data_18431 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the mouse Rev1 C-terminal domain ; _BMRB_accession_number 18431 _BMRB_flat_file_name bmr18431.str _Entry_type original _Submission_date 2012-04-30 _Accession_date 2012-04-30 _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 Liu Jiangxin . . 2 Wojtaszek Jessica . . 3 Zhou Pei . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 618 "13C chemical shifts" 363 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-11 update BMRB 'update entry citation' 2012-06-18 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18433 'mouse Rev1 CTD in complex with the RIR of Pol Kappa' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Multifaceted recognition of vertebrate Rev1 by translesion polymerases and .' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22700975 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wojtaszek Jessica . . 2 Liu Jiangxin . . 3 Wang Sanjay . . 4 Xue Su . . 5 Walker Yaohua . . 6 Zhou Graham C. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 26400 _Page_last 26408 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'mouse Rev1 C-terminal domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'mouse Rev1 C-terminal domain' $Rev1 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_Rev1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 11166.953 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; GSGGFRPAAPNLAGAVEFSD VKTLLKEWITTISDPMEEDI LQVVRYCTDLIEEKDLEKLD LVIKYMKRLMQQSVESVWNM AFDFILDNVQVVLQQTYGST LKVT ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLY 4 GLY 5 PHE 6 ARG 7 PRO 8 ALA 9 ALA 10 PRO 11 ASN 12 LEU 13 ALA 14 GLY 15 ALA 16 VAL 17 GLU 18 PHE 19 SER 20 ASP 21 VAL 22 LYS 23 THR 24 LEU 25 LEU 26 LYS 27 GLU 28 TRP 29 ILE 30 THR 31 THR 32 ILE 33 SER 34 ASP 35 PRO 36 MET 37 GLU 38 GLU 39 ASP 40 ILE 41 LEU 42 GLN 43 VAL 44 VAL 45 ARG 46 TYR 47 CYS 48 THR 49 ASP 50 LEU 51 ILE 52 GLU 53 GLU 54 LYS 55 ASP 56 LEU 57 GLU 58 LYS 59 LEU 60 ASP 61 LEU 62 VAL 63 ILE 64 LYS 65 TYR 66 MET 67 LYS 68 ARG 69 LEU 70 MET 71 GLN 72 GLN 73 SER 74 VAL 75 GLU 76 SER 77 VAL 78 TRP 79 ASN 80 MET 81 ALA 82 PHE 83 ASP 84 PHE 85 ILE 86 LEU 87 ASP 88 ASN 89 VAL 90 GLN 91 VAL 92 VAL 93 LEU 94 GLN 95 GLN 96 THR 97 TYR 98 GLY 99 SER 100 THR 101 LEU 102 LYS 103 VAL 104 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 18433 entity_1 99.04 119 98.06 98.06 2.31e-65 PDB 2LSG "Solution Structure Of The Mouse Rev1 C-terminal Domain" 100.00 104 100.00 100.00 8.26e-69 PDB 2LSJ "Solution Structure Of The Mouse Rev1 Ctd In Complex With The Rev1- Interacting Region (rir)of Pol Kappa" 99.04 119 98.06 98.06 2.31e-65 PDB 4FJO "Structure Of The Rev1 Ctd-rev3/7-pol Kappa Rir Complex" 93.27 97 100.00 100.00 3.47e-62 DBJ BAB64933 "deoxycytidyl transferase [Mus musculus]" 99.04 1249 98.06 98.06 3.84e-60 GB AAF23323 "REV1 protein [Mus musculus]" 99.04 1249 98.06 98.06 3.84e-60 GB AAH58093 "REV1 homolog (S. cerevisiae) [Mus musculus]" 99.04 1249 98.06 98.06 3.84e-60 GB EDL14541 "REV1-like (S. cerevisiae) [Mus musculus]" 99.04 1249 98.06 98.06 3.84e-60 GB EGW11994 "DNA repair protein REV1 [Cricetulus griseus]" 95.19 701 96.97 97.98 2.78e-58 GB EHB10584 "DNA repair protein REV1 [Heterocephalus glaber]" 95.19 1252 96.97 98.99 2.14e-57 REF NP_062516 "DNA repair protein REV1 [Mus musculus]" 99.04 1249 98.06 98.06 3.84e-60 REF XP_001490149 "PREDICTED: DNA repair protein REV1 isoform X1 [Equus caballus]" 95.19 1254 97.98 98.99 4.48e-58 REF XP_002709984 "PREDICTED: DNA repair protein REV1 isoform X3 [Oryctolagus cuniculus]" 95.19 1248 96.97 97.98 1.74e-57 REF XP_003503378 "PREDICTED: DNA repair protein REV1 isoform X1 [Cricetulus griseus]" 95.19 1258 96.97 97.98 3.94e-57 REF XP_004669836 "PREDICTED: DNA repair protein REV1 isoform X1 [Jaculus jaculus]" 95.19 1248 97.98 98.99 1.71e-57 SP Q920Q2 "RecName: Full=DNA repair protein REV1; AltName: Full=Rev1-like terminal deoxycytidyl transferase" 99.04 1249 98.06 98.06 3.84e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Rev1 'E. coli' 562 Bacteria . Escherichia coli 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 $Rev1 'recombinant technology' . Escherichia coli . pMAL-C2 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Rev1 . mM 0.9 1 '[U-100% 15N]' 'sodium phosphate' 25 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' DTT 10 mM . . 'natural abundance' PMSF 1 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Rev1 . mM 0.9 1 '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' DTT 10 mM . . 'natural abundance' PMSF 1 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Rev1 1 mM 0.9 1 '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' DTT 10 mM . . 