data_18433 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the mouse Rev1 CTD in complex with the Rev1-interacting Region (RIR)of Pol Kappa ; _BMRB_accession_number 18433 _BMRB_flat_file_name bmr18433.str _Entry_type original _Submission_date 2012-05-01 _Accession_date 2012-05-01 _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 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 796 "13C chemical shifts" 460 "15N chemical shifts" 132 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-08 update BMRB 'update entry citation' 2012-06-18 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18431 'mouse Rev1 C-terminal domain' 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 CTD in complex with the RIR of Pol Kappa' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'mouse Rev1 CTD' $Rev1_CTD 'RIR of Pol Kappa' $RIR 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_CTD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 11166.953 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; GSGGGAQDLSSLLPGQSSCF RPAAPNLAGAVEFSDVKTLL KEWITTISDPMEEDILQVVR YCTDLIEEKDLEKLDLVIKY MKRLMQQSVESVWNMAFDFI LDNVQVVLQQTYGSTLKVT ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLY 4 GLY 5 GLY 6 ALA 7 GLN 8 ASP 9 LEU 10 SER 11 SER 12 LEU 13 LEU 14 PRO 15 GLY 16 GLN 17 SER 18 SER 19 CYS 20 PHE 21 ARG 22 PRO 23 ALA 24 ALA 25 PRO 26 ASN 27 LEU 28 ALA 29 GLY 30 ALA 31 VAL 32 GLU 33 PHE 34 SER 35 ASP 36 VAL 37 LYS 38 THR 39 LEU 40 LEU 41 LYS 42 GLU 43 TRP 44 ILE 45 THR 46 THR 47 ILE 48 SER 49 ASP 50 PRO 51 MET 52 GLU 53 GLU 54 ASP 55 ILE 56 LEU 57 GLN 58 VAL 59 VAL 60 ARG 61 TYR 62 CYS 63 THR 64 ASP 65 LEU 66 ILE 67 GLU 68 GLU 69 LYS 70 ASP 71 LEU 72 GLU 73 LYS 74 LEU 75 ASP 76 LEU 77 VAL 78 ILE 79 LYS 80 TYR 81 MET 82 LYS 83 ARG 84 LEU 85 MET 86 GLN 87 GLN 88 SER 89 VAL 90 GLU 91 SER 92 VAL 93 TRP 94 ASN 95 MET 96 ALA 97 PHE 98 ASP 99 PHE 100 ILE 101 LEU 102 ASP 103 ASN 104 VAL 105 GLN 106 VAL 107 VAL 108 LEU 109 GLN 110 GLN 111 THR 112 TYR 113 GLY 114 SER 115 THR 116 LEU 117 LYS 118 VAL 119 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 18431 entity 86.55 104 98.06 98.06 2.65e-65 PDB 2LSG "Solution Structure Of The Mouse Rev1 C-terminal Domain" 86.55 104 98.06 98.06 2.65e-65 PDB 2LSJ "Solution Structure Of The Mouse Rev1 Ctd In Complex With The Rev1- Interacting Region (rir)of Pol Kappa" 100.00 119 100.00 100.00 2.86e-80 PDB 4FJO "Structure Of The Rev1 Ctd-rev3/7-pol Kappa Rir Complex" 81.51 97 100.00 100.00 3.54e-62 DBJ BAB64933 "deoxycytidyl transferase [Mus musculus]" 100.00 1249 97.48 97.48 2.30e-70 GB AAF23323 "REV1 protein [Mus musculus]" 100.00 1249 97.48 97.48 2.25e-70 GB AAH58093 "REV1 homolog (S. cerevisiae) [Mus musculus]" 100.00 1249 97.48 97.48 2.30e-70 GB EDL14541 "REV1-like (S. cerevisiae) [Mus musculus]" 100.00 1249 97.48 97.48 2.30e-70 REF NP_062516 "DNA repair protein REV1 [Mus musculus]" 100.00 1249 97.48 97.48 2.30e-70 REF XP_006496216 "PREDICTED: DNA repair protein REV1 isoform X2 [Mus musculus]" 100.00 1306 97.48 97.48 2.36e-70 REF XP_006496217 "PREDICTED: DNA repair protein REV1 isoform X3 [Mus musculus]" 100.00 1305 97.48 97.48 2.28e-70 REF XP_006496218 "PREDICTED: DNA repair protein REV1 isoform X4 [Mus musculus]" 100.00 1296 97.48 97.48 2.29e-70 REF XP_006496219 "PREDICTED: DNA repair protein REV1 isoform X5 [Mus musculus]" 100.00 1264 97.48 97.48 3.34e-70 SP Q920Q2 "RecName: Full=DNA repair protein REV1; AltName: Full=Rev1-like terminal deoxycytidyl transferase" 100.00 1249 97.48 97.48 2.30e-70 stop_ save_ save_RIR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 1747.002 _Mol_thiol_state . _Details . _Residue_count 25 _Mol_residue_sequence ; SHMSHKKSFFDKKRSERISN CQDTS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 201 SER 2 202 HIS 3 203 MET 4 204 SER 5 205 HIS 6 206 LYS 7 207 LYS 8 208 SER 9 209 PHE 10 210 PHE 11 211 ASP 12 212 LYS 13 213 LYS 14 214 ARG 15 215 SER 16 216 GLU 17 217 ARG 18 218 ILE 19 219 SER 20 220 ASN 21 221 CYS 22 222 GLN 23 223 ASP 24 224 THR 25 225 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LSJ "Solution Structure Of The Mouse Rev1 Ctd In Complex With The Rev1- Interacting Region (rir)of Pol Kappa" 100.00 25 100.00 100.00 1.04e-07 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_CTD 'E. coli' 562 Bacteria . Escherichia coli $RIR '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_CTD 'recombinant technology' . Escherichia coli . pMAL-C2 $RIR 'recombinant technology' . Escherichia coli . pET15b 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_CTD . mM 0.7 1 '[U-100% 15N]' $RIR . mM 0.7 1 '[U-100% 15N]' 'sodium phosphate' 25 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' DTT 10 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_CTD . mM 0.7 1 '[U-100% 13C; U-100% 15N]' $RIR . mM 0.7 1 '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' DTT 10 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_CTD . mM 0.7 1 '[U-100% 13C; U-100% 15N]' $RIR . mM 0.7 1 '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' DTT 10 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_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_ ######################### # 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_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HN(CA)CB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CB' _Sample_label $sample_2 save_ save_3D_HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_2 save_ save_3D_HA(CA)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HA(CA)NH' _Sample_label $sample_2 save_ save_3D_HA(CACO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HA(CACO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_(HCA)CO(CA)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HCA)CO(CA)NH' _Sample_label $sample_2 save_ save_4D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCCH-TOCSY' _Sample_label $sample_3 save_ save_4D_HCCONH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCCONH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_4D_13C-HMQC-NOESY-15N-HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-HMQC-NOESY-15N-HSQC' _Sample_label $sample_2 save_ save_4D_13C-HMQC-NOESY-13C-HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-HMQC-NOESY-13C-HSQC' _Sample_label $sample_3 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' 0.1 . M pH 7 . pH pressure 1 . atm temperature 310 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCA' '3D HN(CO)CA' '3D HN(CA)CB' '3D HN(COCA)CB' '3D HA(CA)NH' '3D HA(CACO)NH' '3D HNCO' '3D (HCA)CO(CA)NH' '4D HCCH-TOCSY' '4D HCCONH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'mouse Rev1 CTD' _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 5 5 GLY H H 8.286 0.006 . 2 5 5 GLY HA2 H 3.962 0.004 . 3 5 5 GLY HA3 H 3.962 0.004 . 4 5 5 GLY CA C 45.182 0.016 . 5 5 5 GLY N N 108.925 0.041 . 