CB C 33.410 0.250 . 622 . 63 LYS CG C 26.722 0.250 . 623 . 63 LYS CD C 30.142 0.250 . 624 . 63 LYS CE C 42.188 0.250 . 625 . 63 LYS N N 120.376 0.250 . 626 . 64 ALA H H 7.658 0.025 . 627 . 64 ALA HA H 3.769 0.016 . 628 . 64 ALA HB H 1.362 0.013 . 629 . 64 ALA CA C 55.569 0.250 . 630 . 64 ALA CB C 19.151 0.250 . 631 . 64 ALA N N 117.487 0.250 . 632 . 65 ARG H H 7.572 0.025 . 633 . 65 ARG HA H 3.791 0.003 . 634 . 65 ARG HB2 H 1.972 0.001 . 635 . 65 ARG HB3 H 1.893 0.005 . 636 . 65 ARG HG2 H 1.617 0.025 . 637 . 65 ARG HG3 H 1.617 0.025 . 638 . 65 ARG HD2 H 3.139 0.011 . 639 . 65 ARG HD3 H 3.139 0.011 . 640 . 65 ARG CA C 59.675 0.250 . 641 . 65 ARG CB C 29.656 0.250 . 642 . 65 ARG CG C 27.218 0.250 . 643 . 65 ARG CD C 43.328 0.250 . 644 . 65 ARG N N 116.835 0.250 . 645 . 66 ARG H H 7.609 0.025 . 646 . 66 ARG HA H 4.101 0.005 . 647 . 66 ARG HB2 H 1.775 0.016 . 648 . 66 ARG HB3 H 1.775 0.016 . 649 . 66 ARG HG2 H 1.838 0.004 . 650 . 66 ARG HG3 H 1.712 0.006 . 651 . 66 ARG HD2 H 3.269 0.008 . 652 . 66 ARG HD3 H 3.031 0.006 . 653 . 66 ARG CA C 59.257 0.250 . 654 . 66 ARG CB C 30.428 0.250 . 655 . 66 ARG CG C 28.062 0.250 . 656 . 66 ARG CD C 44.009 0.250 . 657 . 66 ARG N N 117.043 0.250 . 658 . 67 LEU H H 8.256 0.025 . 659 . 67 LEU HA H 4.011 0.017 . 660 . 67 LEU HB2 H 1.730 0.014 . 661 . 67 LEU HB3 H 1.450 0.021 . 662 . 67 LEU HG H 1.454 0.025 . 663 . 67 LEU HD1 H 0.861 0.019 . 664 . 67 LEU HD2 H 0.867 0.022 . 665 . 67 LEU CA C 57.833 0.250 . 666 . 67 LEU CB C 42.195 0.250 . 667 . 67 LEU CG C 27.955 0.250 . 668 . 67 LEU CD1 C 27.248 0.250 . 669 . 67 LEU CD2 C 24.335 0.250 . 670 . 67 LEU N N 119.185 0.250 . 671 . 68 PHE H H 8.558 0.025 . 672 . 68 PHE HA H 3.743 0.013 . 673 . 68 PHE HB2 H 3.100 0.007 . 674 . 68 PHE HB3 H 3.011 0.031 . 675 . 68 PHE HD1 H 7.093 0.030 . 676 . 68 PHE HD2 H 7.093 0.030 . 677 . 68 PHE HE1 H 6.660 0.015 . 678 . 68 PHE HE2 H 6.660 0.015 . 679 . 68 PHE HZ H 7.092 0.025 . 680 . 68 PHE CA C 62.961 0.250 . 681 . 68 PHE CB C 39.652 0.250 . 682 . 68 PHE CD1 C 131.748 0.368 . 683 . 68 PHE CD2 C 131.748 0.368 . 684 . 68 PHE CE1 C 129.513 0.250 . 685 . 68 PHE CE2 C 129.513 0.250 . 686 . 68 PHE N N 118.850 0.250 . 687 . 69 ASP H H 8.641 0.025 . 688 . 69 ASP HA H 4.508 0.007 . 689 . 69 ASP HB2 H 2.849 0.019 . 690 . 69 ASP HB3 H 2.641 0.008 . 691 . 69 ASP CA C 57.750 0.250 . 692 . 69 ASP CB C 39.500 0.250 . 693 . 69 ASP N N 119.065 0.250 . 694 . 70 VAL H H 7.755 0.025 . 695 . 70 VAL HA H 3.526 0.007 . 696 . 70 VAL HB H 1.967 0.002 . 697 . 70 VAL HG1 H 0.608 0.004 . 698 . 70 VAL HG2 H 0.978 0.005 . 699 . 70 VAL CA C 67.057 0.250 . 700 . 70 VAL CB C 31.041 0.250 . 701 . 70 VAL CG1 C 21.222 0.250 . 702 . 70 VAL CG2 C 24.445 0.250 . 703 . 70 VAL N N 121.099 0.250 . 704 . 71 LEU H H 7.068 0.025 . 705 . 71 LEU HA H 3.480 0.006 . 706 . 71 LEU HB2 H 0.558 0.016 . 707 . 71 LEU HB3 H 1.337 0.015 . 708 . 71 LEU HG H 1.616 0.013 . 709 . 71 LEU HD1 H 0.389 0.006 . 710 . 71 LEU HD2 H -0.080 0.004 . 711 . 71 LEU CA C 55.517 0.250 . 712 . 71 LEU CB C 41.820 0.250 . 713 . 71 LEU CG C 25.490 0.252 . 714 . 71 LEU CD1 C 25.414 0.250 . 715 . 71 LEU CD2 C 21.535 0.250 . 716 . 71 LEU N N 114.020 0.250 . 717 . 72 HIS H H 7.216 0.025 . 718 . 72 HIS HA H 4.332 0.008 . 719 . 72 HIS HB2 H 2.982 0.006 . 720 . 72 HIS HB3 H 2.921 0.004 . 721 . 72 HIS HD2 H 6.644 0.017 . 722 . 72 HIS HE1 H 8.700 0.016 . 723 . 72 HIS CA C 56.092 0.250 . 724 . 72 HIS CB C 30.507 0.250 . 725 . 72 HIS CD2 C 120.093 0.296 . 726 . 72 HIS CE1 C 136.604 0.250 . 727 . 72 HIS N N 110.224 0.250 . 728 . 73 GLU H H 8.715 0.025 . 729 . 73 GLU HA H 4.376 0.004 . 730 . 73 GLU HB2 H 2.075 0.015 . 731 . 73 GLU HB3 H 1.817 0.008 . 732 . 73 GLU HG2 H 2.334 0.004 . 733 . 73 GLU HG3 H 2.334 0.004 . 734 . 73 GLU CA C 55.464 0.250 . 735 . 73 GLU CB C 29.464 0.250 . 736 . 73 GLU CG C 37.052 0.250 . 737 . 73 GLU N N 126.484 0.250 . 738 . 74 PRO HA H 4.620 0.011 . 739 . 74 PRO HB2 H 2.200 0.015 . 740 . 74 PRO HB3 H 2.200 0.015 . 741 . 74 PRO HG2 H 2.066 0.019 . 742 . 74 PRO HG3 H 1.921 0.008 . 743 . 74 PRO HD2 H 3.766 0.001 . 744 . 74 PRO HD3 H 3.590 0.020 . 745 . 74 PRO CA C 61.853 0.250 . 746 . 74 PRO CB C 31.928 0.250 . 747 . 74 PRO CG C 28.106 0.250 . 748 . 74 PRO CD C 50.334 0.250 . 749 . 75 PHE H H 7.841 0.025 . 750 . 75 PHE HA H 4.464 0.009 . 751 . 75 PHE HB2 H 3.377 0.004 . 752 . 75 PHE HB3 H 3.040 0.015 . 753 . 75 PHE HD1 H 7.397 0.006 . 754 . 75 PHE HD2 H 7.397 0.006 . 755 . 75 PHE HE1 H 6.893 0.008 . 756 . 75 PHE HE2 H 6.893 0.008 . 757 . 75 PHE HZ H 6.715 0.008 . 758 . 75 PHE CA C 61.351 0.250 . 