data_30139 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the catalytic domain of zoocin A ; _BMRB_accession_number 30139 _BMRB_flat_file_name bmr30139.str _Entry_type original _Submission_date 2016-07-15 _Accession_date 2016-07-15 _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 Timkovich R. . . 2 Xing M. . . 3 Simmonds R. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 728 "13C chemical shifts" 575 "15N chemical shifts" 160 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-23 update BMRB 'update entry citation' 2016-10-24 original author 'original release' stop_ _Original_release_date 2016-10-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of the Cys74 to Ala74 Mutant of the Recombinant Catalytic Domain of Zoocin A. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27699884 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xing M. . . 2 Simmonds R. S. . 3 Timkovich R. . . stop_ _Journal_abbreviation Proteins _Journal_volume 85 _Journal_issue 1 _Journal_ASTM PSFGEY _Journal_ISSN 1097-0134 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 177 _Page_last 181 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Zoocin A endopeptidase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'ZINC ION' $entity_ZN 'Unknown ligand' $entity_UNL stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 16853.678 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 159 _Mol_residue_sequence ; MRGSHHHHHHGSATYTRPLD TGNITTGFNGYPGHVGVDYA VPVGTPVRAVANGTVKFAGN GANHPWMLWMAGNAVLIQHA DGMHTGYAHLSKISVSTDST VKQGQIIGYTGATGQVTGPH LHFEMLPANPNWQNGFSGRI DPTGYIANAPVFNGTTPTE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 GLY 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 GLY 12 SER 13 ALA 14 THR 15 TYR 16 THR 17 ARG 18 PRO 19 LEU 20 ASP 21 THR 22 GLY 23 ASN 24 ILE 25 THR 26 THR 27 GLY 28 PHE 29 ASN 30 GLY 31 TYR 32 PRO 33 GLY 34 HIS 35 VAL 36 GLY 37 VAL 38 ASP 39 TYR 40 ALA 41 VAL 42 PRO 43 VAL 44 GLY 45 THR 46 PRO 47 VAL 48 ARG 49 ALA 50 VAL 51 ALA 52 ASN 53 GLY 54 THR 55 VAL 56 LYS 57 PHE 58 ALA 59 GLY 60 ASN 61 GLY 62 ALA 63 ASN 64 HIS 65 PRO 66 TRP 67 MET 68 LEU 69 TRP 70 MET 71 ALA 72 GLY 73 ASN 74 ALA 75 VAL 76 LEU 77 ILE 78 GLN 79 HIS 80 ALA 81 ASP 82 GLY 83 MET 84 HIS 85 THR 86 GLY 87 TYR 88 ALA 89 HIS 90 LEU 91 SER 92 LYS 93 ILE 94 SER 95 VAL 96 SER 97 THR 98 ASP 99 SER 100 THR 101 VAL 102 LYS 103 GLN 104 GLY 105 GLN 106 ILE 107 ILE 108 GLY 109 TYR 110 THR 111 GLY 112 ALA 113 THR 114 GLY 115 GLN 116 VAL 117 THR 118 GLY 119 PRO 120 HIS 121 LEU 122 HIS 123 PHE 124 GLU 125 MET 126 LEU 127 PRO 128 ALA 129 ASN 130 PRO 131 ASN 132 TRP 133 GLN 134 ASN 135 GLY 136 PHE 137 SER 138 GLY 139 ARG 140 ILE 141 ASP 142 PRO 143 THR 144 GLY 145 TYR 146 ILE 147 ALA 148 ASN 149 ALA 150 PRO 151 VAL 152 PHE 153 ASN 154 GLY 155 THR 156 THR 157 PRO 158 THR 159 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_UNL _Saveframe_category ligand _Mol_type non-polymer _Name_common entity_UNL _Molecular_mass 0.000 _Details . _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 _Gene_mnemonic $entity_1 'Streptococcus equi' 40041 Bacteria . Streptococcus equi zooA 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10 mM potassium phosphate, 0.1 mM sodium azide, 1.1 mM [U-95% 13C; U-90% 15N] Protein, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.1 mM '[U-95% 13C; U-90% 15N]' 'potassium phosphate' 10 mM 'natural abundance' 'sodium azide' 0.1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '10 mM potassium phosphate, 0.1 mM sodium azide, 0.5 mM [U-95% 13C; U-90% 15N] protein, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 10 mM 'natural abundance' $entity_1 0.5 mM '[U-95% 13C; U-90% 15N]' 'sodium azide' 0.1 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '10 mM potassium phosphate, 0.1 mM sodium azide, 1.0 mM [U-90% 15N] protein, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 10 mM 'natural abundance' $entity_1 1.0 mM '[U-90% 15N]' 'sodium azide' 0.1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'DEEPVIEW/SWISS-PDB VIEWER' _Version . loop_ _Task 'structure solution' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRDRAW _Version . loop_ _Task 'structure solution' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRPIPE _Version . loop_ _Task 'structure solution' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name NMRVIEW _Version . loop_ _Task 'structure solution' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name PROCHECKNMR _Version . loop_ _Task 'structure solution' stop_ _Details . save_ save_software_7 _Saveframe_category software _Name TALOS+ _Version . loop_ _Task 'structure solution' stop_ _Details . save_ save_software_8 _Saveframe_category software _Name TOPSPIN _Version 1.2 loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 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_1 save_ save_3D_CCC-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCC-TOCSY' _Sample_label $sample_1 save_ save_3D_HCC-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCC-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNHA_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_CCC-TOCSY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCC-TOCSY' _Sample_label $sample_2 save_ save_3D_HCC-TOCSY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCC-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_HN(CA)CO_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_26 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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' 0.02 . M pH 5.6 . pH pressure 1.0 . atm temperature 297 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.02 . M pH 5.6 . pH pressure 