data_17388 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Zinc Finger Domain of USP13 ; _BMRB_accession_number 17388 _BMRB_flat_file_name bmr17388.str _Entry_type original _Submission_date 2010-12-28 _Accession_date 2010-12-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Yuhang . . 2 Zhou Chenjie . . 3 Zhou Ziren . . 4 Song Aixin . . 5 Hu Hongyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 542 "13C chemical shifts" 408 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-12-14 original author . stop_ _Original_release_date 2011-12-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Biochemical Characterization of the Ubiquitin Receptors in USP13 Reveals Different Catalytic Activation of Deubiquitination from Its Analogue USP5' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Yuhang . . 2 Song Aixin . . 3 Zhou Chenjie . . 4 Zhou Ziren . . 5 Hu Hongyu . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name USP13 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label USP13 $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 12696.393 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; VSKYANNLTQLDNGVRIPPS GWKCARCDLRENLWLNLTDG SVLCGKWFFDSSGGNGHALE HYRDMGYPLAVKLGTITPDG ADVYSFQEEEPVLDPHLAKH LAHFGIDMLHMHGT ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 SER 3 LYS 4 TYR 5 ALA 6 ASN 7 ASN 8 LEU 9 THR 10 GLN 11 LEU 12 ASP 13 ASN 14 GLY 15 VAL 16 ARG 17 ILE 18 PRO 19 PRO 20 SER 21 GLY 22 TRP 23 LYS 24 CYS 25 ALA 26 ARG 27 CYS 28 ASP 29 LEU 30 ARG 31 GLU 32 ASN 33 LEU 34 TRP 35 LEU 36 ASN 37 LEU 38 THR 39 ASP 40 GLY 41 SER 42 VAL 43 LEU 44 CYS 45 GLY 46 LYS 47 TRP 48 PHE 49 PHE 50 ASP 51 SER 52 SER 53 GLY 54 GLY 55 ASN 56 GLY 57 HIS 58 ALA 59 LEU 60 GLU 61 HIS 62 TYR 63 ARG 64 ASP 65 MET 66 GLY 67 TYR 68 PRO 69 LEU 70 ALA 71 VAL 72 LYS 73 LEU 74 GLY 75 THR 76 ILE 77 THR 78 PRO 79 ASP 80 GLY 81 ALA 82 ASP 83 VAL 84 TYR 85 SER 86 PHE 87 GLN 88 GLU 89 GLU 90 GLU 91 PRO 92 VAL 93 LEU 94 ASP 95 PRO 96 HIS 97 LEU 98 ALA 99 LYS 100 HIS 101 LEU 102 ALA 103 HIS 104 PHE 105 GLY 106 ILE 107 ASP 108 MET 109 LEU 110 HIS 111 MET 112 HIS 113 GLY 114 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 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 2L80 "Solution Structure Of The Zinc Finger Domain Of Usp13" 100.00 116 100.00 100.00 6.09e-79 DBJ BAF83027 "unnamed protein product [Homo sapiens]" 100.00 863 99.12 100.00 6.90e-74 DBJ BAG63715 "unnamed protein product [Homo sapiens]" 100.00 798 100.00 100.00 1.20e-74 EMBL CAL38193 "hypothetical protein [synthetic construct]" 100.00 863 100.00 100.00 4.37e-74 EMBL CAL38270 "hypothetical protein [synthetic construct]" 99.12 863 100.00 100.00 2.40e-73 EMBL CAL38486 "hypothetical protein [synthetic construct]" 100.00 863 100.00 100.00 4.94e-74 EMBL CAL38655 "hypothetical protein [synthetic construct]" 100.00 863 100.00 100.00 5.25e-74 GB AAC63405 "isopeptidase T-3 [Homo sapiens]" 100.00 863 100.00 100.00 4.24e-74 GB AAH16146 "Ubiquitin specific peptidase 13 (isopeptidase T-3) [Homo sapiens]" 100.00 863 100.00 100.00 4.65e-74 GB ABM83398 "ubiquitin specific peptidase 13 (isopeptidase T-3) [synthetic construct]" 100.00 863 100.00 100.00 4.65e-74 GB ABM86610 "ubiquitin specific peptidase 13 (isopeptidase T-3) [synthetic construct]" 100.00 863 100.00 100.00 4.65e-74 GB ADM34989 "ubiquitin specific protease 13 [Homo sapiens]" 100.00 863 100.00 100.00 4.65e-74 REF NP_001178195 "ubiquitin carboxyl-terminal hydrolase 13 [Bos taurus]" 100.00 863 98.25 98.25 3.85e-72 REF NP_001252567 "ubiquitin carboxyl-terminal hydrolase 13 [Macaca mulatta]" 100.00 863 100.00 100.00 5.58e-74 REF NP_003931 "ubiquitin carboxyl-terminal hydrolase 13 [Homo sapiens]" 100.00 863 100.00 100.00 4.65e-74 REF XP_002912504 "PREDICTED: ubiquitin carboxyl-terminal hydrolase 13 isoform X1 [Ailuropoda melanoleuca]" 100.00 854 99.12 100.00 1.53e-73 REF XP_003310172 "PREDICTED: ubiquitin carboxyl-terminal hydrolase 13 isoform X1 [Pan troglodytes]" 100.00 863 100.00 100.00 4.16e-74 SP E1BMF7 "RecName: Full=Ubiquitin carboxyl-terminal hydrolase 13; AltName: Full=Deubiquitinating enzyme 13; AltName: Full=Ubiquitin thioe" 100.00 863 98.25 98.25 3.85e-72 SP Q92995 "RecName: Full=Ubiquitin carboxyl-terminal hydrolase 13; AltName: Full=Deubiquitinating enzyme 13; AltName: Full=Isopeptidase T-" 100.00 863 100.00 100.00 4.65e-74 TPG DAA33286 "TPA: ubiquitin specific peptidase 13 (isopeptidase T-3) [Bos taurus]" 100.00 863 98.25 98.25 3.85e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity Human 9606 Eukaryota Metazoa Homo sapiens USP13 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $entity 'recombinant technology' . Escherichia coli BL21 BL21(DE3) pET-M stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM [U-15N] 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 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 _Isotopic_labeling $entity 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing 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 . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 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 '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name USP13 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 VAL H H 8.554 0.005 . 2 1 1 VAL HA H 4.171 0.011 1 3 1 1 VAL HB H 1.995 0.007 1 4 1 1 VAL HG1 H 1.028 0.007 2 5 1 1 VAL HG2 H 0.949 0.008 2 6 1 1 VAL C C 173.972 0.000 1 7 1 1 VAL CA C 62.923 0.133 1 8 1 1 VAL CB C 32.225 0.062 1 9 1 1 VAL CG1 C 21.913 0.168 2 10 1 1 VAL CG2 C 21.067 0.055 2 11 1 1 VAL N N 123.617 0.060 1 12 2 2 SER H H 8.140 0.004 . 13 2 2 SER HA H 4.687 0.006 1 14 2 2 SER HB2 H 3.914 0.009 2 15 2 2 SER HB3 H 3.802 0.005 2 16 2 2 SER C C 174.021 0.000 1 17 2 2 SER CA C 57.716 0.125 1 18 2 2 SER CB C 64.070 0.273 1 19 2 2 SER N N 120.671 0.038 1 20 3 3 LYS H H 9.644 0.014 . 21 3 3 LYS HA H 4.172 0.010 1 22 3 3 LYS HB2 H 1.506 0.005 1 23 3 3 LYS HB3 H 1.506 0.005 1 24 3 3 LYS HG2 H 1.223 0.007 2 25 3 3 LYS HG3 H 1.050 0.009 2 26 3 3 LYS HD2 H 1.583 0.010 1 27 3 3 LYS HD3 H 1.583 0.010 1 28 3 3 LYS HE2 H 2.921 0.003 1 29 3 3 LYS HE3 H 2.921 0.003 1 30 3 3 LYS C C 173.824 0.000 1 31 3 3 LYS CA C 58.038 0.102 1 32 3 3 LYS CB C 32.063 0.039 1 33 3 3 LYS CG C 24.533 0.116 1 34 3 3 LYS CD C 29.065 0.060 1 35 3 3 LYS CE C 41.855 0.083 1 36 3 3 LYS N N 130.221 0.085 1 37 4 4 TYR H H 8.475 0.005 . 38 4 4 TYR HA H 4.551 0.009 1 39 4 4 TYR HB2 H 3.293 0.008 2 40 4 4 TYR HB3 H 2.483 0.011 2 41 4 4 TYR HD1 H 7.152 0.007 1 42 4 4 TYR HD2 H 7.152 0.007 1 43 4 4 TYR C C 172.816 0.000 1 44 4 4 TYR CA C 58.460 0.091 1 45 4 4 TYR CB C 38.825 0.088 1 46 4 4 TYR N N 118.214 0.041 1 47 5 5 ALA H H 7.416 0.011 . 48 5 5 ALA HA H 4.091 0.008 1 49 5 5 ALA HB H 1.685 0.008 1 50 5 5 ALA C C 174.914 0.000 1 51 5 5 ALA CA C 54.629 0.126 1 52 5 5 ALA CB C 19.815 0.098 1 53 5 5 ALA N N 119.764 0.042 1 54 6 6 ASN H H 8.128 0.009 . 55 6 6 ASN HA H 4.610 0.007 1 56 6 6 ASN HB2 H 2.791 0.007 1 57 6 6 ASN HB3 H 2.791 0.007 1 58 6 6 ASN C C 172.512 0.000 1 59 6 6 ASN CA C 54.790 0.105 1 60 6 6 ASN CB C 38.564 0.072 1 61 6 6 ASN N N 114.384 0.042 1 62 7 7 ASN H H 8.154 0.007 . 63 7 7 ASN HA H 4.800 0.005 1 64 7 7 ASN HB2 H 2.847 0.005 2 65 7 7 ASN HB3 H 2.716 0.005 2 66 7 7 ASN C C 171.141 0.000 1 67 7 7 ASN CA C 52.278 0.084 1 68 7 7 ASN CB C 38.180 0.080 1 69 7 7 ASN N N 117.680 0.046 1 70 8 8 LEU H H 7.397 0.014 . 71 8 8 LEU HA H 4.212 0.007 1 72 8 8 LEU HB2 H 1.523 0.011 2 73 8 8 LEU HB3 H 1.350 0.009 2 74 8 8 LEU HG H 1.155 0.010 1 75 8 8 LEU HD1 H 0.089 0.007 2 76 8 8 LEU HD2 H 0.847 0.006 2 77 8 8 LEU C C 173.989 0.000 1 78 8 8 LEU CA C 55.739 0.151 1 79 8 8 LEU CB C 43.299 0.059 1 80 8 8 LEU CG C 26.048 0.259 1 81 8 8 LEU CD1 C 25.431 0.057 2 82 8 8 LEU CD2 C 22.988 0.103 2 83 8 8 LEU N N 123.010 0.019 1 84 9 9 THR H H 8.588 0.009 . 85 9 9 THR HA H 4.215 0.009 1 86 9 9 THR HB H 3.988 0.009 1 87 9 9 THR HG2 H 1.096 0.008 1 88 9 9 THR C C 170.391 0.000 1 89 9 9 THR CA C 62.787 0.059 1 90 9 9 THR CB C 69.189 0.245 1 91 9 9 THR CG2 C 21.404 0.049 1 92 9 9 THR N N 125.227 0.084 1 93 10 10 GLN H H 8.573 0.009 . 94 10 10 GLN HA H 4.858 0.015 1 95 10 10 GLN HB2 H 1.159 0.008 2 96 10 10 GLN HB3 H 0.921 0.008 2 97 10 10 GLN HG2 H 2.252 0.009 2 98 10 10 GLN HG3 H 1.673 0.009 2 99 10 10 GLN C C 172.427 0.000 1 100 10 10 GLN CA C 55.089 0.179 1 101 10 10 GLN CB C 31.538 0.075 1 102 10 10 GLN CG C 35.049 0.127 1 103 10 10 GLN N N 124.446 0.118 1 104 11 11 LEU H H 8.667 0.005 . 105 11 11 LEU HA H 4.255 0.009 1 106 11 11 LEU HB2 H 1.899 0.009 2 107 11 11 LEU HB3 H 1.501 0.008 2 108 11 11 LEU HG H 0.996 0.010 1 109 11 11 LEU HD1 H 0.783 0.006 1 110 11 11 LEU HD2 H 0.783 0.006 1 111 11 11 LEU C C 175.009 0.000 1 112 11 11 LEU CA C 54.932 0.085 1 113 11 11 LEU CB C 41.737 0.102 1 114 11 11 LEU CG C 25.641 0.097 1 115 11 11 LEU CD1 C 21.271 0.106 1 116 11 11 LEU CD2 C 21.271 0.106 1 117 11 11 LEU N N 121.966 0.046 1 118 12 12 ASP H H 9.088 0.010 . 119 12 12 ASP HA H 5.247 0.009 1 120 12 12 ASP HB2 H 2.859 0.013 2 121 12 12 ASP HB3 H 2.644 0.003 2 122 12 12 ASP C C 172.747 0.000 1 123 12 12 ASP CA C 53.002 0.086 1 124 12 12 ASP CB C 39.070 0.112 1 125 12 12 ASP N N 127.116 0.089 1 126 13 13 ASN H H 7.941 0.009 . 127 13 13 ASN HA H 4.814 0.003 1 128 13 13 ASN HB2 H 3.351 0.011 2 129 13 13 ASN HB3 H 2.760 0.013 2 130 13 13 ASN C C 174.433 0.000 1 131 13 13 ASN CA C 51.778 0.149 1 132 13 13 ASN CB C 38.979 0.072 1 133 13 13 ASN N N 118.354 0.071 1 134 14 14 GLY H H 9.347 0.004 . 135 14 14 GLY HA2 H 4.092 0.011 2 136 14 14 GLY HA3 H 3.753 0.005 2 137 14 14 GLY C C 171.544 0.000 1 138 14 14 GLY CA C 45.840 0.096 1 139 14 14 GLY N N 110.290 0.027 1 140 15 15 VAL H H 7.593 0.010 . 141 15 15 VAL HA H 3.824 0.007 1 142 15 15 VAL HB H 2.249 0.005 1 143 15 15 VAL HG1 H 1.016 0.006 2 144 15 15 VAL HG2 H 0.992 0.006 2 145 15 15 VAL C C 173.070 0.000 1 146 15 15 VAL CA C 64.856 0.099 1 147 15 15 VAL CB C 31.894 0.113 1 148 15 15 VAL CG1 C 22.752 0.069 2 149 15 15 VAL CG2 C 21.561 0.105 2 150 15 15 VAL N N 121.672 0.091 1 151 16 16 ARG H H 8.393 0.007 . 