759 . 75 PHE CB C 40.250 0.250 . 760 . 75 PHE CD1 C 132.522 0.250 . 761 . 75 PHE CD2 C 132.522 0.250 . 762 . 75 PHE CE1 C 131.144 0.250 . 763 . 75 PHE CE2 C 131.144 0.250 . 764 . 75 PHE CZ C 129.507 0.250 . 765 . 75 PHE N N 117.345 0.250 . 766 . 76 LEU H H 8.120 0.025 . 767 . 76 LEU HA H 4.649 0.007 . 768 . 76 LEU HB2 H 1.428 0.015 . 769 . 76 LEU HB3 H 1.657 0.018 . 770 . 76 LEU HG H 1.668 0.005 . 771 . 76 LEU HD1 H 0.798 0.007 . 772 . 76 LEU HD2 H 0.616 0.008 . 773 . 76 LEU CA C 54.117 0.250 . 774 . 76 LEU CB C 42.421 0.250 . 775 . 76 LEU CG C 27.383 0.250 . 776 . 76 LEU CD1 C 25.598 0.250 . 777 . 76 LEU CD2 C 23.817 0.250 . 778 . 76 LEU N N 116.650 0.250 . 779 . 77 LYS H H 8.024 0.025 . 780 . 77 LYS HA H 4.087 0.009 . 781 . 77 LYS HB2 H 1.595 0.003 . 782 . 77 LYS HB3 H 1.393 0.007 . 783 . 77 LYS HG2 H 1.181 0.007 . 784 . 77 LYS HG3 H 1.181 0.007 . 785 . 77 LYS HD2 H 1.551 0.007 . 786 . 77 LYS HD3 H 1.551 0.007 . 787 . 77 LYS HE2 H 2.911 0.031 . 788 . 77 LYS HE3 H 2.911 0.031 . 789 . 77 LYS CA C 57.220 0.250 . 790 . 77 LYS CB C 33.276 0.250 . 791 . 77 LYS CG C 25.425 0.250 . 792 . 77 LYS CD C 29.545 0.250 . 793 . 77 LYS CE C 42.094 0.250 . 794 . 77 LYS N N 121.763 0.250 . 795 . 78 VAL H H 8.156 0.025 . 796 . 78 VAL HA H 4.382 0.011 . 797 . 78 VAL HB H 2.011 0.001 . 798 . 78 VAL HG1 H 0.879 0.003 . 799 . 78 VAL HG2 H 0.903 0.006 . 800 . 78 VAL CA C 59.462 0.250 . 801 . 78 VAL CB C 32.749 0.250 . 802 . 78 VAL CG1 C 20.389 0.250 . 803 . 78 VAL CG2 C 21.119 0.250 . 804 . 78 VAL N N 121.916 0.250 . 805 . 79 PRO HA H 4.346 0.006 . 806 . 79 PRO HB2 H 2.258 0.013 . 807 . 79 PRO HB3 H 1.880 0.008 . 808 . 79 PRO HG2 H 1.999 0.003 . 809 . 79 PRO HG3 H 1.925 0.013 . 810 . 79 PRO HD2 H 3.822 0.002 . 811 . 79 PRO HD3 H 3.627 0.005 . 812 . 79 PRO CA C 63.463 0.250 . 813 . 79 PRO CB C 32.107 0.250 . 814 . 79 PRO CG C 27.569 0.250 . 815 . 79 PRO CD C 50.960 0.250 . 816 . 80 GLY H H 8.455 0.025 . 817 . 80 GLY HA2 H 3.920 0.015 . 818 . 80 GLY HA3 H 3.920 0.015 . 819 . 80 GLY CA C 45.344 0.250 . 820 . 80 GLY N N 109.385 0.250 . 821 . 81 GLY H H 8.308 0.025 . 822 . 81 GLY HA2 H 3.926 0.002 . 823 . 81 GLY HA3 H 3.926 0.002 . 824 . 81 GLY CA C 45.363 0.250 . 825 . 81 GLY N N 108.733 0.250 . 826 . 82 LEU H H 8.137 0.025 . 827 . 82 LEU HA H 4.254 0.004 . 828 . 82 LEU HB2 H 1.468 0.015 . 829 . 82 LEU HB3 H 1.468 0.015 . 830 . 82 LEU HG H 1.517 0.003 . 831 . 82 LEU HD1 H 0.832 0.015 . 832 . 82 LEU HD2 H 0.778 0.001 . 833 . 82 LEU CA C 55.244 0.250 . 834 . 82 LEU CB C 42.390 0.250 . 835 . 82 LEU CG C 26.999 0.250 . 836 . 82 LEU CD1 C 24.861 0.250 . 837 . 82 LEU CD2 C 23.503 0.250 . 838 . 82 LEU N N 121.323 0.250 . 839 . 83 GLU H H 8.454 0.025 . 840 . 83 GLU HA H 4.134 0.015 . 841 . 83 GLU HB2 H 1.857 0.005 . 842 . 83 GLU HB3 H 1.793 0.001 . 843 . 83 GLU HG2 H 2.145 0.015 . 844 . 83 GLU HG3 H 2.072 0.001 . 845 . 83 GLU CA C 56.767 0.250 . 846 . 83 GLU CB C 30.064 0.250 . 847 . 83 GLU CG C 36.206 0.268 . 848 . 83 GLU N N 121.195 0.250 . 849 . 84 HIS H H 8.201 0.038 . 850 . 84 HIS HA H 4.502 0.005 . 851 . 84 HIS HB2 H 2.968 0.015 . 852 . 84 HIS HB3 H 2.968 0.015 . 853 . 84 HIS CA C 56.120 0.250 . 854 . 84 HIS CB C 30.485 0.250 . 855 . 84 HIS N N 119.640 0.250 . stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'DNA repair endonuclease 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 . 2 ASP HA H 4.645 0.005 . 2 . 2 ASP HB2 H 2.720 0.006 . 3 . 2 ASP HB3 H 2.591 0.004 . 4 . 2 ASP CA C 54.609 0.250 . 5 . 2 ASP CB C 41.380 0.250 . 6 . 3 SER H H 8.406 0.025 . 7 . 3 SER HA H 4.362 0.015 . 8 . 3 SER HB2 H 3.858 0.015 . 9 . 3 SER HB3 H 3.810 0.015 . 10 . 3 SER CA C 58.758 0.250 . 11 . 3 SER CB C 63.779 0.250 . 12 . 3 SER N N 116.202 0.250 . 13 . 4 GLU H H 8.459 0.025 . 14 . 4 GLU HA H 4.293 0.020 . 15 . 4 GLU HB2 H 2.332 0.005 . 16 . 4 GLU HB3 H 1.925 0.005 . 17 . 4 GLU HG2 H 2.248 0.015 . 18 . 4 GLU HG3 H 2.171 0.015 . 19 . 4 GLU CA C 56.794 0.250 . 20 . 4 GLU CB C 30.198 0.250 . 21 . 4 GLU CG C 36.363 0.250 . 22 . 4 GLU N N 122.328 0.250 . 23 . 5 THR H H 8.107 0.025 . 24 . 5 THR HA H 4.258 0.002 . 25 . 5 THR HB H 4.098 0.001 . 26 . 5 THR HG2 H 1.144 0.004 . 27 . 5 THR CA C 61.848 0.250 . 28 . 5 THR CB C 69.832 0.250 . 29 . 5 THR CG2 C 21.764 0.250 . 30 . 5 THR N N 115.419 0.250 . 31 . 6 LEU H H 8.260 0.025 . 32 . 6 LEU HA H 4.564 0.003 . 33 . 6 LEU HB2 H 1.458 0.004 . 34 . 6 LEU HB3 H 1.526 0.004 . 35 . 6 LEU HG H 1.600 0.006 . 36 . 6 LEU HD1 H 0.838 0.015 . 37 . 6 LEU HD2 H 0.819 0.013 . 38 . 6 LEU CA C 53.033 0.250 . 39 . 6 LEU CB C 41.947 0.250 . 