1 . atm temperature 297 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.02 . M pH 5.6 . pH pressure 1 . atm temperature 297 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 na indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 na direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 na indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D HNHA' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D CCC-TOCSY' '3D HCC-TOCSY' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ARG HA H 4.37 0.03 1 2 2 2 ARG HB2 H 1.83 0.03 2 3 2 2 ARG HB3 H 1.79 0.03 2 4 2 2 ARG HG2 H 1.65 0.03 2 5 2 2 ARG HD2 H 3.17 0.03 2 6 2 2 ARG C C 176.51 0.1 1 7 2 2 ARG CA C 56.34 0.5 1 8 2 2 ARG CB C 30.66 0.5 1 9 2 2 ARG CG C 27.38 0.5 1 10 2 2 ARG CD C 43.45 0.5 1 11 3 3 GLY H H 8.65 0.03 1 12 3 3 GLY C C 173.99 0.1 1 13 3 3 GLY CA C 45.18 0.5 1 14 3 3 GLY N N 111.14 0.1 1 15 10 10 HIS HA H 4.61 0.03 1 16 10 10 HIS HB2 H 3.12 0.03 2 17 10 10 HIS HB3 H 3.01 0.03 2 18 10 10 HIS C C 175.34 0.1 1 19 10 10 HIS CA C 56.03 0.5 1 20 10 10 HIS CB C 30.14 0.5 1 21 11 11 GLY H H 8.45 0.03 1 22 11 11 GLY HA2 H 3.96 0.03 2 23 11 11 GLY C C 173.94 0.1 1 24 11 11 GLY CA C 45.22 0.5 1 25 11 11 GLY N N 110.61 0.25 1 26 12 12 SER H H 8.27 0.03 1 27 12 12 SER HA H 4.44 0.03 1 28 12 12 SER HB2 H 3.83 0.03 2 29 12 12 SER HB3 H 3.78 0.03 2 30 12 12 SER C C 173.93 0.1 1 31 12 12 SER CA C 58.32 0.5 1 32 12 12 SER CB C 64.14 0.5 1 33 12 12 SER N N 115.84 0.25 1 34 13 13 ALA H H 8.45 0.03 1 35 13 13 ALA HA H 4.41 0.03 1 36 13 13 ALA HB H 1.29 0.03 1 37 13 13 ALA C C 177.50 0.1 1 38 13 13 ALA CA C 52.03 0.5 1 39 13 13 ALA CB C 19.70 0.5 1 40 13 13 ALA N N 126.10 0.25 1 41 14 14 THR H H 8.27 0.03 1 42 14 14 THR HA H 4.00 0.03 1 43 14 14 THR HB H 3.91 0.03 1 44 14 14 THR HG2 H 0.87 0.03 1 45 14 14 THR C C 174.05 0.1 1 46 14 14 THR CA C 63.55 0.5 1 47 14 14 THR CB C 69.51 0.5 1 48 14 14 THR CG2 C 21.48 0.5 1 49 14 14 THR N N 116.71 0.25 1 50 15 15 TYR H H 7.75 0.03 1 51 15 15 TYR HA H 5.20 0.03 1 52 15 15 TYR HB2 H 2.80 0.03 1 53 15 15 TYR HB3 H 2.89 0.03 1 54 15 15 TYR HD1 H 6.87 0.03 3 55 15 15 TYR C C 176.18 0.1 1 56 15 15 TYR CA C 55.72 0.5 1 57 15 15 TYR CB C 40.30 0.5 1 58 15 15 TYR N N 118.11 0.25 1 59 16 16 THR H H 8.52 0.03 1 60 16 16 THR HA H 4.25 0.03 1 61 16 16 THR HB H 3.87 0.03 1 62 16 16 THR HG2 H 1.15 0.03 1 63 16 16 THR C C 174.23 0.1 1 64 16 16 THR CA C 60.14 0.5 1 65 16 16 THR CB C 70.17 0.5 1 66 16 16 THR CG2 C 21.20 0.5 1 67 16 16 THR N N 112.24 0.25 1 68 17 17 ARG H H 8.06 0.03 1 69 17 17 ARG HA H 4.48 0.03 1 70 17 17 ARG HB2 H 1.60 0.03 2 71 17 17 ARG HB3 H 1.89 0.03 2 72 17 17 ARG HG2 H 1.10 0.03 2 73 17 17 ARG HD2 H 3.20 0.03 2 74 17 17 ARG HD3 H 3.30 0.03 2 75 17 17 ARG HE H 7.30 0.03 1 76 17 17 ARG CA C 55.86 0.5 1 77 17 17 ARG CB C 31.64 0.5 1 78 17 17 ARG CG C 29.39 0.5 1 79 17 17 ARG CD C 44.28 0.5 1 80 17 17 ARG N N 116.83 0.25 1 81 17 17 ARG NE N 84.80 0.25 1 82 18 18 PRO HA H 4.14 0.03 1 83 18 18 PRO HB2 H 0.63 0.03 1 84 18 18 PRO HB3 H 1.93 0.03 1 85 18 18 PRO HG2 H 1.54 0.03 2 86 18 18 PRO HD2 H 3.40 0.03 2 87 18 18 PRO HD3 H 3.15 0.03 2 88 18 18 PRO C C 173.90 0.1 1 89 18 18 PRO CA C 63.82 0.5 1 90 18 18 PRO CB C 31.61 0.5 1 91 18 18 PRO CG C 27.16 0.5 1 92 18 18 PRO CD C 50.40 0.5 1 93 19 19 LEU H H 6.24 0.03 1 94 19 19 LEU HA H 4.72 0.03 1 95 19 19 LEU HB2 H 1.11 0.03 1 96 19 19 LEU HB3 H 1.61 0.03 1 97 19 19 LEU HG H 0.48 0.03 1 98 19 19 LEU HD1 H 1.02 0.03 1 99 19 19 LEU HD2 H 0.92 0.03 1 100 19 19 LEU C C 177.25 0.1 1 101 19 19 LEU CA C 52.20 0.5 1 102 19 19 LEU CB C 46.82 0.5 1 103 19 19 LEU CG C 28.17 0.5 1 104 19 19 LEU CD1 C 26.40 0.5 1 105 19 19 LEU CD2 C 25.70 0.5 1 106 19 19 LEU N N 112.81 0.25 1 107 20 20 ASP H H 9.35 0.03 1 108 20 20 ASP HA H 4.49 0.03 1 109 20 20 ASP HB2 H 2.67 0.03 1 110 20 20 ASP HB3 H 2.86 0.03 1 111 20 20 ASP C C 175.71 0.1 1 112 20 20 ASP CA C 56.33 0.5 1 113 20 20 ASP CB C 40.06 0.5 1 114 20 20 ASP N N 122.95 0.25 1 115 21 21 THR H H 7.53 0.03 1 116 21 21 THR HA H 4.51 0.03 1 117 21 21 THR HB H 4.16 0.03 1 118 21 21 THR HG2 H 1.10 0.03 1 119 21 21 THR C C 173.07 0.1 1 120 21 21 THR CA C 59.81 0.5 1 121 21 21 THR CB C 70.85 0.5 1 122 21 21 THR CG2 C 24.00 0.5 1 123 21 21 THR N N 109.76 0.25 1 124 22 22 GLY H H 8.01 0.03 1 125 22 22 GLY HA2 H 4.26 0.03 2 126 22 22 GLY HA3 H 3.86 0.03 2 127 22 22 GLY C C 173.28 0.1 1 128 22 22 GLY CA C 44.30 0.5 1 129 22 22 GLY N N 107.10 0.25 1 130 23 23 ASN H H 8.61 0.03 1 131 23 23 ASN HA H 5.06 0.03 1 132 23 23 ASN HB2 H 2.77 0.03 2 133 23 23 ASN HB3 H 2.60 0.03 2 134 23 23 ASN HD21 H 7.61 0.03 1 135 23 23 ASN HD22 H 7.05 0.03 1 136 23 23 ASN C C 174.11 0.1 1 137 23 23 ASN CA C 51.64 0.5 1 138 23 23 ASN CB C 41.92 0.5 1 139 23 23 ASN CG C 177.08 0.1 1 140 23 23 ASN N N 119.50 0.25 1 141 23 23 ASN ND2 N 113.70 0.25 1 142 24 24 ILE H H 8.44 0.03 1 143 24 24 ILE HA H 3.60 0.03 1 144 24 24 ILE HB H 1.45 0.03 1 145 24 24 ILE HG12 H -0.28 0.03 1 146 24 24 ILE HG13 H -0.13 0.03 1 147 24 24 ILE HG2 H 0.75 0.03 1 148 24 24 ILE HD1 H 0.80 0.03 1 149 24 24 ILE C C 177.38 0.1 1 150 24 24 ILE CA C 62.96 0.5 1 151 24 24 ILE CB C 37.77 0.5 1 152 24 24 ILE CG1 C 28.85 0.5 1 153 24 24 ILE CG2 C 17.00 0.5 1 154 24 24 ILE CD1 C 13.30 0.5 1 155 24 24 ILE N N 120.62 0.25 1 156 25 25 THR H H 9.19 0.03 1 157 25 25 THR HA H 4.41 0.03 1 158 25 25 THR HB H 3.65 0.03 1 159 25 25 THR HG2 H 0.70 0.03 1 160 25 25 THR C C 176.32 0.1 1 161 25 25 THR CA C 62.48 0.5 1 162 25 25 THR CB C 69.20 0.5 1 163 25 25 THR CG2 C 16.60 0.5 1 164 25 25 THR N N 121.81 0.25 1 165 26 26 THR H H 7.31 0.03 1 166 26 26 THR HA H 4.44 0.03 1 167 26 26 THR HB H 4.05 0.03 1 168 26 26 THR HG2 H 1.25 0.03 1 169 26 26 THR C C 