6 6 6 ALA H H 8.189 0.006 . 7 6 6 ALA HA H 4.280 0.005 . 8 6 6 ALA HB H 1.368 0.007 . 9 6 6 ALA CA C 52.520 0.141 . 10 6 6 ALA CB C 19.156 0.036 . 11 6 6 ALA N N 123.712 0.024 . 12 7 7 GLN H H 8.298 0.005 . 13 7 7 GLN HA H 4.297 0.005 . 14 7 7 GLN HB2 H 1.964 0.000 . 15 7 7 GLN HB3 H 2.097 0.000 . 16 7 7 GLN HG2 H 2.368 0.006 . 17 7 7 GLN HG3 H 2.368 0.006 . 18 7 7 GLN CA C 55.798 0.061 . 19 7 7 GLN CB C 29.678 0.022 . 20 7 7 GLN CG C 36.130 0.000 . 21 7 7 GLN N N 118.944 0.023 . 22 8 8 ASP H H 8.238 0.005 . 23 8 8 ASP HA H 4.598 0.004 . 24 8 8 ASP HB2 H 2.605 0.007 . 25 8 8 ASP HB3 H 2.736 0.002 . 26 8 8 ASP CA C 54.144 0.079 . 27 8 8 ASP CB C 41.233 0.024 . 28 8 8 ASP N N 121.339 0.007 . 29 9 9 LEU H H 8.268 0.005 . 30 9 9 LEU HA H 4.294 0.007 . 31 9 9 LEU HB2 H 1.621 0.009 . 32 9 9 LEU HB3 H 1.621 0.009 . 33 9 9 LEU CA C 55.650 0.058 . 34 9 9 LEU CB C 41.984 0.115 . 35 9 9 LEU N N 123.500 0.010 . 36 10 10 SER H H 8.301 0.005 . 37 10 10 SER HA H 4.318 0.008 . 38 10 10 SER HB2 H 3.887 0.006 . 39 10 10 SER HB3 H 3.887 0.006 . 40 10 10 SER CA C 59.535 0.114 . 41 10 10 SER CB C 63.309 0.001 . 42 10 10 SER N N 115.706 0.006 . 43 11 11 SER H H 8.019 0.005 . 44 11 11 SER HA H 4.413 0.007 . 45 11 11 SER HB2 H 3.854 0.001 . 46 11 11 SER HB3 H 3.854 0.001 . 47 11 11 SER CA C 58.523 0.063 . 48 11 11 SER CB C 63.577 0.000 . 49 11 11 SER N N 116.763 0.013 . 50 12 12 LEU H H 7.862 0.003 . 51 12 12 LEU HA H 4.316 0.010 . 52 12 12 LEU HB2 H 1.561 0.007 . 53 12 12 LEU HB3 H 1.606 0.005 . 54 12 12 LEU HG H 1.611 0.009 . 55 12 12 LEU HD1 H 0.820 0.009 . 56 12 12 LEU HD2 H 0.882 0.004 . 57 12 12 LEU CA C 55.265 0.120 . 58 12 12 LEU CB C 42.244 0.061 . 59 12 12 LEU CG C 26.891 0.132 . 60 12 12 LEU CD1 C 23.340 0.068 . 61 12 12 LEU CD2 C 24.972 0.108 . 62 12 12 LEU N N 122.926 0.018 . 63 13 13 LEU H H 7.980 0.003 . 64 13 13 LEU HA H 4.587 0.006 . 65 13 13 LEU HB2 H 1.528 0.007 . 66 13 13 LEU HB3 H 1.566 0.002 . 67 13 13 LEU HG H 1.642 0.005 . 68 13 13 LEU HD1 H 0.874 0.006 . 69 13 13 LEU HD2 H 0.898 0.009 . 70 13 13 LEU CA C 52.882 0.046 . 71 13 13 LEU CB C 41.508 0.068 . 72 13 13 LEU CG C 26.921 0.044 . 73 13 13 LEU CD1 C 23.220 0.051 . 74 13 13 LEU CD2 C 25.262 0.048 . 75 13 13 LEU N N 123.305 0.009 . 76 14 14 PRO HA H 4.366 0.006 . 77 14 14 PRO HB2 H 1.900 0.004 . 78 14 14 PRO HB3 H 2.265 0.004 . 79 14 14 PRO HG2 H 1.988 0.003 . 80 14 14 PRO HG3 H 2.046 0.001 . 81 14 14 PRO HD2 H 3.610 0.011 . 82 14 14 PRO HD3 H 3.800 0.006 . 83 14 14 PRO CA C 63.559 0.079 . 84 14 14 PRO CB C 31.877 0.066 . 85 14 14 PRO CG C 27.511 0.035 . 86 14 14 PRO CD C 50.531 0.028 . 87 15 15 GLY H H 8.437 0.006 . 88 15 15 GLY HA2 H 3.906 0.006 . 89 15 15 GLY HA3 H 3.906 0.006 . 90 15 15 GLY CA C 45.382 0.018 . 91 15 15 GLY N N 109.337 0.019 . 92 16 16 GLN H H 8.077 0.006 . 93 16 16 GLN HA H 4.371 0.010 . 94 16 16 GLN HB2 H 2.006 0.015 . 95 16 16 GLN HB3 H 2.122 0.007 . 96 16 16 GLN HG2 H 2.326 0.006 . 97 16 16 GLN HG3 H 2.326 0.006 . 98 16 16 GLN CA C 55.896 0.041 . 99 16 16 GLN CB C 29.474 0.019 . 100 16 16 GLN CG C 33.977 0.076 . 101 16 16 GLN N N 119.531 0.015 . 102 19 19 CYS HA H 4.442 0.003 . 103 19 19 CYS HB2 H 2.805 0.003 . 104 19 19 CYS HB3 H 2.805 0.003 . 105 19 19 CYS CA C 58.332 0.045 . 106 19 19 CYS CB C 27.880 0.014 . 107 20 20 PHE H H 8.169 0.005 . 108 20 20 PHE HA H 4.590 0.003 . 109 20 20 PHE HB2 H 3.011 0.010 . 110 20 20 PHE HB3 H 3.051 0.008 . 111 20 20 PHE HD1 H 7.204 0.004 . 112 20 20 PHE HD2 H 7.204 0.004 . 113 20 20 PHE HE1 H 7.297 0.008 . 114 20 20 PHE HE2 H 7.297 0.008 . 115 20 20 PHE CA C 57.643 0.077 . 116 20 20 PHE CB C 39.533 0.064 . 117 20 20 PHE CD1 C 131.783 0.045 . 118 20 20 PHE CE1 C 131.445 0.145 . 119 20 20 PHE N N 122.585 0.001 . 120 21 21 ARG H H 8.003 0.004 . 121 21 21 ARG HA H 4.544 0.005 . 122 21 21 ARG HB2 H 1.624 0.007 . 123 21 21 ARG HB3 H 1.745 0.006 . 124 21 21 ARG HG2 H 1.555 0.005 . 125 21 21 ARG HG3 H 1.555 0.005 . 126 21 21 ARG HD2 H 3.153 0.004 . 127 21 21 ARG HD3 H 3.153 0.004 . 128 21 21 ARG CA C 53.265 0.060 . 129 21 21 ARG CB C 30.684 0.032 . 130 21 21 ARG CG C 26.647 0.022 . 131 21 21 ARG CD C 43.163 0.033 . 132 21 21 ARG N N 124.420 0.019 . 133 22 22 PRO HA H 4.293 0.007 . 134 22 22 PRO HB2 H 1.879 0.008 . 135 22 22 PRO HB3 H 2.259 0.006 . 136 22 22 PRO HG2 H 1.932 0.011 . 137 22 22 PRO HG3 H 1.932 0.011 . 138 22 22 PRO HD2 H 3.542 0.004 . 139 22 22 PRO HD3 H 3.542 0.004 . 140 22 22 PRO CA C 63.011 0.144 . 141 22 22 PRO CB C 31.999 0.076 . 142 22 22 PRO CG C 27.142 0.058 . 143 22 22 PRO CD C 50.512 0.067 . 144 23 23 ALA H H 8.179 0.017 . 145 23 23 ALA HA H 4.265 0.004 . 146 23 23 ALA HB H 1.318 0.004 . 147 23 23 ALA CA C 51.909 0.075 . 148 23 23 ALA CB C 19.256 0.054 . 149 23 23 ALA N N 123.726 0.051 . 150 24 24 ALA H H 7.820 0.013 . 151 24 24 ALA HA H 4.544 0.010 . 152 24 24 ALA HB H 1.310 0.005 . 153 24 24 ALA CA C 50.311 0.049 . 154 24 24 ALA CB C 18.597 0.087 . 155 24 24 ALA N N 123.308 0.007 . 156 25 25 PRO HA H 4.638 0.005 . 157 25 25 PRO HB2 H 1.904 0.006 . 158 25 25 PRO HB3 H 2.146 0.004 . 159 25 25 PRO HG2 H 1.794 0.006 . 160 25 25 PRO HG3 H 2.000 0.004 . 161 25 25 PRO HD2 H 3.566 0.010 . 162 25 25 PRO HD3 H 3.862 0.014 . 163 25 25 PRO CA C 63.251 0.022 . 164 25 25 PRO CB C 31.862 0.052 . 165 25 25 PRO CG C 28.165 0.026 . 166 25 25 PRO CD C 50.392 0.079 . 167 26 26 ASN H H 9.079 0.015 . 168 26 26 ASN HA H 5.227 0.011 . 169 26 26 ASN HB2 H 1.689 0.007 . 170 26 26 ASN HB3 H 2.443 0.006 . 171 26 26 ASN HD21 H 6.962 0.008 . 172 26 26 ASN HD22 H 7.471 0.009 . 173 26 26 ASN CA C 52.623 0.050 . 174 26 26 ASN CB C 44.139 0.086 . 175 26 26 ASN N N 120.016 0.014 . 176 26 26 ASN ND2 N 115.228 0.012 . 177 27 27 LEU H H 8.098 0.012 . 178 27 27 LEU HA H 4.237 0.006 . 179 27 27 LEU HB2 H -0.054 0.005 . 180 27 27 LEU HB3 H 1.213 0.007 . 181 27 27 LEU HG H 0.643 0.009 . 182 27 27 LEU HD1 H -0.067 0.007 . 183 27 27 LEU HD2 H 0.362 0.006 . 184 27 27 LEU CA C 52.303 0.155 . 185 27 27 LEU CB C 42.817 0.111 . 186 27 27 LEU CG C 27.091 0.067 . 187 27 27 LEU CD1 C 21.698 0.050 . 188 27 27 LEU CD2 C 26.372 0.089 . 189 27 27 LEU N N 123.375 0.047 . 190 28 28 ALA H H 9.215 0.011 . 191 28 28 ALA HA H 3.674 0.006 . 192 28 28 ALA HB H 1.486 0.007 . 193 28 28 ALA CA C 52.381 0.055 . 194 28 28 ALA CB C 18.929 0.048 . 195 28 28 ALA N N 126.889 0.007 . 196 29 29 GLY H H 7.943 0.014 . 197 29 29 GLY HA2 H 3.257 0.009 . 198 29 29 GLY HA3 H 4.167 0.006 . 199 29 29 GLY CA C 44.838 0.049 . 200 29 29 GLY N N 102.532 0.034 . 201 30 30 ALA H H 8.040 0.013 . 202 30 30 ALA HA H 4.251 0.006 . 203 30 30 ALA HB H 1.267 0.012 . 204 30 30 ALA CA C 52.148 0.097 . 205 30 30 ALA CB C 19.434 0.133 . 206 30 30 ALA N N 125.002 0.010 . 207 31 31 VAL H H 8.415 0.009 . 208 31 31 VAL HA H 4.268 0.009 . 209 31 31 VAL HB H 1.894 0.005 . 210 31 31 VAL HG1 H 0.885 0.010 . 211 31 31 VAL HG2 H 0.870 0.009 . 