40 . 6 LEU CG C 27.088 0.250 . 41 . 6 LEU CD1 C 25.260 0.250 . 42 . 6 LEU CD2 C 23.632 0.250 . 43 . 6 LEU N N 126.279 0.250 . 44 . 7 PRO HA H 4.399 0.001 . 45 . 7 PRO HB2 H 2.279 0.014 . 46 . 7 PRO HB3 H 1.880 0.003 . 47 . 7 PRO HG2 H 1.987 0.014 . 48 . 7 PRO HG3 H 1.987 0.014 . 49 . 7 PRO HD2 H 3.822 0.004 . 50 . 7 PRO HD3 H 3.546 0.004 . 51 . 7 PRO CA C 63.210 0.250 . 52 . 7 PRO CB C 32.095 0.250 . 53 . 7 PRO CG C 27.562 0.250 . 54 . 7 PRO CD C 50.665 0.250 . 55 . 8 GLU H H 8.708 0.025 . 56 . 8 GLU HA H 4.120 0.009 . 57 . 8 GLU HB2 H 2.059 0.041 . 58 . 8 GLU HB3 H 2.059 0.041 . 59 . 8 GLU HG2 H 2.307 0.015 . 60 . 8 GLU HG3 H 2.074 0.025 . 61 . 8 GLU CA C 57.689 0.250 . 62 . 8 GLU CB C 29.596 0.250 . 63 . 8 GLU CG C 36.535 0.278 . 64 . 8 GLU N N 120.879 0.250 . 65 . 9 SER H H 8.188 0.025 . 66 . 9 SER HA H 4.343 0.006 . 67 . 9 SER HB2 H 3.974 0.001 . 68 . 9 SER HB3 H 3.897 0.004 . 69 . 9 SER CA C 59.722 0.250 . 70 . 9 SER CB C 63.513 0.250 . 71 . 9 SER N N 114.237 0.250 . 72 . 10 GLU H H 8.356 0.025 . 73 . 10 GLU HA H 4.294 0.011 . 74 . 10 GLU HB2 H 2.055 0.015 . 75 . 10 GLU HB3 H 1.857 0.006 . 76 . 10 GLU HG2 H 2.248 0.006 . 77 . 10 GLU HG3 H 2.155 0.006 . 78 . 10 GLU CA C 56.910 0.250 . 79 . 10 GLU CB C 29.853 0.250 . 80 . 10 GLU CG C 36.271 0.250 . 81 . 10 GLU N N 121.350 0.250 . 82 . 11 LYS H H 7.797 0.025 . 83 . 11 LYS HA H 4.085 0.015 . 84 . 11 LYS HB2 H 1.323 0.022 . 85 . 11 LYS HB3 H 1.323 0.022 . 86 . 11 LYS HG2 H 1.123 0.008 . 87 . 11 LYS HG3 H 1.018 0.009 . 88 . 11 LYS HD2 H 1.512 0.006 . 89 . 11 LYS HD3 H 1.512 0.006 . 90 . 11 LYS HE2 H 2.845 0.008 . 91 . 11 LYS HE3 H 2.845 0.008 . 92 . 11 LYS CA C 56.918 0.250 . 93 . 11 LYS CB C 33.686 0.250 . 94 . 11 LYS CG C 24.982 0.250 . 95 . 11 LYS CD C 29.280 0.250 . 96 . 11 LYS CE C 42.147 0.250 . 97 . 11 LYS N N 119.190 0.250 . 98 . 12 TYR H H 7.724 0.025 . 99 . 12 TYR HA H 5.307 0.012 . 100 . 12 TYR HB2 H 3.065 0.010 . 101 . 12 TYR HB3 H 2.571 0.024 . 102 . 12 TYR HD1 H 7.037 0.008 . 103 . 12 TYR HD2 H 7.037 0.008 . 104 . 12 TYR HE1 H 6.573 0.005 . 105 . 12 TYR HE2 H 6.573 0.005 . 106 . 12 TYR CA C 56.396 0.250 . 107 . 12 TYR CB C 40.158 0.250 . 108 . 12 TYR CD1 C 133.706 0.338 . 109 . 12 TYR CD2 C 133.706 0.338 . 110 . 12 TYR CE1 C 117.764 0.250 . 111 . 12 TYR CE2 C 117.764 0.250 . 112 . 12 TYR N N 118.149 0.250 . 113 . 13 ASN H H 8.885 0.025 . 114 . 13 ASN HA H 4.953 0.015 . 115 . 13 ASN HB2 H 2.856 0.004 . 116 . 13 ASN HB3 H 2.759 0.009 . 117 . 13 ASN HD21 H 8.249 0.025 . 118 . 13 ASN HD22 H 7.166 0.025 . 119 . 13 ASN CA C 50.968 0.250 . 120 . 13 ASN CB C 38.570 0.250 . 121 . 13 ASN N N 123.650 0.250 . 122 . 13 ASN ND2 N 114.592 0.250 . 123 . 14 PRO HA H 4.334 0.011 . 124 . 14 PRO HB2 H 2.359 0.003 . 125 . 14 PRO HB3 H 2.045 0.012 . 126 . 14 PRO HG2 H 2.124 0.004 . 127 . 14 PRO HG3 H 2.124 0.004 . 128 . 14 PRO HD2 H 4.062 0.012 . 129 . 14 PRO HD3 H 4.062 0.012 . 130 . 14 PRO CA C 65.330 0.250 . 131 . 14 PRO CB C 32.132 0.250 . 132 . 14 PRO CG C 27.572 0.250 . 133 . 14 PRO CD C 51.226 0.250 . 134 . 15 GLY H H 8.774 0.025 . 135 . 15 GLY HA2 H 4.051 0.012 . 136 . 15 GLY HA3 H 3.913 0.017 . 137 . 15 GLY CA C 48.249 0.250 . 138 . 15 GLY N N 105.407 0.250 . 139 . 16 PRO HA H 4.202 0.011 . 140 . 16 PRO HB2 H 2.535 0.006 . 141 . 16 PRO HB3 H 1.889 0.008 . 142 . 16 PRO HG2 H 1.780 0.015 . 143 . 16 PRO HG3 H 1.780 0.015 . 144 . 16 PRO HD2 H 3.667 0.015 . 145 . 16 PRO HD3 H 3.537 0.010 . 146 . 16 PRO CA C 65.346 0.250 . 147 . 16 PRO CB C 33.610 0.270 . 148 . 16 PRO CG C 28.140 0.250 . 149 . 16 PRO CD C 51.093 0.250 . 150 . 17 GLN H H 7.252 0.025 . 151 . 17 GLN HA H 3.879 0.021 . 152 . 17 GLN HB2 H 2.074 0.015 . 153 . 17 GLN HB3 H 2.074 0.015 . 154 . 17 GLN HG2 H 2.199 0.016 . 155 . 17 GLN HG3 H 1.878 0.014 . 156 . 17 GLN HE21 H 6.853 0.025 . 157 . 17 GLN HE22 H 6.581 0.025 . 158 . 17 GLN CA C 59.979 0.250 . 159 . 17 GLN CB C 29.865 0.250 . 160 . 17 GLN CG C 34.508 0.250 . 161 . 17 GLN N N 115.540 0.250 . 162 . 17 GLN NE2 N 108.628 0.250 . 163 . 18 ASP H H 8.795 0.025 . 164 . 18 ASP HA H 4.343 0.005 . 165 . 18 ASP HB2 H 2.930 0.017 . 166 . 18 ASP HB3 H 2.486 0.004 . 167 . 18 ASP CA C 57.185 0.250 . 168 . 18 ASP CB C 40.326 0.250 . 169 . 18 ASP N N 118.430 0.250 . 170 . 19 PHE H H 7.501 0.025 . 171 . 19 PHE HA H 3.899 0.005 . 172 . 19 PHE HB2 H 3.207 0.010 . 173 . 19 PHE HB3 H 3.207 0.010 . 174 . 19 PHE HD1 H 6.948 0.007 . 175 . 19 PHE HD2 H 6.948 0.007 . 176 . 19 PHE HE1 H 6.800 0.012 . 177 . 19 PHE HE2 H 6.800 0.012 . 178 . 19 PHE HZ H 6.915 0.015 . 179 . 19 PHE CA C 60.995 0.250 . 