152 16 16 ARG HA H 4.845 0.009 1 153 16 16 ARG HB2 H 1.846 0.005 2 154 16 16 ARG HB3 H 1.735 0.007 2 155 16 16 ARG HG2 H 1.679 0.009 2 156 16 16 ARG HG3 H 1.562 0.005 2 157 16 16 ARG HD2 H 3.171 0.007 1 158 16 16 ARG HD3 H 3.171 0.007 1 159 16 16 ARG C C 172.605 0.000 1 160 16 16 ARG CA C 53.596 0.106 1 161 16 16 ARG CB C 32.182 0.071 1 162 16 16 ARG CG C 26.999 0.132 1 163 16 16 ARG CD C 43.046 0.111 1 164 16 16 ARG N N 127.113 0.021 1 165 17 17 ILE H H 8.503 0.005 . 166 17 17 ILE HA H 4.830 0.008 1 167 17 17 ILE HB H 2.048 0.006 1 168 17 17 ILE HG12 H 1.706 0.005 2 169 17 17 ILE HG13 H 1.200 0.006 2 170 17 17 ILE HG2 H 1.073 0.006 1 171 17 17 ILE HD1 H 0.714 0.009 1 172 17 17 ILE CA C 55.502 0.137 1 173 17 17 ILE CB C 37.386 0.070 1 174 17 17 ILE CG1 C 26.889 0.162 1 175 17 17 ILE CG2 C 16.033 0.028 1 176 17 17 ILE CD1 C 9.465 0.023 1 177 17 17 ILE N N 126.200 0.025 1 178 18 18 PRO HA H 4.974 0.005 1 179 18 18 PRO HB2 H 2.538 0.005 2 180 18 18 PRO HB3 H 2.313 0.008 2 181 18 18 PRO HG2 H 2.263 0.006 2 182 18 18 PRO HG3 H 2.119 0.008 2 183 18 18 PRO HD2 H 4.117 0.009 2 184 18 18 PRO HD3 H 4.062 0.007 2 185 18 18 PRO CA C 62.021 0.028 1 186 18 18 PRO CB C 31.811 0.085 1 187 18 18 PRO CG C 26.797 0.058 1 188 18 18 PRO CD C 51.215 0.091 1 189 19 19 PRO HA H 4.685 0.005 1 190 19 19 PRO HB2 H 2.406 0.009 2 191 19 19 PRO HB3 H 2.068 0.008 2 192 19 19 PRO HG2 H 2.119 0.005 2 193 19 19 PRO HG3 H 2.021 0.003 2 194 19 19 PRO HD2 H 3.849 0.007 1 195 19 19 PRO HD3 H 3.849 0.007 1 196 19 19 PRO C C 172.102 0.000 1 197 19 19 PRO CA C 64.324 0.128 1 198 19 19 PRO CB C 32.050 0.137 1 199 19 19 PRO CG C 27.149 0.178 1 200 19 19 PRO CD C 50.378 0.121 1 201 20 20 SER H H 7.030 0.005 . 202 20 20 SER HA H 3.050 0.009 1 203 20 20 SER HB2 H 3.601 0.013 2 204 20 20 SER HB3 H 3.498 0.012 2 205 20 20 SER C C 170.083 0.000 1 206 20 20 SER CA C 56.326 0.087 1 207 20 20 SER CB C 63.967 0.074 1 208 20 20 SER N N 107.828 0.040 1 209 21 21 GLY H H 8.108 0.005 . 210 21 21 GLY HA2 H 3.751 0.005 2 211 21 21 GLY HA3 H 3.579 0.011 2 212 21 21 GLY C C 171.326 0.000 1 213 21 21 GLY CA C 46.021 0.121 1 214 21 21 GLY N N 105.967 0.020 1 215 22 22 TRP H H 6.433 0.005 . 216 22 22 TRP HA H 4.493 0.006 1 217 22 22 TRP HB2 H 3.116 0.007 2 218 22 22 TRP HB3 H 2.994 0.008 2 219 22 22 TRP HD1 H 7.601 0.008 1 220 22 22 TRP C C 171.531 0.000 1 221 22 22 TRP CA C 56.535 0.106 1 222 22 22 TRP CB C 28.998 0.063 1 223 22 22 TRP N N 118.478 0.024 1 224 23 23 LYS H H 8.356 0.005 . 225 23 23 LYS HA H 4.798 0.009 1 226 23 23 LYS HB2 H 1.626 0.009 1 227 23 23 LYS HB3 H 1.626 0.009 1 228 23 23 LYS HG2 H 1.876 0.009 2 229 23 23 LYS HG3 H 1.274 0.014 2 230 23 23 LYS HD2 H 1.783 0.007 1 231 23 23 LYS HD3 H 1.783 0.007 1 232 23 23 LYS HE2 H 3.062 0.007 1 233 23 23 LYS HE3 H 3.062 0.007 1 234 23 23 LYS C C 170.601 0.000 1 235 23 23 LYS CA C 55.035 0.076 1 236 23 23 LYS CB C 35.936 0.083 1 237 23 23 LYS CG C 21.984 0.038 1 238 23 23 LYS CD C 28.851 0.127 1 239 23 23 LYS CE C 40.999 0.110 1 240 23 23 LYS N N 120.044 0.029 1 241 24 24 CYS H H 8.506 0.007 . 242 24 24 CYS HA H 4.288 0.007 1 243 24 24 CYS HB2 H 3.483 0.006 2 244 24 24 CYS HB3 H 2.885 0.009 2 245 24 24 CYS C C 172.907 0.000 1 246 24 24 CYS CA C 60.390 0.126 1 247 24 24 CYS CB C 30.218 0.037 1 248 24 24 CYS N N 125.606 0.096 1 249 25 25 ALA H H 9.030 0.011 . 250 25 25 ALA HA H 4.294 0.003 1 251 25 25 ALA HB H 1.599 0.005 1 252 25 25 ALA C C 176.466 0.000 1 253 25 25 ALA CA C 54.894 0.052 1 254 25 25 ALA CB C 18.795 0.084 1 255 25 25 ALA N N 129.796 0.031 1 256 26 26 ARG H H 9.364 0.008 . 257 26 26 ARG HA H 4.371 0.007 1 258 26 26 ARG HB2 H 1.218 0.009 2 259 26 26 ARG HB3 H 0.708 0.013 2 260 26 26 ARG HG2 H 1.424 0.013 2 261 26 26 ARG HG3 H 1.319 0.007 2 262 26 26 ARG HD2 H 3.026 0.007 1 263 26 26 ARG HD3 H 3.026 0.007 1 264 26 26 ARG C C 172.384 0.000 1 265 26 26 ARG CA C 55.447 0.104 1 266 26 26 ARG CB C 31.412 0.075 1 267 26 26 ARG CG C 27.141 0.084 1 268 26 26 ARG CD C 42.699 0.088 1 269 26 26 ARG N N 117.326 0.026 1 270 27 27 CYS H H 7.591 0.007 . 271 27 27 CYS HA H 4.984 0.005 1 272 27 27 CYS HB2 H 3.449 0.015 2 273 27 27 CYS HB3 H 3.343 0.007 2 274 27 27 CYS C C 169.904 0.000 1 275 27 27 CYS CA C 58.989 0.052 1 276 27 27 CYS CB C 30.091 0.046 1 277 27 27 CYS N N 119.067 0.024 1 278 28 28 ASP H H 8.258 0.007 . 279 28 28 ASP HA H 4.721 0.009 1 280 28 28 ASP HB2 H 2.883 0.012 2 281 28 28 ASP HB3 H 2.757 0.011 2 282 28 28 ASP C C 173.757 0.000 1 283 28 28 ASP CA C 54.713 0.121 1 284 28 28 ASP CB C 41.242 0.062 1 285 28 28 ASP N N 114.418 0.044 1 286 29 29 LEU H H 8.499 0.008 . 287 29 29 LEU HA H 4.274 0.012 1 288 29 29 LEU HB2 H 1.978 0.007 2 289 29 29 LEU HB3 H 1.542 0.007 2 290 29 29 LEU HG H 2.209 0.008 1 291 29 29 LEU HD1 H 1.230 0.007 2 292 29 29 LEU HD2 H 1.071 0.008 2 293 29 29 LEU C C 174.384 0.000 1 294 29 29 LEU CA C 57.296 0.139 1 295 29 29 LEU CB C 42.827 0.102 1 296 29 29 LEU CG C 27.687 0.106 1 297 29 29 LEU CD1 C 26.225 0.033 2 298 29 29 LEU CD2 C 22.951 0.060 2 299 29 29 LEU N N 122.241 0.029 1 300 30 30 ARG H H 8.733 0.005 . 