174.39 0.1 1 170 26 26 THR CA C 63.29 0.5 1 171 26 26 THR CB C 70.80 0.5 1 172 26 26 THR CG2 C 20.33 0.5 1 173 26 26 THR N N 117.50 0.25 1 174 27 27 GLY H H 9.31 0.03 1 175 27 27 GLY HA2 H 4.29 0.03 2 176 27 27 GLY HA3 H 3.93 0.03 2 177 27 27 GLY C C 174.91 0.1 1 178 27 27 GLY CA C 44.06 0.5 1 179 27 27 GLY N N 114.97 0.25 1 180 28 28 PHE H H 9.39 0.03 1 181 28 28 PHE HA H 4.52 0.03 1 182 28 28 PHE HB2 H 2.62 0.03 2 183 28 28 PHE HB3 H 2.50 0.03 2 184 28 28 PHE HD1 H 6.69 0.03 3 185 28 28 PHE HE1 H 6.41 0.03 3 186 28 28 PHE C C 178.33 0.1 1 187 28 28 PHE CA C 59.52 0.5 1 188 28 28 PHE CB C 39.66 0.5 1 189 28 28 PHE N N 130.09 0.25 1 190 29 29 ASN H H 8.87 0.03 1 191 29 29 ASN HA H 4.50 0.03 1 192 29 29 ASN HB2 H 1.92 0.03 1 193 29 29 ASN HB3 H 3.32 0.03 1 194 29 29 ASN HD21 H 7.78 0.03 1 195 29 29 ASN HD22 H 6.80 0.03 1 196 29 29 ASN C C 176.65 0.1 1 197 29 29 ASN CA C 54.57 0.5 1 198 29 29 ASN CB C 39.31 0.5 1 199 29 29 ASN CG C 177.01 0.1 1 200 29 29 ASN N N 126.62 0.25 1 201 29 29 ASN ND2 N 109.80 0.25 1 202 30 30 GLY H H 8.28 0.03 1 203 30 30 GLY HA2 H 3.70 0.03 2 204 30 30 GLY HA3 H 3.48 0.03 2 205 30 30 GLY C C 176.32 0.1 1 206 30 30 GLY CA C 46.85 0.5 1 207 30 30 GLY N N 105.73 0.25 1 208 31 31 TYR H H 7.20 0.03 1 209 31 31 TYR HA H 4.89 0.03 1 210 31 31 TYR HB2 H 3.17 0.03 2 211 31 31 TYR HB3 H 2.81 0.03 2 212 31 31 TYR HD1 H 6.54 0.03 3 213 31 31 TYR C C 172.92 0.1 1 214 31 31 TYR CA C 55.14 0.5 1 215 31 31 TYR CB C 37.86 0.5 1 216 31 31 TYR N N 113.90 0.25 1 217 32 32 PRO HA H 4.54 0.03 1 218 32 32 PRO HB2 H 2.23 0.03 2 219 32 32 PRO HB3 H 2.02 0.03 2 220 32 32 PRO HG2 H 1.98 0.03 2 221 32 32 PRO HD2 H 3.72 0.03 2 222 32 32 PRO C C 177.44 0.1 1 223 32 32 PRO CA C 64.39 0.5 1 224 32 32 PRO CB C 31.67 0.5 1 225 32 32 PRO CG C 27.80 0.5 1 226 32 32 PRO CD C 50.50 0.5 1 227 33 33 GLY H H 8.87 0.03 1 228 33 33 GLY HA2 H 4.19 0.03 2 229 33 33 GLY HA3 H 3.42 0.03 2 230 33 33 GLY C C 174.90 0.1 1 231 33 33 GLY CA C 45.03 0.5 1 232 33 33 GLY N N 113.07 0.25 1 233 34 34 HIS H H 8.03 0.03 1 234 34 34 HIS HA H 4.49 0.03 1 235 34 34 HIS HB2 H 3.65 0.03 2 236 34 34 HIS HB3 H 3.24 0.03 2 237 34 34 HIS HD2 H 7.19 0.03 1 238 34 34 HIS HE1 H 7.35 0.03 1 239 34 34 HIS C C 177.64 0.1 1 240 34 34 HIS CA C 56.56 0.5 1 241 34 34 HIS CB C 27.88 0.5 1 242 34 34 HIS N N 118.59 0.25 1 243 35 35 VAL H H 8.29 0.03 1 244 35 35 VAL HA H 4.06 0.03 1 245 35 35 VAL HB H 2.44 0.03 1 246 35 35 VAL HG1 H 0.70 0.03 1 247 35 35 VAL HG2 H 1.10 0.03 1 248 35 35 VAL C C 175.34 0.1 1 249 35 35 VAL CA C 62.78 0.5 1 250 35 35 VAL CB C 32.62 0.5 1 251 35 35 VAL CG1 C 18.80 0.5 1 252 35 35 VAL CG2 C 22.27 0.5 1 253 35 35 VAL N N 121.38 0.25 1 254 36 36 GLY H H 5.60 0.03 1 255 36 36 GLY HA2 H 4.39 0.03 2 256 36 36 GLY HA3 H 3.44 0.03 2 257 36 36 GLY C C 169.64 0.1 1 258 36 36 GLY CA C 45.00 0.5 1 259 36 36 GLY N N 106.73 0.25 1 260 37 37 VAL H H 8.98 0.03 1 261 37 37 VAL HA H 4.90 0.03 1 262 37 37 VAL HB H 2.03 0.03 1 263 37 37 VAL HG1 H 0.97 0.03 1 264 37 37 VAL HG2 H 0.73 0.03 1 265 37 37 VAL C C 173.48 0.1 1 266 37 37 VAL CA C 58.86 0.5 1 267 37 37 VAL CB C 34.44 0.5 1 268 37 37 VAL CG1 C 22.97 0.5 1 269 37 37 VAL CG2 C 19.03 0.5 1 270 37 37 VAL N N 110.92 0.25 1 271 38 38 ASP H H 9.00 0.03 1 272 38 38 ASP HA H 6.67 0.03 1 273 38 38 ASP HB2 H 2.52 0.03 2 274 38 38 ASP HB3 H 2.72 0.03 2 275 38 38 ASP C C 175.17 0.1 1 276 38 38 ASP CA C 51.57 0.5 1 277 38 38 ASP CB C 44.05 0.5 1 278 38 38 ASP N N 119.67 0.25 1 279 39 39 TYR H H 9.09 0.03 1 280 39 39 TYR HA H 5.24 0.03 1 281 39 39 TYR HB2 H 2.59 0.03 2 282 39 39 TYR HB3 H 3.07 0.03 2 283 39 39 TYR HD1 H 6.70 0.03 3 284 39 39 TYR C C 176.10 0.1 1 285 39 39 TYR CA C 55.60 0.5 1 286 39 39 TYR CB C 41.17 0.5 1 287 39 39 TYR N N 118.40 0.25 1 288 40 40 ALA H H 8.45 0.03 1 289 40 40 ALA HA H 4.69 0.03 1 290 40 40 ALA HB H 1.49 0.03 1 291 40 40 ALA C C 175.38 0.1 1 292 40 40 ALA CA C 53.43 0.5 1 293 40 40 ALA CB C 17.71 0.5 1 294 40 40 ALA N N 129.38 0.25 1 295 41 41 VAL H H 7.26 0.03 1 296 41 41 VAL HA H 4.86 0.03 1 297 41 41 VAL HB H 2.00 0.03 1 298 41 41 VAL HG1 H 1.00 0.03 1 299 41 41 VAL HG2 H 1.49 0.03 1 300 41 41 VAL C C 172.52 0.1 1 301 41 41 VAL CA C 58.22 0.5 1 302 41 41 VAL CB C 33.79 0.5 1 303 41 41 VAL CG1 C 23.00 0.5 1 304 41 41 VAL CG2 C 17.64 0.5 1 305 41 41 VAL N N 120.23 0.25 1 306 42 42 PRO HA H 4.44 0.03 1 307 42 42 PRO HB2 H 1.82 0.03 2 308 42 42 PRO HB3 H 1.76 0.03 2 309 42 42 PRO HG2 H 2.25 0.03 2 310 42 42 PRO HD2 H 3.82 0.03 2 311 42 42 PRO HD3 H 3.78 0.03 2 312 42 42 PRO C C 176.85 0.1 1 313 42 42 PRO CA C 61.92 0.5 1 314 42 42 PRO CB C 32.50 0.5 1 315 42 42 PRO CG C 27.80 0.5 1 316 42 42 PRO CD C 50.50 0.5 1 317 43 43 VAL H H 8.56 0.03 1 318 43 43 VAL HA H 3.77 0.03 1 319 43 43 VAL HB H 2.03 0.03 1 320 43 43 VAL HG1 H 1.15 0.03 1 321 43 43 VAL HG2 H 1.09 0.03 1 322 43 43 VAL C C 177.22 0.1 1 323 43 43 VAL CA C 64.38 0.5 1 324 43 43 VAL CB C 31.84 0.5 1 325 43 43 VAL CG1 C 22.03 0.5 1 326 43 43 VAL CG2 C 21.10 0.5 1 327 43 43 VAL N N 121.13 0.25 1 328 44 44 GLY H H 8.79 0.03 1 329 44 44 GLY HA2 H 3.59 0.03 1 330 44 44 GLY HA3 H 4.45 0.03 1 331 44 44 GLY C C 174.20 0.1 1 332 44 44 GLY CA C 44.94 0.5 1 333 44 44 GLY N N 113.05 0.25 1 334 45 45 THR H H 8.37 0.03 1 335 45 45 THR HA H 4.57 0.03 1 336 45 45 THR HB H 4.59 0.03 1 337 45 45 THR HG2 H 1.38 0.03 1 338 45 45 THR C C 173.14 0.1 1 339 45 45 THR CA C 62.76 0.5 1 340 45 45 THR CB C 69.19 0.5 1 341 45 45 THR CG2 C 21.53 0.5 1 342 45 45 THR N N 122.97 0.25 1 343 46 46 PRO HA H 4.10 0.03 1 344 46 46 PRO HB2 H 2.10 0.03 2 345 46 46 PRO HB3 H 1.76 0.03 2 346 46 46 PRO HG2 H 2.30 0.03 2 347 46 46 PRO HG3 H 2.17 0.03 2 348 46 46 PRO HD2 H 4.40 0.03 2 349 46 46 PRO HD3 H 