data_15941 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a zinc-binding methionine sulfoxide reductase ; _BMRB_accession_number 15941 _BMRB_flat_file_name bmr15941.str _Entry_type original _Submission_date 2008-09-05 _Accession_date 2008-09-05 _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 Carella Michela . . 2 Ohlenschlager Oliver . . 3 Gorlach Matthias . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 770 "13C chemical shifts" 556 "15N chemical shifts" 134 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-19 update BMRB 'update entry citation, and atom nomenclature in cs table' 2010-01-20 update author 'update chemical shift table' 2009-10-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure-function relationship in an archaebacterial methionine sulphoxide reductase B.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21219456 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Carella Michela . . 2 Becher Juliane . . 3 Ohlenschlager Oliver . . 4 Ramachandran Ramadurai . . 5 Guhrs Karl-Heinz . . 6 Wellenreuther Gerd . . 7 Meyer-Klaucke Wolfram . . 8 Heinemann Stefan H. . 9 Gorlach Matthias . . stop_ _Journal_abbreviation 'Mol. Microbiol.' _Journal_name_full 'Molecular microbiology' _Journal_volume 79 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 342 _Page_last 358 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Methionine Sulfoxide Reductase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $msrb 'subunit 2' $ZN stop_ _System_molecular_weight 17364 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_msrb _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common msrb _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function Methionine-(R)-Sulfoxide-Reductase stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 154 _Mol_residue_sequence ; GSHMKDRIPIFSVAKNRVEM VERIELSDDEWREILDPEAF RVARKAGTEPPFTGKYHDLH DDGIYRCICCGTDLFDSETK FDSGTGWPSFYDVVSEHNIK LREDRSLGMVRCEVLCARCD AHLGHVFDDGPRPTGKRYCM NSAALKFIPRDQIG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 LYS 6 ASP 7 ARG 8 ILE 9 PRO 10 ILE 11 PHE 12 SER 13 VAL 14 ALA 15 LYS 16 ASN 17 ARG 18 VAL 19 GLU 20 MET 21 VAL 22 GLU 23 ARG 24 ILE 25 GLU 26 LEU 27 SER 28 ASP 29 ASP 30 GLU 31 TRP 32 ARG 33 GLU 34 ILE 35 LEU 36 ASP 37 PRO 38 GLU 39 ALA 40 PHE 41 ARG 42 VAL 43 ALA 44 ARG 45 LYS 46 ALA 47 GLY 48 THR 49 GLU 50 PRO 51 PRO 52 PHE 53 THR 54 GLY 55 LYS 56 TYR 57 HIS 58 ASP 59 LEU 60 HIS 61 ASP 62 ASP 63 GLY 64 ILE 65 TYR 66 ARG 67 CYS 68 ILE 69 CYS 70 CYS 71 GLY 72 THR 73 ASP 74 LEU 75 PHE 76 ASP 77 SER 78 GLU 79 THR 80 LYS 81 PHE 82 ASP 83 SER 84 GLY 85 THR 86 GLY 87 TRP 88 PRO 89 SER 90 PHE 91 TYR 92 ASP 93 VAL 94 VAL 95 SER 96 GLU 97 HIS 98 ASN 99 ILE 100 LYS 101 LEU 102 ARG 103 GLU 104 ASP 105 ARG 106 SER 107 LEU 108 GLY 109 MET 110 VAL 111 ARG 112 CYS 113 GLU 114 VAL 115 LEU 116 CYS 117 ALA 118 ARG 119 CYS 120 ASP 121 ALA 122 HIS 123 LEU 124 GLY 125 HIS 126 VAL 127 PHE 128 ASP 129 ASP 130 GLY 131 PRO 132 ARG 133 PRO 134 THR 135 GLY 136 LYS 137 ARG 138 TYR 139 CYS 140 MET 141 ASN 142 SER 143 ALA 144 ALA 145 LEU 146 LYS 147 PHE 148 ILE 149 PRO 150 ARG 151 ASP 152 GLN 153 ILE 154 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2K8D "Solution Structure Of A Zinc-binding Methionine Sulfoxide Reductase" 98.05 151 100.00 100.00 8.67e-107 DBJ BAM69888 "methionine sulfoxide reductase B [Methanothermobacter sp. CaT2]" 98.05 151 100.00 100.00 8.67e-107 GB AAB85216 "transcriptional regulator [Methanothermobacter thermautotrophicus str. Delta H]" 98.05 151 100.00 100.00 8.67e-107 REF WP_010876350 "MULTISPECIES: peptide-methionine (R)-S-oxide reductase [Methanothermobacter]" 98.05 151 100.00 100.00 8.67e-107 SP O26807 "RecName: Full=Peptide methionine sulfoxide reductase MsrB; AltName: Full=Peptide-methionine (R)-S-oxide reductase" 98.05 151 100.00 100.00 8.67e-107 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 21:22:05 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN N 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic _Details $msrb 'Methanothermobacter thermautotrophicus' 145262 Archaea . Methanothermobacter thermautotrophicus 'Delta H' MTH711 ; Organism alternative designation: Methanothermobacter thermolithotrophicus; Source: Archaea Centre Univ. Regensburg, Germany ; 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 $msrb 'recombinant technology' . Escherichia coli BL21(DE3)pLysS 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 _Isotopic_labeling $assembly 1.2 mM [U-15N] Na-phosphate 20 mM 'natural abundance' NaCl 20 mM 'natural abundance' beta-mercaptoethanol 5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 1.2 mM '[U-13C; U-15N]' Na-phosphate 20 mM 'natural abundance' NaCl 20 mM 'natural abundance' beta-mercaptoethanol 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version '6.1 rev. C' loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.9 loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version 2.6 loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement 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 750 _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_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _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_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 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' 40 . mM pH 7.2 . pH pressure 1 . atm temperature 318 . 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 dioxane C 13 carbon ppm 67.83 internal direct . . . 1.0 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0 '[15N] ammonium chloride' N 15 nitrogen ppm 24.93 internal direct . . . 1.0 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_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HCCH-TOCSY' '3D HNCO' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'subunit 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 5 5 LYS CD C 31.476 0.3 1 2 5 5 LYS CE C 40.738 0.3 1 3 5 5 LYS CG C 22.938 0.3 1 4 5 5 LYS HA H 4.330 0.02 1 5 5 5 LYS HB2 H 2.058 0.02 2 6 5 5 LYS HB3 H 1.968 0.02 2 7 5 5 LYS HD2 H 2.121 0.02 2 8 5 5 LYS HD3 H 1.950 0.02 2 9 5 5 LYS HE2 H 3.123 0.02 1 10 5 5 LYS HE3 H 3.123 0.02 1 11 5 5 LYS HG2 H 2.056 0.02 2 12 5 5 LYS HG3 H 1.941 0.02 2 13 6 6 ASP C C 174.402 0.3 1 14 6 6 ASP CA C 52.879 0.3 1 15 6 6 ASP CB C 39.485 0.3 1 16 6 6 ASP H H 8.262 0.02 1 17 6 6 ASP HA H 4.570 0.02 1 18 6 6 ASP HB2 H 2.699 0.02 2 19 6 6 ASP HB3 H 2.616 0.02 2 20 6 6 ASP N N 122.526 0.3 1 21 7 7 ARG C C 174.022 0.3 1 22 7 7 ARG CA C 53.308 0.3 1 23 7 7 ARG CB C 31.383 0.3 1 24 7 7 ARG CD C 41.810 0.3 1 25 7 7 ARG CG C 26.431 0.3 1 26 7 7 ARG H H 7.949 0.02 1 27 7 7 ARG HA H 4.785 0.02 1 28 7 7 ARG HB2 H 1.601 0.02 2 29 7 7 ARG HB3 H 1.379 0.02 2 30 7 7 ARG HD2 H 2.966 0.02 2 31 7 7 ARG HD3 H 2.966 0.02 2 32 7 7 ARG HG2 H 1.262 0.02 2 33 7 7 