301 30 30 ARG HA H 4.774 0.009 1 302 30 30 ARG HB2 H 2.360 0.008 2 303 30 30 ARG HB3 H 1.671 0.009 2 304 30 30 ARG HG2 H 1.908 0.007 2 305 30 30 ARG HG3 H 1.829 0.011 2 306 30 30 ARG HD2 H 3.277 0.005 1 307 30 30 ARG HD3 H 3.277 0.005 1 308 30 30 ARG C C 172.226 0.000 1 309 30 30 ARG CA C 55.150 0.119 1 310 30 30 ARG CB C 31.711 0.075 1 311 30 30 ARG CG C 27.745 0.100 1 312 30 30 ARG CD C 43.284 0.114 1 313 30 30 ARG N N 117.045 0.026 1 314 31 31 GLU H H 7.144 0.007 . 315 31 31 GLU HA H 4.686 0.008 1 316 31 31 GLU HB2 H 2.079 0.009 2 317 31 31 GLU HB3 H 1.894 0.006 2 318 31 31 GLU HG2 H 2.234 0.005 1 319 31 31 GLU HG3 H 2.234 0.005 1 320 31 31 GLU C C 171.200 0.000 1 321 31 31 GLU CA C 54.098 0.112 1 322 31 31 GLU CB C 33.255 0.101 1 323 31 31 GLU CG C 35.640 0.101 1 324 31 31 GLU N N 117.520 0.032 1 325 32 32 ASN H H 8.888 0.005 . 326 32 32 ASN HA H 4.133 0.006 1 327 32 32 ASN HB2 H 3.503 0.008 2 328 32 32 ASN HB3 H 2.586 0.012 2 329 32 32 ASN C C 170.063 0.000 1 330 32 32 ASN CA C 53.238 0.204 1 331 32 32 ASN CB C 36.470 0.125 1 332 32 32 ASN N N 117.778 0.038 1 333 33 33 LEU H H 8.664 0.007 . 334 33 33 LEU HA H 4.617 0.009 1 335 33 33 LEU HB2 H 1.599 0.009 2 336 33 33 LEU HB3 H 0.822 0.006 2 337 33 33 LEU HG H 1.076 0.010 1 338 33 33 LEU HD1 H 0.704 0.014 2 339 33 33 LEU HD2 H 0.512 0.010 2 340 33 33 LEU C C 172.455 0.000 1 341 33 33 LEU CA C 53.452 0.068 1 342 33 33 LEU CB C 44.427 0.055 1 343 33 33 LEU CG C 26.204 0.054 1 344 33 33 LEU CD1 C 26.825 0.062 2 345 33 33 LEU CD2 C 21.821 0.047 2 346 33 33 LEU N N 117.404 0.030 1 347 34 34 TRP H H 9.101 0.007 . 348 34 34 TRP HA H 4.756 0.014 1 349 34 34 TRP HB2 H 2.958 0.013 1 350 34 34 TRP HB3 H 2.958 0.013 1 351 34 34 TRP HD1 H 7.048 0.006 1 352 34 34 TRP C C 172.096 0.000 1 353 34 34 TRP CA C 55.999 0.107 1 354 34 34 TRP CB C 30.428 0.044 1 355 34 34 TRP N N 121.204 0.036 1 356 35 35 LEU H H 9.667 0.007 . 357 35 35 LEU HA H 5.292 0.011 1 358 35 35 LEU HB2 H 1.821 0.007 2 359 35 35 LEU HB3 H 0.892 0.007 2 360 35 35 LEU HG H 1.050 0.007 1 361 35 35 LEU HD1 H 0.518 0.014 2 362 35 35 LEU HD2 H 0.391 0.009 2 363 35 35 LEU C C 173.038 0.000 1 364 35 35 LEU CA C 52.190 0.099 1 365 35 35 LEU CB C 44.187 0.085 1 366 35 35 LEU CG C 27.089 0.042 1 367 35 35 LEU CD1 C 26.617 0.073 2 368 35 35 LEU CD2 C 26.382 0.040 2 369 35 35 LEU N N 128.410 0.063 1 370 36 36 ASN H H 9.232 0.004 . 371 36 36 ASN HA H 5.076 0.015 1 372 36 36 ASN HB2 H 3.635 0.006 2 373 36 36 ASN HB3 H 3.032 0.005 2 374 36 36 ASN C C 173.891 0.000 1 375 36 36 ASN CA C 55.056 0.075 1 376 36 36 ASN CB C 39.944 0.093 1 377 36 36 ASN N N 128.851 0.021 1 378 37 37 LEU H H 8.515 0.009 . 379 37 37 LEU HA H 4.250 0.009 1 380 37 37 LEU HB2 H 1.786 0.008 2 381 37 37 LEU HB3 H 1.416 0.007 2 382 37 37 LEU HG H 1.648 0.008 1 383 37 37 LEU HD1 H 0.847 0.006 2 384 37 37 LEU HD2 H 0.857 0.006 2 385 37 37 LEU C C 173.492 0.000 1 386 37 37 LEU CA C 56.299 0.066 1 387 37 37 LEU CB C 42.730 0.089 1 388 37 37 LEU CG C 27.032 0.114 1 389 37 37 LEU CD1 C 25.528 0.068 2 390 37 37 LEU CD2 C 22.759 0.088 2 391 37 37 LEU N N 125.063 0.123 1 392 38 38 THR H H 9.176 0.011 . 393 38 38 THR HA H 4.674 0.002 1 394 38 38 THR HB H 3.480 0.006 1 395 38 38 THR HG2 H 0.346 0.007 1 396 38 38 THR C C 171.366 0.000 1 397 38 38 THR CA C 66.319 0.191 1 398 38 38 THR CB C 69.260 0.152 1 399 38 38 THR CG2 C 19.921 0.051 1 400 38 38 THR N N 115.954 0.043 1 401 39 39 ASP H H 7.253 0.013 . 402 39 39 ASP HA H 4.980 0.006 1 403 39 39 ASP HB2 H 3.189 0.006 2 404 39 39 ASP HB3 H 2.464 0.006 2 405 39 39 ASP C C 174.004 0.000 1 406 39 39 ASP CA C 52.109 0.088 1 407 39 39 ASP CB C 42.557 0.157 1 408 39 39 ASP N N 114.552 0.067 1 409 40 40 GLY H H 8.500 0.008 . 410 40 40 GLY HA2 H 3.152 0.008 2 411 40 40 GLY HA3 H 2.742 0.008 2 412 40 40 GLY C C 169.327 0.000 1 413 40 40 GLY CA C 45.852 0.064 1 414 40 40 GLY N N 114.786 0.033 1 415 41 41 SER H H 7.865 0.005 . 416 41 41 SER HA H 3.954 0.006 1 417 41 41 SER HB2 H 3.813 0.013 2 418 41 41 SER HB3 H 3.510 0.009 2 419 41 41 SER C C 170.653 0.000 1 420 41 41 SER CA C 58.684 0.126 1 421 41 41 SER CB C 64.027 0.075 1 422 41 41 SER N N 114.370 0.085 1 423 42 42 VAL H H 8.599 0.008 . 424 42 42 VAL HA H 4.542 0.009 1 425 42 42 VAL HB H 2.178 0.006 1 426 42 42 VAL HG1 H 0.629 0.012 2 427 42 42 VAL HG2 H 0.808 0.006 2 428 42 42 VAL C C 171.681 0.000 1 429 42 42 VAL CA C 62.544 0.125 1 430 42 42 VAL CB C 32.109 0.112 1 431 42 42 VAL CG1 C 23.509 0.032 2 432 42 42 VAL CG2 C 21.709 0.041 2 433 42 42 VAL N N 125.619 0.034 1 434 43 43 LEU H H 8.549 0.012 . 435 43 43 LEU HA H 6.234 0.010 1 436 43 43 LEU HB2 H 1.925 0.005 2 437 43 43 LEU HB3 H 1.344 0.009 2 438 43 43 LEU HG H 1.491 0.013 1 439 43 43 LEU HD1 H 0.692 0.009 2 440 43 43 LEU HD2 H 1.166 0.006 2 441 43 43 LEU C C 174.250 0.000 1 442 43 43 LEU CA C 52.623 0.080 1 443 43 43 LEU CB C 47.250 0.071 1 444 43 43 LEU CG C 26.970 0.080 1 445 43 43 LEU CD1 C 27.152 0.050 2 446 43 43 LEU CD2 C 26.198 0.058 2 447 43 43 LEU N N 124.916 0.061 1 448 44 44 CYS H H 9.726 0.005 . 449 44 44 CYS HA H 5.301 0.013 1 450 44 44 CYS HB2 H 3.485 0.007 2 451 44 44 CYS HB3 H 3.046 0.007 2 452 44 44 CYS C C 173.015 0.000 1 453 44 44 CYS CA C 58.441 0.091 1 454 44 44 CYS CB C 32.420 0.065 1 455 44 44 CYS N N 123.014 0.032 1 456 45 45 GLY H H 9.120 0.009 . 