'natural abundance' PMSF 1 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details TALOS+ save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_(HCA)CO(CA)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HCA)CO(CA)NH' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HN(CA)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CB' _Sample_label $sample_2 save_ save_3D_HNCO(CA)CB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO(CA)CB' _Sample_label $sample_2 save_ save_3D_HA(CA)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HA(CA)NH' _Sample_label $sample_2 save_ save_3D_HA(CACO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HA(CACO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_4D_HCCONH_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCCONH TOCSY' _Sample_label $sample_2 save_ save_4D_HCCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCCH-TOCSY' _Sample_label $sample_3 save_ save_4D_13C-HMQC-NOESY-HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-HMQC-NOESY-HSQC' _Sample_label $sample_3 save_ save_4D_13C-HMQC-NOESY-15N-HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-HMQC-NOESY-15N-HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.113 0.012 M pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D (HCA)CO(CA)NH' '3D HNCA' '3D HN(CO)CA' '3D HN(CA)CB' '3D HNCO(CA)CB' '3D HA(CA)NH' '3D HA(CACO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'mouse Rev1 C-terminal domain' _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 3 3 GLY HA2 H 3.977 0.000 . 2 3 3 GLY HA3 H 3.977 0.000 . 3 3 3 GLY CA C 45.388 0.000 . 4 4 4 GLY H H 8.251 0.001 . 5 4 4 GLY HA2 H 3.895 0.012 . 6 4 4 GLY HA3 H 3.895 0.012 . 7 4 4 GLY CA C 44.934 0.054 . 8 4 4 GLY N N 108.668 0.040 . 9 5 5 PHE H H 8.161 0.003 . 10 5 5 PHE HA H 4.561 0.010 . 11 5 5 PHE HB2 H 3.016 0.014 . 12 5 5 PHE HB3 H 3.016 0.014 . 13 5 5 PHE HD1 H 7.190 0.009 . 14 5 5 PHE HD2 H 7.190 0.009 . 15 5 5 PHE HE1 H 7.269 0.011 . 16 5 5 PHE HE2 H 7.269 0.011 . 17 5 5 PHE HZ H 7.235 0.006 . 18 5 5 PHE CA C 57.634 0.032 . 19 5 5 PHE CB C 39.615 0.172 . 20 5 5 PHE CD1 C 131.170 0.068 . 21 5 5 PHE CE1 C 130.867 0.010 . 22 5 5 PHE CZ C 129.159 0.098 . 23 5 5 PHE N N 120.371 0.132 . 24 6 6 ARG H H 8.161 0.001 . 25 6 6 ARG HA H 4.544 0.010 . 26 6 6 ARG HB2 H 1.633 0.009 . 27 6 6 ARG HB3 H 1.753 0.010 . 28 6 6 ARG HG2 H 1.550 0.012 . 29 6 6 ARG HG3 H 1.550 0.012 . 30 6 6 ARG HD2 H 3.155 0.012 . 31 6 6 ARG HD3 H 3.155 0.012 . 32 6 6 ARG CA C 53.393 0.218 . 33 6 6 ARG CB C 30.495 0.086 . 34 6 6 ARG CG C 26.505 0.171 . 35 6 6 ARG CD C 43.162 0.118 . 36 6 6 ARG N N 125.018 0.134 . 37 7 7 PRO HA H 4.298 0.012 . 38 7 7 PRO HB2 H 1.917 0.004 . 39 7 7 PRO HB3 H 2.274 0.010 . 40 7 7 PRO HG2 H 1.957 0.009 . 41 7 7 PRO HG3 H 1.957 0.009 . 42 7 7 PRO HD2 H 3.562 0.009 . 43 7 7 PRO HD3 H 3.562 0.009 . 44 7 7 PRO CA C 62.909 0.112 . 45 7 7 PRO CB C 31.862 0.154 . 46 7 7 PRO CG C 27.039 0.100 . 47 7 7 PRO CD C 50.376 0.043 . 48 8 8 ALA H H 8.273 0.010 . 49 8 8 ALA HA H 4.273 0.013 . 50 8 8 ALA HB H 1.344 0.013 . 51 8 8 ALA CA C 51.803 0.092 . 52 8 8 ALA CB C 19.277 0.052 . 53 8 8 ALA N N 123.694 0.066 . 54 9 9 ALA H H 7.992 0.013 . 55 9 9 ALA HA H 4.549 0.009 . 56 9 9 ALA HB H 1.327 0.010 . 57 9 9 ALA CA C 50.151 0.105 . 58 9 9 ALA CB C 18.185 0.061 . 59 9 9 ALA N N 123.345 0.062 . 60 10 10 PRO HA H 4.299 0.004 . 61 10 10 PRO HB2 H 1.892 0.013 . 62 10 10 PRO HB3 H 2.264 0.008 . 63 10 10 PRO HG2 H 1.942 0.011 . 64 10 10 PRO HG3 H 1.942 0.011 . 65 10 10 PRO HD2 H 3.582 0.008 . 66 10 10 PRO HD3 H 3.714 0.002 . 67 10 10 PRO CA C 62.937 0.155 . 68 10 10 PRO CB C 31.902 0.293 . 69 10 10 PRO CG C 27.127 0.213 . 70 10 10 PRO CD C 50.376 0.341 . 71 11 11 ASN H H 8.467 0.007 . 72 11 11 ASN HA H 4.646 0.015 . 73 11 11 ASN HB2 H 2.757 0.000 . 74 11 11 ASN HB3 H 2.816 0.010 . 75 11 11 ASN CA C 53.077 0.071 . 76 11 11 ASN CB C 38.590 0.062 . 77 11 11 ASN N N 117.877 0.058 . 78 12 12 LEU H H 8.196 0.001 . 79 12 12 LEU HA H 4.290 0.013 . 80 12 12 LEU HB2 H 1.598 0.010 . 81 12 12 LEU HB3 H 1.598 0.010 . 82 12 12 LEU HG H 1.565 0.006 . 83 12 12 LEU HD1 H 0.814 0.010 . 84 12 12 LEU HD2 H 0.868 0.013 . 85 12 12 LEU CA C 55.170 0.135 . 86 12 12 LEU CB C 42.131 0.074 . 87 12 12 LEU CG C 26.870 0.041 . 88 12 12 LEU CD1 C 23.319 0.104 . 89 12 12 LEU CD2 C 24.898 0.121 . 90 12 12 LEU N N 122.874 0.012 . 91 13 13 ALA H H 8.214 0.012 . 92 13 13 ALA HA H 4.243 0.015 . 93 13 13 ALA HB H 1.357 0.012 . 94 13 13 ALA CA C 52.672 0.052 . 95 13 13 ALA CB C 18.923 0.116 . 96 13 13 ALA N N 123.854 0.013 . 97 14 14 GLY H H 8.246 0.016 . 98 14 14 GLY HA2 H 3.885 0.013 . 99 14 14 GLY HA3 H 3.885 0.013 . 100 14 14 GLY CA C 44.989 0.083 . 101 14 14 GLY N N 107.993 0.057 . 102 15 15 ALA H H 8.017 0.018 . 103 15 15 ALA HA H 4.330 0.007 . 104 15 15 ALA HB H 1.263 0.007 . 105 15 15 ALA CA C 52.147 0.134 . 106 15 15 ALA CB C 18.941 0.123 . 107 15 15 ALA N N 123.594 0.055 . 108 16 16 VAL H H 8.060 0.000 . 109 16 16 VAL HA H 4.036 0.012 . 110 16 16 VAL HB H 1.991 0.018 . 111 16 16 VAL HG1 H 0.870 0.006 . 112 16 16 VAL HG2 H 0.804 0.013 . 113 16 16 VAL CA C 62.127 0.102 . 114 16 16 VAL CB C 32.727 0.090 . 115 16 16 VAL CG1 C 20.707 0.131 . 116 16 16 VAL CG2 C 20.775 0.272 . 117 16 16 VAL N N 119.010 0.000 . 118 17 17 GLU H H 8.436 0.003 . 119 17 17 GLU HA H 4.429 0.005 . 120 17 17 GLU HB2 H 2.216 0.009 . 121 17 17 GLU HB3 H 2.216 0.009 . 122 17 17 GLU HG2 H 2.274 0.007 . 123 17 17 GLU HG3 H 2.413 0.000 . 124 17 17 GLU CA C 57.429 0.223 . 125 17 17 GLU CB C 29.421 0.201 . 126 17 17 GLU CG C 36.344 0.113 . 127 17 17 GLU N N 124.211 0.079 . 128 18 18 PHE HA H 4.291 0.010 . 129 18 18 PHE HB2 H 3.047 0.010 . 130 18 18 PHE HB3 H 3.264 0.015 . 131 18 18 PHE HD1 H 7.185 0.011 . 132 18 18 PHE HD2 H 7.185 0.011 . 133 18 18 PHE HE1 H 7.125 0.012 . 134 18 18 PHE HE2 H 7.125 0.012 . 135 18 18 PHE HZ H 6.940 0.008 . 136 18 18 PHE CA C 60.955 0.058 . 137 18 18 PHE CB C 38.464 0.137 . 138 18 18 PHE CD2 C 131.084 0.101 . 139 18 18 PHE CE2 C 130.486 0.034 . 140 18 18 PHE CZ C 128.717 0.067 . 