3.80 0.03 2 350 46 46 PRO C C 174.32 0.1 1 351 46 46 PRO CA C 64.23 0.5 1 352 46 46 PRO CB C 32.20 0.5 1 353 46 46 PRO CG C 28.00 0.5 1 354 46 46 PRO CD C 51.70 0.5 1 355 47 47 VAL H H 8.25 0.03 1 356 47 47 VAL HA H 4.41 0.03 1 357 47 47 VAL HB H 1.35 0.03 1 358 47 47 VAL HG1 H 0.88 0.03 1 359 47 47 VAL HG2 H 0.92 0.03 1 360 47 47 VAL C C 174.38 0.1 1 361 47 47 VAL CA C 60.51 0.5 1 362 47 47 VAL CB C 33.58 0.5 1 363 47 47 VAL CG1 C 24.57 0.5 1 364 47 47 VAL CG2 C 24.34 0.5 1 365 47 47 VAL N N 122.38 0.25 1 366 48 48 ARG H H 9.29 0.03 1 367 48 48 ARG HA H 4.81 0.03 1 368 48 48 ARG HB2 H 0.85 0.03 2 369 48 48 ARG HG2 H 1.05 0.03 2 370 48 48 ARG HG3 H 1.17 0.03 2 371 48 48 ARG HD2 H 2.95 0.03 2 372 48 48 ARG HE H 9.42 0.03 1 373 48 48 ARG C C 175.71 0.1 1 374 48 48 ARG CA C 53.44 0.5 1 375 48 48 ARG CB C 33.97 0.5 1 376 48 48 ARG CG C 28.53 0.5 1 377 48 48 ARG CD C 43.07 0.5 1 378 48 48 ARG N N 125.33 0.25 1 379 48 48 ARG NE N 86.50 0.25 1 380 49 49 ALA H H 8.11 0.03 1 381 49 49 ALA HA H 3.93 0.03 1 382 49 49 ALA HB H 1.20 0.03 1 383 49 49 ALA C C 182.82 0.1 1 384 49 49 ALA CA C 52.22 0.5 1 385 49 49 ALA CB C 18.31 0.5 1 386 49 49 ALA N N 119.48 0.25 1 387 50 50 VAL H H 7.53 0.03 1 388 50 50 VAL HA H 4.17 0.03 1 389 50 50 VAL HB H 2.90 0.03 1 390 50 50 VAL HG1 H 0.80 0.03 1 391 50 50 VAL HG2 H 1.20 0.03 1 392 50 50 VAL C C 174.45 0.1 1 393 50 50 VAL CA C 62.71 0.5 1 394 50 50 VAL CB C 31.82 0.5 1 395 50 50 VAL CG1 C 19.62 0.5 1 396 50 50 VAL CG2 C 23.12 0.5 1 397 50 50 VAL N N 115.97 0.25 1 398 51 51 ALA H H 7.45 0.03 1 399 51 51 ALA HA H 4.26 0.03 1 400 51 51 ALA HB H 1.14 0.03 1 401 51 51 ALA C C 174.80 0.1 1 402 51 51 ALA CA C 51.32 0.5 1 403 51 51 ALA CB C 21.22 0.5 1 404 51 51 ALA N N 117.02 0.25 1 405 52 52 ASN H H 9.32 0.03 1 406 52 52 ASN HA H 4.70 0.03 1 407 52 52 ASN HB2 H 3.16 0.03 1 408 52 52 ASN HB3 H 2.86 0.03 1 409 52 52 ASN HD21 H 7.70 0.03 1 410 52 52 ASN HD22 H 7.00 0.03 1 411 52 52 ASN C C 178.11 0.1 1 412 52 52 ASN CA C 53.13 0.5 1 413 52 52 ASN CB C 38.26 0.5 1 414 52 52 ASN CG C 176.26 0.1 1 415 52 52 ASN N N 117.35 0.25 1 416 52 52 ASN ND2 N 111.70 0.25 1 417 53 53 GLY H H 8.88 0.03 1 418 53 53 GLY HA2 H 4.34 0.03 2 419 53 53 GLY HA3 H 3.86 0.03 2 420 53 53 GLY C C 170.50 0.1 1 421 53 53 GLY CA C 47.38 0.5 1 422 53 53 GLY N N 111.65 0.25 1 423 54 54 THR H H 8.56 0.03 1 424 54 54 THR HA H 4.86 0.03 1 425 54 54 THR HB H 3.87 0.03 1 426 54 54 THR HG2 H 1.09 0.03 1 427 54 54 THR C C 173.68 0.1 1 428 54 54 THR CA C 61.02 0.5 1 429 54 54 THR CB C 70.96 0.5 1 430 54 54 THR CG2 C 21.30 0.5 1 431 54 54 THR N N 116.70 0.1 1 432 55 55 VAL H H 9.37 0.03 1 433 55 55 VAL HA H 3.96 0.03 1 434 55 55 VAL HB H 2.37 0.03 1 435 55 55 VAL HG1 H 0.68 0.03 1 436 55 55 VAL HG2 H 0.73 0.03 1 437 55 55 VAL C C 175.23 0.1 1 438 55 55 VAL CA C 63.46 0.5 1 439 55 55 VAL CB C 30.93 0.5 1 440 55 55 VAL CG1 C 23.30 0.5 1 441 55 55 VAL CG2 C 22.50 0.5 1 442 55 55 VAL N N 127.32 0.25 1 443 56 56 LYS H H 8.96 0.03 1 444 56 56 LYS HA H 4.45 0.03 1 445 56 56 LYS HB2 H 1.55 0.03 2 446 56 56 LYS HG2 H 1.60 0.03 2 447 56 56 LYS HD2 H 1.65 0.03 2 448 56 56 LYS HE2 H 2.80 0.03 2 449 56 56 LYS C C 176.82 0.1 1 450 56 56 LYS CA C 55.62 0.5 1 451 56 56 LYS CB C 32.36 0.5 1 452 56 56 LYS CG C 24.88 0.5 1 453 56 56 LYS CD C 28.00 0.5 1 454 56 56 LYS CE C 41.42 0.5 1 455 56 56 LYS N N 132.95 0.25 1 456 57 57 PHE H H 7.90 0.03 1 457 57 57 PHE HA H 4.52 0.03 1 458 57 57 PHE HB2 H 3.21 0.03 2 459 57 57 PHE HB3 H 2.08 0.03 2 460 57 57 PHE HD1 H 7.26 0.03 3 461 57 57 PHE C C 171.64 0.1 1 462 57 57 PHE CA C 58.94 0.5 1 463 57 57 PHE CB C 43.23 0.5 1 464 57 57 PHE N N 116.51 0.25 1 465 58 58 ALA H H 6.88 0.03 1 466 58 58 ALA HA H 4.79 0.03 1 467 58 58 ALA HB H 1.05 0.03 1 468 58 58 ALA C C 174.68 0.1 1 469 58 58 ALA CA C 50.79 0.5 1 470 58 58 ALA CB C 21.69 0.5 1 471 58 58 ALA N N 130.13 0.25 1 472 59 59 GLY H H 8.26 0.03 1 473 59 59 GLY HA2 H 3.97 0.03 2 474 59 59 GLY HA3 H 3.70 0.03 2 475 59 59 GLY C C 171.01 0.1 1 476 59 59 GLY CA C 44.91 0.5 1 477 59 59 GLY N N 111.37 0.25 1 478 60 60 ASN H H 9.02 0.03 1 479 60 60 ASN HA H 4.79 0.03 1 480 60 60 ASN HB2 H 2.94 0.03 2 481 60 60 ASN HB3 H 2.92 0.03 2 482 60 60 ASN HD21 H 7.80 0.03 1 483 60 60 ASN HD22 H 7.20 0.03 1 484 60 60 ASN C C 177.37 0.1 1 485 60 60 ASN CA C 54.00 0.5 1 486 60 60 ASN CB C 39.66 0.5 1 487 60 60 ASN CG C 177.20 0.1 1 488 60 60 ASN N N 121.01 0.25 1 489 60 60 ASN ND2 N 111.90 0.25 1 490 61 61 GLY H H 9.69 0.03 1 491 61 61 GLY HA2 H 3.85 0.03 2 492 61 61 GLY HA3 H 3.65 0.03 2 493 61 61 GLY C C 173.23 0.1 1 494 61 61 GLY CA C 47.63 0.5 1 495 61 61 GLY N N 115.64 0.25 1 496 62 62 ALA H H 8.32 0.03 1 497 62 62 ALA HA H 3.98 0.03 1 498 62 62 ALA HB H 1.40 0.03 1 499 62 62 ALA C C 178.60 0.1 1 500 62 62 ALA CA C 54.43 0.5 1 501 62 62 ALA CB C 18.90 0.5 1 502 62 62 ALA N N 118.73 0.25 1 503 63 63 ASN H H 8.47 0.03 1 504 63 63 ASN HA H 4.76 0.03 1 505 63 63 ASN HB2 H 2.97 0.03 1 506 63 63 ASN HB3 H 3.33 0.03 1 507 63 63 ASN HD21 H 7.72 0.03 1 508 63 63 ASN HD22 H 7.16 0.03 1 509 63 63 ASN C C 173.44 0.1 1 510 63 63 ASN CA C 52.84 0.5 1 511 63 63 ASN CB C 39.33 0.5 1 512 63 63 ASN CG C 177.33 0.1 1 513 63 63 ASN N N 112.00 0.25 1 514 63 63 ASN ND2 N 111.90 0.25 1 515 64 64 HIS H H 7.55 0.03 1 516 64 64 HIS HA H 4.46 0.03 1 517 64 64 HIS HB2 H 0.71 0.03 1 518 64 64 HIS HB3 H 1.90 0.03 1 519 64 64 HIS HD2 H 6.60 0.03 9 520 64 64 HIS C C 174.67 0.1 1 521 64 64 HIS CA C 55.03 0.5 1 522 64 64 HIS CB C 33.11 0.5 1 523 64 64 HIS N N 121.99 0.25 1 524 65 65 PRO HA H 4.24 0.03 1 525 65 65 PRO HB2 H 2.15 0.03 2 526 65 65 PRO HB3 H 1.80 0.03 2 527 65 65 PRO HG2 H 1.65 0.03 2 528 65 65 PRO HG3 H 1.35 0.03 2 529 65 65 PRO HD2 H 1.85 