457 45 45 GLY CA C 44.888 0.087 1 458 45 45 GLY N N 106.692 0.031 1 459 53 53 GLY HA2 H 3.929 0.007 1 460 53 53 GLY HA3 H 3.929 0.007 1 461 53 53 GLY C C 170.131 0.000 1 462 53 53 GLY CA C 44.526 0.110 1 463 54 54 GLY H H 7.942 0.007 . 464 54 54 GLY HA2 H 4.309 0.009 2 465 54 54 GLY HA3 H 3.800 0.007 2 466 54 54 GLY CA C 44.876 0.073 1 467 54 54 GLY N N 106.795 0.020 1 468 55 55 ASN HA H 5.106 0.008 1 469 55 55 ASN HB2 H 2.823 0.008 2 470 55 55 ASN HB3 H 2.548 0.007 2 471 55 55 ASN C C 172.828 0.000 1 472 55 55 ASN CA C 52.790 0.148 1 473 55 55 ASN CB C 40.034 0.106 1 474 56 56 GLY H H 8.608 0.005 . 475 56 56 GLY CA C 46.751 0.072 1 476 56 56 GLY N N 109.096 0.049 1 477 57 57 HIS HA H 4.469 0.005 1 478 57 57 HIS HB2 H 3.972 0.009 2 479 57 57 HIS HB3 H 3.283 0.009 2 480 57 57 HIS C C 174.852 0.000 1 481 57 57 HIS CA C 62.702 0.159 1 482 57 57 HIS CB C 30.024 0.111 1 483 58 58 ALA H H 10.592 0.012 . 484 58 58 ALA HA H 4.116 0.008 1 485 58 58 ALA HB H 1.460 0.005 1 486 58 58 ALA CA C 55.809 0.090 1 487 58 58 ALA CB C 17.383 0.003 1 488 58 58 ALA N N 125.599 0.074 1 489 59 59 LEU HA H 3.638 0.007 1 490 59 59 LEU HB2 H 1.914 0.008 2 491 59 59 LEU HB3 H 1.626 0.009 2 492 59 59 LEU HG H 1.526 0.005 1 493 59 59 LEU HD1 H 1.044 0.006 2 494 59 59 LEU HD2 H 0.998 0.008 2 495 59 59 LEU C C 175.607 0.000 1 496 59 59 LEU CA C 57.061 0.110 1 497 59 59 LEU CB C 42.031 0.082 1 498 59 59 LEU CG C 27.445 0.036 1 499 59 59 LEU CD1 C 26.100 0.061 2 500 59 59 LEU CD2 C 24.167 0.088 2 501 60 60 GLU H H 7.712 0.013 . 502 60 60 GLU HA H 3.875 0.008 1 503 60 60 GLU HB2 H 2.266 0.008 2 504 60 60 GLU HB3 H 2.221 0.008 2 505 60 60 GLU HG2 H 2.487 0.008 2 506 60 60 GLU HG3 H 2.285 0.003 2 507 60 60 GLU C C 174.774 0.000 1 508 60 60 GLU CA C 59.554 0.118 1 509 60 60 GLU CB C 29.947 0.048 1 510 60 60 GLU CG C 36.401 0.046 1 511 60 60 GLU N N 119.788 0.028 1 512 61 61 HIS H H 7.878 0.006 . 513 61 61 HIS HA H 4.483 0.012 1 514 61 61 HIS HB2 H 3.242 0.017 2 515 61 61 HIS HB3 H 3.185 0.017 2 516 61 61 HIS C C 174.485 0.000 1 517 61 61 HIS CA C 58.769 0.094 1 518 61 61 HIS CB C 31.150 0.179 1 519 61 61 HIS N N 117.339 0.213 1 520 62 62 TYR H H 7.312 0.006 . 521 62 62 TYR HA H 3.821 0.005 1 522 62 62 TYR HB2 H 2.298 0.007 2 523 62 62 TYR HB3 H 2.144 0.007 2 524 62 62 TYR C C 175.086 0.000 1 525 62 62 TYR CA C 61.328 0.102 1 526 62 62 TYR CB C 36.346 0.095 1 527 62 62 TYR N N 119.518 0.024 1 528 63 63 ARG H H 8.094 0.005 . 529 63 63 ARG HA H 3.317 0.006 1 530 63 63 ARG HB2 H 1.857 0.011 1 531 63 63 ARG HB3 H 1.857 0.011 1 532 63 63 ARG HG2 H 1.794 0.010 2 533 63 63 ARG HG3 H 1.519 0.005 2 534 63 63 ARG HD2 H 3.132 0.007 1 535 63 63 ARG HD3 H 3.132 0.007 1 536 63 63 ARG C C 174.536 0.000 1 537 63 63 ARG CA C 59.386 0.080 1 538 63 63 ARG CB C 29.047 0.105 1 539 63 63 ARG CG C 27.734 0.102 1 540 63 63 ARG CD C 43.469 0.175 1 541 63 63 ARG N N 121.260 0.050 1 542 64 64 ASP H H 7.611 0.009 . 543 64 64 ASP HA H 4.343 0.005 1 544 64 64 ASP HB2 H 2.551 0.004 1 545 64 64 ASP HB3 H 2.551 0.004 1 546 64 64 ASP C C 174.265 0.000 1 547 64 64 ASP CA C 56.521 0.099 1 548 64 64 ASP CB C 41.405 0.083 1 549 64 64 ASP N N 116.159 0.063 1 550 65 65 MET H H 7.763 0.033 . 551 65 65 MET HA H 4.248 0.007 1 552 65 65 MET HB2 H 0.634 0.009 2 553 65 65 MET HB3 H 0.355 0.009 2 554 65 65 MET HG2 H 1.904 0.010 2 555 65 65 MET HG3 H 1.704 0.007 2 556 65 65 MET C C 175.119 0.000 1 557 65 65 MET CA C 54.492 0.128 1 558 65 65 MET CB C 32.095 0.205 1 559 65 65 MET CG C 31.624 0.084 1 560 65 65 MET N N 113.081 0.087 1 561 66 66 GLY H H 8.567 0.013 . 562 66 66 GLY HA2 H 3.770 0.014 2 563 66 66 GLY HA3 H 3.147 0.011 2 564 66 66 GLY C C 170.955 0.000 1 565 66 66 GLY CA C 45.557 0.128 1 566 66 66 GLY N N 107.498 0.036 1 567 67 67 TYR H H 6.040 0.024 . 568 67 67 TYR HA H 5.262 0.010 1 569 67 67 TYR HB2 H 3.831 0.007 2 570 67 67 TYR HB3 H 3.010 0.008 2 571 67 67 TYR CA C 51.012 0.092 1 572 67 67 TYR CB C 35.871 0.058 1 573 67 67 TYR N N 121.484 0.069 1 574 68 68 PRO HA H 4.512 0.006 1 575 68 68 PRO HB2 H 2.030 0.007 2 576 68 68 PRO HB3 H 1.683 0.008 2 577 68 68 PRO HG2 H 1.883 0.014 2 578 68 68 PRO HG3 H 1.792 0.007 2 579 68 68 PRO HD2 H 4.381 0.008 2 580 68 68 PRO HD3 H 3.812 0.004 2 581 68 68 PRO C C 172.491 0.000 1 582 68 68 PRO CA C 67.240 0.092 1 583 68 68 PRO CB C 33.567 0.072 1 584 68 68 PRO CG C 26.900 0.119 1 585 68 68 PRO CD C 50.638 0.122 1 586 69 69 LEU H H 9.168 0.012 . 587 69 69 LEU HA H 5.472 0.009 1 588 69 69 LEU HB2 H 1.919 0.007 2 589 69 69 LEU HB3 H 1.136 0.007 2 590 69 69 LEU HG H 1.534 0.010 1 591 69 69 LEU HD1 H 0.753 0.009 2 592 69 69 LEU HD2 H 0.902 0.011 2 593 69 69 LEU C C 173.589 0.000 1 594 69 69 LEU CA C 53.846 0.097 1 595 69 69 LEU CB C 46.276 0.077 1 596 69 69 LEU CG C 27.638 0.047 1 597 69 69 LEU CD1 C 24.871 0.048 2 598 69 69 LEU CD2 C 23.537 0.087 2 599 69 69 LEU N N 118.931 0.073 1 600 70 70 ALA H H 8.753 0.008 . 601 70 70 ALA HA H 5.642 0.008 1 602 70 70 ALA HB H 1.566 0.008 1 603 70 70 ALA C C 171.337 0.000 1 604 70 70 ALA CA C 50.762 0.090 1 605 70 70 ALA CB C 24.521 0.060 1 606 70 70 ALA N N 121.866 0.032 1 607 71 71 VAL H H 9.196 0.008 . 