180 . 19 PHE CB C 40.291 0.250 . 181 . 19 PHE CD1 C 133.469 0.366 . 182 . 19 PHE CD2 C 133.469 0.366 . 183 . 19 PHE CE1 C 128.130 0.250 . 184 . 19 PHE CE2 C 128.130 0.250 . 185 . 19 PHE CZ C 129.524 0.250 . 186 . 19 PHE N N 118.823 0.250 . 187 . 20 LEU H H 8.364 0.025 . 188 . 20 LEU HA H 3.990 0.012 . 189 . 20 LEU HB2 H 2.080 0.009 . 190 . 20 LEU HB3 H 1.731 0.008 . 191 . 20 LEU HG H 0.494 0.006 . 192 . 20 LEU HD1 H 0.940 0.005 . 193 . 20 LEU HD2 H 1.562 0.015 . 194 . 20 LEU CA C 58.319 0.250 . 195 . 20 LEU CB C 43.032 0.250 . 196 . 20 LEU CG C 26.617 0.250 . 197 . 20 LEU CD1 C 24.912 0.250 . 198 . 20 LEU CD2 C 26.517 0.258 . 199 . 20 LEU N N 118.667 0.250 . 200 . 21 LEU H H 7.961 0.025 . 201 . 21 LEU HA H 3.760 0.006 . 202 . 21 LEU HB2 H 1.743 0.025 . 203 . 21 LEU HB3 H 1.454 0.015 . 204 . 21 LEU HG H 1.776 0.008 . 205 . 21 LEU HD1 H 0.795 0.003 . 206 . 21 LEU HD2 H 0.712 0.019 . 207 . 21 LEU CA C 56.271 0.250 . 208 . 21 LEU CB C 41.803 0.250 . 209 . 21 LEU CG C 27.804 0.250 . 210 . 21 LEU CD1 C 25.146 0.250 . 211 . 21 LEU CD2 C 22.553 0.250 . 212 . 21 LEU N N 113.562 0.250 . 213 . 22 LYS H H 7.166 0.025 . 214 . 22 LYS HA H 4.206 0.006 . 215 . 22 LYS HB2 H 1.851 0.015 . 216 . 22 LYS HB3 H 1.734 0.013 . 217 . 22 LYS HG2 H 1.386 0.008 . 218 . 22 LYS HG3 H 1.253 0.005 . 219 . 22 LYS HD2 H 1.508 0.025 . 220 . 22 LYS HD3 H 1.356 0.015 . 221 . 22 LYS HE2 H 2.822 0.017 . 222 . 22 LYS HE3 H 2.822 0.017 . 223 . 22 LYS CA C 54.527 0.250 . 224 . 22 LYS CB C 33.605 0.250 . 225 . 22 LYS CG C 24.573 0.250 . 226 . 22 LYS CD C 29.211 0.250 . 227 . 22 LYS CE C 42.326 0.250 . 228 . 22 LYS N N 116.348 0.250 . 229 . 23 MET H H 7.884 0.025 . 230 . 23 MET HA H 3.594 0.010 . 231 . 23 MET HB2 H 2.042 0.025 . 232 . 23 MET HB3 H 2.042 0.025 . 233 . 23 MET HG2 H 3.301 0.016 . 234 . 23 MET HG3 H 2.289 0.013 . 235 . 23 MET HE H 2.188 0.015 . 236 . 23 MET CA C 55.177 0.250 . 237 . 23 MET CB C 32.397 0.250 . 238 . 23 MET CG C 34.073 0.250 . 239 . 23 MET CE C 18.533 0.250 . 240 . 23 MET N N 122.011 0.250 . 241 . 24 PRO HA H 3.925 0.013 . 242 . 24 PRO HB2 H 1.993 0.001 . 243 . 24 PRO HB3 H 1.496 0.013 . 244 . 24 PRO HG2 H 1.538 0.004 . 245 . 24 PRO HG3 H 1.351 0.013 . 246 . 24 PRO HD2 H 2.508 0.014 . 247 . 24 PRO HD3 H 1.829 0.008 . 248 . 24 PRO CA C 63.636 0.250 . 249 . 24 PRO CB C 32.144 0.250 . 250 . 24 PRO CG C 28.306 0.250 . 251 . 24 PRO CD C 48.951 0.250 . 252 . 25 GLY H H 7.845 0.025 . 253 . 25 GLY HA2 H 4.417 0.016 . 254 . 25 GLY HA3 H 3.284 0.015 . 255 . 25 GLY CA C 44.827 0.250 . 256 . 25 GLY N N 107.063 0.250 . 257 . 26 VAL H H 7.373 0.025 . 258 . 26 VAL HA H 4.260 0.006 . 259 . 26 VAL HB H 2.126 0.011 . 260 . 26 VAL HG1 H 0.736 0.008 . 261 . 26 VAL HG2 H 0.655 0.003 . 262 . 26 VAL CA C 61.677 0.250 . 263 . 26 VAL CB C 31.627 0.250 . 264 . 26 VAL CG1 C 22.525 0.250 . 265 . 26 VAL CG2 C 22.693 0.250 . 266 . 26 VAL N N 119.576 0.250 . 267 . 27 ASN H H 9.246 0.025 . 268 . 27 ASN HA H 4.744 0.028 . 269 . 27 ASN HB2 H 3.056 0.004 . 270 . 27 ASN HB3 H 2.743 0.013 . 271 . 27 ASN HD21 H 7.631 0.025 . 272 . 27 ASN HD22 H 6.466 0.025 . 273 . 27 ASN CA C 51.559 0.250 . 274 . 27 ASN CB C 40.668 0.250 . 275 . 27 ASN N N 123.811 0.250 . 276 . 27 ASN ND2 N 115.000 0.250 . 277 . 28 ALA H H 8.504 0.025 . 278 . 28 ALA HA H 4.034 0.007 . 279 . 28 ALA HB H 1.379 0.007 . 280 . 28 ALA CA C 55.010 0.250 . 281 . 28 ALA CB C 18.601 0.250 . 282 . 28 ALA N N 118.975 0.250 . 283 . 29 LYS H H 8.131 0.025 . 284 . 29 LYS HA H 4.233 0.013 . 285 . 29 LYS HB2 H 1.841 0.006 . 286 . 29 LYS HB3 H 1.757 0.025 . 287 . 29 LYS HG2 H 1.442 0.003 . 288 . 29 LYS HG3 H 1.353 0.010 . 289 . 29 LYS HD2 H 1.631 0.006 . 290 . 29 LYS HD3 H 1.631 0.006 . 291 . 29 LYS HE2 H 2.936 0.015 . 292 . 29 LYS HE3 H 2.936 0.015 . 293 . 29 LYS CA C 57.809 0.250 . 294 . 29 LYS CB C 32.759 0.250 . 295 . 29 LYS CG C 25.119 0.250 . 296 . 29 LYS CD C 29.082 0.250 . 297 . 29 LYS CE C 42.152 0.250 . 298 . 29 LYS N N 115.911 0.250 . 299 . 30 ASN H H 8.129 0.025 . 300 . 30 ASN HA H 4.763 0.025 . 301 . 30 ASN HB2 H 3.108 0.007 . 302 . 30 ASN HB3 H 2.758 0.015 . 303 . 30 ASN HD21 H 7.716 0.025 . 304 . 30 ASN HD22 H 7.440 0.025 . 305 . 30 ASN CA C 53.099 0.250 . 306 . 30 ASN CB C 39.480 0.250 . 307 . 30 ASN N N 117.113 0.250 . 308 . 30 ASN ND2 N 108.750 0.250 . 309 . 31 CYS H H 8.023 0.025 . 310 . 31 CYS HA H 3.889 0.003 . 311 . 31 CYS HB2 H 2.939 0.008 . 312 . 31 CYS HB3 H 2.521 0.006 . 313 . 31 CYS CA C 61.468 0.250 . 314 . 31 CYS CB C 26.584 0.250 . 315 . 31 CYS N N 118.726 0.250 . 316 . 32 ARG H H 8.000 0.025 . 