ARG HG3 H 1.262 0.02 2 34 7 7 ARG N N 121.385 0.3 1 35 8 8 ILE CA C 55.990 0.3 1 36 8 8 ILE CB C 38.200 0.3 1 37 8 8 ILE CG1 C 23.137 0.3 1 38 8 8 ILE CG2 C 16.551 0.3 1 39 8 8 ILE H H 9.162 0.02 1 40 8 8 ILE HA H 4.838 0.02 1 41 8 8 ILE HB H 1.824 0.02 1 42 8 8 ILE HD1 H 0.957 0.02 1 43 8 8 ILE HG12 H 1.440 0.02 2 44 8 8 ILE HG13 H 1.341 0.02 2 45 8 8 ILE HG2 H 0.901 0.02 1 46 8 8 ILE N N 117.659 0.3 1 47 9 9 PRO C C 175.250 0.3 1 48 9 9 PRO CA C 59.981 0.3 1 49 9 9 PRO CB C 29.895 0.3 1 50 9 9 PRO CD C 48.432 0.3 1 51 9 9 PRO CG C 25.705 0.3 1 52 9 9 PRO HA H 4.817 0.02 1 53 9 9 PRO HB2 H 1.646 0.02 2 54 9 9 PRO HB3 H 1.068 0.02 2 55 9 9 PRO HD2 H 3.663 0.02 2 56 9 9 PRO HD3 H 3.587 0.02 2 57 9 9 PRO HG2 H 2.175 0.02 2 58 9 9 PRO HG3 H 1.837 0.02 2 59 10 10 ILE C C 175.090 0.3 1 60 10 10 ILE CA C 55.139 0.3 1 61 10 10 ILE CB C 38.440 0.3 1 62 10 10 ILE CD1 C 13.443 0.3 1 63 10 10 ILE CG1 C 25.735 0.3 1 64 10 10 ILE CG2 C 17.241 0.3 1 65 10 10 ILE H H 8.853 0.02 1 66 10 10 ILE HA H 4.465 0.02 1 67 10 10 ILE HB H 1.814 0.02 1 68 10 10 ILE HD1 H 0.748 0.02 1 69 10 10 ILE HG12 H 0.926 0.02 1 70 10 10 ILE HG13 H 0.926 0.02 1 71 10 10 ILE HG2 H 0.818 0.02 1 72 10 10 ILE N N 124.692 0.3 1 73 11 11 PHE C C 173.493 0.3 1 74 11 11 PHE CA C 57.119 0.3 1 75 11 11 PHE CB C 39.299 0.3 1 76 11 11 PHE CD1 C 129.580 0.3 3 77 11 11 PHE CD2 C 129.580 0.3 3 78 11 11 PHE H H 10.358 0.02 1 79 11 11 PHE HA H 4.595 0.02 1 80 11 11 PHE HB2 H 3.071 0.02 2 81 11 11 PHE HB3 H 2.906 0.02 2 82 11 11 PHE HD1 H 6.790 0.02 3 83 11 11 PHE HD2 H 6.790 0.02 3 84 11 11 PHE N N 132.554 0.3 1 85 12 12 SER C C 172.953 0.3 1 86 12 12 SER CA C 52.942 0.3 1 87 12 12 SER CB C 62.082 0.3 1 88 12 12 SER H H 7.721 0.02 1 89 12 12 SER HA H 4.714 0.02 1 90 12 12 SER HB2 H 3.899 0.02 2 91 12 12 SER HB3 H 3.472 0.02 2 92 12 12 SER N N 125.459 0.3 1 93 13 13 VAL C C 177.609 0.3 1 94 13 13 VAL CA C 63.827 0.3 1 95 13 13 VAL CB C 29.889 0.3 1 96 13 13 VAL CG1 C 21.359 0.3 2 97 13 13 VAL CG2 C 19.104 0.3 2 98 13 13 VAL H H 9.394 0.02 1 99 13 13 VAL HA H 3.528 0.02 1 100 13 13 VAL HB H 1.819 0.02 1 101 13 13 VAL HG1 H 1.121 0.02 1 102 13 13 VAL HG2 H 0.918 0.02 1 103 13 13 VAL N N 131.171 0.3 1 104 14 14 ALA C C 178.161 0.3 1 105 14 14 ALA CA C 53.298 0.3 1 106 14 14 ALA CB C 16.732 0.3 1 107 14 14 ALA H H 8.908 0.02 1 108 14 14 ALA HA H 3.776 0.02 1 109 14 14 ALA HB H 1.166 0.02 1 110 14 14 ALA N N 123.122 0.3 1 111 15 15 LYS C C 174.181 0.3 1 112 15 15 LYS CA C 53.773 0.3 1 113 15 15 LYS CB C 31.669 0.3 1 114 15 15 LYS CD C 27.015 0.3 1 115 15 15 LYS CG C 22.850 0.3 1 116 15 15 LYS H H 7.268 0.02 1 117 15 15 LYS HA H 4.143 0.02 1 118 15 15 LYS HB2 H 1.717 0.02 2 119 15 15 LYS HB3 H 1.251 0.02 2 120 15 15 LYS HD2 H 1.501 0.02 2 121 15 15 LYS HD3 H 1.405 0.02 2 122 15 15 LYS HE2 H 2.874 0.02 2 123 15 15 LYS HE3 H 2.874 0.02 2 124 15 15 LYS HG2 H 1.407 0.02 2 125 15 15 LYS HG3 H 1.482 0.02 2 126 15 15 LYS N N 113.716 0.3 1 127 16 16 ASN C C 172.732 0.3 1 128 16 16 ASN CA C 51.758 0.3 1 129 16 16 ASN CB C 36.199 0.3 1 130 16 16 ASN H H 8.011 0.02 1 131 16 16 ASN HA H 4.237 0.02 1 132 16 16 ASN HB2 H 3.300 0.02 2 133 16 16 ASN HB3 H 2.417 0.02 2 134 16 16 ASN HD21 H 6.750 0.02 2 135 16 16 ASN HD22 H 7.460 0.02 2 136 16 16 ASN N N 122.825 0.3 1 137 16 16 ASN ND2 N 111.890 0.3 1 138 17 17 ARG C C 172.670 0.3 1 139 17 17 ARG CA C 52.911 0.3 1 140 17 17 ARG CB C 31.384 0.3 1 141 17 17 ARG CD C 41.827 0.3 1 142 17 17 ARG CG C 23.765 0.3 1 143 17 17 ARG H H 6.955 0.02 1 144 17 17 ARG HA H 4.705 0.02 1 145 17 17 ARG HB2 H 1.849 0.02 2 146 17 17 ARG HB3 H 1.657 0.02 2 147 17 17 ARG HD2 H 3.109 0.02 2 148 17 17 ARG HD3 H 3.109 0.02 2 149 17 17 ARG HG2 H 1.335 0.02 2 150 17 17 ARG HG3 H 1.223 0.02 2 151 17 17 ARG N N 112.994 0.3 1 152 18 18 VAL C C 173.997 0.3 1 153 18 18 VAL CA C 60.733 0.3 1 154 18 18 VAL CB C 30.641 0.3 1 155 18 18 VAL CG1 C 21.425 0.3 2 156 18 18 VAL CG2 C 20.483 0.3 2 157 18 18 VAL H H 8.443 0.02 1 158 18 18 VAL HA H 4.277 0.02 1 159 18 18 VAL HB H 1.882 0.02 1 160 18 18 VAL HG1 H 1.069 0.02 1 161 18 18 VAL HG2 H 0.573 0.02 1 162 18 18 VAL N N 123.008 0.3 1 163 19 19 GLU C C 172.805 0.3 1 164 19 19 GLU CA C 52.351 0.3 1 165 19 19 GLU CB C 31.784 0.3 1 166 19 19 GLU CG C 34.836 0.3 1 167 19 19 GLU H H 8.650 0.02 1 168 19 19 GLU HA H 4.555 0.02 1 169 19 19 GLU HB2 H 1.849 0.02 2 170 19 19 GLU HB3 H 1.798 0.02 2 171 19 19 GLU HG2 H 2.057 0.02 2 172 19 19 GLU HG3 H 1.983 0.02 2 173 19 19 GLU N N 128.438 0.3 1 174 20 20 MET C C 175.176 0.3 1 175 20 20 MET CA C 51.270 0.3 1 176 20 20 MET CB C 28.685 0.3 1 177 20 20 MET CE C 11.990 0.3 1 178 20 20 MET CG C 29.971 0.3 1 179 20 20 MET H H 8.260 0.02 1 180 20 20 MET HA H 5.044 0.02 1 181 20 20 MET HB2 H 1.492 0.02 2 182 20 20 MET HB3 H 1.451 0.02 2 183 20 20 MET HE H 1.458 0.02 1 184 20 20 MET HG2 H 2.579 0.02 2 185 20 20 MET HG3 H 2.425 0.02 2 186 20 20 MET N N 121.214 0.3 1 187 21 21 VAL C C 173.174 0.3 1 188 21 21 VAL CA C 57.127 0.3 1 189 21 21 VAL CB C 33.992 0.3 1 190 21 21 VAL CG1 C 19.617 0.3 2 191 21 21 VAL CG2 C 17.622 0.3 2 192 21 21 VAL H H 9.095 0.02 1 193 21 21 VAL HA H 4.717 0.02 1 194 21 21 VAL HB H 2.148 0.02 1 195 21 21 VAL HG1 H 0.799 0.02 1 196 21 21 VAL HG2 H 0.680 0.02 1 197 21 21 VAL N N 120.983 0.3 1 198 22 22 GLU C C 176.540 0.3 1 199 22 22 GLU CA C 54.738 0.3 1 200 22 22 GLU CB C 28.979 0.3 1 201 22 22 GLU CG C 35.411 0.3 1 202 22 22 GLU H H 8.615 0.02 1 203 22 22 GLU HA H 4.493 0.02 1 204 22 22 GLU HB2 H 2.037 0.02 2 205 22 22 GLU HB3 H 1.880 0.02 2 206 22 22 GLU HG2 H 2.301 0.02 2 207 22 22 GLU HG3 H 2.239 0.02 2 208 22 22 GLU N N 121.447 0.3 1 209 23 23 ARG C C 174.132 0.3 1 210 23 23 ARG CA C 55.595 0.3 1 211 23 23 ARG CB C 29.391 0.3 1 212 23 23 ARG CD C 41.003 0.3 1 213 23 23 ARG CG C 26.242 0.3 1 214 23 23 ARG H H 8.690 0.02 1 215 23 23 ARG HA H 4.148 0.02 1 216 23 23 ARG HB2 H 1.925 0.02 2 217 23 23 ARG HB3 H 1.830 0.02 2 218 23 23 ARG HD2 H 3.352 0.02 2 219 23 23 ARG HD3 H 3.279 0.02 2 220 23 23 ARG HG2 H 1.826 0.02 2 221 23 23 ARG HG3 H 1.702 0.02 2 222 23 23 ARG N N 124.440 0.3 1 223 24 24 ILE C C 173.113 0.3 1 224 24 24 ILE CA C 58.320 0.3 1 225 24 24 ILE CB C 36.639 0.3 1 226 24 24 ILE CD1 C 15.576 0.3 1 227 24 24 ILE CG1 C 25.274 0.3 1 228 24 24 ILE CG2 C 17.588 0.3 1 229 24 24 ILE H H 7.924 0.02 1 230 24 24 ILE HA H 4.206 0.02 1 231 24 24 ILE HB H 1.779 0.02 1 232 24 24 ILE HD1 H 1.002 0.02 1 233 24 24 ILE HG12 H 1.449 0.02 2 234 24 24 ILE HG13 H 1.232 0.02 2 235 24 24 ILE HG2 H 0.800 0.02 1 236 24 24 ILE N N 124.115 0.3 1 237 25 25 GLU C C 172.891 0.3 1 238 25 25 GLU CA C 53.136 0.3 1 239 25 25 GLU CB C 29.454 0.3 1 240 25 25 GLU CG C 34.548 0.3 1 241 25 25 GLU H H 8.252 0.02 1 242 25 25 GLU HA H 4.810 0.02 1 243 25 25 GLU HB2 H 1.943 0.02 2 244 25 25 GLU HB3 H 1.813 0.02 2 245 25 25 GLU HG2 H 2.090 0.02 2 246 25 25 GLU HG3 H 2.090 0.02 2 247 