608 71 71 VAL HA H 5.275 0.007 1 609 71 71 VAL HB H 1.802 0.006 1 610 71 71 VAL HG1 H 0.952 0.007 2 611 71 71 VAL HG2 H 0.885 0.007 2 612 71 71 VAL C C 170.306 0.000 1 613 71 71 VAL CA C 58.536 0.055 1 614 71 71 VAL CB C 35.732 0.097 1 615 71 71 VAL CG1 C 23.708 0.074 2 616 71 71 VAL CG2 C 21.657 0.139 2 617 71 71 VAL N N 119.610 0.041 1 618 72 72 LYS H H 8.021 0.006 . 619 72 72 LYS HA H 3.162 0.011 1 620 72 72 LYS HB2 H 1.091 0.009 1 621 72 72 LYS HB3 H 1.091 0.009 1 622 72 72 LYS HG2 H 0.749 0.006 1 623 72 72 LYS HG3 H 0.749 0.006 1 624 72 72 LYS HD2 H 1.233 0.010 1 625 72 72 LYS HD3 H 1.233 0.010 1 626 72 72 LYS HE2 H 2.815 0.012 2 627 72 72 LYS HE3 H 2.777 0.008 2 628 72 72 LYS C C 174.046 0.000 1 629 72 72 LYS CA C 56.334 0.091 1 630 72 72 LYS CB C 30.806 0.079 1 631 72 72 LYS CG C 24.743 0.070 1 632 72 72 LYS CD C 29.036 0.082 1 633 72 72 LYS CE C 42.202 0.057 1 634 72 72 LYS N N 130.635 0.028 1 635 73 73 LEU H H 8.321 0.006 . 636 73 73 LEU HA H 3.538 0.008 1 637 73 73 LEU HB2 H 0.906 0.009 2 638 73 73 LEU HB3 H -0.144 0.006 2 639 73 73 LEU HG H 0.963 0.005 1 640 73 73 LEU HD1 H -0.178 0.008 2 641 73 73 LEU HD2 H -0.028 0.005 2 642 73 73 LEU C C 174.596 0.000 1 643 73 73 LEU CA C 56.616 0.114 1 644 73 73 LEU CB C 39.706 0.066 1 645 73 73 LEU CG C 26.197 0.079 1 646 73 73 LEU CD1 C 25.888 0.033 2 647 73 73 LEU CD2 C 21.555 0.031 2 648 73 73 LEU N N 132.914 0.035 1 649 74 74 GLY H H 8.931 0.005 . 650 74 74 GLY HA2 H 4.496 0.009 2 651 74 74 GLY HA3 H 4.054 0.004 2 652 74 74 GLY C C 171.819 0.000 1 653 74 74 GLY CA C 44.996 0.106 1 654 74 74 GLY N N 109.614 0.051 1 655 75 75 THR H H 7.340 0.005 . 656 75 75 THR HA H 4.687 0.008 1 657 75 75 THR HB H 4.473 0.005 1 658 75 75 THR HG2 H 1.071 0.005 1 659 75 75 THR C C 170.347 0.000 1 660 75 75 THR CA C 61.282 0.127 1 661 75 75 THR CB C 70.331 0.197 1 662 75 75 THR CG2 C 21.051 0.018 1 663 75 75 THR N N 106.917 0.019 1 664 76 76 ILE H H 7.118 0.007 . 665 76 76 ILE HA H 4.277 0.007 1 666 76 76 ILE HB H 1.811 0.011 1 667 76 76 ILE HG12 H 1.772 0.009 2 668 76 76 ILE HG13 H 0.755 0.006 2 669 76 76 ILE HG2 H 0.880 0.009 1 670 76 76 ILE HD1 H 0.865 0.008 1 671 76 76 ILE C C 172.567 0.000 1 672 76 76 ILE CA C 62.893 0.122 1 673 76 76 ILE CB C 38.095 0.096 1 674 76 76 ILE CG1 C 28.457 0.060 1 675 76 76 ILE CG2 C 18.843 0.040 1 676 76 76 ILE CD1 C 14.375 0.081 1 677 76 76 ILE N N 121.340 0.022 1 678 77 77 THR H H 9.198 0.004 . 679 77 77 THR HA H 5.004 0.009 1 680 77 77 THR HB H 4.700 0.006 1 681 77 77 THR HG2 H 1.202 0.005 1 682 77 77 THR CA C 59.701 0.139 1 683 77 77 THR CB C 70.281 0.233 1 684 77 77 THR CG2 C 21.024 0.046 1 685 77 77 THR N N 123.014 0.049 1 686 78 78 PRO HA H 4.287 0.005 1 687 78 78 PRO HB2 H 2.377 0.007 2 688 78 78 PRO HB3 H 1.795 0.004 2 689 78 78 PRO HG2 H 2.090 0.006 2 690 78 78 PRO HG3 H 2.003 0.006 2 691 78 78 PRO HD2 H 3.945 0.008 2 692 78 78 PRO HD3 H 3.745 0.006 2 693 78 78 PRO C C 173.535 0.000 1 694 78 78 PRO CA C 64.980 0.147 1 695 78 78 PRO CB C 31.994 0.123 1 696 78 78 PRO CG C 28.315 0.064 1 697 78 78 PRO CD C 50.635 0.109 1 698 79 79 ASP H H 7.692 0.005 . 699 79 79 ASP HA H 4.722 0.005 1 700 79 79 ASP HB2 H 2.764 0.010 2 701 79 79 ASP HB3 H 2.321 0.004 2 702 79 79 ASP C C 172.841 0.000 1 703 79 79 ASP CA C 54.004 0.135 1 704 79 79 ASP CB C 42.662 0.084 1 705 79 79 ASP N N 111.642 0.025 1 706 80 80 GLY H H 7.691 0.005 . 707 80 80 GLY HA2 H 4.438 0.008 2 708 80 80 GLY HA3 H 3.698 0.005 2 709 80 80 GLY C C 166.628 0.000 1 710 80 80 GLY CA C 45.495 0.081 1 711 80 80 GLY N N 109.095 0.042 1 712 81 81 ALA H H 7.718 0.005 . 713 81 81 ALA HA H 4.724 0.006 1 714 81 81 ALA HB H 1.224 0.004 1 715 81 81 ALA C C 172.644 0.000 1 716 81 81 ALA CA C 50.832 0.088 1 717 81 81 ALA CB C 23.960 0.067 1 718 81 81 ALA N N 117.261 0.016 1 719 82 82 ASP H H 8.499 0.005 . 720 82 82 ASP HA H 4.939 0.006 1 721 82 82 ASP HB2 H 2.453 0.007 2 722 82 82 ASP HB3 H 2.060 0.005 2 723 82 82 ASP C C 170.488 0.000 1 724 82 82 ASP CA C 55.229 0.104 1 725 82 82 ASP CB C 40.470 0.094 1 726 82 82 ASP N N 119.878 0.037 1 727 83 83 VAL H H 8.563 0.005 . 728 83 83 VAL HA H 4.965 0.008 1 729 83 83 VAL HB H 2.597 0.005 1 730 83 83 VAL HG1 H 1.066 0.007 2 731 83 83 VAL HG2 H 0.837 0.011 2 732 83 83 VAL C C 171.821 0.000 1 733 83 83 VAL CA C 60.989 0.113 1 734 83 83 VAL CB C 32.413 0.126 1 735 83 83 VAL CG1 C 22.659 0.089 2 736 83 83 VAL CG2 C 21.722 0.059 2 737 83 83 VAL N N 125.692 0.071 1 738 84 84 TYR H H 9.743 0.005 . 739 84 84 TYR HA H 4.814 0.014 1 740 84 84 TYR HB2 H 2.761 0.007 2 741 84 84 TYR HB3 H 2.096 0.009 2 742 84 84 TYR C C 169.587 0.000 1 743 84 84 TYR CA C 57.356 0.137 1 744 84 84 TYR CB C 44.434 0.051 1 745 84 84 TYR N N 128.160 0.021 1 746 85 85 SER H H 6.715 0.015 . 747 85 85 SER HA H 5.283 0.008 1 748 85 85 SER HB2 H 3.683 0.012 2 749 85 85 SER HB3 H 3.545 0.014 2 750 85 85 SER C C 172.017 0.000 1 751 85 85 SER CA C 52.437 0.138 1 752 85 85 SER CB C 64.856 0.079 1 753 85 85 SER N N 117.491 0.045 1 754 86 86 PHE H H 9.093 0.008 . 