141 19 19 SER H H 8.871 0.009 . 142 19 19 SER HA H 3.659 0.003 . 143 19 19 SER HB2 H 3.827 0.004 . 144 19 19 SER HB3 H 3.827 0.004 . 145 19 19 SER CA C 61.576 0.032 . 146 19 19 SER CB C 61.649 0.077 . 147 19 19 SER N N 112.147 0.037 . 148 20 20 ASP H H 7.019 0.004 . 149 20 20 ASP HA H 4.492 0.009 . 150 20 20 ASP HB2 H 2.699 0.005 . 151 20 20 ASP HB3 H 2.819 0.004 . 152 20 20 ASP CA C 56.696 0.092 . 153 20 20 ASP CB C 40.543 0.110 . 154 20 20 ASP N N 120.916 0.087 . 155 21 21 VAL HA H 3.224 0.008 . 156 21 21 VAL HB H 2.080 0.009 . 157 21 21 VAL HG1 H 0.814 0.005 . 158 21 21 VAL HG2 H 0.823 0.009 . 159 21 21 VAL CA C 66.801 0.058 . 160 21 21 VAL CB C 31.741 0.098 . 161 21 21 VAL CG1 C 20.573 0.037 . 162 21 21 VAL CG2 C 22.505 0.071 . 163 22 22 LYS HA H 3.435 0.011 . 164 22 22 LYS HB2 H 1.026 0.010 . 165 22 22 LYS HB3 H 1.176 0.008 . 166 22 22 LYS HG2 H -0.087 0.006 . 167 22 22 LYS HG3 H 0.314 0.008 . 168 22 22 LYS HD2 H 0.895 0.005 . 169 22 22 LYS HD3 H 0.994 0.007 . 170 22 22 LYS HE2 H 2.155 0.009 . 171 22 22 LYS HE3 H 2.308 0.004 . 172 22 22 LYS CA C 60.282 0.079 . 173 22 22 LYS CB C 31.283 0.148 . 174 22 22 LYS CG C 24.171 0.075 . 175 22 22 LYS CD C 29.498 0.076 . 176 22 22 LYS CE C 40.796 0.057 . 177 23 23 THR H H 7.391 0.004 . 178 23 23 THR HA H 3.796 0.013 . 179 23 23 THR HB H 4.201 0.014 . 180 23 23 THR HG2 H 1.209 0.009 . 181 23 23 THR CA C 66.591 0.182 . 182 23 23 THR CB C 68.361 0.126 . 183 23 23 THR CG2 C 21.629 0.111 . 184 23 23 THR N N 116.224 0.025 . 185 24 24 LEU H H 7.699 0.002 . 186 24 24 LEU HA H 4.022 0.011 . 187 24 24 LEU HB2 H 1.379 0.009 . 188 24 24 LEU HB3 H 1.694 0.011 . 189 24 24 LEU HG H 1.513 0.012 . 190 24 24 LEU HD1 H 0.687 0.011 . 191 24 24 LEU HD2 H 0.742 0.005 . 192 24 24 LEU CA C 57.911 0.094 . 193 24 24 LEU CB C 42.110 0.093 . 194 24 24 LEU CG C 26.028 0.227 . 195 24 24 LEU CD1 C 24.075 0.075 . 196 24 24 LEU CD2 C 25.791 0.036 . 197 25 25 LEU H H 8.331 0.002 . 198 25 25 LEU HA H 4.135 0.017 . 199 25 25 LEU HB2 H 2.183 0.009 . 200 25 25 LEU HB3 H 1.344 0.013 . 201 25 25 LEU HG H 1.840 0.018 . 202 25 25 LEU HD1 H 0.947 0.019 . 203 25 25 LEU HD2 H 0.983 0.013 . 204 25 25 LEU CA C 57.864 0.146 . 205 25 25 LEU CB C 42.653 0.119 . 206 25 25 LEU CG C 26.680 0.024 . 207 25 25 LEU CD1 C 26.701 0.096 . 208 25 25 LEU CD2 C 23.160 0.087 . 209 25 25 LEU N N 118.389 0.072 . 210 26 26 LYS H H 8.464 0.007 . 211 26 26 LYS HA H 3.833 0.015 . 212 26 26 LYS HB2 H 1.984 0.011 . 213 26 26 LYS HB3 H 2.256 0.011 . 214 26 26 LYS HG2 H 1.349 0.006 . 215 26 26 LYS HG3 H 1.349 0.006 . 216 26 26 LYS HD2 H 1.655 0.005 . 217 26 26 LYS HD3 H 1.718 0.002 . 218 26 26 LYS HE2 H 2.935 0.003 . 219 26 26 LYS HE3 H 2.935 0.003 . 220 26 26 LYS CA C 60.095 0.138 . 221 26 26 LYS CB C 31.623 0.132 . 222 26 26 LYS CG C 25.051 0.055 . 223 26 26 LYS CD C 29.321 0.003 . 224 26 26 LYS CE C 41.681 0.109 . 225 26 26 LYS N N 118.433 0.047 . 226 27 27 GLU H H 8.246 0.013 . 227 27 27 GLU HA H 3.945 0.015 . 228 27 27 GLU HB2 H 2.124 0.015 . 229 27 27 GLU HB3 H 2.124 0.015 . 230 27 27 GLU HG2 H 2.290 0.007 . 231 27 27 GLU HG3 H 2.375 0.007 . 232 27 27 GLU CA C 59.509 0.101 . 233 27 27 GLU CB C 29.199 0.128 . 234 27 27 GLU CG C 36.106 0.110 . 235 27 27 GLU N N 120.838 0.047 . 236 28 28 TRP H H 8.143 0.008 . 237 28 28 TRP HA H 4.597 0.015 . 238 28 28 TRP HB2 H 3.554 0.015 . 239 28 28 TRP HB3 H 3.239 0.011 . 240 28 28 TRP HD1 H 7.342 0.011 . 241 28 28 TRP HE1 H 10.715 0.006 . 242 28 28 TRP HE3 H 7.487 0.008 . 243 28 28 TRP HZ2 H 7.322 0.008 . 244 28 28 TRP HZ3 H 6.902 0.012 . 245 28 28 TRP HH2 H 7.012 0.010 . 246 28 28 TRP CA C 59.443 0.060 . 247 28 28 TRP CB C 29.083 0.155 . 248 28 28 TRP CD1 C 125.819 0.106 . 249 28 28 TRP CE3 C 120.084 0.000 . 250 28 28 TRP CZ2 C 113.641 0.037 . 251 28 28 TRP CZ3 C 120.247 0.031 . 252 28 28 TRP CH2 C 122.625 0.159 . 253 28 28 TRP N N 122.200 0.082 . 254 28 28 TRP NE1 N 129.885 0.011 . 255 29 29 ILE H H 7.999 0.006 . 256 29 29 ILE HA H 2.742 0.012 . 257 29 29 ILE HB H 1.105 0.010 . 258 29 29 ILE HG12 H -0.350 0.009 . 259 29 29 ILE HG13 H 1.104 0.011 . 260 29 29 ILE HG2 H -0.232 0.009 . 261 29 29 ILE HD1 H 0.466 0.013 . 262 29 29 ILE CA C 62.759 0.052 . 263 29 29 ILE CB C 37.992 0.132 . 264 29 29 ILE CG1 C 29.063 0.169 . 265 29 29 ILE CG2 C 16.580 0.136 . 266 29 29 ILE CD1 C 15.771 0.140 . 267 29 29 ILE N N 114.954 0.044 . 268 30 30 THR H H 7.622 0.011 . 269 30 30 THR HA H 4.117 0.011 . 270 30 30 THR HB H 4.278 0.013 . 271 30 30 THR HG2 H 1.210 0.016 . 272 30 30 THR CA C 63.447 0.097 . 273 30 30 THR CB C 70.045 0.146 . 274 30 30 THR CG2 C 21.307 0.107 . 275 30 30 THR N N 106.869 0.101 . 276 31 31 THR H H 7.588 0.009 . 277 31 31 THR HA H 4.503 0.011 . 278 31 31 THR HB H 4.338 0.012 . 279 31 31 THR HG2 H 1.323 0.018 . 280 31 31 THR CA C 63.231 0.155 . 281 31 31 THR CB C 70.556 0.160 . 282 31 31 THR CG2 C 21.167 0.108 . 283 31 31 THR N N 111.890 0.061 . 284 32 32 ILE H H 7.929 0.008 . 285 32 32 ILE HA H 4.499 0.013 . 286 32 32 ILE HB H 2.457 0.013 . 287 32 32 ILE HG12 H 1.658 0.014 . 288 32 32 ILE HG13 H 1.658 0.014 . 289 32 32 ILE HG2 H 0.890 0.012 . 290 32 32 ILE HD1 H 0.882 0.014 . 291 32 32 ILE CA C 59.426 0.119 . 292 32 32 ILE CB C 37.378 0.111 . 293 32 32 ILE CG1 C 27.292 0.112 . 294 32 32 ILE CG2 C 17.621 0.108 . 295 32 32 ILE CD1 C 11.550 0.128 . 296 32 32 ILE N N 123.663 0.055 . 297 33 33 SER H H 8.418 0.008 . 298 33 33 SER HA H 4.523 0.012 . 