0.03 1 530 65 65 PRO HD3 H 3.15 0.03 1 531 65 65 PRO C C 177.62 0.1 1 532 65 65 PRO CA C 64.22 0.5 1 533 65 65 PRO CB C 32.05 0.5 1 534 65 65 PRO CG C 27.00 0.5 1 535 65 65 PRO CD C 50.50 0.5 1 536 66 66 TRP H H 10.47 0.03 1 537 66 66 TRP HA H 4.82 0.03 1 538 66 66 TRP HB2 H 3.25 0.03 2 539 66 66 TRP HB3 H 3.30 0.03 2 540 66 66 TRP HD1 H 6.60 0.03 1 541 66 66 TRP HE1 H 10.20 0.03 1 542 66 66 TRP HZ2 H 7.73 0.03 1 543 66 66 TRP C C 176.64 0.1 1 544 66 66 TRP CA C 55.87 0.5 1 545 66 66 TRP CB C 29.03 0.5 1 546 66 66 TRP N N 121.34 0.25 1 547 66 66 TRP NE1 N 129.31 0.25 1 548 67 67 MET H H 7.97 0.03 1 549 67 67 MET HA H 4.76 0.03 1 550 67 67 MET HB2 H 2.19 0.03 2 551 67 67 MET HG2 H 2.32 0.03 9 552 67 67 MET HE H 2.07 0.03 1 553 67 67 MET C C 174.11 0.1 1 554 67 67 MET CA C 55.01 0.5 1 555 67 67 MET CB C 34.38 0.5 1 556 67 67 MET CG C 32.42 0.5 1 557 67 67 MET CE C 15.84 0.5 9 558 67 67 MET N N 118.26 0.25 1 559 68 68 LEU H H 7.42 0.03 1 560 68 68 LEU HA H 4.74 0.03 1 561 68 68 LEU HB2 H 1.44 0.03 2 562 68 68 LEU HB3 H 1.35 0.03 2 563 68 68 LEU HG H 0.82 0.03 1 564 68 68 LEU HD1 H 0.10 0.03 1 565 68 68 LEU HD2 H 0.45 0.03 1 566 68 68 LEU C C 174.24 0.1 1 567 68 68 LEU CA C 54.72 0.5 1 568 68 68 LEU CB C 43.50 0.5 1 569 68 68 LEU CG C 25.50 0.5 1 570 68 68 LEU CD1 C 21.00 0.5 1 571 68 68 LEU CD2 C 18.70 0.5 1 572 68 68 LEU N N 114.37 0.25 1 573 69 69 TRP H H 8.28 0.03 1 574 69 69 TRP HA H 4.70 0.03 1 575 69 69 TRP HB2 H 3.15 0.03 2 576 69 69 TRP HB3 H 3.00 0.03 2 577 69 69 TRP HD1 H 7.45 0.03 1 578 69 69 TRP HE1 H 10.37 0.03 1 579 69 69 TRP C C 176.40 0.1 1 580 69 69 TRP CA C 58.85 0.5 1 581 69 69 TRP CB C 30.44 0.5 1 582 69 69 TRP N N 118.22 0.25 1 583 69 69 TRP NE1 N 131.50 0.25 1 584 70 70 MET HA H 4.11 0.03 9 585 70 70 MET HE H 2.07 0.03 1 586 70 70 MET C C 175.11 0.1 1 587 70 70 MET CA C 53.72 0.5 1 588 70 70 MET CE C 16.81 0.5 9 589 71 71 ALA H H 8.15 0.03 1 590 71 71 ALA HA H 3.80 0.03 1 591 71 71 ALA HB H 1.34 0.03 1 592 71 71 ALA C C 176.51 0.1 1 593 71 71 ALA CA C 53.30 0.5 1 594 71 71 ALA CB C 19.30 0.5 1 595 71 71 ALA N N 120.53 0.25 1 596 72 72 GLY H H 7.89 0.03 1 597 72 72 GLY HA2 H 4.30 0.03 2 598 72 72 GLY HA3 H 3.75 0.03 2 599 72 72 GLY C C 174.69 0.1 1 600 72 72 GLY CA C 44.74 0.5 1 601 72 72 GLY N N 103.84 0.25 1 602 73 73 ASN H H 8.17 0.03 1 603 73 73 ASN HA H 5.08 0.03 1 604 73 73 ASN HB2 H 3.20 0.03 2 605 73 73 ASN HB3 H 2.13 0.03 2 606 73 73 ASN HD21 H 7.40 0.03 1 607 73 73 ASN HD22 H 6.70 0.03 1 608 73 73 ASN C C 174.18 0.1 1 609 73 73 ASN CA C 53.47 0.5 1 610 73 73 ASN CB C 37.82 0.5 1 611 73 73 ASN CG C 176.30 0.1 1 612 73 73 ASN N N 121.29 0.25 1 613 73 73 ASN ND2 N 112.50 0.25 1 614 74 74 ALA H H 9.46 0.03 1 615 74 74 ALA HA H 5.75 0.03 1 616 74 74 ALA HB H 1.30 0.03 1 617 74 74 ALA C C 174.90 0.1 1 618 74 74 ALA CA C 50.64 0.5 1 619 74 74 ALA CB C 24.00 0.5 1 620 74 74 ALA N N 125.93 0.25 1 621 75 75 VAL H H 8.51 0.03 1 622 75 75 VAL HA H 4.81 0.03 1 623 75 75 VAL HB H 1.68 0.03 1 624 75 75 VAL HG1 H 0.80 0.03 1 625 75 75 VAL HG2 H 1.00 0.03 1 626 75 75 VAL C C 173.85 0.1 1 627 75 75 VAL CA C 60.38 0.5 1 628 75 75 VAL CB C 36.26 0.5 1 629 75 75 VAL CG1 C 22.70 0.5 1 630 75 75 VAL CG2 C 19.62 0.5 1 631 75 75 VAL N N 117.31 0.25 1 632 76 76 LEU H H 9.21 0.03 1 633 76 76 LEU HA H 5.69 0.03 1 634 76 76 LEU HB2 H 1.70 0.03 1 635 76 76 LEU HB3 H 1.17 0.03 1 636 76 76 LEU HG H 1.35 0.03 1 637 76 76 LEU HD1 H 0.42 0.03 1 638 76 76 LEU HD2 H 0.79 0.03 1 639 76 76 LEU C C 175.66 0.1 1 640 76 76 LEU CA C 53.30 0.5 1 641 76 76 LEU CB C 47.37 0.5 1 642 76 76 LEU CG C 28.00 0.5 1 643 76 76 LEU CD1 C 25.80 0.5 1 644 76 76 LEU CD2 C 23.21 0.5 1 645 76 76 LEU N N 128.23 0.25 1 646 77 77 ILE H H 10.07 0.03 1 647 77 77 ILE HA H 4.70 0.03 1 648 77 77 ILE HB H 1.92 0.03 1 649 77 77 ILE HG12 H 1.76 0.03 2 650 77 77 ILE HG13 H 0.71 0.03 2 651 77 77 ILE HG2 H 0.21 0.03 1 652 77 77 ILE HD1 H 0.80 0.03 1 653 77 77 ILE C C 173.96 0.1 1 654 77 77 ILE CA C 59.97 0.5 1 655 77 77 ILE CB C 40.71 0.5 1 656 77 77 ILE CG1 C 28.60 0.5 1 657 77 77 ILE CG2 C 17.80 0.5 1 658 77 77 ILE CD1 C 14.00 0.5 1 659 77 77 ILE N N 128.06 0.25 1 660 78 78 GLN H H 9.03 0.03 1 661 78 78 GLN HA H 4.74 0.03 1 662 78 78 GLN HB2 H 1.51 0.03 1 663 78 78 GLN HB3 H 2.02 0.03 1 664 78 78 GLN HG2 H 1.42 0.03 1 665 78 78 GLN HG3 H 2.29 0.03 1 666 78 78 GLN HE21 H 7.66 0.03 1 667 78 78 GLN HE22 H 7.10 0.03 1 668 78 78 GLN C C 175.39 0.1 1 669 78 78 GLN CA C 54.69 0.5 1 670 78 78 GLN CB C 31.12 0.5 1 671 78 78 GLN CG C 34.07 0.5 1 672 78 78 GLN CD C 179.81 0.1 1 673 78 78 GLN N N 124.54 0.25 1 674 78 78 GLN NE2 N 112.50 0.25 1 675 79 79 HIS H H 9.41 0.03 1 676 79 79 HIS HA H 4.99 0.03 1 677 79 79 HIS HB2 H 3.48 0.03 2 678 79 79 HIS HB3 H 3.37 0.03 2 679 79 79 HIS HD1 H 10.99 0.03 1 680 79 79 HIS HD2 H 6.47 0.03 9 681 79 79 HIS HE1 H 7.21 0.03 1 682 79 79 HIS C C 176.61 0.1 1 683 79 79 HIS CA C 55.81 0.5 1 684 79 79 HIS CB C 30.12 0.5 1 685 79 79 HIS N N 129.62 0.25 1 686 79 79 HIS ND1 N 165.00 0.25 1 687 80 80 ALA H H 9.11 0.03 1 688 80 80 ALA HA H 4.13 0.03 1 689 80 80 ALA HB H 1.52 0.03 1 690 80 80 ALA C C 178.04 0.1 1 691 80 80 ALA CA C 55.69 0.5 1 692 80 80 ALA CB C 18.69 0.5 1 693 80 80 ALA N N 123.06 0.25 1 694 81 81 ASP H H 8.01 0.03 1 695 81 81 ASP HA H 4.51 0.03 1 696 81 81 ASP HB2 H 3.05 0.03 1 697 81 81 ASP HB3 H 2.58 0.03 1 698 81 81 ASP C C 176.79 0.1 1 699 81 81 ASP CA C 53.02 0.5 1 700 81 81 ASP CB C 39.76 0.5 1 701 81 81 ASP N N 113.81 0.25 1 702 82 82 GLY H H 8.03 0.03 1 703 82 82 GLY HA2 H 4.31 0.03 2 704 82 82 GLY HA3 H 3.46 0.03 2 705 82 82 GLY C C 173.23 0.1 1 706 82 82 GLY CA C 44.55 0.5 1 707 82 82 GLY N N 109.47 0.25 1 708 83 83 MET H H 7.42 0.03 1 709 83 83 MET HA