755 86 86 PHE HA H 3.757 0.006 1 756 86 86 PHE HB2 H 1.595 0.010 2 757 86 86 PHE HB3 H 1.347 0.008 2 758 86 86 PHE HD1 H 6.897 0.026 1 759 86 86 PHE HD2 H 6.897 0.026 1 760 86 86 PHE C C 174.081 0.000 1 761 86 86 PHE CA C 59.732 0.136 1 762 86 86 PHE CB C 37.079 0.069 1 763 86 86 PHE N N 126.999 0.032 1 764 87 87 GLN H H 6.708 0.009 . 765 87 87 GLN HA H 4.156 0.005 1 766 87 87 GLN HB2 H 1.865 0.006 2 767 87 87 GLN HB3 H 1.761 0.006 2 768 87 87 GLN HG2 H 2.321 0.011 1 769 87 87 GLN HG3 H 2.321 0.011 1 770 87 87 GLN C C 174.488 0.000 1 771 87 87 GLN CA C 57.872 0.173 1 772 87 87 GLN CB C 29.950 0.061 1 773 87 87 GLN CG C 33.645 0.048 1 774 87 87 GLN N N 114.863 0.027 1 775 88 88 GLU H H 7.751 0.006 . 776 88 88 GLU HA H 4.105 0.006 1 777 88 88 GLU HB2 H 2.384 0.006 2 778 88 88 GLU HB3 H 1.578 0.009 2 779 88 88 GLU HG2 H 2.492 0.005 2 780 88 88 GLU HG3 H 2.260 0.005 2 781 88 88 GLU C C 171.665 0.000 1 782 88 88 GLU CA C 56.832 0.106 1 783 88 88 GLU CB C 29.486 0.158 1 784 88 88 GLU CG C 38.315 0.059 1 785 88 88 GLU N N 116.246 0.055 1 786 89 89 GLU H H 7.772 0.006 . 787 89 89 GLU HA H 3.719 0.008 1 788 89 89 GLU HB2 H 2.202 0.006 1 789 89 89 GLU HB3 H 2.202 0.006 1 790 89 89 GLU HG2 H 2.195 0.003 2 791 89 89 GLU HG3 H 2.088 0.004 2 792 89 89 GLU C C 171.719 0.000 1 793 89 89 GLU CA C 56.806 0.093 1 794 89 89 GLU CB C 26.530 0.105 1 795 89 89 GLU CG C 37.436 0.122 1 796 89 89 GLU N N 116.876 0.082 1 797 90 90 GLU H H 6.890 0.036 . 798 90 90 GLU HA H 5.022 0.007 1 799 90 90 GLU HB2 H 2.217 0.009 2 800 90 90 GLU HB3 H 1.789 0.005 2 801 90 90 GLU HG2 H 2.137 0.010 2 802 90 90 GLU HG3 H 2.082 0.007 2 803 90 90 GLU CA C 53.865 0.050 1 804 90 90 GLU CB C 31.295 0.058 1 805 90 90 GLU CG C 34.216 0.097 1 806 90 90 GLU N N 113.161 0.049 1 807 91 91 PRO HA H 5.313 0.012 1 808 91 91 PRO HB2 H 2.688 0.011 2 809 91 91 PRO HB3 H 2.131 0.006 2 810 91 91 PRO HG2 H 2.304 0.011 1 811 91 91 PRO HG3 H 2.304 0.011 1 812 91 91 PRO HD2 H 4.134 0.008 2 813 91 91 PRO HD3 H 3.957 0.019 2 814 91 91 PRO C C 173.743 0.000 1 815 91 91 PRO CA C 62.637 0.068 1 816 91 91 PRO CB C 32.336 0.061 1 817 91 91 PRO CG C 28.180 0.063 1 818 91 91 PRO CD C 51.408 0.129 1 819 92 92 VAL H H 8.259 0.004 . 820 92 92 VAL HA H 5.059 0.006 1 821 92 92 VAL HB H 2.131 0.008 1 822 92 92 VAL HG1 H 0.892 0.007 2 823 92 92 VAL HG2 H 0.575 0.007 2 824 92 92 VAL C C 171.287 0.000 1 825 92 92 VAL CA C 58.912 0.082 1 826 92 92 VAL CB C 37.232 0.067 1 827 92 92 VAL CG1 C 21.455 0.061 2 828 92 92 VAL CG2 C 18.517 0.050 2 829 92 92 VAL N N 113.717 0.060 1 830 93 93 LEU H H 8.281 0.008 . 831 93 93 LEU HA H 4.699 0.005 1 832 93 93 LEU HB2 H 1.438 0.003 1 833 93 93 LEU HB3 H 1.438 0.003 1 834 93 93 LEU HG H 1.433 0.008 1 835 93 93 LEU HD1 H 0.873 0.010 2 836 93 93 LEU HD2 H 0.901 0.007 2 837 93 93 LEU C C 173.531 0.000 1 838 93 93 LEU CA C 53.355 0.102 1 839 93 93 LEU CB C 43.778 0.072 1 840 93 93 LEU CG C 27.278 0.056 1 841 93 93 LEU CD1 C 24.756 0.084 2 842 93 93 LEU CD2 C 23.397 0.104 2 843 93 93 LEU N N 118.493 0.035 1 844 94 94 ASP H H 9.490 0.006 . 845 94 94 ASP HA H 5.182 0.010 1 846 94 94 ASP HB2 H 3.158 0.009 2 847 94 94 ASP HB3 H 2.347 0.004 2 848 94 94 ASP CA C 48.868 0.097 1 849 94 94 ASP CB C 40.768 0.048 1 850 94 94 ASP N N 120.082 0.028 1 851 95 95 PRO HA H 4.321 0.007 1 852 95 95 PRO HB2 H 2.313 0.005 2 853 95 95 PRO HB3 H 1.300 0.010 2 854 95 95 PRO HG2 H 1.910 0.007 2 855 95 95 PRO HG3 H 1.875 0.008 2 856 95 95 PRO HD2 H 3.925 0.007 2 857 95 95 PRO HD3 H 3.725 0.007 2 858 95 95 PRO C C 173.053 0.000 1 859 95 95 PRO CA C 63.931 0.077 1 860 95 95 PRO CB C 32.217 0.044 1 861 95 95 PRO CG C 27.234 0.079 1 862 95 95 PRO CD C 51.348 0.187 1 863 96 96 HIS H H 7.559 0.016 . 864 96 96 HIS HA H 4.907 0.012 1 865 96 96 HIS HB2 H 2.808 0.006 2 866 96 96 HIS HB3 H 2.259 0.005 2 867 96 96 HIS C C 171.711 0.000 1 868 96 96 HIS CA C 53.446 0.145 1 869 96 96 HIS CB C 29.405 0.113 1 870 96 96 HIS N N 115.509 0.094 1 871 97 97 LEU H H 7.210 0.010 . 872 97 97 LEU HA H 4.073 0.011 1 873 97 97 LEU HB2 H 2.063 0.011 2 874 97 97 LEU HB3 H 1.790 0.005 2 875 97 97 LEU HG H 1.746 0.011 1 876 97 97 LEU HD1 H 0.962 0.008 2 877 97 97 LEU HD2 H 1.043 0.005 2 878 97 97 LEU C C 174.530 0.000 1 879 97 97 LEU CA C 58.904 0.088 1 880 97 97 LEU CB C 41.594 0.130 1 881 97 97 LEU CG C 26.546 0.053 1 882 97 97 LEU CD1 C 26.614 0.104 2 883 97 97 LEU CD2 C 23.318 0.064 2 884 97 97 LEU N N 121.634 0.040 1 885 98 98 ALA H H 8.770 0.007 . 886 98 98 ALA HA H 4.106 0.004 1 887 98 98 ALA HB H 1.472 0.006 1 888 98 98 ALA C C 178.292 0.000 1 889 98 98 ALA CA C 56.303 0.115 1 890 98 98 ALA CB C 17.310 0.055 1 891 98 98 ALA N N 118.386 0.031 1 892 99 99 LYS H H 7.784 0.007 . 893 99 99 LYS HA H 4.205 0.008 1 894 99 99 LYS HB2 H 1.925 0.007 2 895 99 99 LYS HB3 H 1.838 0.006 2 896 99 99 LYS HG2 H 1.542 0.007 2 897 99 99 LYS HG3 H 1.412 0.009 2 898 99 99 LYS HD2 H 1.673 0.008 2 899 99 99 LYS HD3 H 1.634 0.003 2 900 99 99 LYS HE2 H 2.978 0.007 1 901 99 99 LYS HE3 H 2.978 0.007 1 902 99 99 LYS C C 176.617 0.000 1 903 99 99 LYS CA C 59.257 0.102 1 904 99 99 LYS CB C 32.223 0.033 1 905 99 99 LYS CG C 24.799 0.047 1 906 99 99 LYS CD C 29.526 0.041 1 907 99 99 LYS CE C 42.110 0.157 1 908 99 99 LYS N N 121.067 0.034 1 909 100 100 HIS H H 8.639 0.007 . 