212 31 31 VAL CA C 62.397 0.032 . 213 31 31 VAL CB C 34.958 0.032 . 214 31 31 VAL CG1 C 21.096 0.094 . 215 31 31 VAL CG2 C 20.945 0.086 . 216 31 31 VAL N N 119.492 0.086 . 217 32 32 GLU H H 8.757 0.010 . 218 32 32 GLU HA H 4.274 0.005 . 219 32 32 GLU HB2 H 1.992 0.009 . 220 32 32 GLU HB3 H 2.256 0.007 . 221 32 32 GLU HG2 H 2.389 0.007 . 222 32 32 GLU HG3 H 2.491 0.006 . 223 32 32 GLU CA C 56.196 0.058 . 224 32 32 GLU CB C 29.339 0.097 . 225 32 32 GLU CG C 36.101 0.028 . 226 32 32 GLU N N 122.142 0.052 . 227 33 33 PHE HA H 4.255 0.006 . 228 33 33 PHE HB2 H 3.052 0.013 . 229 33 33 PHE HB3 H 3.236 0.005 . 230 33 33 PHE HD1 H 7.187 0.008 . 231 33 33 PHE HD2 H 7.187 0.008 . 232 33 33 PHE HE1 H 7.125 0.006 . 233 33 33 PHE HE2 H 7.125 0.006 . 234 33 33 PHE HZ H 6.949 0.004 . 235 33 33 PHE CA C 61.336 0.156 . 236 33 33 PHE CB C 38.644 0.077 . 237 33 33 PHE CD1 C 131.499 0.024 . 238 33 33 PHE CE1 C 130.932 0.132 . 239 33 33 PHE CZ C 129.432 0.115 . 240 34 34 SER H H 8.902 0.006 . 241 34 34 SER HA H 3.652 0.009 . 242 34 34 SER HB2 H 3.839 0.005 . 243 34 34 SER HB3 H 3.839 0.005 . 244 34 34 SER CA C 61.642 0.029 . 245 34 34 SER CB C 61.807 0.034 . 246 34 34 SER N N 112.028 0.016 . 247 35 35 ASP H H 6.930 0.016 . 248 35 35 ASP HA H 4.498 0.005 . 249 35 35 ASP HB2 H 2.665 0.013 . 250 35 35 ASP HB3 H 2.792 0.009 . 251 35 35 ASP CA C 56.560 0.041 . 252 35 35 ASP CB C 41.227 0.066 . 253 35 35 ASP N N 121.321 0.024 . 254 36 36 VAL H H 8.014 0.005 . 255 36 36 VAL HA H 3.248 0.007 . 256 36 36 VAL HB H 2.021 0.008 . 257 36 36 VAL HG1 H 0.739 0.008 . 258 36 36 VAL HG2 H 0.794 0.011 . 259 36 36 VAL CA C 67.358 0.030 . 260 36 36 VAL CB C 32.092 0.054 . 261 36 36 VAL CG1 C 22.297 0.061 . 262 36 36 VAL CG2 C 20.662 0.167 . 263 36 36 VAL N N 123.532 0.044 . 264 37 37 LYS H H 8.384 0.005 . 265 37 37 LYS HA H 3.467 0.007 . 266 37 37 LYS HB2 H 0.976 0.004 . 267 37 37 LYS HB3 H 1.070 0.008 . 268 37 37 LYS HG2 H 0.110 0.009 . 269 37 37 LYS HG3 H 0.330 0.006 . 270 37 37 LYS HD2 H 0.845 0.006 . 271 37 37 LYS HD3 H 0.967 0.004 . 272 37 37 LYS HE2 H 2.174 0.006 . 273 37 37 LYS HE3 H 2.319 0.006 . 274 37 37 LYS CA C 60.249 0.059 . 275 37 37 LYS CB C 31.309 0.031 . 276 37 37 LYS CG C 24.126 0.062 . 277 37 37 LYS CD C 29.514 0.051 . 278 37 37 LYS CE C 40.825 0.034 . 279 37 37 LYS N N 118.036 0.025 . 280 38 38 THR H H 7.344 0.007 . 281 38 38 THR HA H 3.872 0.006 . 282 38 38 THR HB H 4.290 0.006 . 283 38 38 THR HG2 H 1.282 0.007 . 284 38 38 THR CA C 66.652 0.063 . 285 38 38 THR CB C 68.664 0.074 . 286 38 38 THR CG2 C 21.862 0.031 . 287 38 38 THR N N 115.765 0.047 . 288 39 39 LEU H H 7.701 0.013 . 289 39 39 LEU HA H 4.347 0.008 . 290 39 39 LEU HB2 H 1.620 0.006 . 291 39 39 LEU HB3 H 2.084 0.006 . 292 39 39 LEU HG H 1.803 0.006 . 293 39 39 LEU HD1 H 0.896 0.008 . 294 39 39 LEU HD2 H 0.910 0.005 . 295 39 39 LEU CA C 58.257 0.073 . 296 39 39 LEU CB C 43.306 0.054 . 297 39 39 LEU CG C 27.158 0.076 . 298 39 39 LEU CD1 C 25.034 0.060 . 299 39 39 LEU CD2 C 26.816 0.162 . 300 39 39 LEU N N 123.362 0.053 . 301 40 40 LEU H H 8.434 0.015 . 302 40 40 LEU HA H 4.375 0.010 . 303 40 40 LEU HB2 H 1.438 0.008 . 304 40 40 LEU HB3 H 2.288 0.007 . 305 40 40 LEU HG H 1.959 0.009 . 306 40 40 LEU HD1 H 1.012 0.006 . 307 40 40 LEU HD2 H 1.165 0.008 . 308 40 40 LEU CA C 58.311 0.066 . 309 40 40 LEU CB C 42.788 0.042 . 310 40 40 LEU CG C 26.756 0.015 . 311 40 40 LEU CD1 C 26.895 0.051 . 312 40 40 LEU CD2 C 23.658 0.159 . 313 40 40 LEU N N 118.128 0.022 . 314 41 41 LYS H H 8.571 0.012 . 315 41 41 LYS HA H 3.862 0.008 . 316 41 41 LYS HB2 H 1.985 0.007 . 317 41 41 LYS HB3 H 2.330 0.008 . 318 41 41 LYS HG2 H 1.320 0.009 . 319 41 41 LYS HG3 H 1.320 0.009 . 320 41 41 LYS HD2 H 1.651 0.008 . 321 41 41 LYS HD3 H 1.726 0.003 . 322 41 41 LYS HE2 H 2.925 0.005 . 323 41 41 LYS HE3 H 2.925 0.005 . 324 41 41 LYS CA C 59.896 0.094 . 325 41 41 LYS CB C 31.696 0.066 . 326 41 41 LYS CG C 25.037 0.040 . 327 41 41 LYS CD C 29.258 0.023 . 328 41 41 LYS CE C 41.880 0.061 . 329 41 41 LYS N N 117.838 0.032 . 330 42 42 GLU H H 8.276 0.006 . 331 42 42 GLU HA H 3.891 0.006 . 332 42 42 GLU HB2 H 2.314 0.011 . 333 42 42 GLU HB3 H 2.314 0.011 . 334 42 42 GLU HG2 H 2.276 0.008 . 335 42 42 GLU HG3 H 2.487 0.007 . 336 42 42 GLU CA C 59.946 0.029 . 337 42 42 GLU CB C 29.603 0.092 . 338 42 42 GLU CG C 36.492 0.061 . 339 42 42 GLU N N 122.248 0.038 . 340 43 43 TRP H H 8.318 0.018 . 341 43 43 TRP HA H 3.025 0.005 . 342 43 43 TRP HB2 H 2.649 0.008 . 343 43 43 TRP HB3 H 3.531 0.004 . 344 43 43 TRP HD1 H 6.125 0.006 . 345 43 43 TRP HE1 H 10.606 0.004 . 346 43 43 TRP HE3 H 7.646 0.004 . 347 43 43 TRP HZ2 H 7.304 0.004 . 348 43 43 TRP HZ3 H 7.059 0.008 . 349 43 43 TRP HH2 H 7.092 0.007 . 350 43 43 TRP CA C 58.805 0.025 . 351 43 43 TRP CB C 28.652 0.036 . 352 43 43 TRP CD1 C 126.173 0.148 . 353 43 43 TRP CE3 C 121.304 0.081 . 354 43 43 TRP CZ2 C 114.195 0.094 . 355 43 43 TRP CZ3 C 121.220 0.051 . 356 43 43 TRP CH2 C 122.908 0.020 . 357 43 43 TRP N N 123.115 0.013 . 358 43 43 TRP NE1 N 128.390 0.000 . 359 44 44 ILE H H 7.567 0.006 . 360 44 44 ILE HA H 2.539 0.007 . 361 44 44 ILE HB H 0.943 0.007 . 362 44 44 ILE HG12 H -0.374 0.006 . 363 44 44 ILE HG13 H 0.998 0.007 . 364 44 44 ILE HG2 H -0.290 0.007 . 365 44 44 ILE HD1 H 0.498 0.009 . 366 44 44 ILE CA C 62.441 0.052 . 367 44 44 ILE CB C 38.393 0.071 . 368 44 44 ILE CG1 C 29.396 0.122 . 369 44 44 ILE CG2 C 16.807 0.132 . 370 44 44 ILE CD1 C 15.932 0.066 . 371 44 44 ILE N N 112.941 0.038 . 372 45 45 THR H H 7.653 0.011 . 373 45 45 THR HA H 4.080 0.004 . 374 45 45 THR HB H 4.208 0.007 . 375 45 45 THR HG2 H 1.166 0.007 . 376 45 45 THR CA C 63.681 0.044 . 377 45 45 THR CB C 70.147 0.071 . 378 45 45 THR CG2 C 21.281 0.049 . 379 45 45 THR N N 106.451 0.050 . 380 46 46 THR H H 7.502 0.015 . 381 46 46 THR HA H 4.557 0.006 . 382 46 46 THR HB H 4.274 0.007 . 383 46 46 THR HG2 H 1.330 0.005 . 384 46 46 THR CA C 62.972 0.048 . 385 46 46 THR CB C 71.039 0.067 . 386 46 46 THR CG2 C 21.134 0.074 . 387 46 46 THR N N 110.600 0.048 . 388 47 47 ILE H H 7.533 0.006 . 389 47 47 ILE HA H 4.473 0.012 . 390 47 47 ILE HB H 2.541 0.008 . 391 47 47 ILE HG12 H 1.328 0.006 . 392 47 47 ILE HG13 H 1.663 0.009 . 393 47 47 ILE HG2 H 0.849 0.007 . 394 47 47 ILE HD1 H 0.958 0.007 . 395 47 47 ILE CA C 58.603 0.105 . 396 47 47 ILE CB C 36.501 0.054 . 397 47 47 ILE CG1 C 28.019 0.057 . 398 47 47 ILE CG2 C 18.097 0.053 . 399 47 47 ILE CD1 C 11.002 0.070 . 400 47 47 ILE N N 124.370 0.029 . 401 48 48 SER H H 8.423 0.005 . 402 48 48 SER HA H 4.498 0.012 . 403 48 48 SER HB2 H 3.875 0.009 . 404 48 48 SER HB3 H 3.875 0.009 . 405 48 48 SER CA C 59.280 0.065 . 406 48 48 SER CB C 63.813 0.060 . 407 48 48 SER N N 119.846 0.014 . 408 49 49 ASP H H 7.298 0.011 . 409 49 49 ASP HA H 4.799 0.004 . 410 49 49 ASP HB2 H 2.327 0.004 . 411 49 49 ASP HB3 H 2.506 0.009 . 412 49 49 ASP CA C 50.804 0.033 . 