H 4.24 0.03 1 710 83 83 MET HB2 H 2.42 0.03 1 711 83 83 MET HB3 H 1.94 0.03 1 712 83 83 MET HG2 H 2.56 0.03 2 713 83 83 MET HE H 1.75 0.03 1 714 83 83 MET C C 174.91 0.1 1 715 83 83 MET CA C 55.26 0.5 1 716 83 83 MET CB C 32.12 0.5 1 717 83 83 MET CG C 34.77 0.5 1 718 83 83 MET CE C 16.45 0.5 1 719 83 83 MET N N 118.06 0.25 1 720 84 84 HIS H H 9.58 0.03 1 721 84 84 HIS HA H 6.15 0.03 1 722 84 84 HIS HB2 H 3.07 0.03 2 723 84 84 HIS HB3 H 3.20 0.03 2 724 84 84 HIS HD2 H 6.54 0.03 1 725 84 84 HIS C C 177.24 0.1 1 726 84 84 HIS CA C 55.38 0.5 1 727 84 84 HIS CB C 31.42 0.5 1 728 84 84 HIS N N 120.43 0.25 1 729 85 85 THR H H 9.35 0.03 1 730 85 85 THR HA H 5.05 0.03 1 731 85 85 THR HB H 3.92 0.03 1 732 85 85 THR HG2 H 1.20 0.03 1 733 85 85 THR C C 172.84 0.1 1 734 85 85 THR CA C 59.30 0.5 1 735 85 85 THR CB C 71.74 0.5 1 736 85 85 THR CG2 C 16.10 0.5 1 737 85 85 THR N N 110.60 0.25 1 738 86 86 GLY H H 8.40 0.03 1 739 86 86 GLY HA2 H 5.66 0.03 2 740 86 86 GLY HA3 H 3.77 0.03 2 741 86 86 GLY C C 171.47 0.1 1 742 86 86 GLY CA C 43.28 0.5 1 743 86 86 GLY N N 108.95 0.25 1 744 87 87 TYR H H 8.47 0.03 1 745 87 87 TYR HA H 5.28 0.03 1 746 87 87 TYR HB2 H 3.06 0.03 2 747 87 87 TYR HB3 H 2.79 0.03 2 748 87 87 TYR HD1 H 7.10 0.03 3 749 87 87 TYR HE1 H 6.93 0.03 3 750 87 87 TYR C C 175.06 0.1 1 751 87 87 TYR CA C 56.32 0.5 1 752 87 87 TYR CB C 39.95 0.5 1 753 87 87 TYR N N 118.64 0.25 1 754 88 88 ALA H H 9.01 0.03 1 755 88 88 ALA HA H 5.48 0.03 1 756 88 88 ALA HB H 1.27 0.03 1 757 88 88 ALA C C 177.72 0.1 1 758 88 88 ALA CA C 51.15 0.5 1 759 88 88 ALA CB C 22.53 0.5 1 760 88 88 ALA N N 123.62 0.25 1 761 89 89 HIS H H 8.37 0.03 1 762 89 89 HIS HA H 4.72 0.03 1 763 89 89 HIS HB2 H 3.76 0.03 2 764 89 89 HIS HD2 H 6.44 0.03 9 765 89 89 HIS HE1 H 7.34 0.03 9 766 89 89 HIS C C 175.38 0.1 1 767 89 89 HIS N N 114.78 0.25 1 768 90 90 LEU H H 8.51 0.03 1 769 90 90 LEU HA H 4.40 0.03 1 770 90 90 LEU HB2 H 1.80 0.03 2 771 90 90 LEU HG H 1.30 0.03 1 772 90 90 LEU HD1 H 0.74 0.03 1 773 90 90 LEU HD2 H 0.65 0.03 1 774 90 90 LEU C C 179.40 0.1 1 775 90 90 LEU CA C 55.97 0.5 1 776 90 90 LEU CB C 45.03 0.5 1 777 90 90 LEU CG C 25.53 0.5 1 778 90 90 LEU CD1 C 23.50 0.5 1 779 90 90 LEU CD2 C 23.20 0.5 1 780 90 90 LEU N N 115.68 0.25 1 781 91 91 SER H H 9.30 0.03 1 782 91 91 SER HA H 4.56 0.03 1 783 91 91 SER HB2 H 4.01 0.03 2 784 91 91 SER C C 174.77 0.1 1 785 91 91 SER CA C 59.23 0.5 1 786 91 91 SER CB C 63.83 0.5 1 787 91 91 SER N N 115.61 0.25 1 788 92 92 LYS H H 7.35 0.03 1 789 92 92 LYS HA H 4.58 0.03 1 790 92 92 LYS HB2 H 1.78 0.03 2 791 92 92 LYS HG2 H 1.41 0.03 1 792 92 92 LYS HG3 H 1.33 0.03 1 793 92 92 LYS HD2 H 1.52 0.03 2 794 92 92 LYS HE2 H 2.78 0.03 2 795 92 92 LYS C C 173.71 0.1 1 796 92 92 LYS CA C 55.45 0.5 1 797 92 92 LYS CB C 36.37 0.5 1 798 92 92 LYS CG C 24.86 0.5 1 799 92 92 LYS CD C 29.36 0.5 1 800 92 92 LYS CE C 42.01 0.5 1 801 92 92 LYS N N 121.53 0.25 1 802 93 93 ILE H H 8.86 0.03 1 803 93 93 ILE HA H 4.43 0.03 1 804 93 93 ILE HB H 1.70 0.03 1 805 93 93 ILE HG12 H 1.37 0.03 2 806 93 93 ILE HG13 H 0.73 0.03 2 807 93 93 ILE HG2 H 0.61 0.03 1 808 93 93 ILE HD1 H 0.73 0.03 1 809 93 93 ILE C C 176.16 0.1 1 810 93 93 ILE CA C 61.27 0.5 1 811 93 93 ILE CB C 40.31 0.5 1 812 93 93 ILE CG1 C 27.49 0.5 1 813 93 93 ILE CG2 C 19.04 0.5 1 814 93 93 ILE CD1 C 14.00 0.5 1 815 93 93 ILE N N 123.94 0.25 1 816 94 94 SER H H 8.63 0.03 1 817 94 94 SER HA H 4.75 0.03 1 818 94 94 SER HB2 H 3.97 0.03 1 819 94 94 SER HB3 H 3.34 0.03 1 820 94 94 SER C C 173.30 0.1 1 821 94 94 SER CA C 58.78 0.5 1 822 94 94 SER CB C 64.50 0.5 1 823 94 94 SER N N 122.02 0.25 1 824 95 95 VAL H H 6.87 0.03 1 825 95 95 VAL HA H 4.77 0.03 1 826 95 95 VAL HB H 2.04 0.03 1 827 95 95 VAL HG1 H 0.86 0.03 1 828 95 95 VAL HG2 H 1.00 0.03 1 829 95 95 VAL C C 173.68 0.1 1 830 95 95 VAL CA C 58.86 0.5 1 831 95 95 VAL CB C 35.27 0.5 1 832 95 95 VAL CG1 C 22.69 0.5 1 833 95 95 VAL CG2 C 19.60 0.5 1 834 95 95 VAL N N 111.64 0.25 1 835 96 96 SER H H 7.72 0.03 1 836 96 96 SER HA H 4.82 0.03 1 837 96 96 SER HB2 H 3.81 0.03 2 838 96 96 SER HB3 H 3.76 0.03 2 839 96 96 SER C C 174.57 0.1 1 840 96 96 SER CA C 56.24 0.5 1 841 96 96 SER CB C 66.06 0.5 1 842 96 96 SER N N 112.13 0.25 1 843 97 97 THR H H 8.84 0.03 1 844 97 97 THR HA H 3.34 0.03 1 845 97 97 THR HB H 3.92 0.03 1 846 97 97 THR HG2 H 1.22 0.03 1 847 97 97 THR C C 174.02 0.1 1 848 97 97 THR CA C 66.47 0.5 1 849 97 97 THR CB C 69.03 0.5 1 850 97 97 THR CG2 C 23.30 0.5 1 851 97 97 THR N N 121.64 0.25 1 852 98 98 ASP H H 9.09 0.03 1 853 98 98 ASP HA H 4.33 0.03 1 854 98 98 ASP HB2 H 3.14 0.03 2 855 98 98 ASP HB3 H 2.89 0.03 2 856 98 98 ASP C C 175.54 0.1 1 857 98 98 ASP CA C 57.34 0.5 1 858 98 98 ASP CB C 38.80 0.5 1 859 98 98 ASP N N 121.50 0.25 1 860 99 99 SER H H 7.86 0.03 1 861 99 99 SER HA H 4.60 0.03 1 862 99 99 SER HB2 H 3.98 0.03 2 863 99 99 SER HB3 H 3.93 0.03 2 864 99 99 SER C C 173.32 0.1 1 865 99 99 SER CA C 59.15 0.5 1 866 99 99 SER CB C 64.65 0.5 1 867 99 99 SER N N 115.13 0.25 1 868 100 100 THR H H 8.70 0.03 1 869 100 100 THR HA H 4.87 0.03 1 870 100 100 THR HB H 4.17 0.03 1 871 100 100 THR HG2 H 1.20 0.03 1 872 100 100 THR C C 174.48 0.1 1 873 100 100 THR CA C 62.01 0.5 1 874 100 100 THR CB C 70.12 0.5 1 875 100 100 THR CG2 C 21.60 0.5 1 876 100 100 THR N N 116.17 0.25 1 877 101 101 VAL H H 8.88 0.03 1 878 101 101 VAL HA H 4.95 0.03 1 879 101 101 VAL HB H 1.63 0.03 1 880 101 101 VAL HG1 H 0.63 0.03 1 881 101 101 VAL HG2 H 0.57 0.03 1 882 101 101 VAL C C 175.36 0.1 1 883 101 101 VAL CA C 57.89 0.5 1 884 101 101 VAL CB C 35.45 0.5 1 885 101 101 VAL CG1 C 22.59 0.5 1 886 101 101 VAL CG2 C 18.83 0.5 1 887 101 101 VAL N N 116.83 0.25 1 888 102 102 LYS H H 8.08 