25 25 GLU N N 129.846 0.3 1 248 26 26 LEU C C 175.397 0.3 1 249 26 26 LEU CA C 51.290 0.3 1 250 26 26 LEU CB C 41.431 0.3 1 251 26 26 LEU CD1 C 20.998 0.3 2 252 26 26 LEU CD2 C 21.959 0.3 2 253 26 26 LEU CG C 25.107 0.3 1 254 26 26 LEU H H 8.276 0.02 1 255 26 26 LEU HA H 4.541 0.02 1 256 26 26 LEU HB2 H 0.098 0.02 2 257 26 26 LEU HB3 H 0.832 0.02 2 258 26 26 LEU HD1 H 0.358 0.02 1 259 26 26 LEU HD2 H -0.470 0.02 1 260 26 26 LEU HG H 0.861 0.02 1 261 26 26 LEU N N 126.258 0.3 1 262 27 27 SER C C 173.972 0.3 1 263 27 27 SER CA C 55.816 0.3 1 264 27 27 SER CB C 63.547 0.3 1 265 27 27 SER H H 8.846 0.02 1 266 27 27 SER HA H 4.576 0.02 1 267 27 27 SER HB2 H 4.069 0.02 2 268 27 27 SER HB3 H 4.401 0.02 2 269 27 27 SER N N 119.022 0.3 1 270 28 28 ASP CA C 50.135 0.3 1 271 28 28 ASP CB C 38.211 0.3 1 272 28 28 ASP H H 9.205 0.02 1 273 28 28 ASP HA H 4.534 0.02 1 274 28 28 ASP HB2 H 2.397 0.02 2 275 28 28 ASP HB3 H 2.270 0.02 2 276 28 28 ASP N N 124.110 0.3 1 277 29 29 ASP C C 177.191 0.3 1 278 29 29 ASP CA C 55.730 0.3 1 279 29 29 ASP CB C 38.677 0.3 1 280 29 29 ASP HA H 4.335 0.02 1 281 29 29 ASP HB2 H 2.663 0.02 2 282 29 29 ASP HB3 H 2.516 0.02 2 283 30 30 GLU C C 178.874 0.3 1 284 30 30 GLU CA C 57.429 0.3 1 285 30 30 GLU CB C 28.650 0.3 1 286 30 30 GLU CG C 35.861 0.3 1 287 30 30 GLU H H 7.556 0.02 1 288 30 30 GLU HA H 4.017 0.02 1 289 30 30 GLU HB2 H 2.168 0.02 2 290 30 30 GLU HB3 H 1.726 0.02 2 291 30 30 GLU HG2 H 2.106 0.02 2 292 30 30 GLU HG3 H 2.106 0.02 2 293 30 30 GLU N N 121.785 0.3 1 294 31 31 TRP C C 171.294 0.3 1 295 31 31 TRP CA C 58.307 0.3 1 296 31 31 TRP CB C 29.685 0.3 1 297 31 31 TRP CD1 C 127.800 0.3 1 298 31 31 TRP CE3 C 119.300 0.3 1 299 31 31 TRP CH2 C 120.800 0.3 1 300 31 31 TRP CZ2 C 113.500 0.3 1 301 31 31 TRP CZ3 C 123.600 0.3 1 302 31 31 TRP H H 8.496 0.02 1 303 31 31 TRP HA H 4.743 0.02 1 304 31 31 TRP HB2 H 3.659 0.02 2 305 31 31 TRP HB3 H 3.506 0.02 2 306 31 31 TRP HD1 H 7.150 0.02 1 307 31 31 TRP HE1 H 10.310 0.02 1 308 31 31 TRP HE3 H 7.580 0.02 1 309 31 31 TRP HH2 H 7.200 0.02 1 310 31 31 TRP HZ2 H 7.370 0.02 1 311 31 31 TRP HZ3 H 6.800 0.02 1 312 31 31 TRP N N 120.636 0.3 1 313 31 31 TRP NE1 N 132.108 0.3 1 314 32 32 ARG C C 176.343 0.3 1 315 32 32 ARG CA C 56.968 0.3 1 316 32 32 ARG CB C 28.092 0.3 1 317 32 32 ARG CD C 41.509 0.3 1 318 32 32 ARG CG C 25.793 0.3 1 319 32 32 ARG H H 8.458 0.02 1 320 32 32 ARG HA H 3.540 0.02 1 321 32 32 ARG HB2 H 1.602 0.02 2 322 32 32 ARG HB3 H 1.490 0.02 2 323 32 32 ARG HD2 H 2.915 0.02 2 324 32 32 ARG HD3 H 2.824 0.02 2 325 32 32 ARG HG2 H 1.061 0.02 2 326 32 32 ARG HG3 H 0.881 0.02 2 327 32 32 ARG N N 119.787 0.3 1 328 33 33 GLU C C 176.282 0.3 1 329 33 33 GLU CA C 55.843 0.3 1 330 33 33 GLU CB C 28.687 0.3 1 331 33 33 GLU CG C 34.325 0.3 1 332 33 33 GLU H H 7.065 0.02 1 333 33 33 GLU HA H 4.195 0.02 1 334 33 33 GLU HB2 H 2.175 0.02 2 335 33 33 GLU HB3 H 2.074 0.02 2 336 33 33 GLU HG2 H 2.431 0.02 2 337 33 33 GLU HG3 H 2.297 0.02 2 338 33 33 GLU N N 115.548 0.3 1 339 34 34 ILE C C 174.673 0.3 1 340 34 34 ILE CA C 60.789 0.3 1 341 34 34 ILE CB C 39.000 0.3 1 342 34 34 ILE CD1 C 12.136 0.3 1 343 34 34 ILE CG1 C 25.331 0.3 1 344 34 34 ILE CG2 C 15.836 0.3 1 345 34 34 ILE H H 7.314 0.02 1 346 34 34 ILE HA H 4.345 0.02 1 347 34 34 ILE HB H 2.103 0.02 1 348 34 34 ILE HD1 H 0.736 0.02 1 349 34 34 ILE HG12 H 1.660 0.02 2 350 34 34 ILE HG13 H 1.280 0.02 2 351 34 34 ILE HG2 H 1.054 0.02 1 352 34 34 ILE N N 115.617 0.3 1 353 35 35 LEU C C 175.827 0.3 1 354 35 35 LEU CA C 51.641 0.3 1 355 35 35 LEU CB C 43.766 0.3 1 356 35 35 LEU CD1 C 20.829 0.3 2 357 35 35 LEU CD2 C 26.398 0.3 2 358 35 35 LEU CG C 25.333 0.3 1 359 35 35 LEU H H 7.738 0.02 1 360 35 35 LEU HA H 4.794 0.02 1 361 35 35 LEU HB2 H 1.902 0.02 2 362 35 35 LEU HB3 H 1.774 0.02 2 363 35 35 LEU HD1 H 1.071 0.02 1 364 35 35 LEU HD2 H 0.910 0.02 1 365 35 35 LEU HG H 2.394 0.02 1 366 35 35 LEU N N 121.582 0.3 1 367 36 36 ASP CA C 51.424 0.3 1 368 36 36 ASP CB C 38.918 0.3 1 369 36 36 ASP H H 8.588 0.02 1 370 36 36 ASP HA H 4.887 0.02 1 371 36 36 ASP HB2 H 3.036 0.02 2 372 36 36 ASP HB3 H 2.744 0.02 2 373 36 36 ASP N N 123.744 0.3 1 374 37 37 PRO C C 178.149 0.3 1 375 37 37 PRO CA C 64.609 0.3 1 376 37 37 PRO CB C 30.681 0.3 1 377 37 37 PRO CD C 48.669 0.3 1 378 37 37 PRO CG C 26.247 0.3 1 379 37 37 PRO HA H 4.342 0.02 1 380 37 37 PRO HB2 H 2.516 0.02 2 381 37 37 PRO HB3 H 2.112 0.02 2 382 37 37 PRO HD2 H 3.990 0.02 2 383 37 37 PRO HD3 H 3.901 0.02 2 384 37 37 PRO HG2 H 2.270 0.02 2 385 37 37 PRO HG3 H 2.126 0.02 2 386 38 38 GLU C C 176.773 0.3 1 387 38 38 GLU CA C 56.667 0.3 1 388 38 38 GLU CB C 27.635 0.3 1 389 38 38 GLU CG C 33.749 0.3 1 390 38 38 GLU H H 8.509 0.02 1 391 38 38 GLU HA H 4.615 0.02 1 392 38 38 GLU HB2 H 2.137 0.02 2 393 38 38 GLU HB3 H 2.064 0.02 2 394 38 38 GLU HG2 H 2.405 0.02 2 395 38 38 GLU HG3 H 2.305 0.02 2 396 38 38 GLU N N 121.331 0.3 1 397 39 39 ALA C C 178.493 0.3 1 398 39 39 ALA CA C 53.485 0.3 1 399 39 39 ALA CB C 17.898 0.3 1 400 39 39 ALA H H 8.053 0.02 1 401 39 39 ALA HA H 4.032 0.02 1 402 39 39 ALA HB H 1.662 0.02 1 403 39 39 ALA N N 124.461 0.3 1 404 40 40 PHE C C 175.508 0.3 1 405 40 40 PHE CA C 61.144 0.3 1 406 40 40 PHE CB C 37.722 0.3 1 407 40 40 PHE CD1 C 129.800 0.3 3 408 40 40 PHE CD2 C 129.800 0.3 3 409 40 40 PHE H H 8.621 0.02 1 410 40 40 PHE HA H 3.815 0.02 1 411 40 40 PHE HB2 H 3.189 0.02 2 412 40 40 PHE HB3 H 3.060 0.02 2 413 40 40 PHE HD1 H 7.080 0.02 3 414 40 40 PHE HD2 H 7.080 0.02 3 415 40 40 PHE N N 118.117 0.3 1 416 41 41 ARG C C 176.392 0.3 1 417 41 41 ARG CA C 57.872 0.3 1 418 41 41 ARG CB C 29.242 0.3 1 419 41 41 ARG CD C 41.347 0.3 1 420 41 41 ARG CG C 26.328 0.3 1 421 41 41 ARG H H 8.110 0.02 1 422 41 41 ARG HA H 3.599 0.02 1 423 41 41 ARG HB2 H 2.069 0.02 2 424 41 41 ARG HB3 H 2.069 0.02 2 425 41 41 ARG HD2 H 3.445 0.02 2 426 41 41 ARG HD3 H 3.129 0.02 2 427 41 41 ARG HG2 H 1.698 0.02 2 428 41 41 ARG HG3 H 1.418 0.02 2 429 41 41 ARG N N 122.026 0.3 1 430 42 42 VAL C C 174.493 0.3 1 431 42 42 VAL CA C 63.203 0.3 1 432 42 42 VAL CB C 31.161 0.3 1 433 42 42 VAL CG1 C 19.108 0.3 2 434 42 42 VAL CG2 C 20.181 0.3 2 435 42 42 VAL H H 8.058 0.02 1 436 42 42 VAL HA H 3.572 0.02 1 437 42 42 VAL HB H 1.814 0.02 1 438 42 42 VAL HG1 H 0.974 0.02 1 439 42 42 VAL HG2 H 0.788 0.02 1 440 42 42 VAL N N 118.118 0.3 1 441 43 43 ALA C C 179.107 0.3 1 442 43 43 ALA CA C 51.801 0.3 1 443 43 43 ALA CB C 17.653 0.3 1 444 43 43 ALA H H 8.581 0.02 1 445 43 43 ALA HA H 5.177 0.02 1 446 43 43 ALA HB H 1.255 0.02 1 447 43 43 ALA N N 119.388 0.3 1 448 44 44 ARG C C 176.638 0.3 1 449 44 44 ARG CA C 52.370 0.3 1 450 44 44 ARG CB C 23.834 0.3 1 451 44 44 ARG CD C 41.389 0.3 1 452 44 44 ARG CG C 26.441 0.3 1 453 44 44 ARG H H 7.814 0.02 1 454 44 44 ARG HA H 4.549 0.02 1 455 44 44 ARG HB2 H 1.824 0.02 2 456 44 44 ARG HB3 H 1.753 0.02 2 457 44 44 ARG