413 49 49 ASP CB C 41.481 0.048 . 414 49 49 ASP N N 119.475 0.082 . 415 50 50 PRO HA H 4.168 0.008 . 416 50 50 PRO HB2 H 1.433 0.008 . 417 50 50 PRO HB3 H 1.433 0.008 . 418 50 50 PRO HG2 H -0.187 0.007 . 419 50 50 PRO HG3 H 1.173 0.008 . 420 50 50 PRO HD2 H 1.957 0.009 . 421 50 50 PRO HD3 H 3.125 0.006 . 422 50 50 PRO CA C 61.912 0.106 . 423 50 50 PRO CB C 31.747 0.068 . 424 50 50 PRO CG C 25.582 0.052 . 425 50 50 PRO CD C 49.777 0.034 . 426 51 51 MET H H 9.258 0.019 . 427 51 51 MET HA H 4.492 0.008 . 428 51 51 MET HB2 H 2.325 0.007 . 429 51 51 MET HB3 H 2.498 0.009 . 430 51 51 MET HG2 H 2.761 0.005 . 431 51 51 MET HG3 H 2.871 0.006 . 432 51 51 MET HE H 2.079 0.003 . 433 51 51 MET CA C 55.165 0.083 . 434 51 51 MET CB C 33.974 0.053 . 435 51 51 MET CG C 32.448 0.025 . 436 51 51 MET CE C 17.332 0.006 . 437 51 51 MET N N 121.983 0.161 . 438 52 52 GLU HA H 3.832 0.013 . 439 52 52 GLU HB2 H 2.010 0.004 . 440 52 52 GLU HB3 H 2.116 0.010 . 441 52 52 GLU HG2 H 2.182 0.003 . 442 52 52 GLU HG3 H 2.182 0.003 . 443 52 52 GLU CA C 60.499 0.039 . 444 52 52 GLU CB C 29.723 0.046 . 445 52 52 GLU CG C 36.482 0.036 . 446 53 53 GLU H H 9.834 0.035 . 447 53 53 GLU HA H 4.065 0.012 . 448 53 53 GLU HB2 H 2.056 0.017 . 449 53 53 GLU HB3 H 2.056 0.017 . 450 53 53 GLU HG2 H 2.186 0.005 . 451 53 53 GLU HG3 H 2.409 0.005 . 452 53 53 GLU CA C 60.171 0.105 . 453 53 53 GLU CB C 29.644 0.072 . 454 53 53 GLU CG C 36.438 0.050 . 455 53 53 GLU N N 116.755 0.065 . 456 54 54 ASP H H 7.348 0.005 . 457 54 54 ASP HA H 4.998 0.006 . 458 54 54 ASP HB2 H 2.652 0.007 . 459 54 54 ASP HB3 H 3.169 0.007 . 460 54 54 ASP CA C 58.061 0.093 . 461 54 54 ASP CB C 42.266 0.104 . 462 54 54 ASP N N 117.972 0.123 . 463 55 55 ILE H H 8.081 0.005 . 464 55 55 ILE HA H 3.935 0.008 . 465 55 55 ILE HB H 2.164 0.009 . 466 55 55 ILE HG12 H 1.204 0.011 . 467 55 55 ILE HG13 H 2.124 0.013 . 468 55 55 ILE HG2 H 1.112 0.007 . 469 55 55 ILE HD1 H 0.757 0.008 . 470 55 55 ILE CA C 66.531 0.077 . 471 55 55 ILE CB C 38.139 0.067 . 472 55 55 ILE CG1 C 29.820 0.052 . 473 55 55 ILE CG2 C 18.285 0.061 . 474 55 55 ILE CD1 C 13.460 0.045 . 475 55 55 ILE N N 122.004 0.045 . 476 56 56 LEU H H 8.770 0.006 . 477 56 56 LEU HA H 4.150 0.007 . 478 56 56 LEU HB2 H 1.582 0.006 . 479 56 56 LEU HB3 H 1.943 0.007 . 480 56 56 LEU HG H 1.902 0.008 . 481 56 56 LEU HD1 H 0.963 0.005 . 482 56 56 LEU HD2 H 1.026 0.008 . 483 56 56 LEU CA C 57.935 0.063 . 484 56 56 LEU CB C 40.977 0.058 . 485 56 56 LEU CG C 27.138 0.050 . 486 56 56 LEU CD1 C 25.103 0.046 . 487 56 56 LEU CD2 C 22.302 0.054 . 488 56 56 LEU N N 117.547 0.040 . 489 57 57 GLN H H 7.734 0.014 . 490 57 57 GLN HA H 4.066 0.007 . 491 57 57 GLN HB2 H 1.941 0.007 . 492 57 57 GLN HB3 H 2.183 0.004 . 493 57 57 GLN HG2 H 2.295 0.008 . 494 57 57 GLN HG3 H 2.973 0.010 . 495 57 57 GLN HE21 H 6.717 0.008 . 496 57 57 GLN HE22 H 6.989 0.010 . 497 57 57 GLN CA C 60.371 0.142 . 498 57 57 GLN CB C 27.940 0.081 . 499 57 57 GLN CG C 35.331 0.114 . 500 57 57 GLN N N 119.917 0.016 . 501 57 57 GLN NE2 N 112.601 0.003 . 502 58 58 VAL H H 7.727 0.013 . 503 58 58 VAL HA H 3.615 0.005 . 504 58 58 VAL HB H 2.515 0.008 . 505 58 58 VAL HG1 H 0.906 0.007 . 506 58 58 VAL HG2 H 1.161 0.008 . 507 58 58 VAL CA C 67.230 0.052 . 508 58 58 VAL CB C 31.272 0.089 . 509 58 58 VAL CG1 C 24.725 0.089 . 510 58 58 VAL CG2 C 22.855 0.078 . 511 58 58 VAL N N 122.347 0.036 . 512 59 59 VAL H H 8.341 0.013 . 513 59 59 VAL HA H 3.406 0.006 . 514 59 59 VAL HB H 2.361 0.008 . 515 59 59 VAL HG1 H 0.869 0.006 . 516 59 59 VAL HG2 H 1.235 0.007 . 517 59 59 VAL CA C 68.048 0.049 . 518 59 59 VAL CB C 31.542 0.064 . 519 59 59 VAL CG1 C 21.701 0.065 . 520 59 59 VAL CG2 C 24.766 0.067 . 521 59 59 VAL N N 121.131 0.026 . 522 60 60 ARG H H 8.457 0.005 . 523 60 60 ARG HA H 4.115 0.008 . 524 60 60 ARG HB2 H 1.951 0.004 . 525 60 60 ARG HB3 H 2.030 0.006 . 526 60 60 ARG HG2 H 1.665 0.009 . 527 60 60 ARG HG3 H 1.814 0.014 . 528 60 60 ARG HD2 H 3.231 0.004 . 529 60 60 ARG HD3 H 3.231 0.004 . 530 60 60 ARG CA C 58.413 0.082 . 531 60 60 ARG CB C 29.741 0.058 . 532 60 60 ARG CG C 26.643 0.067 . 533 60 60 ARG CD C 43.005 0.040 . 534 60 60 ARG N N 120.942 0.031 . 535 61 61 TYR H H 7.833 0.016 . 536 61 61 TYR HA H 4.566 0.005 . 537 61 61 TYR HB2 H 3.080 0.005 . 538 61 61 TYR HB3 H 3.145 0.014 . 539 61 61 TYR HD1 H 6.903 0.005 . 540 61 61 TYR HD2 H 6.903 0.005 . 541 61 61 TYR HE1 H 6.452 0.005 . 542 61 61 TYR HE2 H 6.452 0.005 . 543 61 61 TYR CA C 60.754 0.077 . 544 61 61 TYR CB C 38.353 0.141 . 545 61 61 TYR CD2 C 132.554 0.085 . 546 61 61 TYR CE2 C 117.035 0.117 . 547 61 61 TYR N N 120.718 0.053 . 548 62 62 CYS H H 8.079 0.015 . 549 62 62 CYS HA H 3.673 0.006 . 550 62 62 CYS HB2 H 2.381 0.005 . 551 62 62 CYS HB3 H 3.158 0.007 . 552 62 62 CYS CA C 64.281 0.032 . 553 62 62 CYS CB C 27.717 0.037 . 554 62 62 CYS N N 114.924 0.027 . 555 63 63 THR H H 8.721 0.006 . 556 63 63 THR HA H 3.852 0.007 . 557 63 63 THR HB H 4.438 0.006 . 558 63 63 THR HG2 H 1.222 0.008 . 559 63 63 THR CA C 66.871 0.051 . 560 63 63 THR CB C 67.762 0.046 . 561 63 63 THR CG2 C 21.293 0.051 . 562 63 63 THR N N 114.103 0.004 . 563 64 64 ASP H H 8.771 0.011 . 564 64 64 ASP HA H 4.421 0.008 . 565 64 64 ASP HB2 H 2.477 0.006 . 566 64 64 ASP HB3 H 3.133 0.008 . 567 64 64 ASP CA C 57.784 0.058 . 568 64 64 ASP CB C 39.241 0.114 . 569 64 64 ASP N N 126.664 0.046 . 570 65 65 LEU H H 7.850 0.012 . 571 65 65 LEU HA H 3.872 0.004 . 572 65 65 LEU HB2 H 1.242 0.010 . 573 65 65 LEU HB3 H 2.103 0.008 . 574 65 65 LEU HG H 1.278 0.012 . 575 65 65 LEU HD1 H 0.436 0.006 . 576 65 65 LEU HD2 H 0.767 0.009 . 577 65 65 LEU CA C 58.251 0.075 . 578 65 65 LEU CB C 41.490 0.081 . 579 65 65 LEU CG C 25.546 0.117 . 580 65 65 LEU CD1 C 25.189 0.146 . 581 65 65 LEU CD2 C 22.880 0.093 . 582 65 65 LEU N N 119.722 0.022 . 583 66 66 ILE H H 7.636 0.006 . 584 66 66 ILE HA H 3.398 0.009 . 585 66 66 ILE HB H 2.130 0.007 . 586 66 66 ILE HG12 H 0.700 0.006 . 587 66 66 ILE HG13 H 2.028 0.008 . 588 66 66 ILE HG2 H 0.917 0.006 . 589 66 66 ILE HD1 H 0.818 0.008 . 590 66 66 ILE CA C 66.198 0.070 . 591 66 66 ILE CB C 37.730 0.061 . 592 66 66 ILE CG1 C 30.907 0.086 . 593 66 66 ILE CG2 C 17.841 0.083 . 594 66 66 ILE CD1 C 14.995 0.061 . 595 66 66 ILE N N 119.189 0.011 . 596 67 67 GLU H H 8.512 0.014 . 597 67 67 GLU HA H 3.995 0.006 . 598 67 67 GLU HB2 H 2.154 0.007 . 599 67 67 GLU HB3 H 2.229 0.012 . 600 67 67 GLU HG2 H 2.258 0.007 . 601 67 67 GLU HG3 H 2.453 0.007 . 602 67 67 GLU CA C 59.595 0.033 . 603 67 67 GLU CB C 29.183 0.076 . 604 67 67 GLU CG C 36.451 0.039 . 605 67 67 GLU N N 123.166 0.059 . 606 68 68 GLU H H 7.633 0.005 . 607 68 68 GLU HA H 4.295 0.007 . 608 68 68 GLU HB2 H 1.917 0.008 . 609 68 68 GLU HB3 H 2.260 0.012 . 610 68 68 GLU HG2 H 2.368 0.005 . 611 68 68 GLU HG3 H 2.368 0.005 . 612 68 68 GLU CA C 55.778 0.065 . 613 68 68 GLU CB C 29.535 0.046 . 