0.03 1 889 102 102 LYS HA H 4.77 0.03 1 890 102 102 LYS HB2 H 1.82 0.03 1 891 102 102 LYS HB3 H 1.52 0.03 1 892 102 102 LYS HG2 H 1.39 0.03 1 893 102 102 LYS HG3 H 1.48 0.03 1 894 102 102 LYS HD2 H 1.65 0.03 2 895 102 102 LYS HE2 H 2.97 0.03 2 896 102 102 LYS C C 175.78 0.1 1 897 102 102 LYS CA C 53.40 0.5 1 898 102 102 LYS CB C 35.15 0.5 1 899 102 102 LYS CG C 25.19 0.5 1 900 102 102 LYS CD C 29.12 0.5 1 901 102 102 LYS CE C 42.06 0.5 1 902 102 102 LYS N N 122.93 0.5 1 903 103 103 GLN H H 8.62 0.03 1 904 103 103 GLN HA H 2.91 0.03 1 905 103 103 GLN HB2 H 1.97 0.03 2 906 103 103 GLN HG2 H 1.18 0.03 2 907 103 103 GLN HE21 H 7.77 0.03 1 908 103 103 GLN HE22 H 6.80 0.03 1 909 103 103 GLN C C 175.11 0.1 1 910 103 103 GLN CA C 58.59 0.5 1 911 103 103 GLN CB C 29.67 0.5 1 912 103 103 GLN CG C 35.61 0.5 1 913 103 103 GLN CD C 180.00 0.1 1 914 103 103 GLN N N 120.31 0.25 1 915 103 103 GLN NE2 N 114.60 0.25 1 916 104 104 GLY H H 8.11 0.03 1 917 104 104 GLY HA2 H 2.60 0.03 1 918 104 104 GLY HA3 H 2.05 0.03 1 919 104 104 GLY C C 172.45 0.1 1 920 104 104 GLY CA C 43.69 0.5 1 921 104 104 GLY N N 113.75 0.25 1 922 105 105 GLN H H 7.91 0.03 1 923 105 105 GLN HA H 3.82 0.03 1 924 105 105 GLN HB2 H 1.68 0.03 1 925 105 105 GLN HB3 H 2.05 0.03 1 926 105 105 GLN HG2 H 2.35 0.03 2 927 105 105 GLN HE21 H 7.44 0.03 1 928 105 105 GLN HE22 H 7.24 0.03 1 929 105 105 GLN C C 175.56 0.1 1 930 105 105 GLN CA C 56.01 0.5 1 931 105 105 GLN CB C 29.78 0.5 1 932 105 105 GLN CG C 32.85 0.5 1 933 105 105 GLN CD C 179.45 0.1 1 934 105 105 GLN N N 122.54 0.25 1 935 105 105 GLN NE2 N 110.50 0.25 1 936 106 106 ILE H H 8.52 0.03 1 937 106 106 ILE HA H 4.32 0.03 1 938 106 106 ILE HB H 1.66 0.03 1 939 106 106 ILE HG12 H 0.76 0.03 2 940 106 106 ILE HG13 H 0.74 0.03 2 941 106 106 ILE HG2 H 0.65 0.03 1 942 106 106 ILE HD1 H 0.83 0.03 1 943 106 106 ILE C C 177.13 0.1 1 944 106 106 ILE CA C 61.79 0.5 1 945 106 106 ILE CB C 37.07 0.5 1 946 106 106 ILE CG1 C 27.42 0.5 1 947 106 106 ILE CG2 C 17.01 0.5 1 948 106 106 ILE CD1 C 12.70 0.5 1 949 106 106 ILE N N 125.78 0.25 1 950 107 107 ILE H H 8.72 0.03 1 951 107 107 ILE HA H 4.34 0.03 1 952 107 107 ILE HB H 1.76 0.03 1 953 107 107 ILE HG12 H 0.60 0.03 2 954 107 107 ILE HG13 H 0.40 0.03 2 955 107 107 ILE HG2 H 0.56 0.03 1 956 107 107 ILE HD1 H -0.24 0.03 1 957 107 107 ILE C C 175.46 0.1 1 958 107 107 ILE CA C 60.54 0.5 1 959 107 107 ILE CB C 38.48 0.5 1 960 107 107 ILE CG1 C 25.37 0.5 1 961 107 107 ILE CG2 C 18.87 0.5 1 962 107 107 ILE CD1 C 12.80 0.5 1 963 107 107 ILE N N 120.89 0.25 1 964 108 108 GLY H H 7.43 0.03 1 965 108 108 GLY HA2 H 4.24 0.03 2 966 108 108 GLY HA3 H 3.78 0.03 2 967 108 108 GLY C C 168.87 0.1 1 968 108 108 GLY CA C 45.34 0.5 1 969 108 108 GLY N N 109.55 0.25 1 970 109 109 TYR H H 8.54 0.03 1 971 109 109 TYR HA H 5.29 0.03 1 972 109 109 TYR HB2 H 2.57 0.03 2 973 109 109 TYR HD1 H 6.80 0.03 3 974 109 109 TYR HE1 H 6.60 0.03 3 975 109 109 TYR C C 176.39 0.1 1 976 109 109 TYR CA C 55.93 0.5 1 977 109 109 TYR CB C 42.05 0.5 1 978 109 109 TYR N N 116.62 0.25 1 979 110 110 THR H H 10.11 0.03 1 980 110 110 THR HA H 4.57 0.03 1 981 110 110 THR HB H 4.57 0.03 1 982 110 110 THR HG2 H 1.00 0.03 1 983 110 110 THR C C 177.51 0.1 1 984 110 110 THR CA C 63.28 0.5 1 985 110 110 THR CB C 70.47 0.5 1 986 110 110 THR CG2 C 18.70 0.5 1 987 110 110 THR N N 116.62 0.25 1 988 111 111 GLY H H 8.96 0.03 1 989 111 111 GLY HA2 H 4.64 0.03 2 990 111 111 GLY HA3 H 4.08 0.03 2 991 111 111 GLY C C 171.58 0.1 1 992 111 111 GLY CA C 48.10 0.5 1 993 111 111 GLY N N 116.40 0.25 1 994 112 112 ALA H H 8.97 0.03 1 995 112 112 ALA HA H 4.82 0.03 1 996 112 112 ALA HB H 1.31 0.03 1 997 112 112 ALA C C 176.53 0.1 1 998 112 112 ALA CA C 50.02 0.5 1 999 112 112 ALA CB C 19.77 0.5 1 1000 112 112 ALA N N 126.03 0.25 1 1001 113 113 THR H H 7.77 0.03 1 1002 113 113 THR HA H 4.40 0.03 1 1003 113 113 THR HB H 3.87 0.03 1 1004 113 113 THR HG2 H 1.13 0.03 1 1005 113 113 THR C C 175.10 0.1 1 1006 113 113 THR CA C 62.01 0.5 1 1007 113 113 THR CB C 71.53 0.5 1 1008 113 113 THR CG2 C 18.80 0.5 1 1009 113 113 THR N N 109.55 0.25 1 1010 114 114 GLY H H 7.51 0.03 1 1011 114 114 GLY HA2 H 4.30 0.03 2 1012 114 114 GLY HA3 H 3.88 0.03 2 1013 114 114 GLY C C 170.87 0.1 1 1014 114 114 GLY CA C 44.11 0.5 1 1015 114 114 GLY N N 109.18 0.25 1 1016 115 115 GLN H H 7.81 0.03 1 1017 115 115 GLN HA H 4.18 0.03 1 1018 115 115 GLN HB2 H 1.67 0.03 2 1019 115 115 GLN HB3 H 1.82 0.03 2 1020 115 115 GLN HG2 H 2.13 0.03 2 1021 115 115 GLN HE21 H 7.52 0.03 1 1022 115 115 GLN HE22 H 6.80 0.03 1 1023 115 115 GLN C C 175.91 0.1 1 1024 115 115 GLN CA C 55.46 0.5 1 1025 115 115 GLN CB C 29.60 0.5 1 1026 115 115 GLN CG C 34.10 0.5 1 1027 115 115 GLN CD C 179.70 0.1 1 1028 115 115 GLN N N 121.51 0.25 1 1029 115 115 GLN NE2 N 111.30 0.25 1 1030 116 116 VAL HA H 4.69 0.03 1 1031 116 116 VAL HB H 2.42 0.03 1 1032 116 116 VAL HG1 H 1.14 0.03 2 1033 116 116 VAL C C 176.40 0.1 1 1034 116 116 VAL CA C 62.40 0.5 1 1035 116 116 VAL CB C 34.64 0.5 1 1036 117 117 THR H H 8.48 0.03 1 1037 117 117 THR HA H 4.27 0.03 1 1038 117 117 THR HB H 4.17 0.03 1 1039 117 117 THR HG2 H 1.50 0.03 1 1040 117 117 THR C C 173.77 0.1 1 1041 117 117 THR CA C 62.68 0.5 1 1042 117 117 THR CB C 69.84 0.5 1 1043 117 117 THR CG2 C 23.10 0.5 1 1044 117 117 THR N N 114.92 0.25 1 1045 118 118 GLY H H 7.43 0.03 1 1046 118 118 GLY HA2 H 4.38 0.03 2 1047 118 118 GLY HA3 H 3.44 0.03 2 1048 118 118 GLY C C 175.10 0.1 1 1049 118 118 GLY CA C 44.47 0.5 1 1050 118 118 GLY N N 108.72 0.25 1 1051 119 119 PRO HA H 4.60 0.03 1 1052 119 119 PRO HB2 H 2.32 0.03 2 1053 119 119 PRO HG2 H 1.98 0.03 2 1054 119 119 PRO HD2 H 3.65 0.03 2 1055 119 119 PRO C C 176.65 0.1 