910 100 100 HIS HA H 5.252 0.010 1 911 100 100 HIS HB2 H 3.333 0.011 2 912 100 100 HIS HB3 H 3.116 0.005 2 913 100 100 HIS C C 175.991 0.000 1 914 100 100 HIS CA C 56.478 0.149 1 915 100 100 HIS CB C 30.611 0.153 1 916 100 100 HIS N N 120.346 0.028 1 917 101 101 LEU H H 9.124 0.008 . 918 101 101 LEU HA H 4.407 0.007 1 919 101 101 LEU HB2 H 2.044 0.007 2 920 101 101 LEU HB3 H 1.486 0.006 2 921 101 101 LEU HG H 1.999 0.004 1 922 101 101 LEU HD1 H 0.928 0.006 2 923 101 101 LEU HD2 H 0.843 0.013 2 924 101 101 LEU C C 177.009 0.000 1 925 101 101 LEU CA C 57.340 0.101 1 926 101 101 LEU CB C 40.702 0.082 1 927 101 101 LEU CG C 26.525 0.125 1 928 101 101 LEU CD1 C 27.491 0.114 2 929 101 101 LEU CD2 C 23.098 0.211 2 930 101 101 LEU N N 118.038 0.049 1 931 102 102 ALA H H 8.401 0.010 . 932 102 102 ALA HA H 4.316 0.008 1 933 102 102 ALA HB H 1.639 0.011 1 934 102 102 ALA C C 178.406 0.000 1 935 102 102 ALA CA C 54.992 0.107 1 936 102 102 ALA CB C 17.630 0.128 1 937 102 102 ALA N N 124.955 0.033 1 938 103 103 HIS H H 7.693 0.007 . 939 103 103 HIS HA H 4.090 0.006 1 940 103 103 HIS HB2 H 3.233 0.006 2 941 103 103 HIS HB3 H 2.761 0.007 2 942 103 103 HIS C C 172.359 0.000 1 943 103 103 HIS CA C 59.093 0.115 1 944 103 103 HIS CB C 29.592 0.132 1 945 103 103 HIS N N 118.526 0.156 1 946 104 104 PHE H H 7.340 0.017 . 947 104 104 PHE HA H 5.069 0.007 1 948 104 104 PHE HB2 H 3.841 0.008 2 949 104 104 PHE HB3 H 2.630 0.007 2 950 104 104 PHE C C 171.790 0.000 1 951 104 104 PHE CA C 57.424 0.123 1 952 104 104 PHE CB C 39.967 0.078 1 953 104 104 PHE N N 113.039 0.045 1 954 105 105 GLY H H 8.023 0.006 . 955 105 105 GLY HA2 H 4.252 0.009 2 956 105 105 GLY HA3 H 3.858 0.008 2 957 105 105 GLY C C 171.157 0.000 1 958 105 105 GLY CA C 45.788 0.056 1 959 105 105 GLY N N 105.967 0.028 1 960 106 106 ILE H H 7.575 0.008 . 961 106 106 ILE HA H 4.155 0.006 1 962 106 106 ILE HB H 1.717 0.006 1 963 106 106 ILE HG12 H 1.496 0.004 2 964 106 106 ILE HG13 H 1.025 0.011 2 965 106 106 ILE HG2 H 0.807 0.009 1 966 106 106 ILE HD1 H 0.723 0.007 1 967 106 106 ILE C C 171.237 0.000 1 968 106 106 ILE CA C 60.626 0.125 1 969 106 106 ILE CB C 38.832 0.087 1 970 106 106 ILE CG1 C 26.972 0.083 1 971 106 106 ILE CG2 C 16.913 0.029 1 972 106 106 ILE CD1 C 13.897 0.033 1 973 106 106 ILE N N 121.208 0.042 1 974 107 107 ASP H H 8.859 0.005 . 975 107 107 ASP HA H 4.714 0.005 1 976 107 107 ASP HB2 H 2.962 0.008 2 977 107 107 ASP HB3 H 2.594 0.008 2 978 107 107 ASP C C 173.285 0.000 1 979 107 107 ASP CA C 51.770 0.050 1 980 107 107 ASP CB C 40.935 0.121 1 981 107 107 ASP N N 128.582 0.035 1 982 108 108 MET H H 8.310 0.006 . 983 108 108 MET HA H 3.792 0.008 1 984 108 108 MET HB2 H 2.046 0.011 2 985 108 108 MET HB3 H 1.931 0.008 2 986 108 108 MET HG2 H 2.418 0.011 1 987 108 108 MET HG3 H 2.418 0.011 1 988 108 108 MET C C 172.414 0.000 1 989 108 108 MET CA C 58.832 0.099 1 990 108 108 MET CB C 34.011 0.102 1 991 108 108 MET CG C 31.665 0.076 1 992 108 108 MET N N 123.217 0.017 1 993 109 109 LEU H H 7.821 0.008 . 994 109 109 LEU HA H 4.042 0.005 1 995 109 109 LEU HB2 H 1.620 0.005 2 996 109 109 LEU HB3 H 1.261 0.005 2 997 109 109 LEU HG H 1.596 0.008 1 998 109 109 LEU HD1 H 0.947 0.012 2 999 109 109 LEU HD2 H 0.890 0.005 2 1000 109 109 LEU C C 174.508 0.000 1 1001 109 109 LEU CA C 55.962 0.110 1 1002 109 109 LEU CB C 41.376 0.093 1 1003 109 109 LEU CG C 27.427 0.072 1 1004 109 109 LEU CD1 C 24.676 0.111 2 1005 109 109 LEU CD2 C 23.043 0.076 2 1006 109 109 LEU N N 114.681 0.079 1 1007 110 110 HIS H H 7.469 0.006 . 1008 110 110 HIS HA H 4.855 0.003 1 1009 110 110 HIS HB2 H 3.434 0.017 2 1010 110 110 HIS HB3 H 2.870 0.007 2 1011 110 110 HIS C C 171.324 0.000 1 1012 110 110 HIS CA C 55.032 0.137 1 1013 110 110 HIS CB C 29.217 0.133 1 1014 110 110 HIS N N 115.868 0.124 1 1015 111 111 MET H H 7.937 0.010 . 1016 111 111 MET HA H 4.586 0.006 1 1017 111 111 MET HB2 H 2.039 0.009 2 1018 111 111 MET HB3 H 1.941 0.013 2 1019 111 111 MET HG2 H 2.578 0.011 2 1020 111 111 MET HG3 H 2.480 0.011 2 1021 111 111 MET C C 173.039 0.000 1 1022 111 111 MET CA C 55.510 0.153 1 1023 111 111 MET CB C 32.543 0.159 1 1024 111 111 MET CG C 32.414 0.038 1 1025 111 111 MET N N 121.272 0.042 1 1026 112 112 HIS H H 8.570 0.015 . 1027 112 112 HIS HA H 4.793 0.004 1 1028 112 112 HIS HB2 H 3.336 0.007 2 1029 112 112 HIS HB3 H 3.222 0.008 2 1030 112 112 HIS C C 172.289 0.000 1 1031 112 112 HIS CA C 55.769 0.052 1 1032 112 112 HIS CB C 29.856 0.066 1 1033 112 112 HIS N N 119.094 0.069 1 1034 113 113 GLY H H 8.458 0.010 . 1035 113 113 GLY HA2 H 4.051 0.006 1 1036 113 113 GLY HA3 H 4.051 0.006 1 1037 113 113 GLY C C 170.581 0.000 1 1038 113 113 GLY CA C 45.376 0.057 1 1039 113 113 GLY N N 110.433 0.023 1 1040 114 114 THR H H 7.809 0.007 . 1041 114 114 THR HA H 4.235 0.002 1 1042 114 114 THR HB H 4.305 0.006 1 1043 114 114 THR HG2 H 1.212 0.007 1 1044 114 114 THR CA C 63.270 0.012 1 1045 114 114 THR CB C 71.012 0.267 1 1046 114 114 THR CG2 C 21.900 0.048 1 1047 114 114 THR N N 118.762 0.022 1 stop_ save_