614 68 68 GLU CG C 36.125 0.045 . 615 68 68 GLU N N 116.524 0.028 . 616 69 69 LYS H H 8.066 0.014 . 617 69 69 LYS HA H 3.645 0.006 . 618 69 69 LYS HB2 H 2.072 0.006 . 619 69 69 LYS HB3 H 2.146 0.003 . 620 69 69 LYS HG2 H 1.278 0.006 . 621 69 69 LYS HG3 H 1.442 0.007 . 622 69 69 LYS HD2 H 1.631 0.008 . 623 69 69 LYS HD3 H 1.727 0.003 . 624 69 69 LYS HE2 H 2.864 0.009 . 625 69 69 LYS HE3 H 2.923 0.005 . 626 69 69 LYS CA C 57.369 0.063 . 627 69 69 LYS CB C 29.800 0.083 . 628 69 69 LYS CG C 25.940 0.038 . 629 69 69 LYS CD C 29.211 0.037 . 630 69 69 LYS CE C 42.232 0.140 . 631 69 69 LYS N N 116.625 0.022 . 632 70 70 ASP H H 8.483 0.011 . 633 70 70 ASP HA H 5.040 0.006 . 634 70 70 ASP HB2 H 2.224 0.003 . 635 70 70 ASP HB3 H 3.035 0.009 . 636 70 70 ASP CA C 51.396 0.064 . 637 70 70 ASP CB C 38.761 0.056 . 638 70 70 ASP N N 122.727 0.028 . 639 71 71 LEU H H 7.515 0.010 . 640 71 71 LEU HA H 3.881 0.006 . 641 71 71 LEU HB2 H 1.430 0.005 . 642 71 71 LEU HB3 H 1.682 0.006 . 643 71 71 LEU HG H 1.453 0.005 . 644 71 71 LEU HD1 H 0.615 0.003 . 645 71 71 LEU HD2 H 0.609 0.007 . 646 71 71 LEU CA C 56.512 0.044 . 647 71 71 LEU CB C 40.247 0.031 . 648 71 71 LEU CG C 27.620 0.047 . 649 71 71 LEU CD1 C 22.442 0.069 . 650 71 71 LEU CD2 C 24.679 0.138 . 651 71 71 LEU N N 119.712 0.017 . 652 72 72 GLU H H 8.561 0.014 . 653 72 72 GLU HA H 4.048 0.008 . 654 72 72 GLU HB2 H 1.978 0.007 . 655 72 72 GLU HB3 H 2.071 0.005 . 656 72 72 GLU HG2 H 2.149 0.005 . 657 72 72 GLU HG3 H 2.270 0.009 . 658 72 72 GLU CA C 59.506 0.066 . 659 72 72 GLU CB C 29.319 0.046 . 660 72 72 GLU CG C 36.475 0.049 . 661 72 72 GLU N N 121.320 0.024 . 662 73 73 LYS H H 7.448 0.018 . 663 73 73 LYS HA H 3.737 0.008 . 664 73 73 LYS HB2 H 1.529 0.007 . 665 73 73 LYS HB3 H 1.768 0.004 . 666 73 73 LYS HG2 H 1.323 0.006 . 667 73 73 LYS HG3 H 1.323 0.006 . 668 73 73 LYS HD2 H 1.588 0.006 . 669 73 73 LYS HD3 H 1.782 0.004 . 670 73 73 LYS HE2 H 3.014 0.006 . 671 73 73 LYS HE3 H 3.039 0.007 . 672 73 73 LYS CA C 59.508 0.084 . 673 73 73 LYS CB C 32.369 0.032 . 674 73 73 LYS CG C 25.479 0.058 . 675 73 73 LYS CD C 28.766 0.068 . 676 73 73 LYS CE C 41.379 0.051 . 677 73 73 LYS N N 119.338 0.033 . 678 74 74 LEU H H 7.516 0.006 . 679 74 74 LEU HA H 3.880 0.008 . 680 74 74 LEU HB2 H 1.303 0.010 . 681 74 74 LEU HB3 H 1.945 0.010 . 682 74 74 LEU HG H 1.563 0.010 . 683 74 74 LEU HD1 H 0.846 0.007 . 684 74 74 LEU HD2 H 0.934 0.006 . 685 74 74 LEU CA C 57.942 0.097 . 686 74 74 LEU CB C 41.496 0.089 . 687 74 74 LEU CG C 26.847 0.043 . 688 74 74 LEU CD1 C 26.493 0.082 . 689 74 74 LEU CD2 C 23.382 0.048 . 690 74 74 LEU N N 117.830 0.031 . 691 75 75 ASP H H 7.828 0.018 . 692 75 75 ASP HA H 4.242 0.008 . 693 75 75 ASP HB2 H 2.704 0.008 . 694 75 75 ASP HB3 H 2.704 0.008 . 695 75 75 ASP CA C 57.852 0.076 . 696 75 75 ASP CB C 42.323 0.054 . 697 75 75 ASP N N 117.736 0.037 . 698 76 76 LEU H H 7.454 0.015 . 699 76 76 LEU HA H 3.910 0.010 . 700 76 76 LEU HB2 H 0.916 0.005 . 701 76 76 LEU HB3 H 1.597 0.006 . 702 76 76 LEU HG H 1.731 0.007 . 703 76 76 LEU HD1 H 0.548 0.006 . 704 76 76 LEU HD2 H 0.702 0.006 . 705 76 76 LEU CA C 57.957 0.031 . 706 76 76 LEU CB C 41.827 0.040 . 707 76 76 LEU CG C 26.119 0.044 . 708 76 76 LEU CD1 C 25.112 0.041 . 709 76 76 LEU CD2 C 22.446 0.045 . 710 76 76 LEU N N 116.254 0.120 . 711 77 77 VAL H H 8.626 0.010 . 712 77 77 VAL HA H 3.964 0.009 . 713 77 77 VAL HB H 2.466 0.007 . 714 77 77 VAL HG1 H 1.231 0.013 . 715 77 77 VAL HG2 H 1.317 0.006 . 716 77 77 VAL CA C 66.879 0.030 . 717 77 77 VAL CB C 32.019 0.075 . 718 77 77 VAL CG1 C 21.225 0.076 . 719 77 77 VAL CG2 C 24.255 0.099 . 720 77 77 VAL N N 120.653 0.040 . 721 78 78 ILE H H 8.755 0.012 . 722 78 78 ILE HA H 3.986 0.008 . 723 78 78 ILE HB H 2.296 0.006 . 724 78 78 ILE HG12 H 1.524 0.008 . 725 78 78 ILE HG13 H 1.629 0.007 . 726 78 78 ILE HG2 H 1.056 0.006 . 727 78 78 ILE HD1 H 0.816 0.005 . 728 78 78 ILE CA C 63.840 0.042 . 729 78 78 ILE CB C 35.672 0.070 . 730 78 78 ILE CG1 C 28.041 0.206 . 731 78 78 ILE CG2 C 17.680 0.047 . 732 78 78 ILE CD1 C 10.566 0.072 . 733 78 78 ILE N N 122.189 0.037 . 734 79 79 LYS H H 8.413 0.003 . 735 79 79 LYS HA H 3.881 0.006 . 736 79 79 LYS HB2 H 1.864 0.009 . 737 79 79 LYS HB3 H 1.967 0.007 . 738 79 79 LYS HG2 H 1.457 0.005 . 739 79 79 LYS HG3 H 1.733 0.006 . 740 79 79 LYS HD2 H 1.625 0.012 . 741 79 79 LYS HD3 H 1.625 0.012 . 742 79 79 LYS HE2 H 2.984 0.005 . 743 79 79 LYS HE3 H 2.984 0.005 . 744 79 79 LYS CA C 60.438 0.129 . 745 79 79 LYS CB C 32.622 0.051 . 746 79 79 LYS CG C 27.133 0.084 . 747 79 79 LYS CD C 29.120 0.077 . 748 79 79 LYS CE C 41.901 0.045 . 749 79 79 LYS N N 119.030 0.050 . 750 80 80 TYR H H 8.205 0.015 . 751 80 80 TYR HA H 4.308 0.006 . 752 80 80 TYR HB2 H 3.124 0.008 . 753 80 80 TYR HB3 H 3.488 0.005 . 754 80 80 TYR HD1 H 7.062 0.010 . 755 80 80 TYR HD2 H 7.062 0.010 . 756 80 80 TYR HE1 H 6.871 0.010 . 757 80 80 TYR HE2 H 6.871 0.010 . 758 80 80 TYR CA C 62.004 0.081 . 759 80 80 TYR CB C 39.011 0.041 . 760 80 80 TYR CD1 C 131.960 0.049 . 761 80 80 TYR CE1 C 119.378 0.103 . 762 80 80 TYR N N 121.226 0.023 . 763 81 81 MET H H 8.578 0.016 . 764 81 81 MET HA H 3.711 0.007 . 765 81 81 MET HB2 H 2.403 0.005 . 766 81 81 MET HB3 H 2.703 0.009 . 767 81 81 MET HG2 H 2.496 0.010 . 768 81 81 MET HG3 H 3.283 0.006 . 769 81 81 MET HE H 2.152 0.007 . 770 81 81 MET CA C 60.733 0.080 . 771 81 81 MET CB C 33.894 0.042 . 772 81 81 MET CG C 33.863 0.054 . 773 81 81 MET CE C 16.993 0.063 . 774 81 81 MET N N 116.428 0.028 . 775 82 82 LYS H H 8.594 0.012 . 776 82 82 LYS HA H 2.693 0.010 . 777 82 82 LYS HB2 H 1.679 0.006 . 778 82 82 LYS HB3 H 1.679 0.006 . 779 82 82 LYS HG2 H 0.654 0.011 . 780 82 82 LYS HG3 H 0.962 0.008 . 781 82 82 LYS HD2 H 1.501 0.009 . 782 82 82 LYS HD3 H 1.501 0.009 . 783 82 82 LYS HE2 H 2.886 0.007 . 784 82 82 LYS HE3 H 2.886 0.007 . 785 82 82 LYS CA C 59.983 0.053 . 786 82 82 LYS CB C 32.791 0.143 . 787 82 82 LYS CG C 24.570 0.106 . 788 82 82 LYS CD C 29.514 0.024 . 789 82 82 LYS CE C 41.932 0.066 . 790 82 82 LYS N N 119.778 0.068 . 791 83 83 ARG H H 7.145 0.018 . 792 83 83 ARG HA H 3.854 0.005 . 793 83 83 ARG HB2 H 1.803 0.006 . 794 83 83 ARG HB3 H 1.803 0.006 . 795 83 83 ARG HG2 H 1.467 0.009 . 796 83 83 ARG HG3 H 1.603 0.008 . 797 83 83 ARG HD2 H 3.139 0.011 . 798 83 83 ARG HD3 H 3.139 0.011 . 799 83 83 ARG CA C 58.481 0.073 . 800 83 83 ARG CB C 29.602 0.062 . 801 83 83 ARG CG C 27.039 0.062 . 802 83 83 ARG CD C 43.382 0.068 . 803 83 83 ARG N N 116.474 0.074 . 804 84 84 LEU H H 7.284 0.018 . 805 84 84 LEU HA H 3.828 0.007 . 806 84 84 LEU HB2 H 1.038 0.006 . 807 84 84 LEU HB3 H 1.370 0.005 . 808 84 84 LEU HG H 1.176 0.007 . 809 84 84 LEU HD1 H 0.448 0.015 . 810 84 84 LEU HD2 H 0.522 0.005 . 811 84 84 LEU CA C 56.934 0.077 . 812 84 84 LEU CB C 43.039 0.079 . 813 84 84 LEU CG C 26.938 0.054 . 814 84 84 LEU CD1 C 25.724 0.046 . 815 84 84 LEU CD2 C 22.609 0.053 . 