HD2 H 3.159 0.02 2 458 44 44 ARG HD3 H 3.103 0.02 2 459 44 44 ARG HG2 H 1.654 0.02 2 460 44 44 ARG HG3 H 1.583 0.02 2 461 44 44 ARG N N 111.027 0.3 1 462 45 45 LYS C C 174.587 0.3 1 463 45 45 LYS CA C 51.893 0.3 1 464 45 45 LYS CB C 28.186 0.3 1 465 45 45 LYS CD C 25.559 0.3 1 466 45 45 LYS CE C 40.175 0.3 1 467 45 45 LYS CG C 21.740 0.3 1 468 45 45 LYS H H 6.543 0.02 1 469 45 45 LYS HA H 4.400 0.02 1 470 45 45 LYS HB2 H 2.030 0.02 2 471 45 45 LYS HB3 H 1.906 0.02 2 472 45 45 LYS HD2 H 1.532 0.02 2 473 45 45 LYS HD3 H 1.452 0.02 2 474 45 45 LYS HE2 H 3.012 0.02 2 475 45 45 LYS HE3 H 2.762 0.02 2 476 45 45 LYS HG2 H 1.316 0.02 2 477 45 45 LYS HG3 H 0.588 0.02 2 478 45 45 LYS N N 116.120 0.3 1 479 46 46 ALA C C 175.397 0.3 1 480 46 46 ALA CA C 51.327 0.3 1 481 46 46 ALA CB C 13.696 0.3 1 482 46 46 ALA H H 7.079 0.02 1 483 46 46 ALA HA H 3.685 0.02 1 484 46 46 ALA HB H 0.842 0.02 1 485 46 46 ALA N N 120.198 0.3 1 486 47 47 GLY C C 169.268 0.3 1 487 47 47 GLY CA C 43.031 0.3 1 488 47 47 GLY H H 8.486 0.02 1 489 47 47 GLY HA2 H 4.084 0.02 2 490 47 47 GLY HA3 H 3.235 0.02 2 491 47 47 GLY N N 108.139 0.3 1 492 48 48 THR C C 174.034 0.3 1 493 48 48 THR CA C 59.424 0.3 1 494 48 48 THR CB C 69.878 0.3 1 495 48 48 THR CG2 C 19.315 0.3 1 496 48 48 THR H H 7.823 0.02 1 497 48 48 THR HA H 4.791 0.02 1 498 48 48 THR HB H 3.919 0.02 1 499 48 48 THR HG2 H 1.387 0.02 1 500 48 48 THR N N 113.055 0.3 1 501 49 49 GLU CA C 51.644 0.3 1 502 49 49 GLU CB C 27.916 0.3 1 503 49 49 GLU CG C 29.718 0.3 1 504 49 49 GLU H H 9.181 0.02 1 505 49 49 GLU HA H 4.653 0.02 1 506 49 49 GLU HB2 H 2.043 0.02 2 507 49 49 GLU HB3 H 2.043 0.02 2 508 49 49 GLU HG2 H 2.404 0.02 2 509 49 49 GLU HG3 H 2.457 0.02 2 510 49 49 GLU N N 132.372 0.3 1 511 53 53 THR CA C 60.779 0.3 1 512 53 53 THR CB C 69.212 0.3 1 513 53 53 THR CG2 C 19.146 0.3 1 514 53 53 THR H H 7.298 0.02 1 515 53 53 THR HA H 4.562 0.02 1 516 53 53 THR HB H 4.210 0.02 1 517 53 53 THR HG2 H 1.118 0.02 1 518 53 53 THR N N 107.849 0.3 1 519 54 54 GLY CA C 43.054 0.3 1 520 54 54 GLY H H 8.340 0.02 1 521 54 54 GLY HA2 H 4.339 0.02 2 522 54 54 GLY HA3 H 3.880 0.02 2 523 54 54 GLY N N 112.604 0.3 1 524 61 61 ASP C C 172.891 0.3 1 525 61 61 ASP CA C 52.955 0.3 1 526 61 61 ASP CB C 40.300 0.3 1 527 61 61 ASP H H 6.504 0.02 1 528 61 61 ASP HA H 4.566 0.02 1 529 61 61 ASP HB2 H 2.667 0.02 2 530 61 61 ASP HB3 H 2.058 0.02 2 531 61 61 ASP N N 122.264 0.3 1 532 62 62 ASP C C 176.282 0.2 1 533 62 62 ASP CA C 52.060 0.3 1 534 62 62 ASP CB C 41.112 0.3 1 535 62 62 ASP H H 8.348 0.02 1 536 62 62 ASP HA H 5.057 0.02 1 537 62 62 ASP HB2 H 2.832 0.02 2 538 62 62 ASP HB3 H 2.799 0.02 2 539 62 62 ASP N N 121.047 0.3 1 540 63 63 GLY C C 168.445 0.3 1 541 63 63 GLY CA C 44.631 0.3 1 542 63 63 GLY H H 9.610 0.02 1 543 63 63 GLY HA2 H 4.569 0.02 2 544 63 63 GLY HA3 H 3.245 0.02 2 545 63 63 GLY N N 117.954 0.3 1 546 64 64 ILE C C 171.663 0.3 1 547 64 64 ILE CA C 55.874 0.3 1 548 64 64 ILE CB C 40.374 0.3 1 549 64 64 ILE CD1 C 11.669 0.3 1 550 64 64 ILE CG1 C 24.514 0.3 1 551 64 64 ILE CG2 C 15.791 0.3 1 552 64 64 ILE H H 8.042 0.02 1 553 64 64 ILE HA H 5.272 0.02 1 554 64 64 ILE HB H 1.784 0.02 1 555 64 64 ILE HD1 H 0.782 0.02 1 556 64 64 ILE HG12 H 1.111 0.02 2 557 64 64 ILE HG13 H 0.988 0.02 2 558 64 64 ILE HG2 H 0.895 0.02 1 559 64 64 ILE N N 115.617 0.3 1 560 65 65 TYR C C 174.316 0.3 1 561 65 65 TYR CA C 55.090 0.3 1 562 65 65 TYR CB C 38.721 0.3 1 563 65 65 TYR CD1 C 132.100 0.3 3 564 65 65 TYR CD2 C 132.100 0.3 3 565 65 65 TYR CE1 C 118.400 0.3 3 566 65 65 TYR CE2 C 118.400 0.3 3 567 65 65 TYR H H 9.548 0.02 1 568 65 65 TYR HA H 5.101 0.02 1 569 65 65 TYR HB2 H 2.942 0.02 2 570 65 65 TYR HB3 H 2.716 0.02 2 571 65 65 TYR HD1 H 6.790 0.02 3 572 65 65 TYR HD2 H 6.790 0.02 3 573 65 65 TYR HE1 H 7.150 0.02 3 574 65 65 TYR HE2 H 7.150 0.02 3 575 65 65 TYR N N 120.967 0.3 1 576 66 66 ARG C C 173.714 0.3 1 577 66 66 ARG CA C 52.134 0.3 1 578 66 66 ARG CB C 33.517 0.3 1 579 66 66 ARG CD C 42.663 0.3 1 580 66 66 ARG CG C 26.352 0.3 1 581 66 66 ARG H H 9.252 0.02 1 582 66 66 ARG HA H 5.052 0.02 1 583 66 66 ARG HB2 H 1.486 0.02 2 584 66 66 ARG HB3 H 1.415 0.02 2 585 66 66 ARG HD2 H 3.173 0.02 2 586 66 66 ARG HD3 H 2.893 0.02 2 587 66 66 ARG HG2 H 1.825 0.02 2 588 66 66 ARG HG3 H 1.825 0.02 2 589 66 66 ARG N N 125.106 0.3 1 590 67 67 CYS C C 177.609 0.3 1 591 67 67 CYS CA C 58.660 0.3 1 592 67 67 CYS CB C 29.084 0.3 1 593 67 67 CYS H H 9.041 0.02 1 594 67 67 CYS HA H 4.211 0.02 1 595 67 67 CYS HB2 H 3.212 0.02 2 596 67 67 CYS HB3 H 3.082 0.02 2 597 67 67 CYS N N 124.712 0.3 1 598 68 68 ILE C C 173.370 0.3 1 599 68 68 ILE CA C 61.341 0.3 1 600 68 68 ILE CB C 37.514 0.3 1 601 68 68 ILE CD1 C 13.163 0.3 1 602 68 68 ILE CG1 C 29.091 0.3 1 603 68 68 ILE CG2 C 16.370 0.3 1 604 68 68 ILE H H 8.585 0.02 1 605 68 68 ILE HA H 3.977 0.02 1 606 68 68 ILE HB H 1.428 0.02 1 607 68 68 ILE HD1 H 1.069 0.02 1 608 68 68 ILE HG12 H 1.510 0.02 2 609 68 68 ILE HG13 H 1.474 0.02 2 610 68 68 ILE HG2 H 1.138 0.02 1 611 68 68 ILE N N 134.329 0.3 1 612 69 69 CYS C C 174.697 0.3 1 613 69 69 CYS CA C 60.559 0.3 1 614 69 69 CYS CB C 27.129 0.3 1 615 69 69 CYS H H 8.824 0.02 1 616 69 69 CYS HA H 4.220 0.02 1 617 69 69 CYS HB2 H 3.718 0.02 2 618 69 69 CYS HB3 H 2.465 0.02 2 619 69 69 CYS N N 123.148 0.3 1 620 70 70 CYS C C 175.496 0.3 1 621 70 70 CYS CA C 56.390 0.3 1 622 70 70 CYS CB C 32.645 0.3 1 623 70 70 CYS H H 8.291 0.02 1 624 70 70 CYS HA H 5.166 0.02 1 625 70 70 CYS HB2 H 3.391 0.02 2 626 70 70 CYS HB3 H 2.533 0.02 2 627 70 70 CYS N N 117.003 0.3 1 628 71 71 GLY C C 171.847 0.3 1 629 71 71 GLY CA C 44.473 0.3 1 630 71 71 GLY H H 8.347 0.02 1 631 71 71 GLY HA2 H 4.258 0.02 2 632 71 71 GLY HA3 H 3.760 0.02 2 633 71 71 GLY N N 115.232 0.3 1 634 72 72 THR C C 172.179 0.3 1 635 72 72 THR CA C 63.772 0.3 1 636 72 72 THR CB C 68.069 0.3 1 637 72 72 THR CG2 C 19.795 0.3 1 638 72 72 THR H H 8.361 0.02 1 639 72 72 THR HA H 3.873 0.02 1 640 72 72 THR HB H 4.071 0.02 1 641 72 72 THR HG2 H 1.361 0.02 1 642 72 72 THR N N 123.424 0.3 1 643 73 73 ASP C C 173.321 0.3 1 644 73 73 ASP CA C 54.965 0.3 1 645 73 73 ASP CB C 40.954 0.3 1 646 73 73 ASP H H 9.213 0.02 1 647 73 73 ASP HA H 4.248 0.02 1 648 73 73 ASP HB2 H 2.530 0.02 2 649 73 73 ASP HB3 H 2.341 0.02 2 650 73 73 ASP N N 130.183 0.3 1 651 74 74 LEU C C 173.727 0.3 1 652 74 74 LEU CA C 54.644 0.3 1 653 74 74 LEU CB C 45.573 0.3 1 654 74 74 LEU CD1 C 27.032 0.3 2 655 74 74 LEU CD2 C 21.206 0.3 2 656 74 74 LEU CG C 23.852 0.3 1 657 74 74 LEU H H 8.230 0.02 1 658 74 74 LEU HA H 4.435 0.02 1 659 74 74 LEU HB2 H 1.356 0.02 2 660 74 74 LEU HB3 H 0.373 0.02 2 661 74 74 LEU HD1 H 0.710 0.02 1 662 74 74 LEU HD2 H 0.570 0.02 1 663 74 74 LEU HG H 1.670 0.02 1 664 74 74 LEU N N 121.647 0.3 1 665 75 75 PHE C C 172.216 0.3 1 666 75 75 PHE CA C 54.248 0.3 1 667 75 75 PHE CB C 42.687 0.3 1 668 75 