317 . 32 ARG HA H 3.673 0.008 . 318 . 32 ARG HB2 H 1.810 0.004 . 319 . 32 ARG HB3 H 1.702 0.004 . 320 . 32 ARG HG2 H 1.729 0.015 . 321 . 32 ARG HG3 H 1.456 0.015 . 322 . 32 ARG HD2 H 3.093 0.008 . 323 . 32 ARG HD3 H 3.093 0.004 . 324 . 32 ARG CA C 59.712 0.250 . 325 . 32 ARG CB C 29.013 0.250 . 326 . 32 ARG CG C 28.050 0.250 . 327 . 32 ARG CD C 43.157 0.272 . 328 . 32 ARG N N 121.720 0.250 . 329 . 33 SER H H 7.781 0.025 . 330 . 33 SER HA H 4.223 0.008 . 331 . 33 SER HB2 H 3.931 0.007 . 332 . 33 SER HB3 H 3.931 0.007 . 333 . 33 SER CA C 61.618 0.250 . 334 . 33 SER CB C 62.600 0.250 . 335 . 33 SER N N 114.836 0.250 . 336 . 34 LEU H H 7.149 0.037 . 337 . 34 LEU HA H 3.840 0.006 . 338 . 34 LEU HB2 H 1.607 0.011 . 339 . 34 LEU HB3 H 1.289 0.017 . 340 . 34 LEU HG H 1.438 0.008 . 341 . 34 LEU HD1 H 0.758 0.005 . 342 . 34 LEU HD2 H 0.651 0.010 . 343 . 34 LEU CA C 58.850 0.250 . 344 . 34 LEU CB C 42.382 0.250 . 345 . 34 LEU CG C 27.085 0.250 . 346 . 34 LEU CD1 C 26.636 0.250 . 347 . 34 LEU CD2 C 24.490 0.250 . 348 . 34 LEU N N 120.547 0.250 . 349 . 35 MET H H 7.663 0.029 . 350 . 35 MET HA H 3.530 0.010 . 351 . 35 MET HB2 H 1.746 0.015 . 352 . 35 MET HB3 H 1.550 0.025 . 353 . 35 MET HG2 H 0.463 0.013 . 354 . 35 MET HG3 H 2.146 0.019 . 355 . 35 MET HE H 1.193 0.003 . 356 . 35 MET CA C 58.975 0.250 . 357 . 35 MET CB C 33.736 0.250 . 358 . 35 MET CG C 31.845 0.250 . 359 . 35 MET CE C 15.878 0.250 . 360 . 35 MET N N 113.845 0.250 . 361 . 36 HIS H H 7.602 0.025 . 362 . 36 HIS HA H 4.478 0.023 . 363 . 36 HIS HB2 H 3.085 0.015 . 364 . 36 HIS HB3 H 2.957 0.015 . 365 . 36 HIS HD2 H 6.834 0.002 . 366 . 36 HIS CA C 57.363 0.250 . 367 . 36 HIS CB C 29.970 0.250 . 368 . 36 HIS CD2 C 122.787 0.250 . 369 . 36 HIS N N 112.460 0.250 . 370 . 37 HIS H H 7.686 0.025 . 371 . 37 HIS HA H 4.595 0.005 . 372 . 37 HIS HB2 H 3.247 0.003 . 373 . 37 HIS HB3 H 2.987 0.006 . 374 . 37 HIS HD2 H 7.216 0.007 . 375 . 37 HIS CA C 58.473 0.250 . 376 . 37 HIS CB C 32.678 0.250 . 377 . 37 HIS CD2 C 121.742 0.250 . 378 . 37 HIS N N 116.805 0.250 . 379 . 38 VAL H H 7.953 0.025 . 380 . 38 VAL HA H 4.437 0.002 . 381 . 38 VAL HB H 2.300 0.007 . 382 . 38 VAL HG1 H 1.139 0.005 . 383 . 38 VAL HG2 H 1.010 0.002 . 384 . 38 VAL CA C 60.584 0.250 . 385 . 38 VAL CB C 34.136 0.250 . 386 . 38 VAL CG1 C 23.069 0.250 . 387 . 38 VAL CG2 C 21.684 0.250 . 388 . 38 VAL N N 117.862 0.250 . 389 . 39 LYS H H 8.933 0.025 . 390 . 39 LYS HA H 3.946 0.010 . 391 . 39 LYS HB2 H 1.823 0.004 . 392 . 39 LYS HB3 H 1.466 0.008 . 393 . 39 LYS HG2 H 1.500 0.007 . 394 . 39 LYS HG3 H 1.174 0.006 . 395 . 39 LYS HD2 H 1.656 0.020 . 396 . 39 LYS HD3 H 1.656 0.020 . 397 . 39 LYS HE2 H 2.940 0.018 . 398 . 39 LYS HE3 H 2.940 0.018 . 399 . 39 LYS CA C 60.037 0.250 . 400 . 39 LYS CB C 34.141 0.250 . 401 . 39 LYS CG C 25.131 0.250 . 402 . 39 LYS CD C 29.245 0.250 . 403 . 39 LYS CE C 42.103 0.250 . 404 . 39 LYS N N 123.024 0.250 . 405 . 40 ASN H H 7.281 0.025 . 406 . 40 ASN HA H 3.087 0.010 . 407 . 40 ASN HB2 H 2.433 0.015 . 408 . 40 ASN HB3 H 2.345 0.023 . 409 . 40 ASN HD21 H 7.516 0.025 . 410 . 40 ASN HD22 H 6.952 0.025 . 411 . 40 ASN CA C 50.721 0.250 . 412 . 40 ASN CB C 39.551 0.250 . 413 . 40 ASN N N 112.845 0.250 . 414 . 40 ASN ND2 N 112.636 0.250 . 415 . 41 ILE H H 9.080 0.025 . 416 . 41 ILE HA H 3.494 0.010 . 417 . 41 ILE HB H 1.603 0.011 . 418 . 41 ILE HG12 H 0.969 0.007 . 419 . 41 ILE HG13 H 1.681 0.021 . 420 . 41 ILE HG2 H 0.815 0.006 . 421 . 41 ILE HD1 H 0.510 0.003 . 422 . 41 ILE CA C 64.681 0.250 . 423 . 41 ILE CB C 35.966 0.250 . 424 . 41 ILE CG1 C 30.544 0.250 . 425 . 41 ILE CG2 C 12.593 0.250 . 426 . 41 ILE CD1 C 17.221 0.250 . 427 . 41 ILE N N 120.951 0.250 . 428 . 42 ALA H H 6.960 0.025 . 429 . 42 ALA HA H 3.708 0.003 . 430 . 42 ALA HB H 0.875 0.004 . 431 . 42 ALA CA C 54.993 0.250 . 432 . 42 ALA CB C 17.560 0.250 . 433 . 42 ALA N N 119.795 0.250 . 434 . 43 GLU H H 8.224 0.025 . 435 . 43 GLU HA H 3.978 0.011 . 436 . 43 GLU HB2 H 2.166 0.009 . 437 . 43 GLU HB3 H 2.038 0.004 . 438 . 43 GLU HG2 H 2.613 0.002 . 439 . 43 GLU HG3 H 2.324 0.011 . 440 . 43 GLU CA C 59.297 0.250 . 441 . 43 GLU CB C 29.830 0.250 . 442 . 43 GLU CG C 37.581 0.250 . 443 . 43 GLU N N 118.281 0.250 . 444 . 44 LEU H H 7.887 0.025 . 445 . 44 LEU HA H 4.009 0.008 . 446 . 44 LEU HB2 H 1.993 0.010 . 447 . 44 LEU HB3 H 1.847 0.008 . 448 . 44 LEU HG H 1.823 0.015 . 449 . 44 LEU HD1 H 1.006 0.002 . 450 . 44 LEU HD2 H 0.919 0.009 . 451 . 44 LEU CA C 57.920 0.250 . 452 . 44 LEU CB C 42.451 0.250 . 453 . 44 LEU CG C 26.677 0.250 . 454 . 