816 84 84 LEU N N 116.576 0.073 . 817 85 85 MET H H 8.683 0.007 . 818 85 85 MET HA H 3.756 0.015 . 819 85 85 MET HB2 H 1.928 0.007 . 820 85 85 MET HB3 H 2.323 0.008 . 821 85 85 MET HG2 H 2.346 0.008 . 822 85 85 MET HG3 H 2.797 0.011 . 823 85 85 MET HE H 2.304 0.007 . 824 85 85 MET CA C 59.260 0.136 . 825 85 85 MET CB C 32.487 0.116 . 826 85 85 MET CG C 34.975 0.129 . 827 85 85 MET CE C 19.015 0.036 . 828 85 85 MET N N 115.841 0.043 . 829 86 86 GLN H H 7.513 0.012 . 830 86 86 GLN HA H 4.361 0.007 . 831 86 86 GLN HB2 H 1.935 0.003 . 832 86 86 GLN HB3 H 2.007 0.007 . 833 86 86 GLN HG2 H 2.251 0.006 . 834 86 86 GLN HG3 H 2.251 0.006 . 835 86 86 GLN HE21 H 6.853 0.005 . 836 86 86 GLN HE22 H 7.618 0.004 . 837 86 86 GLN CA C 56.857 0.030 . 838 86 86 GLN CB C 27.630 0.068 . 839 86 86 GLN CG C 34.302 0.087 . 840 86 86 GLN N N 114.640 0.034 . 841 86 86 GLN NE2 N 112.319 0.011 . 842 87 87 GLN H H 7.277 0.016 . 843 87 87 GLN HA H 4.222 0.007 . 844 87 87 GLN HB2 H 2.029 0.013 . 845 87 87 GLN HB3 H 2.114 0.017 . 846 87 87 GLN HG2 H 2.342 0.006 . 847 87 87 GLN HG3 H 2.342 0.006 . 848 87 87 GLN HE21 H 6.650 0.006 . 849 87 87 GLN HE22 H 7.323 0.006 . 850 87 87 GLN CA C 56.334 0.075 . 851 87 87 GLN CB C 29.139 0.065 . 852 87 87 GLN CG C 33.998 0.128 . 853 87 87 GLN N N 117.352 0.047 . 854 87 87 GLN NE2 N 111.001 0.006 . 855 88 88 SER H H 7.482 0.017 . 856 88 88 SER HA H 4.431 0.014 . 857 88 88 SER HB2 H 3.843 0.008 . 858 88 88 SER HB3 H 3.843 0.008 . 859 88 88 SER CA C 58.372 0.182 . 860 88 88 SER CB C 63.525 0.114 . 861 88 88 SER N N 113.778 0.045 . 862 89 89 VAL H H 8.188 0.006 . 863 89 89 VAL HA H 4.163 0.008 . 864 89 89 VAL HB H 2.239 0.008 . 865 89 89 VAL HG1 H 0.959 0.007 . 866 89 89 VAL HG2 H 0.976 0.005 . 867 89 89 VAL CA C 62.661 0.057 . 868 89 89 VAL CB C 31.972 0.037 . 869 89 89 VAL CG1 C 19.794 0.047 . 870 89 89 VAL CG2 C 21.273 0.075 . 871 89 89 VAL N N 120.934 0.030 . 872 90 90 GLU H H 8.411 0.003 . 873 90 90 GLU HA H 4.441 0.007 . 874 90 90 GLU HB2 H 2.102 0.007 . 875 90 90 GLU HB3 H 2.201 0.010 . 876 90 90 GLU HG2 H 2.339 0.014 . 877 90 90 GLU HG3 H 2.339 0.014 . 878 90 90 GLU CA C 55.945 0.063 . 879 90 90 GLU CB C 29.607 0.039 . 880 90 90 GLU CG C 35.942 0.064 . 881 90 90 GLU N N 120.714 0.082 . 882 91 91 SER HA H 4.451 0.004 . 883 91 91 SER HB2 H 3.972 0.010 . 884 91 91 SER HB3 H 4.100 0.004 . 885 91 91 SER CA C 59.681 0.033 . 886 91 91 SER CB C 63.893 0.081 . 887 92 92 VAL HA H 4.012 0.009 . 888 92 92 VAL HB H 1.995 0.003 . 889 92 92 VAL HG1 H 0.674 0.015 . 890 92 92 VAL HG2 H 0.719 0.011 . 891 92 92 VAL CA C 64.738 0.255 . 892 92 92 VAL CB C 31.013 0.051 . 893 92 92 VAL CG1 C 20.739 0.140 . 894 92 92 VAL CG2 C 20.556 0.087 . 895 93 93 TRP H H 7.551 0.019 . 896 93 93 TRP HA H 4.499 0.013 . 897 93 93 TRP HB2 H 3.189 0.007 . 898 93 93 TRP HB3 H 3.273 0.007 . 899 93 93 TRP HD1 H 7.263 0.007 . 900 93 93 TRP HE1 H 9.536 0.009 . 901 93 93 TRP HE3 H 7.295 0.006 . 902 93 93 TRP HZ2 H 7.085 0.008 . 903 93 93 TRP HZ3 H 5.244 0.006 . 904 93 93 TRP HH2 H 4.372 0.005 . 905 93 93 TRP CA C 59.676 0.107 . 906 93 93 TRP CB C 29.857 0.137 . 907 93 93 TRP CD1 C 126.228 0.107 . 908 93 93 TRP CE3 C 118.419 0.039 . 909 93 93 TRP CZ2 C 116.283 0.127 . 910 93 93 TRP CZ3 C 121.471 0.056 . 911 93 93 TRP CH2 C 124.035 0.057 . 912 93 93 TRP N N 121.614 0.015 . 913 93 93 TRP NE1 N 127.915 0.012 . 914 94 94 ASN H H 7.794 0.013 . 915 94 94 ASN HA H 4.395 0.007 . 916 94 94 ASN HB2 H 2.998 0.007 . 917 94 94 ASN HB3 H 2.998 0.007 . 918 94 94 ASN HD21 H 7.124 0.006 . 919 94 94 ASN HD22 H 7.545 0.006 . 920 94 94 ASN CA C 57.238 0.035 . 921 94 94 ASN CB C 38.747 0.178 . 922 94 94 ASN N N 119.013 0.056 . 923 94 94 ASN ND2 N 112.978 0.004 . 924 95 95 MET H H 7.751 0.012 . 925 95 95 MET HA H 4.346 0.009 . 926 95 95 MET HB2 H 2.179 0.008 . 927 95 95 MET HB3 H 2.179 0.008 . 928 95 95 MET HG2 H 2.648 0.009 . 929 95 95 MET HG3 H 2.750 0.008 . 930 95 95 MET HE H 2.085 0.005 . 931 95 95 MET CA C 58.445 0.081 . 932 95 95 MET CB C 32.436 0.108 . 933 95 95 MET CG C 32.273 0.054 . 934 95 95 MET CE C 17.329 0.019 . 935 95 95 MET N N 117.158 0.050 . 936 96 96 ALA H H 7.920 0.011 . 937 96 96 ALA HA H 4.207 0.012 . 938 96 96 ALA HB H 1.552 0.012 . 939 96 96 ALA CA C 55.445 0.104 . 940 96 96 ALA CB C 17.505 0.068 . 941 96 96 ALA N N 123.406 0.005 . 942 97 97 PHE H H 8.431 0.007 . 943 97 97 PHE HA H 4.204 0.007 . 944 97 97 PHE HB2 H 3.187 0.007 . 945 97 97 PHE HB3 H 3.592 0.007 . 946 97 97 PHE HD1 H 7.467 0.010 . 947 97 97 PHE HD2 H 7.467 0.010 . 948 97 97 PHE HE1 H 7.392 0.005 . 949 97 97 PHE HE2 H 7.392 0.005 . 950 97 97 PHE HZ H 7.093 0.009 . 951 97 97 PHE CA C 62.853 0.077 . 952 97 97 PHE CB C 38.147 0.044 . 953 97 97 PHE CD2 C 131.735 0.075 . 954 97 97 PHE CE2 C 130.847 0.070 . 955 97 97 PHE CZ C 129.506 0.006 . 956 97 97 PHE N N 117.830 0.031 . 957 98 98 ASP H H 7.805 0.010 . 958 98 98 ASP HA H 4.248 0.008 . 959 98 98 ASP HB2 H 2.744 0.015 . 960 98 98 ASP HB3 H 2.804 0.008 . 961 98 98 ASP CA C 57.702 0.111 . 962 98 98 ASP CB C 40.400 0.092 . 963 98 98 ASP N N 118.570 0.058 . 964 99 99 PHE H H 7.920 0.015 . 965 99 99 PHE HA H 4.294 0.014 . 966 99 99 PHE HB2 H 3.268 0.013 . 967 99 99 PHE HB3 H 3.356 0.020 . 968 99 99 PHE HD1 H 7.170 0.005 . 969 99 99 PHE HD2 H 7.170 0.005 . 970 99 99 PHE HE1 H 7.279 0.005 . 971 99 99 PHE HE2 H 7.279 0.005 . 972 99 99 PHE HZ H 7.358 0.003 . 973 99 99 PHE CA C 61.183 0.144 . 974 99 99 PHE CB C 39.482 0.159 . 975 99 99 PHE CD2 C 132.200 0.080 . 976 99 99 PHE CE2 C 131.394 0.116 . 977 99 99 PHE CZ C 130.000 0.001 . 978 99 99 PHE N N 119.874 0.065 . 979 100 100 ILE H H 8.573 0.011 . 980 100 100 ILE HA H 3.403 0.014 . 981 100 100 ILE HB H 1.972 0.011 . 982 100 100 ILE HG12 H 1.089 0.008 . 983 100 100 ILE HG13 H 2.267 0.015 . 984 100 100 ILE HG2 H 0.846 0.015 . 985 100 100 ILE HD1 H 1.243 0.007 . 986 100 100 ILE CA C 66.097 0.087 . 987 100 100 ILE CB C 38.692 0.147 . 988 100 100 ILE CG1 C 30.223 0.035 . 989 100 100 ILE CG2 C 16.965 0.092 . 990 100 100 ILE CD1 C 14.450 0.076 . 991 100 100 ILE N N 122.589 0.073 . 992 101 101 LEU H H 8.716 0.005 . 993 101 101 LEU HA H 3.714 0.009 . 994 101 101 LEU HB2 H 0.960 0.018 . 995 101 101 LEU HB3 H 1.559 0.006 . 996 101 101 LEU HG H 1.551 0.005 . 997 101 101 LEU HD1 H 0.855 0.013 . 998 101 101 LEU HD2 H 0.925 0.006 . 999 101 101 LEU CA C 57.998 0.080 . 1000 101 101 LEU CB C 40.707 0.068 . 1001 101 101 LEU CG C 27.027 0.251 . 1002 101 101 LEU CD1 C 23.845 0.210 . 1003 101 101 LEU CD2 C 25.424 0.120 . 1004 101 101 LEU N N 119.531 0.029 . 1005 102 102 ASP H H 8.343 0.015 . 1006 102 102 ASP HA H 4.251 0.008 . 1007 102 102 ASP HB2 H 2.463 0.007 . 1008 102 102 ASP HB3 H 2.736 0.014 . 1009 102 102 ASP CA C 57.493 0.126 . 1010 102 102 ASP CB C 40.779 0.035 . 1011 102 102 ASP N N 118.371 0.062 . 1012 103 103 ASN H H 7.393 0.009 . 1013 103 103 ASN HA H 4.133 0.016 . 