299 33 33 SER HB2 H 3.894 0.008 . 300 33 33 SER HB3 H 4.163 0.006 . 301 33 33 SER CA C 59.189 0.165 . 302 33 33 SER CB C 63.838 0.112 . 303 33 33 SER N N 119.544 0.095 . 304 34 34 ASP H H 7.730 0.000 . 305 34 34 ASP HA H 4.821 0.007 . 306 34 34 ASP HB2 H 2.371 0.003 . 307 34 34 ASP HB3 H 2.490 0.004 . 308 34 34 ASP CA C 51.168 0.161 . 309 34 34 ASP CB C 41.139 0.061 . 310 35 35 PRO HA H 4.167 0.016 . 311 35 35 PRO HB2 H 1.403 0.008 . 312 35 35 PRO HB3 H 1.403 0.008 . 313 35 35 PRO HG2 H -0.199 0.001 . 314 35 35 PRO HG3 H 1.164 0.006 . 315 35 35 PRO HD2 H 2.164 0.003 . 316 35 35 PRO HD3 H 3.096 0.005 . 317 35 35 PRO CA C 62.085 0.076 . 318 35 35 PRO CB C 31.767 0.033 . 319 35 35 PRO CG C 25.575 0.042 . 320 35 35 PRO CD C 49.781 0.203 . 321 36 36 MET H H 9.165 0.021 . 322 36 36 MET HA H 4.565 0.014 . 323 36 36 MET HB2 H 2.654 0.007 . 324 36 36 MET HB3 H 2.842 0.008 . 325 36 36 MET HG2 H 2.116 0.011 . 326 36 36 MET HG3 H 2.306 0.010 . 327 36 36 MET HE H 2.128 0.006 . 328 36 36 MET CA C 53.867 0.110 . 329 36 36 MET CB C 32.411 0.090 . 330 36 36 MET CG C 33.910 0.207 . 331 36 36 MET CE C 16.899 0.000 . 332 36 36 MET N N 121.309 0.079 . 333 37 37 GLU H H 9.034 0.010 . 334 37 37 GLU HA H 3.744 0.013 . 335 37 37 GLU HB2 H 1.935 0.008 . 336 37 37 GLU HB3 H 2.029 0.010 . 337 37 37 GLU HG2 H 2.290 0.008 . 338 37 37 GLU HG3 H 2.118 0.010 . 339 37 37 GLU CA C 60.307 0.110 . 340 37 37 GLU CB C 29.448 0.192 . 341 37 37 GLU CG C 36.247 0.149 . 342 37 37 GLU N N 125.284 0.008 . 343 38 38 GLU H H 9.356 0.014 . 344 38 38 GLU HA H 4.003 0.019 . 345 38 38 GLU HB2 H 2.141 0.010 . 346 38 38 GLU HB3 H 1.988 0.003 . 347 38 38 GLU HG2 H 2.081 0.002 . 348 38 38 GLU HG3 H 2.278 0.009 . 349 38 38 GLU CA C 59.588 0.128 . 350 38 38 GLU CB C 29.280 0.180 . 351 38 38 GLU CG C 33.811 0.096 . 352 38 38 GLU N N 116.000 0.000 . 353 39 39 ASP H H 7.169 0.014 . 354 39 39 ASP HA H 4.493 0.016 . 355 39 39 ASP HB2 H 2.531 0.011 . 356 39 39 ASP HB3 H 3.000 0.012 . 357 39 39 ASP CA C 57.231 0.095 . 358 39 39 ASP CB C 41.226 0.134 . 359 39 39 ASP N N 118.974 0.124 . 360 40 40 ILE H H 7.766 0.012 . 361 40 40 ILE HA H 3.845 0.015 . 362 40 40 ILE HB H 2.089 0.017 . 363 40 40 ILE HG12 H 1.157 0.017 . 364 40 40 ILE HG13 H 1.802 0.011 . 365 40 40 ILE HG2 H 1.072 0.013 . 366 40 40 ILE HD1 H 0.664 0.010 . 367 40 40 ILE CA C 65.345 0.132 . 368 40 40 ILE CB C 37.500 0.072 . 369 40 40 ILE CG1 C 29.119 0.046 . 370 40 40 ILE CG2 C 18.356 0.079 . 371 40 40 ILE CD1 C 12.788 0.127 . 372 40 40 ILE N N 120.269 0.017 . 373 41 41 LEU H H 8.726 0.008 . 374 41 41 LEU HA H 4.131 0.017 . 375 41 41 LEU HB2 H 1.554 0.013 . 376 41 41 LEU HB3 H 1.928 0.013 . 377 41 41 LEU HG H 1.868 0.016 . 378 41 41 LEU HD1 H 0.950 0.011 . 379 41 41 LEU HD2 H 1.015 0.014 . 380 41 41 LEU CA C 57.835 0.091 . 381 41 41 LEU CB C 40.819 0.064 . 382 41 41 LEU CG C 27.026 0.150 . 383 41 41 LEU CD1 C 25.008 0.103 . 384 41 41 LEU CD2 C 22.226 0.138 . 385 41 41 LEU N N 118.715 0.070 . 386 42 42 GLN H H 7.768 0.009 . 387 42 42 GLN HA H 4.177 0.013 . 388 42 42 GLN HB2 H 2.205 0.010 . 389 42 42 GLN HB3 H 2.371 0.011 . 390 42 42 GLN HG2 H 2.436 0.012 . 391 42 42 GLN HG3 H 2.635 0.010 . 392 42 42 GLN HE21 H 6.853 0.001 . 393 42 42 GLN HE22 H 7.374 0.008 . 394 42 42 GLN CA C 59.241 0.073 . 395 42 42 GLN CB C 28.518 0.115 . 396 42 42 GLN CG C 34.303 0.189 . 397 42 42 GLN N N 119.539 0.029 . 398 42 42 GLN NE2 N 112.126 0.077 . 399 43 43 VAL H H 7.712 0.004 . 400 43 43 VAL HA H 3.787 0.015 . 401 43 43 VAL HB H 2.583 0.012 . 402 43 43 VAL HG1 H 1.066 0.017 . 403 43 43 VAL HG2 H 1.179 0.016 . 404 43 43 VAL CA C 66.760 0.248 . 405 43 43 VAL CB C 31.423 0.155 . 406 43 43 VAL CG1 C 23.045 0.186 . 407 43 43 VAL CG2 C 22.539 0.317 . 408 43 43 VAL N N 121.194 0.038 . 409 44 44 VAL H H 8.232 0.012 . 410 44 44 VAL HA H 3.422 0.014 . 411 44 44 VAL HB H 2.395 0.010 . 412 44 44 VAL HG1 H 0.871 0.009 . 413 44 44 VAL HG2 H 1.216 0.014 . 414 44 44 VAL CA C 67.910 0.164 . 415 44 44 VAL CB C 31.392 0.084 . 416 44 44 VAL CG1 C 21.585 0.222 . 417 44 44 VAL CG2 C 24.511 0.085 . 418 44 44 VAL N N 120.876 0.049 . 419 45 45 ARG H H 8.489 0.014 . 420 45 45 ARG HA H 4.148 0.010 . 421 45 45 ARG HB2 H 1.979 0.007 . 422 45 45 ARG HB3 H 2.080 0.008 . 423 45 45 ARG HG2 H 1.764 0.011 . 424 45 45 ARG HG3 H 1.807 0.005 . 425 45 45 ARG HD2 H 3.248 0.006 . 426 45 45 ARG HD3 H 3.284 0.004 . 427 45 45 ARG CA C 58.593 0.194 . 428 45 45 ARG CB C 29.608 0.128 . 429 45 45 ARG CG C 26.913 0.119 . 430 45 45 ARG CD C 42.990 0.111 . 431 45 45 ARG N N 120.934 0.048 . 432 46 46 TYR H H 7.870 0.013 . 433 46 46 TYR HA H 4.547 0.017 . 434 46 46 TYR HB2 H 3.215 0.009 . 435 46 46 TYR HB3 H 3.309 0.010 . 436 46 46 TYR HD1 H 6.996 0.013 . 437 46 46 TYR HD2 H 6.996 0.013 . 438 46 46 TYR HE1 H 6.568 0.010 . 439 46 46 TYR HE2 H 6.568 0.010 . 440 46 46 TYR CA C 60.926 0.067 . 441 46 46 TYR CB C 38.447 0.116 . 442 46 46 TYR CD1 C 132.419 0.101 . 443 46 46 TYR CE1 C 116.840 0.077 . 444 46 46 TYR N N 120.548 0.038 . 445 47 47 CYS H H 8.109 0.017 . 446 47 47 CYS HA H 3.738 0.010 . 447 47 47 CYS HB2 H 2.410 0.010 . 448 47 47 CYS HB3 H 3.209 0.011 . 449 47 47 CYS CA C 64.313 0.055 . 450 47 47 CYS CB C 27.744 0.118 . 451 47 47 CYS N N 115.132 0.041 . 452 48 48 THR H H 8.776 0.009 . 453 48 48 THR HA H 3.877 0.016 . 454 48 48 THR HB H 4.476 0.010 . 455 48 48 THR HG2 H 1.229 0.017 . 456 48 48 THR CA C 66.755 0.082 . 