44 LEU CD1 C 26.334 0.250 . 455 . 44 LEU CD2 C 26.247 0.250 . 456 . 44 LEU N N 119.777 0.250 . 457 . 45 ALA H H 7.607 0.025 . 458 . 45 ALA HA H 3.906 0.006 . 459 . 45 ALA HB H 1.329 0.003 . 460 . 45 ALA CA C 54.158 0.250 . 461 . 45 ALA CB C 18.819 0.250 . 462 . 45 ALA N N 116.733 0.250 . 463 . 46 ALA H H 7.403 0.025 . 464 . 46 ALA HA H 4.502 0.001 . 465 . 46 ALA HB H 1.520 0.004 . 466 . 46 ALA CA C 51.918 0.250 . 467 . 46 ALA CB C 19.764 0.250 . 468 . 46 ALA N N 118.122 0.250 . 469 . 47 LEU H H 7.012 0.025 . 470 . 47 LEU HA H 4.561 0.003 . 471 . 47 LEU HB2 H 1.865 0.007 . 472 . 47 LEU HB3 H 1.523 0.010 . 473 . 47 LEU HG H 2.096 0.007 . 474 . 47 LEU CA C 54.842 0.250 . 475 . 47 LEU CB C 43.326 0.250 . 476 . 47 LEU CG C 26.478 0.250 . 477 . 47 LEU CD1 C 25.221 0.250 . 478 . 47 LEU CD2 C 22.904 0.250 . 479 . 47 LEU N N 118.614 0.250 . 480 . 47 LEU HD1 H 0.837 0.015 . 481 . 47 LEU HD2 H 0.837 0.015 . 482 . 48 SER H H 9.549 0.025 . 483 . 48 SER HA H 4.585 0.014 . 484 . 48 SER HB2 H 4.318 0.028 . 485 . 48 SER HB3 H 4.318 0.028 . 486 . 48 SER CA C 57.176 0.250 . 487 . 48 SER CB C 65.380 0.250 . 488 . 48 SER N N 119.407 0.250 . 489 . 49 GLN H H 8.742 0.025 . 490 . 49 GLN HA H 3.571 0.005 . 491 . 49 GLN HB2 H 1.519 0.006 . 492 . 49 GLN HB3 H 1.030 0.007 . 493 . 49 GLN HG2 H 2.012 0.002 . 494 . 49 GLN HG3 H 1.652 0.005 . 495 . 49 GLN HE21 H 7.217 0.025 . 496 . 49 GLN HE22 H 6.572 0.025 . 497 . 49 GLN CA C 60.321 0.250 . 498 . 49 GLN CB C 27.982 0.250 . 499 . 49 GLN CG C 33.915 0.250 . 500 . 49 GLN N N 121.982 0.250 . 501 . 49 GLN NE2 N 110.047 0.250 . 502 . 50 ASP H H 8.462 0.025 . 503 . 50 ASP HA H 4.262 0.005 . 504 . 50 ASP HB2 H 2.549 0.007 . 505 . 50 ASP HB3 H 2.483 0.001 . 506 . 50 ASP CA C 57.594 0.250 . 507 . 50 ASP CB C 40.276 0.250 . 508 . 50 ASP N N 120.162 0.250 . 509 . 51 GLU H H 8.009 0.025 . 510 . 51 GLU HA H 3.992 0.002 . 511 . 51 GLU HB2 H 2.172 0.015 . 512 . 51 GLU HB3 H 2.034 0.025 . 513 . 51 GLU HG2 H 2.247 0.015 . 514 . 51 GLU HG3 H 2.325 0.006 . 515 . 51 GLU CA C 59.551 0.250 . 516 . 51 GLU CB C 30.097 0.250 . 517 . 51 GLU CG C 37.706 0.250 . 518 . 51 GLU N N 122.522 0.250 . 519 . 52 LEU H H 8.342 0.025 . 520 . 52 LEU HA H 3.942 0.006 . 521 . 52 LEU HB2 H 2.087 0.009 . 522 . 52 LEU HB3 H 1.343 0.023 . 523 . 52 LEU HG H 0.894 0.023 . 524 . 52 LEU HD1 H 1.093 0.005 . 525 . 52 LEU HD2 H 0.966 0.002 . 526 . 52 LEU CA C 58.166 0.250 . 527 . 52 LEU CB C 42.822 0.250 . 528 . 52 LEU CG C 27.306 0.250 . 529 . 52 LEU CD1 C 25.759 0.250 . 530 . 52 LEU CD2 C 21.449 0.250 . 531 . 52 LEU N N 118.809 0.250 . 532 . 53 THR H H 8.394 0.025 . 533 . 53 THR HA H 4.370 0.005 . 534 . 53 THR HB H 3.459 0.003 . 535 . 53 THR HG2 H 1.406 0.015 . 536 . 53 THR CA C 67.828 0.250 . 537 . 53 THR CB C 68.059 0.250 . 538 . 53 THR CG2 C 20.236 0.250 . 539 . 53 THR N N 119.251 0.250 . 540 . 54 SER H H 7.583 0.025 . 541 . 54 SER HA H 4.084 0.006 . 542 . 54 SER HB2 H 3.900 0.005 . 543 . 54 SER HB3 H 3.900 0.005 . 544 . 54 SER CA C 61.540 0.250 . 545 . 54 SER CB C 62.782 0.250 . 546 . 54 SER N N 116.890 0.250 . 547 . 55 ILE H H 7.589 0.025 . 548 . 55 ILE HA H 3.492 0.007 . 549 . 55 ILE HB H 1.462 0.008 . 550 . 55 ILE HG12 H 1.574 0.003 . 551 . 55 ILE HG13 H 0.455 0.008 . 552 . 55 ILE HG2 H 0.614 0.003 . 553 . 55 ILE HD1 H 0.607 0.005 . 554 . 55 ILE CA C 64.370 0.250 . 555 . 55 ILE CB C 39.486 0.250 . 556 . 55 ILE CG1 C 28.559 0.250 . 557 . 55 ILE CG2 C 17.656 0.250 . 558 . 55 ILE CD1 C 14.615 0.250 . 559 . 55 ILE N N 119.660 0.250 . 560 . 56 LEU H H 8.490 0.025 . 561 . 56 LEU HA H 4.145 0.005 . 562 . 56 LEU HB2 H 1.791 0.015 . 563 . 56 LEU HB3 H 1.486 0.015 . 564 . 56 LEU HG H 1.723 0.015 . 565 . 56 LEU HD1 H 0.674 0.008 . 566 . 56 LEU HD2 H 0.730 0.016 . 567 . 56 LEU CA C 56.284 0.250 . 568 . 56 LEU CB C 42.619 0.250 . 569 . 56 LEU CG C 27.238 0.250 . 570 . 56 LEU CD1 C 25.103 0.250 . 571 . 56 LEU CD2 C 22.603 0.250 . 572 . 56 LEU N N 115.374 0.250 . 573 . 57 GLY H H 8.127 0.025 . 574 . 57 GLY HA2 H 4.067 0.006 . 575 . 57 GLY HA3 H 3.822 0.003 . 576 . 57 GLY CA C 45.943 0.250 . 577 . 57 GLY N N 107.942 0.250 . 578 . 58 ASN H H 6.570 0.025 . 579 . 58 ASN HA H 4.748 0.038 . 580 . 58 ASN HB2 H 2.752 0.004 . 581 . 58 ASN HB3 H 2.649 0.019 . 582 . 58 ASN HD21 H 7.784 0.025 . 583 . 58 ASN HD22 H 6.966 0.025 . 584 . 58 ASN CA C 53.760 0.250 . 585 . 58 ASN CB C 41.656 0.250 . 586 . 58 ASN N N 114.427 0.250 . 587 . 58 ASN ND2 N 113.808 0.250 . 588 . 59 ALA HA H 4.267 0.014 . 589 . 59 ALA HB H 1.377 0.024 . 590 . 59 ALA CA C 54.700 0.250 . 591 . 59 ALA CB C 18.653 0.250 . 