1014 103 103 ASN HB2 H 2.247 0.006 . 1015 103 103 ASN HB3 H 2.608 0.005 . 1016 103 103 ASN HD21 H 5.417 0.009 . 1017 103 103 ASN HD22 H 6.709 0.008 . 1018 103 103 ASN CA C 57.079 0.107 . 1019 103 103 ASN CB C 39.990 0.050 . 1020 103 103 ASN N N 115.409 0.013 . 1021 103 103 ASN ND2 N 112.414 0.006 . 1022 104 104 VAL H H 8.299 0.015 . 1023 104 104 VAL HA H 3.417 0.008 . 1024 104 104 VAL HB H 2.264 0.014 . 1025 104 104 VAL HG1 H 0.902 0.008 . 1026 104 104 VAL HG2 H 1.059 0.014 . 1027 104 104 VAL CA C 66.949 0.117 . 1028 104 104 VAL CB C 31.822 0.047 . 1029 104 104 VAL CG1 C 21.770 0.110 . 1030 104 104 VAL CG2 C 23.819 0.044 . 1031 104 104 VAL N N 119.972 0.061 . 1032 105 105 GLN H H 8.763 0.005 . 1033 105 105 GLN HA H 4.394 0.011 . 1034 105 105 GLN HB2 H 2.072 0.010 . 1035 105 105 GLN HB3 H 2.200 0.007 . 1036 105 105 GLN HG2 H 2.437 0.007 . 1037 105 105 GLN HG3 H 2.494 0.004 . 1038 105 105 GLN HE21 H 7.090 0.009 . 1039 105 105 GLN HE22 H 7.232 0.011 . 1040 105 105 GLN CA C 59.020 0.053 . 1041 105 105 GLN CB C 28.590 0.035 . 1042 105 105 GLN CG C 33.224 0.062 . 1043 105 105 GLN N N 118.449 0.034 . 1044 105 105 GLN NE2 N 109.969 0.007 . 1045 106 106 VAL H H 7.607 0.015 . 1046 106 106 VAL HA H 3.714 0.006 . 1047 106 106 VAL HB H 2.107 0.009 . 1048 106 106 VAL HG1 H 0.897 0.011 . 1049 106 106 VAL HG2 H 1.041 0.009 . 1050 106 106 VAL CA C 66.408 0.047 . 1051 106 106 VAL CB C 31.697 0.029 . 1052 106 106 VAL CG1 C 20.947 0.084 . 1053 106 106 VAL CG2 C 22.545 0.086 . 1054 106 106 VAL N N 118.643 0.042 . 1055 107 107 VAL H H 7.329 0.015 . 1056 107 107 VAL HA H 3.729 0.006 . 1057 107 107 VAL HB H 2.061 0.007 . 1058 107 107 VAL HG1 H 1.012 0.009 . 1059 107 107 VAL HG2 H 1.046 0.011 . 1060 107 107 VAL CA C 66.373 0.052 . 1061 107 107 VAL CB C 31.318 0.113 . 1062 107 107 VAL CG1 C 22.377 0.114 . 1063 107 107 VAL CG2 C 22.511 0.097 . 1064 107 107 VAL N N 120.205 0.009 . 1065 108 108 LEU H H 8.742 0.007 . 1066 108 108 LEU HA H 4.023 0.014 . 1067 108 108 LEU HB2 H 1.834 0.009 . 1068 108 108 LEU HB3 H 1.865 0.006 . 1069 108 108 LEU HG H 1.756 0.018 . 1070 108 108 LEU HD1 H 0.798 0.010 . 1071 108 108 LEU HD2 H 0.836 0.008 . 1072 108 108 LEU CA C 58.902 0.102 . 1073 108 108 LEU CB C 41.975 0.057 . 1074 108 108 LEU CG C 26.661 0.088 . 1075 108 108 LEU CD1 C 24.887 0.080 . 1076 108 108 LEU CD2 C 26.302 0.139 . 1077 108 108 LEU N N 123.706 0.078 . 1078 109 109 GLN H H 8.456 0.013 . 1079 109 109 GLN HA H 3.981 0.010 . 1080 109 109 GLN HB2 H 2.113 0.006 . 1081 109 109 GLN HB3 H 2.181 0.013 . 1082 109 109 GLN HG2 H 2.332 0.008 . 1083 109 109 GLN HG3 H 2.398 0.006 . 1084 109 109 GLN HE21 H 6.654 0.006 . 1085 109 109 GLN HE22 H 7.244 0.004 . 1086 109 109 GLN CA C 59.066 0.059 . 1087 109 109 GLN CB C 28.267 0.065 . 1088 109 109 GLN CG C 34.052 0.118 . 1089 109 109 GLN N N 119.622 0.024 . 1090 109 109 GLN NE2 N 110.622 0.012 . 1091 110 110 GLN H H 8.060 0.006 . 1092 110 110 GLN HA H 4.074 0.006 . 1093 110 110 GLN HB2 H 2.111 0.007 . 1094 110 110 GLN HB3 H 2.201 0.008 . 1095 110 110 GLN HG2 H 2.415 0.015 . 1096 110 110 GLN HG3 H 2.546 0.007 . 1097 110 110 GLN HE21 H 6.706 0.004 . 1098 110 110 GLN HE22 H 7.309 0.006 . 1099 110 110 GLN CA C 58.076 0.057 . 1100 110 110 GLN CB C 28.692 0.050 . 1101 110 110 GLN CG C 34.011 0.059 . 1102 110 110 GLN N N 117.492 0.009 . 1103 110 110 GLN NE2 N 110.817 0.004 . 1104 111 111 THR H H 7.934 0.005 . 1105 111 111 THR HA H 4.017 0.013 . 1106 111 111 THR HB H 3.767 0.005 . 1107 111 111 THR HG2 H 0.672 0.006 . 1108 111 111 THR CA C 65.020 0.168 . 1109 111 111 THR CB C 69.543 0.128 . 1110 111 111 THR CG2 C 20.879 0.083 . 1111 111 111 THR N N 112.944 0.038 . 1112 112 112 TYR H H 8.404 0.005 . 1113 112 112 TYR HA H 4.697 0.009 . 1114 112 112 TYR HB2 H 2.760 0.007 . 1115 112 112 TYR HB3 H 3.256 0.007 . 1116 112 112 TYR HD1 H 7.152 0.005 . 1117 112 112 TYR HD2 H 7.152 0.005 . 1118 112 112 TYR HE1 H 6.804 0.006 . 1119 112 112 TYR HE2 H 6.804 0.006 . 1120 112 112 TYR CA C 58.420 0.048 . 1121 112 112 TYR CB C 40.341 0.067 . 1122 112 112 TYR CD1 C 132.836 0.046 . 1123 112 112 TYR CE1 C 118.369 0.094 . 1124 112 112 TYR N N 118.273 0.066 . 1125 113 113 GLY H H 7.990 0.004 . 1126 113 113 GLY HA2 H 4.049 0.013 . 1127 113 113 GLY HA3 H 4.143 0.008 . 1128 113 113 GLY CA C 46.009 0.065 . 1129 113 113 GLY N N 109.593 0.011 . 1130 114 114 SER H H 7.636 0.007 . 1131 114 114 SER HA H 4.630 0.008 . 1132 114 114 SER HB2 H 3.753 0.013 . 1133 114 114 SER HB3 H 3.812 0.011 . 1134 114 114 SER CA C 57.356 0.048 . 1135 114 114 SER CB C 64.543 0.043 . 1136 114 114 SER N N 113.965 0.031 . 1137 115 115 THR H H 7.828 0.015 . 1138 115 115 THR HA H 4.406 0.009 . 1139 115 115 THR HB H 4.244 0.014 . 1140 115 115 THR HG2 H 1.176 0.004 . 1141 115 115 THR CA C 61.125 0.066 . 1142 115 115 THR CB C 70.288 0.121 . 1143 115 115 THR CG2 C 21.875 0.152 . 1144 115 115 THR N N 110.456 0.058 . 1145 116 116 LEU H H 8.741 0.008 . 1146 116 116 LEU HA H 4.306 0.006 . 1147 116 116 LEU HB2 H 1.480 0.009 . 1148 116 116 LEU HB3 H 1.480 0.009 . 1149 116 116 LEU HG H 1.509 0.010 . 1150 116 116 LEU HD1 H 0.760 0.010 . 1151 116 116 LEU HD2 H 0.778 0.011 . 1152 116 116 LEU CA C 54.883 0.031 . 1153 116 116 LEU CB C 42.795 0.095 . 1154 116 116 LEU CG C 26.776 0.091 . 1155 116 116 LEU CD1 C 23.846 0.064 . 1156 116 116 LEU CD2 C 24.836 0.072 . 1157 116 116 LEU N N 123.832 0.030 . 1158 117 117 LYS H H 8.479 0.011 . 1159 117 117 LYS HA H 4.413 0.009 . 1160 117 117 LYS HB2 H 1.705 0.007 . 1161 117 117 LYS HB3 H 1.797 0.012 . 1162 117 117 LYS HG2 H 1.328 0.007 . 1163 117 117 LYS HG3 H 1.403 0.013 . 1164 117 117 LYS HD2 H 1.641 0.007 . 1165 117 117 LYS HD3 H 1.641 0.007 . 1166 117 117 LYS HE2 H 2.952 0.017 . 1167 117 117 LYS HE3 H 2.952 0.017 . 1168 117 117 LYS CA C 55.551 0.167 . 1169 117 117 LYS CB C 32.551 0.079 . 1170 117 117 LYS CG C 24.523 0.196 . 1171 117 117 LYS CD C 29.177 0.144 . 1172 117 117 LYS CE C 41.865 0.054 . 1173 117 117 LYS N N 124.713 0.009 . 1174 118 118 VAL H H 8.268 0.005 . 1175 118 118 VAL HA H 4.242 0.006 . 1176 118 118 VAL HB H 2.132 0.009 . 1177 118 118 VAL HG1 H 0.902 0.006 . 1178 118 118 VAL HG2 H 0.925 0.005 . 1179 118 118 VAL CA C 61.955 0.087 . 1180 118 118 VAL CB C 32.837 0.113 . 1181 118 118 VAL CG1 C 20.491 0.089 . 1182 118 118 VAL CG2 C 21.584 0.066 . 1183 118 118 VAL N N 122.419 0.051 . 1184 119 119 THR H H 7.636 0.013 . 1185 119 119 THR HA H 4.135 0.008 . 1186 119 119 THR HB H 4.213 0.007 . 1187 119 119 THR HG2 H 1.127 0.005 . 1188 119 119 THR CA C 62.858 0.053 . 1189 119 119 THR CB C 70.413 0.226 . 1190 119 119 THR CG2 C 21.800 0.112 . 1191 119 119 THR N N 122.034 0.051 . stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCA' '3D HN(CO)CA' '3D HN(CA)CB' '3D HN(COCA)CB' '3D HA(CA)NH' '3D HA(CACO)NH' '3D HNCO' '3D (HCA)CO(CA)NH' '4D HCCH-TOCSY' '4D HCCONH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'RIR of Pol Kappa' _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 1 205 5 HIS HA H 4.634 0.005 . 