75 PHE CD1 C 128.800 0.3 3 669 75 75 PHE CD2 C 128.800 0.3 3 670 75 75 PHE H H 7.653 0.02 1 671 75 75 PHE HA H 4.911 0.02 1 672 75 75 PHE HB2 H 2.019 0.02 2 673 75 75 PHE HB3 H 1.543 0.02 2 674 75 75 PHE HD1 H 6.720 0.02 3 675 75 75 PHE HD2 H 6.720 0.02 3 676 75 75 PHE N N 113.962 0.3 1 677 76 76 ASP C C 176.466 0.3 1 678 76 76 ASP CA C 51.331 0.3 1 679 76 76 ASP CB C 43.376 0.3 1 680 76 76 ASP H H 9.775 0.02 1 681 76 76 ASP HA H 5.182 0.02 1 682 76 76 ASP HB2 H 2.352 0.02 2 683 76 76 ASP HB3 H 2.823 0.02 2 684 76 76 ASP N N 126.595 0.3 1 685 77 77 SER C C 175.459 0.3 1 686 77 77 SER CA C 61.263 0.3 1 687 77 77 SER CB C 63.247 0.3 1 688 77 77 SER H H 9.548 0.02 1 689 77 77 SER HA H 4.330 0.02 1 690 77 77 SER HB2 H 4.400 0.02 2 691 77 77 SER HB3 H 4.289 0.02 2 692 77 77 SER N N 127.239 0.3 1 693 78 78 GLU C C 176.442 0.3 1 694 78 78 GLU CA C 57.429 0.3 1 695 78 78 GLU CB C 28.087 0.3 1 696 78 78 GLU CG C 35.307 0.3 1 697 78 78 GLU H H 10.271 0.02 1 698 78 78 GLU HA H 4.402 0.02 1 699 78 78 GLU HB2 H 2.147 0.02 2 700 78 78 GLU HB3 H 2.147 0.02 2 701 78 78 GLU HG2 H 2.482 0.02 2 702 78 78 GLU HG3 H 2.375 0.02 2 703 78 78 GLU N N 127.598 0.3 1 704 79 79 THR C C 172.093 0.3 1 705 79 79 THR CA C 59.286 0.3 1 706 79 79 THR CB C 67.366 0.3 1 707 79 79 THR CG2 C 20.802 0.3 1 708 79 79 THR H H 8.283 0.02 1 709 79 79 THR HA H 4.367 0.02 1 710 79 79 THR HB H 3.351 0.02 1 711 79 79 THR HG2 H 0.977 0.02 1 712 79 79 THR N N 109.035 0.3 1 713 80 80 LYS C C 175.176 0.3 1 714 80 80 LYS CA C 54.219 0.3 1 715 80 80 LYS CB C 33.453 0.3 1 716 80 80 LYS CD C 27.027 0.3 1 717 80 80 LYS CE C 40.413 0.3 1 718 80 80 LYS CG C 23.036 0.3 1 719 80 80 LYS H H 7.694 0.02 1 720 80 80 LYS HA H 4.679 0.02 1 721 80 80 LYS HB2 H 2.140 0.02 2 722 80 80 LYS HB3 H 2.140 0.02 2 723 80 80 LYS HD2 H 1.671 0.02 2 724 80 80 LYS HD3 H 1.671 0.02 2 725 80 80 LYS HE2 H 3.023 0.02 2 726 80 80 LYS HE3 H 3.023 0.02 2 727 80 80 LYS HG2 H 1.480 0.02 2 728 80 80 LYS HG3 H 1.480 0.02 2 729 80 80 LYS N N 127.383 0.3 1 730 81 81 PHE CA C 53.480 0.3 1 731 81 81 PHE CB C 40.292 0.3 1 732 81 81 PHE H H 8.495 0.02 1 733 81 81 PHE HA H 5.174 0.02 1 734 81 81 PHE HB2 H 3.185 0.02 2 735 81 81 PHE HB3 H 3.132 0.02 2 736 81 81 PHE N N 125.337 0.3 1 737 82 82 ASP H H 8.582 0.02 1 738 82 82 ASP HA H 3.944 0.02 1 739 82 82 ASP HB2 H 3.096 0.02 2 740 82 82 ASP HB3 H 3.206 0.02 2 741 82 82 ASP N N 112.994 0.3 1 742 84 84 GLY CA C 44.404 0.3 1 743 84 84 GLY HA2 H 4.056 0.02 2 744 84 84 GLY HA3 H 4.209 0.02 2 745 85 85 THR C C 172.781 0.3 1 746 85 85 THR CA C 60.167 0.3 1 747 85 85 THR CB C 69.666 0.3 1 748 85 85 THR CG2 C 19.799 0.3 1 749 85 85 THR H H 7.495 0.02 1 750 85 85 THR HA H 4.254 0.02 1 751 85 85 THR HB H 4.528 0.02 1 752 85 85 THR HG2 H 1.225 0.02 1 753 85 85 THR N N 107.843 0.3 1 754 86 86 GLY C C 172.068 0.3 1 755 86 86 GLY CA C 41.429 0.3 1 756 86 86 GLY H H 7.877 0.02 1 757 86 86 GLY HA2 H 1.945 0.02 2 758 86 86 GLY HA3 H 1.730 0.02 2 759 86 86 GLY N N 106.968 0.3 1 760 87 87 TRP CA C 56.271 0.3 1 761 87 87 TRP CB C 28.017 0.3 1 762 87 87 TRP CD1 C 125.382 0.3 1 763 87 87 TRP CE3 C 131.300 0.3 1 764 87 87 TRP CH2 C 125.400 0.3 1 765 87 87 TRP CZ2 C 129.970 0.3 1 766 87 87 TRP CZ3 C 127.200 0.3 1 767 87 87 TRP H H 7.112 0.02 1 768 87 87 TRP HA H 5.036 0.02 1 769 87 87 TRP HB2 H 3.971 0.02 2 770 87 87 TRP HB3 H 2.710 0.02 2 771 87 87 TRP HD1 H 7.660 0.02 1 772 87 87 TRP HE3 H 5.770 0.02 1 773 87 87 TRP HH2 H 5.070 0.02 1 774 87 87 TRP HZ2 H 6.560 0.02 1 775 87 87 TRP HZ3 H 5.770 0.02 1 776 87 87 TRP N N 120.841 0.3 1 777 88 88 PRO CA C 60.877 0.3 1 778 88 88 PRO CB C 30.947 0.3 1 779 88 88 PRO CD C 49.232 0.3 1 780 88 88 PRO CG C 26.044 0.3 1 781 88 88 PRO HA H 4.140 0.02 1 782 88 88 PRO HB2 H 2.559 0.02 2 783 88 88 PRO HB3 H 1.837 0.02 2 784 88 88 PRO HD2 H 3.532 0.02 2 785 88 88 PRO HD3 H 3.367 0.02 2 786 88 88 PRO HG2 H 2.072 0.02 2 787 88 88 PRO HG3 H 2.025 0.02 2 788 89 89 SER C C 169.022 0.3 2 789 89 89 SER CA C 54.394 0.3 1 790 89 89 SER CB C 64.701 0.3 1 791 89 89 SER H H 7.944 0.02 1 792 89 89 SER HA H 5.639 0.02 1 793 89 89 SER HB2 H 3.100 0.02 2 794 89 89 SER HB3 H 2.928 0.02 2 795 89 89 SER N N 119.836 0.3 1 796 90 90 PHE C C 176.085 0.3 1 797 90 90 PHE CA C 53.537 0.3 1 798 90 90 PHE CB C 41.721 0.3 1 799 90 90 PHE H H 8.206 0.02 1 800 90 90 PHE HA H 5.762 0.02 1 801 90 90 PHE HB2 H 3.581 0.02 2 802 90 90 PHE HB3 H 2.196 0.02 2 803 90 90 PHE N N 121.067 0.3 1 804 91 91 TYR C C 173.800 0.3 1 805 91 91 TYR CA C 54.844 0.3 1 806 91 91 TYR CB C 36.668 0.3 1 807 91 91 TYR CD1 C 132.790 0.3 3 808 91 91 TYR CD2 C 132.790 0.3 3 809 91 91 TYR CE1 C 117.350 0.3 3 810 91 91 TYR CE2 C 117.350 0.3 3 811 91 91 TYR H H 9.361 0.02 1 812 91 91 TYR HA H 6.157 0.02 1 813 91 91 TYR HB2 H 3.886 0.02 2 814 91 91 TYR HB3 H 2.615 0.02 2 815 91 91 TYR HD1 H 7.120 0.02 3 816 91 91 TYR HD2 H 7.120 0.02 3 817 91 91 TYR HE1 H 7.000 0.02 3 818 91 91 TYR HE2 H 7.000 0.02 3 819 91 91 TYR N N 119.600 0.3 1 820 92 92 ASP C C 172.609 0.3 1 821 92 92 ASP CA C 51.386 0.3 1 822 92 92 ASP CB C 42.713 0.3 1 823 92 92 ASP H H 7.769 0.02 1 824 92 92 ASP HA H 5.174 0.02 1 825 92 92 ASP HB2 H 2.922 0.02 2 826 92 92 ASP HB3 H 2.544 0.02 2 827 92 92 ASP N N 121.058 0.3 1 828 93 93 VAL C C 175.704 0.3 1 829 93 93 VAL CA C 56.981 0.3 1 830 93 93 VAL CB C 33.295 0.3 1 831 93 93 VAL CG1 C 16.925 0.3 2 832 93 93 VAL CG2 C 19.517 0.3 2 833 93 93 VAL H H 8.417 0.02 1 834 93 93 VAL HA H 4.351 0.02 1 835 93 93 VAL HB H 1.485 0.02 1 836 93 93 VAL HG1 H 0.443 0.02 1 837 93 93 VAL HG2 H 0.163 0.02 1 838 93 93 VAL N N 114.532 0.3 1 839 94 94 VAL C C 174.501 0.3 1 840 94 94 VAL CA C 62.180 0.3 1 841 94 94 VAL CB C 29.400 0.3 1 842 94 94 VAL CG1 C 19.916 0.3 2 843 94 94 VAL CG2 C 17.941 0.3 2 844 94 94 VAL H H 7.779 0.02 1 845 94 94 VAL HA H 3.758 0.02 1 846 94 94 VAL HB H 1.820 0.02 1 847 94 94 VAL HG1 H 0.746 0.02 1 848 94 94 VAL HG2 H 0.665 0.02 1 849 94 94 VAL N N 117.782 0.3 1 850 95 95 SER C C 174.046 0.3 1 851 95 95 SER CA C 55.894 0.3 1 852 95 95 SER CB C 63.139 0.3 1 853 95 95 SER H H 6.385 0.02 1 854 95 95 SER HA H 4.089 0.02 1 855 95 95 SER HB2 H 3.552 0.02 2 856 95 95 SER HB3 H 3.021 0.02 2 857 95 95 SER N N 109.871 0.3 1 858 96 96 GLU C C 175.066 0.3 1 859 96 96 GLU CA C 56.795 0.3 1 860 96 96 GLU CB C 27.058 0.3 1 861 96 96 GLU CG C 34.421 0.3 1 862 96 96 GLU H H 9.056 0.02 1 863 96 96 GLU HA H 3.893 0.02 1 864 96 96 GLU HB2 H 1.989 0.02 2 865 96 96 GLU HB3 H 1.828 0.02 2 866 96 96 GLU HG2 H 1.932 0.02 2 867 96 96 GLU HG3 H 1.932 0.02 2 868 96 96 GLU N N 130.672 0.3 1 869 97 97 HIS C C 175.311 0.3 1 870 97 97 HIS CA C 56.250 0.3 1 871 97 97 HIS CB C 27.255 0.3 1 872 97 97 HIS CD2 C 120.300 0.3 1 873 97 97 HIS CE1 C 136.470 0.3 1 874 97 97 HIS H H 7.807 0.02 1 875 97 97 HIS HA H 4.529 0.02 1 876 97 97 HIS HB2 H 3.374 0.02 2 877 97 97 HIS HB3 H 3.009 0.02 2 878 97 97 HIS HD2 