592 . 60 ALA H H 8.369 0.025 . 593 . 60 ALA HA H 4.168 0.015 . 594 . 60 ALA HB H 1.448 0.007 . 595 . 60 ALA CA C 55.343 0.250 . 596 . 60 ALA CB C 17.542 0.250 . 597 . 60 ALA N N 123.415 0.250 . 598 . 61 ASN H H 8.432 0.025 . 599 . 61 ASN HA H 4.429 0.008 . 600 . 61 ASN HB2 H 3.278 0.016 . 601 . 61 ASN HB3 H 2.360 0.006 . 602 . 61 ASN HD21 H 7.424 0.025 . 603 . 61 ASN HD22 H 6.955 0.025 . 604 . 61 ASN CA C 56.069 0.250 . 605 . 61 ASN CB C 37.838 0.250 . 606 . 61 ASN N N 118.321 0.250 . 607 . 61 ASN ND2 N 109.955 0.250 . 608 . 62 ALA H H 7.555 0.025 . 609 . 62 ALA HA H 3.792 0.013 . 610 . 62 ALA HB H 1.406 0.005 . 611 . 62 ALA CA C 55.460 0.250 . 612 . 62 ALA CB C 20.237 0.250 . 613 . 62 ALA N N 119.641 0.250 . 614 . 63 LYS H H 8.006 0.025 . 615 . 63 LYS HA H 3.915 0.005 . 616 . 63 LYS HB2 H 1.914 0.014 . 617 . 63 LYS HB3 H 1.777 0.001 . 618 . 63 LYS HG2 H 1.444 0.018 . 619 . 63 LYS HG3 H 1.309 0.007 . 620 . 63 LYS HD2 H 1.631 0.031 . 621 . 63 LYS HD3 H 1.631 0.031 . 622 . 63 LYS HE2 H 3.074 0.003 . 623 . 63 LYS HE3 H 2.955 0.025 . 624 . 63 LYS CA C 59.826 0.250 . 625 . 63 LYS CB C 32.397 0.250 . 626 . 63 LYS CG C 25.091 0.250 . 627 . 63 LYS CD C 29.133 0.250 . 628 . 63 LYS CE C 42.522 0.250 . 629 . 63 LYS N N 118.526 0.250 . 630 . 64 GLN H H 7.669 0.025 . 631 . 64 GLN HA H 4.059 0.004 . 632 . 64 GLN HB2 H 2.099 0.006 . 633 . 64 GLN HB3 H 1.806 0.008 . 634 . 64 GLN HG2 H 2.527 0.010 . 635 . 64 GLN HG3 H 2.297 0.006 . 636 . 64 GLN HE21 H 7.199 0.025 . 637 . 64 GLN HE22 H 6.728 0.025 . 638 . 64 GLN CA C 59.262 0.250 . 639 . 64 GLN CB C 29.123 0.250 . 640 . 64 GLN CG C 34.709 0.250 . 641 . 64 GLN N N 116.148 0.250 . 642 . 64 GLN NE2 N 110.361 0.250 . 643 . 65 LEU H H 7.864 0.025 . 644 . 65 LEU HA H 4.321 0.011 . 645 . 65 LEU HB2 H 1.847 0.001 . 646 . 65 LEU HB3 H 1.847 0.001 . 647 . 65 LEU HG H 1.595 0.011 . 648 . 65 LEU HD1 H 0.890 0.004 . 649 . 65 LEU HD2 H 1.128 0.004 . 650 . 65 LEU CA C 58.270 0.250 . 651 . 65 LEU CB C 42.211 0.250 . 652 . 65 LEU CG C 27.389 0.250 . 653 . 65 LEU CD1 C 25.010 0.250 . 654 . 65 LEU CD2 C 23.753 0.250 . 655 . 65 LEU N N 121.877 0.250 . 656 . 66 TYR H H 8.885 0.025 . 657 . 66 TYR HA H 3.808 0.008 . 658 . 66 TYR HB2 H 3.129 0.002 . 659 . 66 TYR HB3 H 3.061 0.015 . 660 . 66 TYR HD1 H 7.147 0.016 . 661 . 66 TYR HD2 H 7.147 0.016 . 662 . 66 TYR HE1 H 6.741 0.015 . 663 . 66 TYR HE2 H 6.741 0.015 . 664 . 66 TYR CA C 63.490 0.250 . 665 . 66 TYR CB C 39.579 0.250 . 666 . 66 TYR CD1 C 133.286 0.294 . 667 . 66 TYR CD2 C 133.286 0.294 . 668 . 66 TYR CE1 C 118.499 0.250 . 669 . 66 TYR CE2 C 118.499 0.250 . 670 . 66 TYR N N 119.679 0.250 . 671 . 67 ASP H H 9.269 0.025 . 672 . 67 ASP HA H 4.440 0.004 . 673 . 67 ASP HB2 H 2.906 0.004 . 674 . 67 ASP HB3 H 2.548 0.005 . 675 . 67 ASP CA C 57.111 0.250 . 676 . 67 ASP CB C 39.402 0.250 . 677 . 67 ASP N N 118.801 0.250 . 678 . 68 PHE H H 8.023 0.025 . 679 . 68 PHE HA H 4.465 0.009 . 680 . 68 PHE HB2 H 3.477 0.015 . 681 . 68 PHE HB3 H 3.135 0.025 . 682 . 68 PHE HD1 H 7.280 0.015 . 683 . 68 PHE HD2 H 7.280 0.015 . 684 . 68 PHE HE1 H 7.433 0.015 . 685 . 68 PHE HE2 H 7.433 0.015 . 686 . 68 PHE HZ H 7.213 0.025 . 687 . 68 PHE CA C 61.357 0.250 . 688 . 68 PHE CB C 39.730 0.250 . 689 . 68 PHE CD1 C 131.439 0.250 . 690 . 68 PHE CD2 C 131.439 0.250 . 691 . 68 PHE CE1 C 131.159 0.250 . 692 . 68 PHE CE2 C 131.159 0.250 . 693 . 68 PHE N N 122.460 0.250 . 694 . 69 ILE H H 7.660 0.025 . 695 . 69 ILE HA H 3.399 0.008 . 696 . 69 ILE HB H 1.380 0.007 . 697 . 69 ILE HG12 H 2.139 0.003 . 698 . 69 ILE HG13 H 0.593 0.012 . 699 . 69 ILE HG2 H -0.046 0.002 . 700 . 69 ILE HD1 H 0.679 0.005 . 701 . 69 ILE CA C 64.316 0.250 . 702 . 69 ILE CB C 39.278 0.250 . 703 . 69 ILE CG1 C 29.803 0.250 . 704 . 69 ILE CG2 C 16.668 0.250 . 705 . 69 ILE CD1 C 13.872 0.250 . 706 . 69 ILE N N 114.688 0.250 . 707 . 70 HIS H H 7.549 0.025 . 708 . 70 HIS HA H 4.436 0.005 . 709 . 70 HIS HB2 H 3.341 0.010 . 710 . 70 HIS HB3 H 3.341 0.010 . 711 . 70 HIS HD2 H 6.256 0.015 . 712 . 70 HIS HE1 H 8.768 0.013 . 713 . 70 HIS CA C 56.670 0.250 . 714 . 70 HIS CB C 28.820 0.250 . 715 . 70 HIS CD2 C 122.555 0.250 . 716 . 70 HIS CE1 C 136.634 0.250 . 717 . 70 HIS N N 110.576 0.250 . 718 . 71 THR H H 7.526 0.025 . 719 . 71 THR HA H 4.082 0.008 . 720 . 71 THR HB H 3.792 0.009 . 721 . 71 THR HG2 H 0.669 0.004 . 722 . 71 THR CA C 64.703 0.250 . 723 . 71 THR CB C 69.690 0.250 . 724 . 71 THR CG2 C 20.840 0.250 . 725 . 71 THR N N 119.001 0.250 . 726 . 72 SER H H 8.561 0.025 . 727 . 72 SER HA H 4.741 0.025 . 728 . 72 SER HB2 H 3.916 0.001 . 