457 48 48 THR CB C 67.593 0.071 . 458 48 48 THR CG2 C 21.198 0.140 . 459 48 48 THR N N 114.153 0.044 . 460 49 49 ASP H H 8.697 0.006 . 461 49 49 ASP HA H 4.425 0.010 . 462 49 49 ASP HB2 H 2.537 0.009 . 463 49 49 ASP HB3 H 3.136 0.014 . 464 49 49 ASP CA C 57.688 0.133 . 465 49 49 ASP CB C 39.249 0.232 . 466 49 49 ASP N N 126.528 0.040 . 467 50 50 LEU HA H 3.924 0.009 . 468 50 50 LEU HB2 H 2.129 0.002 . 469 50 50 LEU HB3 H 1.272 0.006 . 470 50 50 LEU HG H 1.355 0.004 . 471 50 50 LEU HD1 H 0.540 0.006 . 472 50 50 LEU HD2 H 0.787 0.007 . 473 50 50 LEU CA C 58.157 0.043 . 474 50 50 LEU CB C 41.408 0.058 . 475 50 50 LEU CG C 25.554 0.004 . 476 50 50 LEU CD1 C 25.288 0.102 . 477 50 50 LEU CD2 C 22.764 0.070 . 478 51 51 ILE H H 7.639 0.013 . 479 51 51 ILE HA H 3.417 0.020 . 480 51 51 ILE HB H 2.152 0.005 . 481 51 51 ILE HG12 H 0.740 0.006 . 482 51 51 ILE HG13 H 2.057 0.004 . 483 51 51 ILE HG2 H 0.947 0.006 . 484 51 51 ILE HD1 H 0.849 0.006 . 485 51 51 ILE CA C 66.261 0.097 . 486 51 51 ILE CB C 37.691 0.073 . 487 51 51 ILE CG1 C 30.720 0.055 . 488 51 51 ILE CG2 C 17.874 0.102 . 489 51 51 ILE CD1 C 15.064 0.131 . 490 51 51 ILE N N 118.832 0.081 . 491 52 52 GLU H H 8.506 0.009 . 492 52 52 GLU HA H 4.001 0.013 . 493 52 52 GLU HB2 H 2.123 0.006 . 494 52 52 GLU HB3 H 2.192 0.012 . 495 52 52 GLU HG2 H 2.280 0.005 . 496 52 52 GLU HG3 H 2.475 0.008 . 497 52 52 GLU CA C 59.592 0.079 . 498 52 52 GLU CB C 29.068 0.108 . 499 52 52 GLU CG C 36.300 0.165 . 500 52 52 GLU N N 123.247 0.032 . 501 53 53 GLU H H 7.716 0.012 . 502 53 53 GLU HA H 4.294 0.017 . 503 53 53 GLU HB2 H 2.257 0.011 . 504 53 53 GLU HB3 H 1.973 0.010 . 505 53 53 GLU HG2 H 2.226 0.004 . 506 53 53 GLU HG3 H 2.383 0.007 . 507 53 53 GLU CA C 55.907 0.233 . 508 53 53 GLU CB C 29.710 0.204 . 509 53 53 GLU CG C 36.207 0.077 . 510 53 53 GLU N N 116.384 0.031 . 511 54 54 LYS H H 8.089 0.014 . 512 54 54 LYS HA H 3.662 0.007 . 513 54 54 LYS HB2 H 2.080 0.010 . 514 54 54 LYS HB3 H 2.172 0.010 . 515 54 54 LYS HG2 H 1.458 0.008 . 516 54 54 LYS HG3 H 1.268 0.007 . 517 54 54 LYS HD2 H 1.647 0.003 . 518 54 54 LYS HD3 H 1.731 0.004 . 519 54 54 LYS HE2 H 2.842 0.005 . 520 54 54 LYS HE3 H 2.924 0.011 . 521 54 54 LYS CA C 57.278 0.084 . 522 54 54 LYS CB C 29.785 0.109 . 523 54 54 LYS CG C 26.033 0.116 . 524 54 54 LYS CD C 29.469 0.012 . 525 54 54 LYS CE C 41.945 0.105 . 526 54 54 LYS N N 116.934 0.076 . 527 55 55 ASP H H 8.497 0.012 . 528 55 55 ASP HA H 5.058 0.008 . 529 55 55 ASP HB2 H 3.038 0.011 . 530 55 55 ASP HB3 H 2.237 0.011 . 531 55 55 ASP CA C 51.306 0.095 . 532 55 55 ASP CB C 38.856 0.197 . 533 55 55 ASP N N 122.549 0.034 . 534 56 56 LEU H H 7.578 0.009 . 535 56 56 LEU HA H 3.901 0.011 . 536 56 56 LEU HB2 H 1.431 0.014 . 537 56 56 LEU HB3 H 1.703 0.005 . 538 56 56 LEU HG H 1.465 0.008 . 539 56 56 LEU HD1 H 0.632 0.014 . 540 56 56 LEU HD2 H 0.619 0.017 . 541 56 56 LEU CA C 56.528 0.075 . 542 56 56 LEU CB C 40.034 0.094 . 543 56 56 LEU CG C 27.359 0.112 . 544 56 56 LEU CD1 C 22.394 0.074 . 545 56 56 LEU CD2 C 24.588 0.054 . 546 56 56 LEU N N 119.627 0.033 . 547 57 57 GLU H H 8.614 0.016 . 548 57 57 GLU HA H 4.041 0.020 . 549 57 57 GLU HB2 H 1.939 0.006 . 550 57 57 GLU HB3 H 2.035 0.010 . 551 57 57 GLU HG2 H 2.167 0.007 . 552 57 57 GLU HG3 H 2.282 0.012 . 553 57 57 GLU CA C 59.321 0.138 . 554 57 57 GLU CB C 29.229 0.100 . 555 57 57 GLU CG C 36.372 0.133 . 556 57 57 GLU N N 121.433 0.039 . 557 58 58 LYS H H 7.527 0.005 . 558 58 58 LYS HA H 3.760 0.015 . 559 58 58 LYS HB2 H 1.546 0.005 . 560 58 58 LYS HB3 H 1.789 0.009 . 561 58 58 LYS HG2 H 1.288 0.011 . 562 58 58 LYS HG3 H 1.362 0.002 . 563 58 58 LYS HD2 H 1.640 0.007 . 564 58 58 LYS HD3 H 1.640 0.007 . 565 58 58 LYS HE2 H 2.989 0.007 . 566 58 58 LYS HE3 H 2.989 0.007 . 567 58 58 LYS CA C 59.273 0.168 . 568 58 58 LYS CB C 32.370 0.043 . 569 58 58 LYS CG C 25.485 0.120 . 570 58 58 LYS CD C 29.009 0.068 . 571 58 58 LYS CE C 41.239 0.210 . 572 58 58 LYS N N 119.832 0.082 . 573 59 59 LEU H H 7.570 0.006 . 574 59 59 LEU HA H 3.912 0.014 . 575 59 59 LEU HB2 H 1.327 0.015 . 576 59 59 LEU HB3 H 1.977 0.009 . 577 59 59 LEU HD1 H 0.868 0.014 . 578 59 59 LEU HD2 H 0.968 0.017 . 579 59 59 LEU CA C 57.865 0.078 . 580 59 59 LEU CB C 41.382 0.115 . 581 59 59 LEU CD1 C 26.456 0.120 . 582 59 59 LEU CD2 C 23.154 0.079 . 583 59 59 LEU N N 117.844 0.030 . 584 60 60 ASP H H 7.849 0.018 . 585 60 60 ASP HA H 4.273 0.016 . 586 60 60 ASP HB2 H 2.717 0.014 . 587 60 60 ASP HB3 H 2.717 0.014 . 588 60 60 ASP CA C 57.695 0.188 . 589 60 60 ASP CB C 42.074 0.067 . 590 60 60 ASP N N 117.630 0.039 . 591 61 61 LEU H H 7.484 0.014 . 592 61 61 LEU HA H 3.924 0.019 . 593 61 61 LEU HB2 H 0.962 0.007 . 594 61 61 LEU HB3 H 1.628 0.013 . 595 61 61 LEU HG H 1.740 0.016 . 596 61 61 LEU HD1 H 0.571 0.019 . 597 61 61 LEU HD2 H 0.714 0.017 . 598 61 61 LEU CA C 57.886 0.099 . 599 61 61 LEU CB C 41.825 0.080 . 600 61 61 LEU CG C 26.103 0.121 . 601 61 61 LEU CD1 C 25.297 0.177 . 602 61 61 LEU CD2 C 22.454 0.093 . 603 61 61 LEU N N 116.500 0.000 . 604 62 62 VAL H H 8.682 0.008 . 605 62 62 VAL HA H 3.963 0.013 . 606 62 62 VAL HB H 2.479 0.015 . 607 62 62 VAL HG1 H 1.245 0.016 . 608 62 62 VAL HG2 H 1.326 0.014 . 609 62 62 VAL CA C 66.843 0.107 . 610 62 62 VAL CB C 31.954 0.069 . 611 62 62 VAL CG1 C 21.118 0.148 . 612 62 62 VAL CG2 C 24.090 0.098 . 613 62 62 VAL N N 120.681 0.005 . 614 63 63 ILE H H 8.824 0.016 . 