H 6.779 0.02 1 879 97 97 HIS HE1 H 8.120 0.02 1 880 97 97 HIS N N 116.700 0.3 1 881 98 98 ASN C C 172.621 0.3 1 882 98 98 ASN CA C 53.934 0.3 1 883 98 98 ASN CB C 35.162 0.3 1 884 98 98 ASN H H 7.067 0.02 1 885 98 98 ASN HA H 4.411 0.02 1 886 98 98 ASN HB2 H 3.119 0.02 2 887 98 98 ASN HB3 H 2.699 0.02 2 888 98 98 ASN HD21 H 8.100 0.02 2 889 98 98 ASN HD22 H 8.970 0.02 2 890 98 98 ASN N N 117.315 0.3 1 891 98 98 ASN ND2 N 111.540 0.3 1 892 99 99 ILE C C 173.334 0.3 1 893 99 99 ILE CA C 56.043 0.3 1 894 99 99 ILE CB C 41.389 0.3 1 895 99 99 ILE CD1 C 13.561 0.3 1 896 99 99 ILE CG1 C 23.108 0.3 1 897 99 99 ILE CG2 C 17.521 0.3 1 898 99 99 ILE H H 7.057 0.02 1 899 99 99 ILE HA H 5.304 0.02 1 900 99 99 ILE HB H 1.809 0.02 1 901 99 99 ILE HD1 H 0.874 0.02 1 902 99 99 ILE HG12 H 1.314 0.02 1 903 99 99 ILE HG13 H 1.314 0.02 1 904 99 99 ILE HG2 H 0.533 0.02 1 905 99 99 ILE N N 109.710 0.3 1 906 100 100 LYS C C 172.461 0.3 1 907 100 100 LYS CA C 52.576 0.3 1 908 100 100 LYS CB C 34.386 0.3 1 909 100 100 LYS CD C 22.785 0.3 1 910 100 100 LYS CE C 40.440 0.3 1 911 100 100 LYS CG C 27.700 0.3 1 912 100 100 LYS H H 8.963 0.02 1 913 100 100 LYS HA H 4.638 0.02 1 914 100 100 LYS HB2 H 1.664 0.02 2 915 100 100 LYS HB3 H 1.549 0.02 2 916 100 100 LYS HD2 H 1.307 0.02 2 917 100 100 LYS HD3 H 1.223 0.02 2 918 100 100 LYS HE2 H 2.907 0.02 2 919 100 100 LYS HE3 H 2.907 0.02 2 920 100 100 LYS HG2 H 1.734 0.02 2 921 100 100 LYS HG3 H 1.734 0.02 2 922 100 100 LYS N N 121.631 0.3 1 923 101 101 LEU C C 176.540 0.3 1 924 101 101 LEU CA C 51.155 0.3 1 925 101 101 LEU CB C 41.975 0.3 1 926 101 101 LEU CD1 C 23.306 0.3 2 927 101 101 LEU CD2 C 22.988 0.3 2 928 101 101 LEU CG C 25.609 0.3 1 929 101 101 LEU H H 8.160 0.02 1 930 101 101 LEU HA H 5.584 0.02 1 931 101 101 LEU HB2 H 1.464 0.02 2 932 101 101 LEU HB3 H 1.464 0.02 2 933 101 101 LEU HD1 H 0.912 0.02 1 934 101 101 LEU HD2 H 0.958 0.02 1 935 101 101 LEU HG H 1.630 0.02 1 936 101 101 LEU N N 122.904 0.3 1 937 102 102 ARG C C 172.891 0.3 1 938 102 102 ARG CA C 53.189 0.3 1 939 102 102 ARG CB C 32.892 0.3 1 940 102 102 ARG CD C 42.253 0.3 1 941 102 102 ARG CG C 25.416 0.3 1 942 102 102 ARG H H 8.931 0.02 1 943 102 102 ARG HA H 4.598 0.02 1 944 102 102 ARG HB2 H 1.804 0.02 2 945 102 102 ARG HB3 H 1.623 0.02 2 946 102 102 ARG HD2 H 3.210 0.02 2 947 102 102 ARG HD3 H 3.107 0.02 2 948 102 102 ARG HG2 H 1.620 0.02 2 949 102 102 ARG HG3 H 1.620 0.02 2 950 102 102 ARG N N 123.856 0.3 1 951 103 103 GLU C C 173.923 0.3 1 952 103 103 GLU CA C 56.662 0.3 1 953 103 103 GLU CB C 28.882 0.3 1 954 103 103 GLU CG C 36.047 0.3 1 955 103 103 GLU H H 8.806 0.02 1 956 103 103 GLU HA H 4.479 0.02 1 957 103 103 GLU HB2 H 2.029 0.02 2 958 103 103 GLU HB3 H 1.946 0.02 2 959 103 103 GLU HG2 H 2.265 0.02 2 960 103 103 GLU HG3 H 2.109 0.02 2 961 103 103 GLU N N 127.617 0.3 1 962 104 104 ASP CA C 51.144 0.3 1 963 104 104 ASP CB C 41.908 0.3 1 964 104 104 ASP H H 9.080 0.02 1 965 104 104 ASP HA H 4.994 0.02 1 966 104 104 ASP HB2 H 2.830 0.02 2 967 104 104 ASP HB3 H 2.787 0.02 2 968 104 104 ASP N N 127.466 0.3 1 969 105 105 ARG C C 175.569 0.3 1 970 105 105 ARG CA C 52.909 0.3 1 971 105 105 ARG HA H 4.578 0.02 1 972 105 105 ARG HB2 H 2.725 0.02 2 973 105 105 ARG HB3 H 2.534 0.02 2 974 106 106 SER C C 174.009 0.3 1 975 106 106 SER CA C 58.753 0.3 1 976 106 106 SER CB C 62.003 0.3 1 977 106 106 SER H H 8.424 0.02 1 978 106 106 SER HA H 4.244 0.02 1 979 106 106 SER HB2 H 4.065 0.02 2 980 106 106 SER HB3 H 3.892 0.02 2 981 106 106 SER N N 119.659 0.3 1 982 107 107 LEU C C 175.717 0.3 1 983 107 107 LEU CA C 53.412 0.3 1 984 107 107 LEU CB C 38.770 0.3 1 985 107 107 LEU CD1 C 23.518 0.3 2 986 107 107 LEU CD2 C 20.775 0.3 2 987 107 107 LEU CG C 25.172 0.3 1 988 107 107 LEU H H 8.705 0.02 1 989 107 107 LEU HA H 4.211 0.02 1 990 107 107 LEU HB2 H 1.778 0.02 2 991 107 107 LEU HB3 H 1.680 0.02 2 992 107 107 LEU HD1 H 0.813 0.02 1 993 107 107 LEU HD2 H 0.840 0.02 1 994 107 107 LEU HG H 1.562 0.02 1 995 107 107 LEU N N 119.287 0.3 1 996 108 108 GLY C C 172.572 0.3 1 997 108 108 GLY CA C 44.313 0.3 1 998 108 108 GLY H H 8.183 0.02 1 999 108 108 GLY HA2 H 4.118 0.02 2 1000 108 108 GLY HA3 H 3.677 0.02 2 1001 108 108 GLY N N 108.234 0.3 1 1002 109 109 MET C C 172.683 0.3 1 1003 109 109 MET CA C 52.422 0.3 1 1004 109 109 MET CB C 33.357 0.3 1 1005 109 109 MET CG C 29.686 0.3 1 1006 109 109 MET H H 7.416 0.02 1 1007 109 109 MET HA H 4.646 0.02 1 1008 109 109 MET HB2 H 2.007 0.02 2 1009 109 109 MET HB3 H 2.007 0.02 2 1010 109 109 MET HG2 H 2.431 0.02 2 1011 109 109 MET HG3 H 2.431 0.02 2 1012 109 109 MET N N 120.312 0.3 1 1013 110 110 VAL C C 174.194 0.3 1 1014 110 110 VAL CA C 61.737 0.3 1 1015 110 110 VAL CB C 30.514 0.3 1 1016 110 110 VAL CG1 C 19.704 0.3 2 1017 110 110 VAL CG2 C 19.414 0.3 2 1018 110 110 VAL H H 8.220 0.02 1 1019 110 110 VAL HA H 4.292 0.02 1 1020 110 110 VAL HB H 1.966 0.02 1 1021 110 110 VAL HG1 H 0.913 0.02 1 1022 110 110 VAL HG2 H 0.857 0.02 1 1023 110 110 VAL N N 122.453 0.3 1 1024 111 111 ARG C C 172.818 0.3 1 1025 111 111 ARG CA C 52.324 0.3 1 1026 111 111 ARG CB C 33.981 0.3 1 1027 111 111 ARG CD C 41.813 0.3 1 1028 111 111 ARG CG C 24.699 0.3 1 1029 111 111 ARG H H 8.627 0.02 1 1030 111 111 ARG HA H 4.634 0.02 1 1031 111 111 ARG HB2 H 1.666 0.02 2 1032 111 111 ARG HB3 H 1.557 0.02 2 1033 111 111 ARG HD2 H 2.381 0.02 2 1034 111 111 ARG HD3 H 2.317 0.02 2 1035 111 111 ARG HG2 H 2.046 0.02 2 1036 111 111 ARG HG3 H 1.984 0.02 2 1037 111 111 ARG N N 127.157 0.3 1 1038 112 112 CYS C C 171.933 0.3 1 1039 112 112 CYS CA C 52.671 0.3 1 1040 112 112 CYS CB C 37.550 0.3 1 1041 112 112 CYS H H 9.327 0.02 1 1042 112 112 CYS HA H 5.160 0.02 1 1043 112 112 CYS HB2 H 3.123 0.02 2 1044 112 112 CYS HB3 H 2.794 0.02 2 1045 112 112 CYS N N 124.507 0.3 1 1046 113 113 GLU C C 171.933 0.3 1 1047 113 113 GLU CA C 54.005 0.3 1 1048 113 113 GLU CB C 29.761 0.3 1 1049 113 113 GLU CG C 34.383 0.3 1 1050 113 113 GLU H H 9.328 0.02 1 1051 113 113 GLU HA H 4.209 0.02 1 1052 113 113 GLU HB2 H 2.297 0.02 2 1053 113 113 GLU HB3 H 2.297 0.02 2 1054 113 113 GLU HG2 H 2.183 0.02 2 1055 113 113 GLU HG3 H 2.021 0.02 2 1056 113 113 GLU N N 132.157 0.3 1 1057 114 114 VAL C C 172.560 0.3 1 1058 114 114 VAL CA C 59.310 0.3 1 1059 114 114 VAL CB C 31.226 0.3 1 1060 114 114 VAL CG1 C 20.399 0.3 2 1061 114 114 VAL CG2 C 19.496 0.3 2 1062 114 114 VAL H H 8.155 0.02 1 1063 114 114 VAL HA H 4.475 0.02 1 1064 114 114 VAL HB H 1.445 0.02 1 1065 114 114 VAL HG1 H 0.932 0.02 1 1066 114 114 VAL HG2 H 0.778 0.02 1 1067 114 114 VAL N N 126.521 0.3 1 1068 115 115 LEU C C 175.336 0.3 1 1069 115 115 LEU CA C 50.794 0.3 1 1070 115 115 LEU CB C 43.299 0.3 1 1071 115 115 LEU CD1 C 23.835 0.3 2 1072 115 115 LEU CD2 C 22.940 0.3 2 1073 115 115 LEU CG C 26.370 0.3 1 1074 115 115 LEU H H 9.074 0.02 1 1075 115 115 LEU HA H 5.584 0.02 1 1076 115 