729 . 72 SER HB3 H 3.821 0.007 . 730 . 72 SER CA C 56.682 0.250 . 731 . 72 SER CB C 64.377 0.250 . 732 . 72 SER N N 120.095 0.250 . 733 . 73 PHE H H 9.059 0.025 . 734 . 73 PHE HA H 4.335 0.020 . 735 . 73 PHE HB2 H 3.371 0.029 . 736 . 73 PHE HB3 H 3.128 0.030 . 737 . 73 PHE HD1 H 7.159 0.002 . 738 . 73 PHE HD2 H 7.159 0.002 . 739 . 73 PHE HE1 H 7.251 0.049 . 740 . 73 PHE HE2 H 7.251 0.049 . 741 . 73 PHE HZ H 7.055 0.025 . 742 . 73 PHE CA C 58.983 0.250 . 743 . 73 PHE CB C 39.665 0.266 . 744 . 73 PHE CD1 C 131.371 0.250 . 745 . 73 PHE CD2 C 131.371 0.250 . 746 . 73 PHE CE1 C 131.324 0.250 . 747 . 73 PHE CE2 C 131.324 0.250 . 748 . 73 PHE N N 126.340 0.250 . 749 . 74 ALA H H 8.371 0.025 . 750 . 74 ALA HA H 4.040 0.011 . 751 . 74 ALA HB H 1.352 0.006 . 752 . 74 ALA CA C 54.048 0.250 . 753 . 74 ALA CB C 18.954 0.250 . 754 . 74 ALA N N 120.987 0.250 . 755 . 75 GLU H H 7.828 0.025 . 756 . 75 GLU HA H 4.115 0.007 . 757 . 75 GLU HB2 H 2.029 0.009 . 758 . 75 GLU HB3 H 2.029 0.009 . 759 . 75 GLU HG2 H 2.207 0.006 . 760 . 75 GLU HG3 H 2.207 0.006 . 761 . 75 GLU CA C 57.506 0.250 . 762 . 75 GLU CB C 29.969 0.250 . 763 . 75 GLU CG C 36.579 0.250 . 764 . 75 GLU N N 117.406 0.250 . 765 . 76 VAL H H 7.656 0.025 . 766 . 76 VAL HA H 3.856 0.008 . 767 . 76 VAL HB H 2.018 0.009 . 768 . 76 VAL HG1 H 0.813 0.008 . 769 . 76 VAL HG2 H 0.752 0.004 . 770 . 76 VAL CA C 64.044 0.250 . 771 . 76 VAL CB C 32.207 0.250 . 772 . 76 VAL CG1 C 21.325 0.250 . 773 . 76 VAL CG2 C 21.278 0.250 . 774 . 76 VAL N N 119.189 0.250 . 775 . 77 VAL H H 7.851 0.035 . 776 . 77 VAL HA H 3.907 0.008 . 777 . 77 VAL HB H 1.910 0.003 . 778 . 77 VAL HG1 H 0.795 0.025 . 779 . 77 VAL HG2 H 0.750 0.022 . 780 . 77 VAL CA C 63.538 0.250 . 781 . 77 VAL CB C 32.169 0.250 . 782 . 77 VAL CG1 C 21.056 0.250 . 783 . 77 VAL CG2 C 21.200 0.250 . 784 . 77 VAL N N 119.583 0.250 . 785 . 78 SER H H 8.028 0.025 . 786 . 78 SER HA H 4.308 0.004 . 787 . 78 SER HB2 H 3.866 0.026 . 788 . 78 SER HB3 H 3.866 0.026 . 789 . 78 SER CA C 59.262 0.250 . 790 . 78 SER CB C 63.576 0.250 . 791 . 78 SER N N 117.278 0.250 . 792 . 79 LYS H H 8.097 0.025 . 793 . 79 LYS HA H 4.236 0.023 . 794 . 79 LYS HB2 H 1.837 0.025 . 795 . 79 LYS HB3 H 1.786 0.025 . 796 . 79 LYS HG2 H 1.480 0.025 . 797 . 79 LYS HG3 H 1.404 0.025 . 798 . 79 LYS HD2 H 1.625 0.006 . 799 . 79 LYS HD3 H 1.625 0.006 . 800 . 79 LYS HE2 H 2.943 0.018 . 801 . 79 LYS HE3 H 2.943 0.018 . 802 . 79 LYS CA C 57.094 0.250 . 803 . 79 LYS CB C 32.689 0.250 . 804 . 79 LYS CG C 25.079 0.250 . 805 . 79 LYS CD C 29.191 0.250 . 806 . 79 LYS CE C 42.178 0.250 . 807 . 79 LYS N N 122.509 0.250 . 808 . 80 GLY H H 8.250 0.025 . 809 . 80 GLY HA2 H 3.925 0.025 . 810 . 80 GLY HA3 H 3.925 0.025 . 811 . 80 GLY CA C 45.547 0.250 . 812 . 80 GLY N N 108.848 0.250 . 813 . 81 LYS H H 8.069 0.025 . 814 . 81 LYS HA H 4.290 0.014 . 815 . 81 LYS HB2 H 1.844 0.025 . 816 . 81 LYS HB3 H 1.755 0.015 . 817 . 81 LYS HG2 H 1.440 0.025 . 818 . 81 LYS HG3 H 1.380 0.025 . 819 . 81 LYS HD2 H 1.646 0.015 . 820 . 81 LYS HD3 H 1.646 0.015 . 821 . 81 LYS HE2 H 2.950 0.025 . 822 . 81 LYS HE3 H 2.950 0.025 . 823 . 81 LYS CA C 56.550 0.250 . 824 . 81 LYS CB C 32.910 0.250 . 825 . 81 LYS CG C 24.772 0.250 . 826 . 81 LYS CD C 29.164 0.250 . 827 . 81 LYS CE C 42.182 0.250 . 828 . 81 LYS N N 120.524 0.250 . 829 . 82 GLY H H 8.405 0.025 . 830 . 82 GLY HA2 H 3.920 0.015 . 831 . 82 GLY HA3 H 3.920 0.015 . 832 . 82 GLY CA C 45.359 0.250 . 833 . 82 GLY N N 109.665 0.250 . 834 . 83 LYS H H 8.069 0.025 . 835 . 83 LYS HA H 4.301 0.015 . 836 . 83 LYS HB2 H 1.802 0.025 . 837 . 83 LYS HB3 H 1.696 0.015 . 838 . 83 LYS HG2 H 1.381 0.025 . 839 . 83 LYS HG3 H 1.381 0.025 . 840 . 83 LYS HD2 H 1.631 0.025 . 841 . 83 LYS HD3 H 1.631 0.025 . 842 . 83 LYS HE2 H 2.948 0.025 . 843 . 83 LYS HE3 H 2.948 0.025 . 844 . 83 LYS CA C 56.269 0.250 . 845 . 83 LYS CB C 33.199 0.250 . 846 . 83 LYS CG C 24.838 0.250 . 847 . 83 LYS CD C 29.191 0.250 . 848 . 83 LYS CE C 42.174 0.250 . 849 . 83 LYS N N 121.246 0.250 . 850 . 84 LYS H H 7.982 0.025 . 851 . 84 LYS HA H 4.110 0.015 . 852 . 84 LYS HB2 H 1.768 0.025 . 853 . 84 LYS HB3 H 1.662 0.006 . 854 . 84 LYS HG2 H 1.349 0.032 . 855 . 84 LYS HG3 H 1.349 0.032 . 856 . 84 LYS HD2 H 1.657 0.015 . 857 . 84 LYS HD3 H 1.657 0.015 . 858 . 84 LYS HE2 H 2.933 0.015 . 859 . 84 LYS HE3 H 2.933 0.015 . 860 . 84 LYS CA C 57.751 0.250 . 861 . 84 LYS CB C 33.668 0.274 . 862 . 84 LYS CG C 24.864 0.250 . 863 . 84 LYS CD C 29.213 0.250 . 864 . 84 LYS CE C 42.148 0.250 . 865 . 84 LYS N N 128.132 0.250 . stop_ save_