615 63 63 ILE HA H 3.995 0.017 . 616 63 63 ILE HB H 2.323 0.013 . 617 63 63 ILE HG12 H 1.538 0.007 . 618 63 63 ILE HG13 H 1.647 0.014 . 619 63 63 ILE HG2 H 1.068 0.018 . 620 63 63 ILE HD1 H 0.830 0.012 . 621 63 63 ILE CA C 63.777 0.079 . 622 63 63 ILE CB C 35.707 0.125 . 623 63 63 ILE CG1 C 27.882 0.014 . 624 63 63 ILE CG2 C 17.635 0.088 . 625 63 63 ILE CD1 C 10.375 0.089 . 626 63 63 ILE N N 122.448 0.070 . 627 64 64 LYS H H 8.368 0.006 . 628 64 64 LYS HA H 3.889 0.009 . 629 64 64 LYS HB2 H 1.876 0.011 . 630 64 64 LYS HB3 H 1.960 0.011 . 631 64 64 LYS HG2 H 1.463 0.011 . 632 64 64 LYS HG3 H 1.731 0.012 . 633 64 64 LYS HD2 H 1.642 0.014 . 634 64 64 LYS HD3 H 1.642 0.014 . 635 64 64 LYS HE2 H 2.985 0.019 . 636 64 64 LYS HE3 H 2.985 0.019 . 637 64 64 LYS CA C 60.416 0.177 . 638 64 64 LYS CB C 32.563 0.084 . 639 64 64 LYS CG C 27.122 0.159 . 640 64 64 LYS CD C 28.833 0.123 . 641 64 64 LYS CE C 41.618 0.267 . 642 64 64 LYS N N 118.898 0.046 . 643 65 65 TYR H H 8.200 0.013 . 644 65 65 TYR HA H 4.330 0.014 . 645 65 65 TYR HB2 H 3.108 0.014 . 646 65 65 TYR HB3 H 3.466 0.018 . 647 65 65 TYR HD1 H 7.042 0.014 . 648 65 65 TYR HD2 H 7.042 0.014 . 649 65 65 TYR HE1 H 6.843 0.016 . 650 65 65 TYR HE2 H 6.843 0.016 . 651 65 65 TYR CA C 61.779 0.112 . 652 65 65 TYR CB C 38.898 0.079 . 653 65 65 TYR CD2 C 131.492 0.097 . 654 65 65 TYR CE2 C 118.796 0.133 . 655 65 65 TYR N N 121.217 0.053 . 656 66 66 MET H H 8.681 0.011 . 657 66 66 MET HA H 3.682 0.014 . 658 66 66 MET HB2 H 2.680 0.013 . 659 66 66 MET HB3 H 2.355 0.012 . 660 66 66 MET HG2 H 2.371 0.016 . 661 66 66 MET HG3 H 3.258 0.015 . 662 66 66 MET HE H 2.120 0.014 . 663 66 66 MET CA C 60.444 0.209 . 664 66 66 MET CB C 33.627 0.135 . 665 66 66 MET CG C 33.627 0.124 . 666 66 66 MET CE C 16.805 0.129 . 667 66 66 MET N N 116.741 0.080 . 668 67 67 LYS H H 8.563 0.007 . 669 67 67 LYS HA H 2.637 0.012 . 670 67 67 LYS HB2 H 1.643 0.015 . 671 67 67 LYS HB3 H 1.643 0.015 . 672 67 67 LYS HG2 H 0.583 0.011 . 673 67 67 LYS HG3 H 0.934 0.013 . 674 67 67 LYS HD2 H 1.497 0.011 . 675 67 67 LYS HD3 H 1.753 0.016 . 676 67 67 LYS HE2 H 2.887 0.012 . 677 67 67 LYS HE3 H 2.887 0.012 . 678 67 67 LYS CA C 59.949 0.196 . 679 67 67 LYS CB C 32.596 0.175 . 680 67 67 LYS CG C 24.452 0.105 . 681 67 67 LYS CD C 29.355 0.101 . 682 67 67 LYS CE C 41.817 0.171 . 683 67 67 LYS N N 119.826 0.039 . 684 68 68 ARG H H 7.117 0.011 . 685 68 68 ARG HA H 3.859 0.012 . 686 68 68 ARG HB2 H 1.804 0.017 . 687 68 68 ARG HB3 H 1.804 0.017 . 688 68 68 ARG HG2 H 1.613 0.013 . 689 68 68 ARG HG3 H 1.459 0.015 . 690 68 68 ARG HD2 H 3.138 0.012 . 691 68 68 ARG HD3 H 3.138 0.012 . 692 68 68 ARG CA C 58.254 0.126 . 693 68 68 ARG CB C 29.605 0.196 . 694 68 68 ARG CG C 26.832 0.298 . 695 68 68 ARG CD C 43.208 0.159 . 696 68 68 ARG N N 116.343 0.078 . 697 69 69 LEU H H 7.360 0.014 . 698 69 69 LEU HA H 3.847 0.009 . 699 69 69 LEU HB2 H 1.061 0.015 . 700 69 69 LEU HB3 H 1.360 0.017 . 701 69 69 LEU HG H 1.162 0.015 . 702 69 69 LEU HD1 H 0.455 0.019 . 703 69 69 LEU HD2 H 0.539 0.012 . 704 69 69 LEU CA C 56.861 0.081 . 705 69 69 LEU CB C 42.950 0.096 . 706 69 69 LEU CG C 26.742 0.119 . 707 69 69 LEU CD1 C 25.603 0.069 . 708 69 69 LEU CD2 C 22.574 0.082 . 709 69 69 LEU N N 116.573 0.080 . 710 70 70 MET H H 8.769 0.012 . 711 70 70 MET HA H 3.823 0.016 . 712 70 70 MET HB2 H 2.380 0.015 . 713 70 70 MET HB3 H 1.967 0.012 . 714 70 70 MET HG2 H 2.363 0.013 . 715 70 70 MET HG3 H 2.812 0.019 . 716 70 70 MET HE H 2.251 0.012 . 717 70 70 MET CA C 59.195 0.074 . 718 70 70 MET CB C 32.315 0.079 . 719 70 70 MET CG C 35.277 0.235 . 720 70 70 MET CE C 18.966 0.094 . 721 70 70 MET N N 115.874 0.039 . 722 71 71 GLN H H 7.522 0.013 . 723 71 71 GLN HA H 4.416 0.014 . 724 71 71 GLN HB2 H 1.970 0.016 . 725 71 71 GLN HB3 H 1.970 0.016 . 726 71 71 GLN HG2 H 2.262 0.013 . 727 71 71 GLN HG3 H 2.262 0.013 . 728 71 71 GLN HE21 H 6.926 0.010 . 729 71 71 GLN HE22 H 7.733 0.003 . 730 71 71 GLN CA C 56.527 0.193 . 731 71 71 GLN CB C 27.446 0.245 . 732 71 71 GLN CG C 34.053 0.151 . 733 71 71 GLN N N 114.286 0.049 . 734 71 71 GLN NE2 N 112.886 0.005 . 735 72 72 GLN H H 7.279 0.006 . 736 72 72 GLN HA H 4.198 0.012 . 737 72 72 GLN HB2 H 2.083 0.010 . 738 72 72 GLN HB3 H 2.083 0.010 . 739 72 72 GLN HG2 H 2.382 0.015 . 740 72 72 GLN HG3 H 2.382 0.015 . 741 72 72 GLN CA C 56.549 0.069 . 742 72 72 GLN CB C 28.824 0.084 . 743 72 72 GLN CG C 33.784 0.119 . 744 72 72 GLN N N 117.645 0.033 . 745 73 73 SER H H 7.588 0.007 . 746 73 73 SER HA H 4.504 0.016 . 747 73 73 SER HB2 H 3.863 0.013 . 748 73 73 SER HB3 H 3.863 0.013 . 749 73 73 SER CA C 57.600 0.137 . 750 73 73 SER CB C 63.542 0.118 . 751 73 73 SER N N 113.600 0.015 . 752 74 74 VAL H H 8.300 0.007 . 753 74 74 VAL HA H 4.136 0.012 . 754 74 74 VAL HB H 2.229 0.011 . 755 74 74 VAL HG1 H 0.974 0.020 . 756 74 74 VAL HG2 H 1.003 0.020 . 757 74 74 VAL CA C 62.985 0.134 . 758 74 74 VAL CB C 31.797 0.212 . 759 74 74 VAL CG1 C 19.826 0.051 . 760 74 74 VAL CG2 C 20.964 0.076 . 761 74 74 VAL N N 121.652 0.029 . 762 75 75 GLU H H 8.486 0.013 . 763 75 75 GLU HA H 4.415 0.012 . 764 75 75 GLU HB2 H 2.184 0.017 . 765 75 75 GLU HB3 H 2.069 0.012 . 766 75 75 GLU HG2 H 2.335 0.016 . 767 75 75 GLU HG3 H 2.335 0.016 . 768 75 75 GLU CA C 56.061 0.154 . 769 75 75 GLU CB C 29.153 0.182 . 770 75 75 GLU CG C 35.823 0.029 . 771 75 75 GLU N N 120.481 0.010 . 772 76 76 SER H H 8.142 0.000 . 