115 LEU HB2 H 1.286 0.02 2 1077 115 115 LEU HB3 H 1.286 0.02 2 1078 115 115 LEU HD1 H 0.623 0.02 1 1079 115 115 LEU HD2 H 0.623 0.02 1 1080 115 115 LEU HG H 1.362 0.02 1 1081 115 115 LEU N N 128.611 0.3 1 1082 116 116 CYS C C 176.712 0.3 1 1083 116 116 CYS CA C 58.303 0.3 1 1084 116 116 CYS CB C 30.482 0.3 1 1085 116 116 CYS H H 8.603 0.02 1 1086 116 116 CYS HA H 4.311 0.02 1 1087 116 116 CYS HB2 H 3.160 0.02 2 1088 116 116 CYS HB3 H 2.990 0.02 2 1089 116 116 CYS N N 124.954 0.3 1 1090 117 117 ALA C C 176.675 0.3 1 1091 117 117 ALA CA C 52.963 0.3 1 1092 117 117 ALA CB C 17.758 0.3 1 1093 117 117 ALA H H 8.401 0.02 1 1094 117 117 ALA HA H 3.872 0.02 1 1095 117 117 ALA HB H 1.218 0.02 1 1096 117 117 ALA N N 131.616 0.3 1 1097 118 118 ARG C C 176.994 0.3 1 1098 118 118 ARG CA C 57.239 0.3 1 1099 118 118 ARG CB C 29.402 0.3 1 1100 118 118 ARG H H 9.272 0.02 1 1101 118 118 ARG HA H 4.225 0.02 1 1102 118 118 ARG HB2 H 2.050 0.02 2 1103 118 118 ARG HB3 H 2.050 0.02 2 1104 118 118 ARG HD2 H 2.802 0.02 2 1105 118 118 ARG HD3 H 2.703 0.02 2 1106 118 118 ARG HG2 H 1.443 0.02 2 1107 118 118 ARG HG3 H 1.443 0.02 2 1108 118 118 ARG N N 122.520 0.3 1 1109 119 119 CYS C C 175.459 0.3 1 1110 119 119 CYS CA C 56.687 0.3 1 1111 119 119 CYS CB C 32.447 0.3 1 1112 119 119 CYS H H 8.176 0.02 1 1113 119 119 CYS HA H 5.731 0.02 1 1114 119 119 CYS HB2 H 3.655 0.02 2 1115 119 119 CYS HB3 H 2.541 0.02 2 1116 119 119 CYS N N 118.590 0.3 1 1117 120 120 ASP C C 172.388 0.3 1 1118 120 120 ASP CA C 55.142 0.3 1 1119 120 120 ASP CB C 37.462 0.3 1 1120 120 120 ASP H H 8.208 0.02 1 1121 120 120 ASP HA H 4.451 0.02 1 1122 120 120 ASP HB2 H 3.124 0.02 2 1123 120 120 ASP HB3 H 3.050 0.02 2 1124 120 120 ASP N N 118.707 0.3 1 1125 121 121 ALA C C 175.950 0.3 1 1126 121 121 ALA CA C 51.690 0.3 1 1127 121 121 ALA CB C 19.304 0.3 1 1128 121 121 ALA H H 8.532 0.02 1 1129 121 121 ALA HA H 3.877 0.02 1 1130 121 121 ALA HB H 1.342 0.02 1 1131 121 121 ALA N N 123.629 0.3 1 1132 122 122 HIS C C 171.405 0.3 1 1133 122 122 HIS CA C 55.257 0.3 1 1134 122 122 HIS CB C 25.839 0.3 1 1135 122 122 HIS H H 9.502 0.02 1 1136 122 122 HIS HA H 4.234 0.02 1 1137 122 122 HIS HB2 H 3.529 0.02 2 1138 122 122 HIS HB3 H 2.983 0.02 2 1139 122 122 HIS N N 121.625 0.3 1 1140 123 123 LEU C C 176.663 0.3 1 1141 123 123 LEU CA C 53.371 0.3 1 1142 123 123 LEU CB C 42.117 0.3 1 1143 123 123 LEU CD1 C 21.728 0.3 2 1144 123 123 LEU CD2 C 26.269 0.3 2 1145 123 123 LEU CG C 25.152 0.3 1 1146 123 123 LEU H H 7.901 0.02 1 1147 123 123 LEU HA H 4.425 0.02 1 1148 123 123 LEU HB2 H 1.656 0.02 2 1149 123 123 LEU HB3 H 1.313 0.02 2 1150 123 123 LEU HD1 H 0.838 0.02 1 1151 123 123 LEU HD2 H 0.704 0.02 1 1152 123 123 LEU HG H 1.713 0.02 1 1153 123 123 LEU N N 124.553 0.3 1 1154 124 124 GLY C C 169.698 0.3 1 1155 124 124 GLY CA C 44.241 0.3 1 1156 124 124 GLY H H 6.690 0.02 1 1157 124 124 GLY HA2 H 4.788 0.02 2 1158 124 124 GLY HA3 H 3.249 0.02 2 1159 124 124 GLY N N 104.162 0.3 1 1160 125 125 HIS CA C 55.448 0.3 1 1161 125 125 HIS CB C 35.049 0.3 1 1162 125 125 HIS CD2 C 115.261 0.3 1 1163 125 125 HIS CE1 C 135.140 0.3 1 1164 125 125 HIS H H 8.865 0.02 1 1165 125 125 HIS HA H 5.398 0.02 1 1166 125 125 HIS HB2 H 2.627 0.02 2 1167 125 125 HIS HB3 H 2.541 0.02 2 1168 125 125 HIS HD2 H 6.370 0.02 1 1169 125 125 HIS HE1 H 8.330 0.02 1 1170 125 125 HIS N N 123.740 0.3 1 1171 126 126 VAL C C 171.466 0.3 1 1172 126 126 VAL CA C 56.144 0.3 1 1173 126 126 VAL CB C 32.759 0.3 1 1174 126 126 VAL CG1 C 17.625 0.3 2 1175 126 126 VAL CG2 C 18.702 0.3 2 1176 126 126 VAL H H 8.431 0.02 1 1177 126 126 VAL HA H 5.291 0.02 1 1178 126 126 VAL HB H 1.313 0.02 1 1179 126 126 VAL HG1 H 0.594 0.02 1 1180 126 126 VAL HG2 H 0.008 0.02 1 1181 126 126 VAL N N 120.020 0.3 1 1182 127 127 PHE CA C 54.485 0.3 1 1183 127 127 PHE CB C 41.743 0.3 1 1184 127 127 PHE CD1 C 131.130 0.3 3 1185 127 127 PHE CD2 C 131.130 0.3 3 1186 127 127 PHE H H 8.746 0.02 1 1187 127 127 PHE HA H 4.846 0.02 1 1188 127 127 PHE HB2 H 3.229 0.02 2 1189 127 127 PHE HB3 H 2.962 0.02 2 1190 127 127 PHE HD1 H 7.220 0.02 3 1191 127 127 PHE HD2 H 7.220 0.02 3 1192 127 127 PHE N N 129.179 0.3 1 1193 128 128 ASP C C 174.071 0.3 1 1194 128 128 ASP CA C 52.280 0.3 1 1195 128 128 ASP CB C 38.437 0.3 1 1196 128 128 ASP H H 10.138 0.02 1 1197 128 128 ASP HA H 5.091 0.02 1 1198 128 128 ASP HB2 H 2.912 0.02 2 1199 128 128 ASP HB3 H 2.639 0.02 2 1200 128 128 ASP N N 131.668 0.3 1 1201 129 129 ASP C C 176.306 0.3 1 1202 129 129 ASP CA C 50.622 0.3 1 1203 129 129 ASP CB C 38.682 0.3 1 1204 129 129 ASP H H 7.572 0.02 1 1205 129 129 ASP HA H 4.821 0.02 1 1206 129 129 ASP HB2 H 3.104 0.02 2 1207 129 129 ASP HB3 H 2.411 0.02 2 1208 129 129 ASP N N 120.809 0.3 1 1209 130 130 GLY CA C 42.471 0.3 1 1210 130 130 GLY H H 7.354 0.02 1 1211 130 130 GLY HA2 H 4.160 0.02 2 1212 130 130 GLY HA3 H 3.392 0.02 2 1213 130 130 GLY N N 106.913 0.3 1 1214 133 133 PRO CA C 61.489 0.3 1 1215 133 133 PRO CB C 33.236 0.3 1 1216 133 133 PRO CD C 47.898 0.3 1 1217 133 133 PRO CG C 22.746 0.3 1 1218 133 133 PRO HA H 4.383 0.02 1 1219 133 133 PRO HB2 H 2.308 0.02 2 1220 133 133 PRO HB3 H 2.212 0.02 2 1221 133 133 PRO HD2 H 3.133 0.02 2 1222 133 133 PRO HD3 H 2.697 0.02 2 1223 133 133 PRO HG2 H 2.020 0.02 2 1224 133 133 PRO HG3 H 1.790 0.02 2 1225 134 134 THR C C 175.287 0.3 1 1226 134 134 THR CA C 60.955 0.3 1 1227 134 134 THR CB C 68.221 0.3 1 1228 134 134 THR CG2 C 20.657 0.3 1 1229 134 134 THR H H 7.183 0.02 1 1230 134 134 THR HA H 4.413 0.02 1 1231 134 134 THR HB H 4.474 0.02 1 1232 134 134 THR HG2 H 1.530 0.02 1 1233 134 134 THR N N 110.616 0.3 1 1234 135 135 GLY C C 173.186 0.3 1 1235 135 135 GLY CA C 43.679 0.3 1 1236 135 135 GLY H H 8.657 0.02 1 1237 135 135 GLY HA2 H 3.936 0.02 2 1238 135 135 GLY HA3 H 3.339 0.02 2 1239 135 135 GLY N N 112.958 0.3 1 1240 136 136 LYS C C 172.867 0.3 1 1241 136 136 LYS CA C 52.863 0.3 1 1242 136 136 LYS CB C 33.486 0.3 1 1243 136 136 LYS CD C 22.501 0.3 1 1244 136 136 LYS CE C 40.725 0.3 1 1245 136 136 LYS CG C 27.247 0.3 1 1246 136 136 LYS H H 8.209 0.02 1 1247 136 136 LYS HA H 4.945 0.02 1 1248 136 136 LYS HB2 H 2.057 0.02 2 1249 136 136 LYS HB3 H 1.381 0.02 2 1250 136 136 LYS HD2 H 1.167 0.02 2 1251 136 136 LYS HD3 H 0.974 0.02 2 1252 136 136 LYS HE2 H 2.959 0.02 2 1253 136 136 LYS HE3 H 2.959 0.02 2 1254 136 136 LYS HG2 H 1.550 0.02 2 1255 136 136 LYS HG3 H 1.480 0.02 2 1256 136 136 LYS N N 121.238 0.3 1 1257 137 137 ARG C C 173.223 0.3 1 1258 137 137 ARG CA C 52.665 0.3 1 1259 137 137 ARG CB C 32.769 0.3 1 1260 137 137 ARG CD C 41.128 0.3 1 1261 137 137 ARG CG C 22.367 0.3 1 1262 137 137 ARG H H 8.720 0.02 1 1263 137 137 ARG HA H 4.968 0.02 1 1264 137 137 ARG HB2 H 2.412 0.02 2 1265 137 137 ARG HB3 H 2.412 0.02 2 1266 137 137 ARG HD2 H 3.239 0.02 2 1267 137 137 ARG HD3 H 3.239 0.02 2 1268 137 137 ARG HG2 H 1.504 0.02 2 1269 