2 205 5 HIS HB2 H 3.084 0.005 . 3 205 5 HIS HB3 H 3.145 0.005 . 4 205 5 HIS HD2 H 7.026 0.013 . 5 205 5 HIS CA C 56.314 0.005 . 6 205 5 HIS CB C 30.814 0.015 . 7 205 5 HIS CD2 C 119.637 0.140 . 8 207 7 LYS HA H 4.416 0.004 . 9 207 7 LYS HB2 H 1.699 0.010 . 10 207 7 LYS HB3 H 1.852 0.003 . 11 207 7 LYS HG2 H 1.413 0.005 . 12 207 7 LYS HG3 H 1.468 0.007 . 13 207 7 LYS HD2 H 1.644 0.009 . 14 207 7 LYS HD3 H 1.644 0.009 . 15 207 7 LYS HE2 H 2.958 0.006 . 16 207 7 LYS HE3 H 2.958 0.006 . 17 207 7 LYS CA C 55.370 0.000 . 18 207 7 LYS CB C 34.230 0.000 . 19 207 7 LYS CG C 24.741 0.028 . 20 207 7 LYS CD C 28.820 0.000 . 21 208 8 SER HA H 4.838 0.006 . 22 208 8 SER HB2 H 3.712 0.004 . 23 208 8 SER HB3 H 4.189 0.004 . 24 208 8 SER CA C 57.820 0.065 . 25 208 8 SER CB C 63.516 0.021 . 26 209 9 PHE H H 10.847 0.007 . 27 209 9 PHE HA H 4.098 0.007 . 28 209 9 PHE HB2 H 2.249 0.008 . 29 209 9 PHE HB3 H 3.241 0.003 . 30 209 9 PHE HD1 H 6.094 0.011 . 31 209 9 PHE HD2 H 6.094 0.011 . 32 209 9 PHE HE1 H 7.054 0.007 . 33 209 9 PHE HE2 H 7.054 0.007 . 34 209 9 PHE HZ H 7.048 0.008 . 35 209 9 PHE CA C 61.723 0.136 . 36 209 9 PHE CB C 40.063 0.071 . 37 209 9 PHE CD1 C 132.023 0.041 . 38 209 9 PHE CE1 C 130.788 0.049 . 39 209 9 PHE CZ C 129.013 0.047 . 40 209 9 PHE N N 108.560 0.000 . 41 210 10 PHE H H 8.270 0.003 . 42 210 10 PHE HA H 3.862 0.007 . 43 210 10 PHE HB2 H 2.741 0.009 . 44 210 10 PHE HB3 H 3.009 0.005 . 45 210 10 PHE HD1 H 7.018 0.008 . 46 210 10 PHE HD2 H 7.018 0.008 . 47 210 10 PHE HE1 H 6.220 0.008 . 48 210 10 PHE HE2 H 6.220 0.008 . 49 210 10 PHE HZ H 6.301 0.002 . 50 210 10 PHE CA C 62.002 0.057 . 51 210 10 PHE CB C 37.240 0.019 . 52 210 10 PHE CD1 C 130.433 0.067 . 53 210 10 PHE CE1 C 130.430 0.070 . 54 210 10 PHE CZ C 129.412 0.035 . 55 210 10 PHE N N 117.200 0.020 . 56 211 11 ASP H H 8.523 0.012 . 57 211 11 ASP HA H 4.387 0.005 . 58 211 11 ASP HB2 H 2.614 0.008 . 59 211 11 ASP HB3 H 2.614 0.008 . 60 211 11 ASP CA C 57.288 0.120 . 61 211 11 ASP CB C 39.670 0.047 . 62 211 11 ASP N N 121.690 0.049 . 63 212 12 LYS H H 7.505 0.013 . 64 212 12 LYS HA H 3.945 0.006 . 65 212 12 LYS HB2 H 1.817 0.012 . 66 212 12 LYS HB3 H 1.857 0.010 . 67 212 12 LYS HG2 H 1.237 0.012 . 68 212 12 LYS HG3 H 1.431 0.008 . 69 212 12 LYS HD2 H 1.606 0.008 . 70 212 12 LYS HD3 H 1.606 0.008 . 71 212 12 LYS HE2 H 2.914 0.007 . 72 212 12 LYS HE3 H 2.914 0.007 . 73 212 12 LYS CA C 59.456 0.097 . 74 212 12 LYS CB C 31.806 0.138 . 75 212 12 LYS CG C 24.840 0.039 . 76 212 12 LYS CD C 29.206 0.075 . 77 212 12 LYS CE C 41.762 0.024 . 78 212 12 LYS N N 122.063 0.044 . 79 213 13 LYS H H 7.766 0.009 . 80 213 13 LYS HA H 3.856 0.006 . 81 213 13 LYS HB2 H 1.618 0.002 . 82 213 13 LYS HB3 H 1.720 0.003 . 83 213 13 LYS HG2 H 0.684 0.007 . 84 213 13 LYS HG3 H 0.684 0.007 . 85 213 13 LYS HD2 H 1.324 0.003 . 86 213 13 LYS HD3 H 1.324 0.003 . 87 213 13 LYS HE2 H 2.409 0.003 . 88 213 13 LYS HE3 H 2.658 0.005 . 89 213 13 LYS CA C 56.698 0.100 . 90 213 13 LYS CB C 30.318 0.062 . 91 213 13 LYS CG C 23.069 0.051 . 92 213 13 LYS CD C 26.306 0.048 . 93 213 13 LYS CE C 41.596 0.059 . 94 213 13 LYS N N 117.678 0.019 . 95 214 14 ARG H H 8.420 0.008 . 96 214 14 ARG HA H 3.948 0.005 . 97 214 14 ARG HB2 H 1.724 0.010 . 98 214 14 ARG HB3 H 1.858 0.007 . 99 214 14 ARG HG2 H 1.314 0.005 . 100 214 14 ARG HG3 H 1.415 0.008 . 101 214 14 ARG HD2 H 3.072 0.005 . 102 214 14 ARG HD3 H 3.239 0.013 . 103 214 14 ARG CA C 59.482 0.047 . 104 214 14 ARG CB C 30.525 0.094 . 105 214 14 ARG CG C 27.871 0.100 . 106 214 14 ARG CD C 42.913 0.066 . 107 214 14 ARG N N 121.500 0.042 . 108 215 15 SER H H 7.721 0.011 . 109 215 15 SER HA H 4.194 0.006 . 110 215 15 SER HB2 H 3.949 0.005 . 111 215 15 SER HB3 H 3.949 0.005 . 112 215 15 SER CA C 61.061 0.033 . 113 215 15 SER CB C 63.090 0.043 . 114 215 15 SER N N 113.617 0.030 . 115 216 16 GLU H H 7.778 0.018 . 116 216 16 GLU HA H 4.086 0.008 . 117 216 16 GLU HB2 H 2.031 0.005 . 118 216 16 GLU HB3 H 2.031 0.005 . 119 216 16 GLU HG2 H 2.175 0.007 . 120 216 16 GLU HG3 H 2.408 0.005 . 121 216 16 GLU CA C 57.969 0.051 . 122 216 16 GLU CB C 29.962 0.064 . 123 216 16 GLU CG C 36.426 0.088 . 124 216 16 GLU N N 121.086 0.072 . 125 217 17 ARG H H 7.612 0.005 . 126 217 17 ARG HA H 4.162 0.009 . 127 217 17 ARG HB2 H 1.904 0.007 . 128 217 17 ARG HB3 H 1.904 0.007 . 129 217 17 ARG HG2 H 1.584 0.006 . 130 217 17 ARG HG3 H 1.727 0.008 . 131 217 17 ARG HD2 H 3.218 0.007 . 132 217 17 ARG HD3 H 3.218 0.007 . 133 217 17 ARG CA C 57.834 0.130 . 134 217 17 ARG CB C 30.553 0.032 . 135 217 17 ARG CG C 27.791 0.090 . 136 217 17 ARG CD C 43.006 0.067 . 137 217 17 ARG N N 119.273 0.003 . 138 218 18 ILE H H 7.790 0.004 . 139 218 18 ILE HA H 4.079 0.006 . 140 218 18 ILE HB H 1.913 0.004 . 141 218 18 ILE HG12 H 1.197 0.008 . 142 218 18 ILE HG13 H 1.510 0.005 . 143 218 18 ILE HG2 H 0.886 0.007 . 144 218 18 ILE HD1 H 0.813 0.005 . 145 218 18 ILE CA C 62.367 0.143 . 146 218 18 ILE CB C 38.441 0.056 . 147 218 18 ILE CG1 C 27.618 0.068 . 148 218 18 ILE CG2 C 17.487 0.063 . 149 218 18 ILE CD1 C 13.050 0.053 . 150 218 18 ILE N N 118.978 0.000 . 151 219 19 SER H H 8.029 0.005 . 152 219 19 SER HA H 4.411 0.012 . 153 219 19 SER HB2 H 3.845 0.002 . 154 219 19 SER HB3 H 3.845 0.002 . 155 219 19 SER CA C 58.456 0.000 . 156 219 19 SER CB C 63.843 0.033 . 157 219 19 SER N N 117.441 0.035 . 158 220 20 ASN H H 8.213 0.007 . 159 220 20 ASN HA H 4.734 0.005 . 160 220 20 ASN HB2 H 2.783 0.000 . 161 220 20 ASN HB3 H 2.865 0.005 . 162 220 20 ASN CA C 53.341 0.015 . 163 220 20 ASN CB C 38.719 0.014 . 164 220 20 ASN N N 120.084 0.022 . 165 221 21 CYS H H 8.140 0.005 . 166 221 21 CYS HA H 4.463 0.005 . 167 221 21 CYS HB2 H 2.920 0.005 . 168 221 21 CYS HB3 H 2.920 0.005 . 169 221 21 CYS CA C 58.651 0.129 . 170 221 21 CYS CB C 27.580 0.078 . 171 221 21 CYS N N 118.834 0.032 . 172 222 22 GLN H H 8.348 0.005 . 173 222 22 GLN HA H 4.293 0.000 . 174 222 22 GLN HB2 H 1.656 0.000 . 175 222 22 GLN HB3 H 1.656 0.000 . 176 222 22 GLN CA C 55.900 0.000 . 177 222 22 GLN CB C 29.134 0.000 . 178 222 22 GLN N N 122.118 0.018 . 179 223 23 ASP H H 8.308 0.005 . 180 223 23 ASP HA H 4.664 0.006 . 181 223 23 ASP HB2 H 2.615 0.004 . 182 223 23 ASP HB3 H 2.731 0.004 . 183 223 23 ASP CA C 54.554 0.083 . 184 223 23 ASP CB C 41.257 0.033 . 185 223 23 ASP N N 121.582 0.014 . 186 224 24 THR H H 8.056 0.006 . 187 224 24 THR HA H 4.400 0.004 . 188 224 24 THR HB H 4.314 0.004 . 189 224 24 THR HG2 H 1.167 0.005 . 190 224 24 THR CA C 61.197 0.048 . 191 224 24 THR CB C 69.572 0.025 . 192 224 24 THR CG2 C 21.269 0.069 . 193 224 24 THR N N 113.896 0.027 . 194 225 25 SER H H 7.957 0.004 . 195 225 25 SER HA H 4.227 0.002 . 196 225 25 SER CA C 60.168 0.062 . 197 225 25 SER N N 123.678 0.013 . stop_ save_