773 76 76 SER HA H 4.498 0.011 . 774 76 76 SER HB2 H 4.000 0.001 . 775 76 76 SER HB3 H 4.159 0.005 . 776 76 76 SER CA C 59.426 0.175 . 777 76 76 SER CB C 64.071 0.021 . 778 77 77 VAL H H 8.750 0.004 . 779 77 77 VAL HA H 4.036 0.019 . 780 77 77 VAL HB H 2.028 0.012 . 781 77 77 VAL HG1 H 0.760 0.022 . 782 77 77 VAL HG2 H 0.837 0.012 . 783 77 77 VAL CA C 64.600 0.121 . 784 77 77 VAL CB C 30.843 0.165 . 785 77 77 VAL CG1 C 20.766 0.143 . 786 77 77 VAL CG2 C 20.943 0.227 . 787 77 77 VAL N N 122.712 0.029 . 788 78 78 TRP H H 7.837 0.011 . 789 78 78 TRP HA H 4.507 0.019 . 790 78 78 TRP HB2 H 3.225 0.018 . 791 78 78 TRP HB3 H 3.332 0.017 . 792 78 78 TRP HD1 H 7.312 0.016 . 793 78 78 TRP HE1 H 9.990 0.002 . 794 78 78 TRP HE3 H 7.484 0.010 . 795 78 78 TRP HZ2 H 7.049 0.013 . 796 78 78 TRP HZ3 H 5.909 0.008 . 797 78 78 TRP HH2 H 5.170 0.008 . 798 78 78 TRP CA C 59.753 0.117 . 799 78 78 TRP CB C 29.332 0.091 . 800 78 78 TRP CD1 C 126.022 0.089 . 801 78 78 TRP CE3 C 118.392 0.067 . 802 78 78 TRP CZ2 C 115.004 0.019 . 803 78 78 TRP CH2 C 124.125 0.000 . 804 78 78 TRP N N 121.247 0.050 . 805 78 78 TRP NE1 N 129.193 0.016 . 806 79 79 ASN H H 7.856 0.009 . 807 79 79 ASN HA H 4.382 0.014 . 808 79 79 ASN HB2 H 3.018 0.018 . 809 79 79 ASN HB3 H 3.018 0.018 . 810 79 79 ASN HD21 H 7.640 0.009 . 811 79 79 ASN HD22 H 7.182 0.015 . 812 79 79 ASN CA C 57.406 0.159 . 813 79 79 ASN CB C 38.813 0.125 . 814 79 79 ASN N N 119.032 0.084 . 815 79 79 ASN ND2 N 113.439 0.054 . 816 80 80 MET H H 7.765 0.009 . 817 80 80 MET HA H 4.383 0.013 . 818 80 80 MET HB2 H 2.186 0.017 . 819 80 80 MET HB3 H 2.728 0.003 . 820 80 80 MET HG2 H 2.667 0.010 . 821 80 80 MET HG3 H 2.762 0.014 . 822 80 80 MET CA C 58.111 0.079 . 823 80 80 MET CB C 32.350 0.119 . 824 80 80 MET CG C 32.130 0.107 . 825 80 80 MET N N 117.280 0.037 . 826 81 81 ALA H H 8.019 0.017 . 827 81 81 ALA HA H 4.220 0.014 . 828 81 81 ALA HB H 1.553 0.018 . 829 81 81 ALA CA C 54.997 0.145 . 830 81 81 ALA CB C 17.615 0.065 . 831 81 81 ALA N N 123.582 0.057 . 832 82 82 PHE H H 8.455 0.013 . 833 82 82 PHE HA H 4.201 0.017 . 834 82 82 PHE HB2 H 3.552 0.017 . 835 82 82 PHE HB3 H 3.187 0.018 . 836 82 82 PHE HD1 H 7.442 0.013 . 837 82 82 PHE HD2 H 7.442 0.013 . 838 82 82 PHE HE1 H 7.422 0.016 . 839 82 82 PHE HE2 H 7.422 0.016 . 840 82 82 PHE HZ H 7.098 0.016 . 841 82 82 PHE CA C 62.679 0.099 . 842 82 82 PHE CB C 38.078 0.088 . 843 82 82 PHE CD2 C 131.230 0.185 . 844 82 82 PHE CE2 C 130.642 0.174 . 845 82 82 PHE CZ C 128.835 0.101 . 846 82 82 PHE N N 117.853 0.077 . 847 83 83 ASP H H 7.615 0.019 . 848 83 83 ASP HA H 4.250 0.012 . 849 83 83 ASP HB2 H 2.756 0.010 . 850 83 83 ASP HB3 H 2.756 0.010 . 851 83 83 ASP CA C 57.602 0.114 . 852 83 83 ASP CB C 40.117 0.008 . 853 83 83 ASP N N 118.244 0.038 . 854 84 84 PHE H H 7.849 0.008 . 855 84 84 PHE HA H 4.319 0.016 . 856 84 84 PHE HB2 H 3.266 0.011 . 857 84 84 PHE HB3 H 3.381 0.016 . 858 84 84 PHE HD1 H 7.170 0.018 . 859 84 84 PHE HD2 H 7.170 0.018 . 860 84 84 PHE HE1 H 7.261 0.019 . 861 84 84 PHE HE2 H 7.261 0.019 . 862 84 84 PHE HZ H 7.338 0.003 . 863 84 84 PHE CA C 61.110 0.169 . 864 84 84 PHE CB C 39.225 0.096 . 865 84 84 PHE CD2 C 132.080 0.111 . 866 84 84 PHE CE2 C 130.800 0.071 . 867 84 84 PHE CZ C 129.722 0.000 . 868 84 84 PHE N N 120.090 0.083 . 869 85 85 ILE H H 8.687 0.012 . 870 85 85 ILE HA H 3.372 0.015 . 871 85 85 ILE HB H 1.950 0.013 . 872 85 85 ILE HG12 H 2.185 0.014 . 873 85 85 ILE HG13 H 1.047 0.018 . 874 85 85 ILE HG2 H 0.831 0.011 . 875 85 85 ILE HD1 H 1.191 0.015 . 876 85 85 ILE CA C 65.864 0.077 . 877 85 85 ILE CB C 38.422 0.141 . 878 85 85 ILE CG1 C 30.134 0.155 . 879 85 85 ILE CG2 C 16.828 0.184 . 880 85 85 ILE CD1 C 14.394 0.074 . 881 85 85 ILE N N 122.915 0.044 . 882 86 86 LEU H H 8.682 0.005 . 883 86 86 LEU HA H 3.715 0.016 . 884 86 86 LEU HB2 H 0.954 0.009 . 885 86 86 LEU HB3 H 1.564 0.012 . 886 86 86 LEU HG H 1.550 0.012 . 887 86 86 LEU HD1 H 0.864 0.020 . 888 86 86 LEU HD2 H 0.923 0.019 . 889 86 86 LEU CA C 57.875 0.045 . 890 86 86 LEU CB C 40.602 0.134 . 891 86 86 LEU CG C 26.561 0.084 . 892 86 86 LEU CD1 C 23.672 0.196 . 893 86 86 LEU CD2 C 25.411 0.130 . 894 86 86 LEU N N 119.481 0.021 . 895 87 87 ASP H H 8.301 0.012 . 896 87 87 ASP HA H 4.255 0.009 . 897 87 87 ASP HB2 H 2.723 0.009 . 898 87 87 ASP HB3 H 2.488 0.014 . 899 87 87 ASP CA C 57.604 0.232 . 900 87 87 ASP CB C 40.580 0.077 . 901 87 87 ASP N N 118.290 0.039 . 902 88 88 ASN H H 7.421 0.014 . 903 88 88 ASN HA H 4.139 0.014 . 904 88 88 ASN HB2 H 2.261 0.016 . 905 88 88 ASN HB3 H 2.602 0.012 . 906 88 88 ASN HD21 H 6.695 0.013 . 907 88 88 ASN HD22 H 5.481 0.009 . 908 88 88 ASN CA C 57.067 0.099 . 909 88 88 ASN CB C 39.734 0.091 . 910 88 88 ASN N N 115.606 0.084 . 911 88 88 ASN ND2 N 112.511 0.015 . 912 89 89 VAL H H 8.367 0.012 . 913 89 89 VAL HA H 3.421 0.014 . 914 89 89 VAL HB H 2.273 0.011 . 915 89 89 VAL HG1 H 0.918 0.020 . 916 89 89 VAL HG2 H 1.073 0.011 . 917 89 89 VAL CA C 66.777 0.130 . 918 89 89 VAL CB C 31.592 0.201 . 919 89 89 VAL CG1 C 21.633 0.095 . 920 89 89 VAL CG2 C 23.692 0.107 . 921 89 89 VAL N N 120.092 0.066 . 922 90 90 GLN H H 8.780 0.012 . 923 90 90 GLN HA H 4.427 0.021 . 924 90 90 GLN HB2 H 2.202 0.020 . 925 90 90 GLN HB3 H 2.069 0.017 . 926 90 90 GLN HG2 H 2.451 0.008 . 927 90 90 GLN HG3 H 2.521 0.009 . 928 90 90 GLN HE21 H 7.302 0.007 . 929 90 90 GLN HE22 H 7.145 0.008 . 