137 137 ARG HG3 H 1.453 0.02 2 1270 137 137 ARG N N 122.072 0.3 1 1271 138 138 TYR C C 172.179 0.3 1 1272 138 138 TYR CA C 57.008 0.3 1 1273 138 138 TYR CB C 35.369 0.3 1 1274 138 138 TYR CD1 C 131.390 0.3 3 1275 138 138 TYR CD2 C 131.390 0.3 3 1276 138 138 TYR CE1 C 116.580 0.3 3 1277 138 138 TYR CE2 C 116.580 0.3 3 1278 138 138 TYR H H 9.870 0.02 1 1279 138 138 TYR HA H 4.425 0.02 1 1280 138 138 TYR HB2 H 3.210 0.02 2 1281 138 138 TYR HB3 H 2.710 0.02 2 1282 138 138 TYR HD1 H 7.000 0.02 3 1283 138 138 TYR HD2 H 7.000 0.02 3 1284 138 138 TYR HE1 H 6.630 0.02 3 1285 138 138 TYR HE2 H 6.630 0.02 3 1286 138 138 TYR N N 129.569 0.3 1 1287 139 139 CYS C C 170.877 0.3 1 1288 139 139 CYS CA C 54.655 0.3 1 1289 139 139 CYS CB C 45.691 0.3 1 1290 139 139 CYS H H 9.346 0.02 1 1291 139 139 CYS HA H 4.511 0.02 1 1292 139 139 CYS HB2 H 3.506 0.02 2 1293 139 139 CYS HB3 H 3.208 0.02 2 1294 139 139 CYS N N 130.530 0.3 1 1295 140 140 MET C C 172.621 0.3 1 1296 140 140 MET CA C 50.597 0.3 1 1297 140 140 MET CB C 35.241 0.3 1 1298 140 140 MET CG C 31.203 0.3 1 1299 140 140 MET H H 8.354 0.02 1 1300 140 140 MET HA H 5.223 0.02 1 1301 140 140 MET HB2 H 1.837 0.02 2 1302 140 140 MET HB3 H 1.564 0.02 2 1303 140 140 MET HG2 H 2.405 0.02 2 1304 140 140 MET HG3 H 2.405 0.02 2 1305 140 140 MET N N 126.111 0.3 1 1306 141 141 ASN C C 175.029 0.3 1 1307 141 141 ASN CA C 51.309 0.3 1 1308 141 141 ASN CB C 40.457 0.3 1 1309 141 141 ASN H H 7.713 0.02 1 1310 141 141 ASN HA H 4.996 0.02 1 1311 141 141 ASN HB2 H 2.629 0.02 2 1312 141 141 ASN HB3 H 2.426 0.02 2 1313 141 141 ASN HD21 H 6.720 0.02 2 1314 141 141 ASN HD22 H 7.510 0.02 2 1315 141 141 ASN N N 116.170 0.3 1 1316 141 141 ASN ND2 N 115.470 0.3 1 1317 142 142 SER C C 175.864 0.3 1 1318 142 142 SER CA C 61.830 0.3 1 1319 142 142 SER CB C 61.974 0.3 1 1320 142 142 SER H H 11.034 0.02 1 1321 142 142 SER HA H 4.277 0.02 1 1322 142 142 SER HB2 H 4.020 0.02 2 1323 142 142 SER HB3 H 4.020 0.02 2 1324 142 142 SER N N 125.792 0.3 1 1325 143 143 ALA C C 175.655 0.3 1 1326 143 143 ALA CA C 51.527 0.3 1 1327 143 143 ALA CB C 17.438 0.3 1 1328 143 143 ALA H H 9.432 0.02 1 1329 143 143 ALA HA H 4.238 0.02 1 1330 143 143 ALA HB H 1.440 0.02 1 1331 143 143 ALA N N 120.464 0.3 1 1332 144 144 ALA C C 174.967 0.3 1 1333 144 144 ALA CA C 49.861 0.3 1 1334 144 144 ALA CB C 18.928 0.3 1 1335 144 144 ALA H H 7.207 0.02 1 1336 144 144 ALA HA H 4.529 0.02 1 1337 144 144 ALA HB H 1.745 0.02 1 1338 144 144 ALA N N 115.572 0.3 1 1339 145 145 LEU C C 173.923 0.3 1 1340 145 145 LEU CA C 51.270 0.3 1 1341 145 145 LEU CB C 45.720 0.3 1 1342 145 145 LEU CD1 C 21.947 0.3 2 1343 145 145 LEU CD2 C 23.743 0.3 2 1344 145 145 LEU CG C 24.495 0.3 1 1345 145 145 LEU H H 8.119 0.02 1 1346 145 145 LEU HA H 5.602 0.02 1 1347 145 145 LEU HB2 H 1.641 0.02 2 1348 145 145 LEU HB3 H 2.364 0.02 2 1349 145 145 LEU HD1 H 0.879 0.02 1 1350 145 145 LEU HD2 H 0.731 0.02 1 1351 145 145 LEU HG H 2.227 0.02 1 1352 145 145 LEU N N 120.100 0.3 1 1353 146 146 LYS C C 173.776 0.3 1 1354 146 146 LYS CA C 53.405 0.3 1 1355 146 146 LYS CB C 34.634 0.3 1 1356 146 146 LYS CD C 27.452 0.3 1 1357 146 146 LYS CE C 40.485 0.3 1 1358 146 146 LYS CG C 22.950 0.3 1 1359 146 146 LYS H H 9.158 0.02 1 1360 146 146 LYS HA H 4.869 0.02 1 1361 146 146 LYS HB2 H 1.735 0.02 2 1362 146 146 LYS HB3 H 1.642 0.02 2 1363 146 146 LYS HD2 H 1.722 0.02 2 1364 146 146 LYS HD3 H 1.722 0.02 2 1365 146 146 LYS HE2 H 3.004 0.02 2 1366 146 146 LYS HE3 H 3.004 0.02 2 1367 146 146 LYS HG2 H 1.312 0.02 2 1368 146 146 LYS HG3 H 1.234 0.02 2 1369 146 146 LYS N N 120.681 0.3 1 1370 147 147 PHE C C 171.835 0.3 1 1371 147 147 PHE CA C 55.484 0.3 1 1372 147 147 PHE CB C 38.378 0.3 1 1373 147 147 PHE CD1 C 130.200 0.3 3 1374 147 147 PHE CD2 C 130.200 0.3 3 1375 147 147 PHE H H 7.760 0.02 1 1376 147 147 PHE HA H 4.284 0.02 1 1377 147 147 PHE HB2 H 2.409 0.02 2 1378 147 147 PHE HB3 H 1.934 0.02 2 1379 147 147 PHE HD1 H 5.870 0.02 3 1380 147 147 PHE HD2 H 5.870 0.02 3 1381 147 147 PHE N N 127.025 0.3 1 1382 148 148 ILE CA C 52.976 0.3 1 1383 148 148 ILE CB C 36.138 0.3 1 1384 148 148 ILE CD1 C 15.917 0.3 1 1385 148 148 ILE CG1 C 25.374 0.3 1 1386 148 148 ILE CG2 C 14.870 0.3 1 1387 148 148 ILE H H 8.527 0.02 1 1388 148 148 ILE HA H 4.211 0.02 1 1389 148 148 ILE HB H 1.735 0.02 1 1390 148 148 ILE HD1 H 0.923 0.02 1 1391 148 148 ILE HG12 H 1.254 0.02 2 1392 148 148 ILE HG13 H 1.440 0.02 2 1393 148 148 ILE HG2 H 0.603 0.02 1 1394 148 148 ILE N N 132.472 0.3 1 1395 149 149 PRO CA C 60.702 0.3 1 1396 149 149 PRO CB C 30.321 0.3 1 1397 149 149 PRO CD C 49.614 0.3 1 1398 149 149 PRO CG C 24.939 0.3 1 1399 149 149 PRO HA H 4.425 0.02 1 1400 149 149 PRO HB2 H 2.594 0.02 2 1401 149 149 PRO HB3 H 2.549 0.02 2 1402 149 149 PRO HD2 H 2.971 0.02 2 1403 149 149 PRO HD3 H 2.907 0.02 2 1404 149 149 PRO HG2 H 2.051 0.02 2 1405 149 149 PRO HG3 H 1.968 0.02 2 1406 150 150 ARG C C 175.704 0.3 1 1407 150 150 ARG CA C 56.558 0.3 1 1408 150 150 ARG CB C 27.696 0.3 1 1409 150 150 ARG CD C 41.923 0.3 1 1410 150 150 ARG CG C 31.240 0.3 1 1411 150 150 ARG H H 8.198 0.02 1 1412 150 150 ARG HA H 4.082 0.02 1 1413 150 150 ARG HB2 H 2.365 0.02 2 1414 150 150 ARG HB3 H 2.311 0.02 2 1415 150 150 ARG HD2 H 3.409 0.02 2 1416 150 150 ARG HD3 H 2.111 0.02 2 1417 150 150 ARG HG2 H 1.278 0.02 2 1418 150 150 ARG HG3 H 1.173 0.02 2 1419 150 150 ARG N N 124.065 0.3 1 1420 151 151 ASP C C 175.385 0.3 1 1421 151 151 ASP CA C 53.185 0.3 1 1422 151 151 ASP CB C 38.002 0.3 1 1423 151 151 ASP H H 8.462 0.02 1 1424 151 151 ASP HA H 4.440 0.02 1 1425 151 151 ASP HB2 H 2.819 0.02 2 1426 151 151 ASP HB3 H 2.663 0.02 2 1427 151 151 ASP N N 114.524 0.3 1 1428 152 152 GLN C C 174.587 0.3 1 1429 152 152 GLN CA C 53.095 0.3 1 1430 152 152 GLN CB C 27.529 0.3 1 1431 152 152 GLN CG C 31.984 0.3 1 1432 152 152 GLN H H 8.140 0.02 1 1433 152 152 GLN HA H 4.405 0.02 1 1434 152 152 GLN HB2 H 2.363 0.02 2 1435 152 152 GLN HB3 H 2.363 0.02 2 1436 152 152 GLN HG2 H 2.304 0.02 2 1437 152 152 GLN HG3 H 2.304 0.02 2 1438 152 152 GLN HE21 H 23.893 0.02 2 1439 152 152 GLN HE22 H 21.366 0.02 2 1440 152 152 GLN N N 118.806 0.3 1 1441 152 152 GLN NE2 N 133.880 0.3 1 1442 153 153 ILE C C 173.665 0.3 1 1443 153 153 ILE CA C 61.978 0.3 1 1444 153 153 ILE CB C 36.740 0.3 1 1445 153 153 ILE CD1 C 13.398 0.3 1 1446 153 153 ILE CG1 C 25.497 0.3 1 1447 153 153 ILE CG2 C 15.373 0.3 1 1448 153 153 ILE H H 7.048 0.02 1 1449 153 153 ILE HA H 3.595 0.02 1 1450 153 153 ILE HB H 1.769 0.02 1 1451 153 153 ILE HD1 H 0.803 0.02 1 1452 153 153 ILE HG12 H 1.617 0.02 2 1453 153 153 ILE HG13 H 1.588 0.02 2 1454 153 153 ILE HG2 H 0.748 0.02 1 1455 153 153 ILE N N 121.495 0.3 1 1456 154 154 GLY CA C 44.286 0.3 1 1457 154 154 GLY H H 7.535 0.02 1 1458 154 154 GLY HA2 H 3.679 0.02 2 1459 154 154 GLY HA3 H 3.679 0.02 2 1460 154 154 GLY N N 119.665 0.3 1 stop_ save_