930 90 90 GLN CA C 58.918 0.174 . 931 90 90 GLN CB C 28.471 0.080 . 932 90 90 GLN CG C 33.050 0.072 . 933 90 90 GLN N N 118.315 0.055 . 934 90 90 GLN NE2 N 110.301 0.003 . 935 91 91 VAL H H 7.640 0.015 . 936 91 91 VAL HA H 3.720 0.012 . 937 91 91 VAL HB H 2.106 0.013 . 938 91 91 VAL HG1 H 0.886 0.015 . 939 91 91 VAL HG2 H 1.042 0.014 . 940 91 91 VAL CA C 66.303 0.126 . 941 91 91 VAL CB C 31.641 0.075 . 942 91 91 VAL CG1 C 20.909 0.124 . 943 91 91 VAL CG2 C 22.587 0.220 . 944 91 91 VAL N N 118.757 0.055 . 945 92 92 VAL H H 7.382 0.012 . 946 92 92 VAL HA H 3.728 0.017 . 947 92 92 VAL HB H 2.073 0.020 . 948 92 92 VAL HG1 H 1.012 0.010 . 949 92 92 VAL HG2 H 1.039 0.010 . 950 92 92 VAL CA C 66.270 0.090 . 951 92 92 VAL CB C 31.354 0.162 . 952 92 92 VAL CG1 C 22.183 0.039 . 953 92 92 VAL CG2 C 22.400 0.163 . 954 92 92 VAL N N 120.289 0.027 . 955 93 93 LEU H H 8.813 0.007 . 956 93 93 LEU HA H 4.038 0.019 . 957 93 93 LEU HB2 H 1.855 0.013 . 958 93 93 LEU HB3 H 1.892 0.004 . 959 93 93 LEU HG H 1.782 0.009 . 960 93 93 LEU HD1 H 0.824 0.021 . 961 93 93 LEU HD2 H 0.862 0.014 . 962 93 93 LEU CA C 58.777 0.142 . 963 93 93 LEU CB C 41.790 0.080 . 964 93 93 LEU CG C 26.596 0.117 . 965 93 93 LEU CD1 C 24.745 0.131 . 966 93 93 LEU CD2 C 26.325 0.118 . 967 93 93 LEU N N 123.817 0.038 . 968 94 94 GLN H H 8.469 0.009 . 969 94 94 GLN HA H 3.990 0.005 . 970 94 94 GLN HB2 H 2.138 0.009 . 971 94 94 GLN HB3 H 2.138 0.009 . 972 94 94 GLN HG2 H 2.353 0.006 . 973 94 94 GLN HG3 H 2.435 0.002 . 974 94 94 GLN HE21 H 6.705 0.012 . 975 94 94 GLN HE22 H 7.402 0.007 . 976 94 94 GLN CA C 58.977 0.085 . 977 94 94 GLN CB C 28.270 0.111 . 978 94 94 GLN CG C 33.709 0.059 . 979 94 94 GLN N N 119.660 0.126 . 980 94 94 GLN NE2 N 111.321 0.015 . 981 95 95 GLN H H 8.088 0.010 . 982 95 95 GLN HA H 4.068 0.012 . 983 95 95 GLN HB2 H 2.220 0.016 . 984 95 95 GLN HB3 H 2.126 0.018 . 985 95 95 GLN HG2 H 2.554 0.018 . 986 95 95 GLN HG3 H 2.429 0.015 . 987 95 95 GLN HE21 H 6.747 0.007 . 988 95 95 GLN HE22 H 7.376 0.007 . 989 95 95 GLN CA C 57.991 0.087 . 990 95 95 GLN CB C 28.548 0.081 . 991 95 95 GLN CG C 33.651 0.158 . 992 95 95 GLN N N 117.593 0.045 . 993 95 95 GLN NE2 N 111.132 0.043 . 994 96 96 THR H H 7.970 0.005 . 995 96 96 THR HA H 4.003 0.011 . 996 96 96 THR HB H 3.774 0.018 . 997 96 96 THR HG2 H 0.649 0.010 . 998 96 96 THR CA C 64.857 0.091 . 999 96 96 THR CB C 69.618 0.236 . 1000 96 96 THR CG2 C 20.666 0.186 . 1001 96 96 THR N N 113.065 0.070 . 1002 97 97 TYR H H 8.438 0.007 . 1003 97 97 TYR HA H 4.717 0.014 . 1004 97 97 TYR HB2 H 2.767 0.014 . 1005 97 97 TYR HB3 H 3.275 0.023 . 1006 97 97 TYR HD1 H 7.166 0.014 . 1007 97 97 TYR HD2 H 7.166 0.014 . 1008 97 97 TYR HE1 H 6.818 0.012 . 1009 97 97 TYR HE2 H 6.818 0.012 . 1010 97 97 TYR CA C 58.312 0.165 . 1011 97 97 TYR CB C 40.223 0.094 . 1012 97 97 TYR CD2 C 132.361 0.107 . 1013 97 97 TYR CE2 C 117.827 0.060 . 1014 97 97 TYR N N 118.178 0.067 . 1015 98 98 GLY H H 8.014 0.009 . 1016 98 98 GLY HA2 H 3.963 0.002 . 1017 98 98 GLY HA3 H 4.090 0.026 . 1018 98 98 GLY CA C 45.908 0.115 . 1019 98 98 GLY N N 109.735 0.081 . 1020 99 99 SER H H 7.666 0.008 . 1021 99 99 SER HA H 4.642 0.011 . 1022 99 99 SER HB2 H 3.757 0.013 . 1023 99 99 SER HB3 H 3.808 0.013 . 1024 99 99 SER CA C 57.226 0.135 . 1025 99 99 SER CB C 64.294 0.167 . 1026 99 99 SER N N 114.137 0.025 . 1027 100 100 THR H H 7.899 0.005 . 1028 100 100 THR HA H 4.424 0.013 . 1029 100 100 THR HB H 4.240 0.010 . 1030 100 100 THR HG2 H 1.183 0.013 . 1031 100 100 THR CA C 60.964 0.117 . 1032 100 100 THR CB C 70.303 0.077 . 1033 100 100 THR CG2 C 21.637 0.216 . 1034 100 100 THR N N 110.514 0.048 . 1035 101 101 LEU H H 8.847 0.009 . 1036 101 101 LEU HA H 4.313 0.009 . 1037 101 101 LEU HB2 H 1.490 0.010 . 1038 101 101 LEU HB3 H 1.490 0.010 . 1039 101 101 LEU HG H 1.511 0.017 . 1040 101 101 LEU HD1 H 0.770 0.014 . 1041 101 101 LEU HD2 H 0.805 0.019 . 1042 101 101 LEU CA C 54.930 0.160 . 1043 101 101 LEU CB C 42.501 0.314 . 1044 101 101 LEU CG C 26.524 0.105 . 1045 101 101 LEU CD1 C 23.707 0.263 . 1046 101 101 LEU CD2 C 24.936 0.172 . 1047 101 101 LEU N N 124.047 0.078 . 1048 102 102 LYS H H 8.578 0.011 . 1049 102 102 LYS HA H 4.415 0.013 . 1050 102 102 LYS HB2 H 1.725 0.017 . 1051 102 102 LYS HB3 H 1.810 0.011 . 1052 102 102 LYS HG2 H 0.750 0.000 . 1053 102 102 LYS HG3 H 1.358 0.013 . 1054 102 102 LYS HD2 H 1.614 0.022 . 1055 102 102 LYS HD3 H 1.614 0.022 . 1056 102 102 LYS HE2 H 2.949 0.014 . 1057 102 102 LYS HE3 H 2.949 0.014 . 1058 102 102 LYS CA C 55.588 0.085 . 1059 102 102 LYS CB C 32.596 0.084 . 1060 102 102 LYS CG C 24.635 0.151 . 1061 102 102 LYS CD C 28.963 0.076 . 1062 102 102 LYS CE C 41.977 0.119 . 1063 102 102 LYS N N 124.883 0.031 . 1064 103 103 VAL H H 8.348 0.009 . 1065 103 103 VAL HA H 4.237 0.021 . 1066 103 103 VAL HB H 2.125 0.018 . 1067 103 103 VAL HG1 H 0.920 0.016 . 1068 103 103 VAL HG2 H 0.934 0.013 . 1069 103 103 VAL CA C 61.956 0.129 . 1070 103 103 VAL CB C 32.747 0.108 . 1071 103 103 VAL CG1 C 20.487 0.120 . 1072 103 103 VAL CG2 C 21.475 0.088 . 1073 103 103 VAL N N 122.753 0.036 . 1074 104 104 THR H H 7.716 0.008 . 1075 104 104 THR HA H 4.146 0.009 . 1076 104 104 THR HB H 4.214 0.013 . 1077 104 104 THR HG2 H 1.148 0.022 . 1078 104 104 THR CA C 62.514 0.274 . 1079 104 104 THR CB C 70.677 0.156 . 1080 104 104 THR CG2 C 21.932 0.112 . 1081 104 104 THR N N 122.264 0.050 . stop_ save_