1 1056 119 119 PRO CA C 63.88 0.5 1 1057 119 119 PRO CB C 32.56 0.5 1 1058 119 119 PRO CG C 27.38 0.5 1 1059 119 119 PRO CD C 50.61 0.5 1 1060 120 120 HIS H H 7.98 0.03 1 1061 120 120 HIS HA H 4.57 0.03 1 1062 120 120 HIS HB2 H 2.92 0.03 2 1063 120 120 HIS HB3 H 3.02 0.03 2 1064 120 120 HIS HD2 H 6.67 0.03 1 1065 120 120 HIS C C 174.29 0.1 1 1066 120 120 HIS CA C 56.16 0.5 1 1067 120 120 HIS CB C 29.62 0.5 1 1068 120 120 HIS N N 114.16 0.25 1 1069 121 121 LEU H H 8.82 0.03 1 1070 121 121 LEU HA H 5.20 0.03 1 1071 121 121 LEU HB2 H 1.78 0.03 1 1072 121 121 LEU HB3 H 2.17 0.03 1 1073 121 121 LEU HG H 0.52 0.03 1 1074 121 121 LEU HD1 H 1.48 0.03 1 1075 121 121 LEU HD2 H 1.00 0.03 1 1076 121 121 LEU C C 177.89 0.1 1 1077 121 121 LEU CA C 54.99 0.5 1 1078 121 121 LEU CB C 44.19 0.5 1 1079 121 121 LEU CG C 28.00 0.5 1 1080 121 121 LEU CD1 C 24.60 0.5 1 1081 121 121 LEU CD2 C 26.70 0.5 1 1082 121 121 LEU N N 119.89 0.25 1 1083 122 122 HIS H H 7.22 0.03 1 1084 122 122 HIS HA H 6.07 0.03 1 1085 122 122 HIS HB2 H 3.08 0.03 2 1086 122 122 HIS HB3 H 3.64 0.03 2 1087 122 122 HIS HD2 H 6.97 0.03 1 1088 122 122 HIS HE1 H 6.65 0.03 1 1089 122 122 HIS C C 171.99 0.1 1 1090 122 122 HIS CA C 56.49 0.5 1 1091 122 122 HIS CB C 33.76 0.5 1 1092 122 122 HIS N N 126.51 0.25 1 1093 123 123 PHE H H 9.49 0.03 1 1094 123 123 PHE HA H 5.54 0.03 1 1095 123 123 PHE HB2 H 2.83 0.03 1 1096 123 123 PHE HB3 H 3.08 0.03 1 1097 123 123 PHE HD1 H 6.80 0.03 3 1098 123 123 PHE HE1 H 7.00 0.03 3 1099 123 123 PHE HZ H 7.26 0.03 1 1100 123 123 PHE C C 171.98 0.1 1 1101 123 123 PHE CA C 55.37 0.5 1 1102 123 123 PHE CB C 42.86 0.5 1 1103 123 123 PHE N N 131.27 0.25 1 1104 124 124 GLU H H 7.70 0.03 1 1105 124 124 GLU HA H 4.90 0.03 1 1106 124 124 GLU HB2 H 1.92 0.03 2 1107 124 124 GLU HG2 H 2.00 0.03 2 1108 124 124 GLU C C 173.06 0.1 1 1109 124 124 GLU CA C 52.60 0.5 1 1110 124 124 GLU CB C 33.45 0.5 1 1111 124 124 GLU CG C 36.56 0.5 1 1112 124 124 GLU N N 122.18 0.25 1 1113 125 125 MET H H 9.32 0.03 1 1114 125 125 MET HA H 5.14 0.03 1 1115 125 125 MET HB2 H 1.18 0.03 1 1116 125 125 MET HB3 H 1.91 0.03 1 1117 125 125 MET HG2 H 2.29 0.03 2 1118 125 125 MET HE H 1.85 0.03 1 1119 125 125 MET C C 174.72 0.1 1 1120 125 125 MET CA C 54.87 0.5 1 1121 125 125 MET CB C 38.95 0.5 1 1122 125 125 MET CG C 33.75 0.5 1 1123 125 125 MET CE C 17.50 0.5 1 1124 125 125 MET N N 117.54 0.25 1 1125 126 126 LEU H H 8.36 0.03 1 1126 126 126 LEU HA H 5.05 0.03 1 1127 126 126 LEU HB2 H 1.46 0.03 2 1128 126 126 LEU HB3 H 1.20 0.03 2 1129 126 126 LEU HG H 1.52 0.03 1 1130 126 126 LEU HD1 H 0.70 0.03 1 1131 126 126 LEU HD2 H 0.43 0.03 1 1132 126 126 LEU C C 173.40 0.1 1 1133 126 126 LEU CA C 53.55 0.5 1 1134 126 126 LEU CB C 44.65 0.5 1 1135 126 126 LEU CG C 29.40 0.5 1 1136 126 126 LEU CD1 C 24.76 0.5 1 1137 126 126 LEU CD2 C 27.20 0.5 1 1138 126 126 LEU N N 118.61 0.25 1 1139 127 127 PRO HA H 5.07 0.03 1 1140 127 127 PRO HB2 H 1.94 0.03 1 1141 127 127 PRO HB3 H 2.17 0.03 1 1142 127 127 PRO HG2 H 1.54 0.03 2 1143 127 127 PRO HD2 H 3.30 0.03 1 1144 127 127 PRO HD3 H 3.57 0.03 1 1145 127 127 PRO C C 174.28 0.1 1 1146 127 127 PRO CA C 62.63 0.5 1 1147 127 127 PRO CB C 32.51 0.5 1 1148 127 127 PRO CG C 27.98 0.5 1 1149 127 127 PRO CD C 50.40 0.5 1 1150 128 128 ALA H H 8.26 0.03 1 1151 128 128 ALA HA H 4.23 0.03 1 1152 128 128 ALA HB H 1.34 0.03 1 1153 128 128 ALA C C 178.44 0.1 1 1154 128 128 ALA CA C 55.55 0.5 1 1155 128 128 ALA CB C 18.75 0.5 1 1156 128 128 ALA N N 120.24 0.25 1 1157 129 129 ASN H H 7.94 0.03 1 1158 129 129 ASN HA H 5.14 0.03 1 1159 129 129 ASN HB2 H 2.65 0.03 2 1160 129 129 ASN HB3 H 2.59 0.03 2 1161 129 129 ASN HD21 H 7.57 0.03 1 1162 129 129 ASN HD22 H 6.90 0.03 1 1163 129 129 ASN C C 171.46 0.1 1 1164 129 129 ASN CA C 49.78 0.5 1 1165 129 129 ASN CB C 39.00 0.5 1 1166 129 129 ASN CG C 177.78 0.1 1 1167 129 129 ASN N N 112.68 0.25 1 1168 129 129 ASN ND2 N 112.80 0.25 1 1169 130 130 PRO HA H 3.60 0.03 1 1170 130 130 PRO HB2 H -0.75 0.03 1 1171 130 130 PRO HB3 H 1.32 0.03 1 1172 130 130 PRO HG2 H 0.56 0.03 1 1173 130 130 PRO HG3 H 1.22 0.03 1 1174 130 130 PRO HD2 H 3.00 0.03 2 1175 130 130 PRO HD3 H 3.65 0.03 2 1176 130 130 PRO C C 174.82 0.1 1 1177 130 130 PRO CA C 62.61 0.5 1 1178 130 130 PRO CB C 30.92 0.5 1 1179 130 130 PRO CG C 27.64 0.5 1 1180 130 130 PRO CD C 50.30 0.5 1 1181 131 131 ASN H H 9.09 0.03 1 1182 131 131 ASN HA H 4.53 0.03 1 1183 131 131 ASN HB2 H 2.69 0.03 1 1184 131 131 ASN HB3 H 2.79 0.03 1 1185 131 131 ASN HD21 H 7.60 0.03 1 1186 131 131 ASN HD22 H 6.90 0.03 1 1187 131 131 ASN C C 175.41 0.1 1 1188 131 131 ASN CA C 50.27 0.5 1 1189 131 131 ASN CB C 37.23 0.5 1 1190 131 131 ASN CG C 177.34 0.1 1 1191 131 131 ASN N N 119.40 0.25 1 1192 131 131 ASN ND2 N 109.70 0.25 1 1193 132 132 TRP H H 7.32 0.03 1 1194 132 132 TRP HA H 4.12 0.03 1 1195 132 132 TRP HB2 H 3.44 0.03 2 1196 132 132 TRP HB3 H 2.89 0.03 2 1197 132 132 TRP HD1 H 7.25 0.03 1 1198 132 132 TRP HE1 H 9.78 0.03 1 1199 132 132 TRP HE3 H 6.55 0.03 1 1200 132 132 TRP HZ2 H 6.61 0.03 1 1201 132 132 TRP C C 176.97 0.1 1 1202 132 132 TRP CA C 57.58 0.5 1 1203 132 132 TRP CB C 29.22 0.5 1 1204 132 132 TRP N N 123.25 0.25 1 1205 132 132 TRP NE1 N 127.85 0.25 1 1206 133 133 GLN H H 7.81 0.03 1 1207 133 133 GLN HA H 4.69 0.03 1 1208 133 133 GLN HB2 H 2.01 0.03 1 1209 133 133 GLN HB3 H 2.43 0.03 1 1210 133 133 GLN HG2 H 2.92 0.03 2 1211 133 133 GLN HE21 H 7.61 0.03 1 1212 133 133 GLN HE22 H 6.92 0.03 1 1213 133 133 GLN C C 175.63 0.1 1 1214 133 133 GLN CA C 54.96 0.5 1 1215 133 133 GLN CB C 27.53 0.5 1 1216 133 133 GLN CG C 34.40 0.5 1 1217 133 133 GLN CD C 180.65 0.1 1 1218 133 133 GLN N N 115.92 0.25 1 1219 133 133 GLN NE2 N 111.80 0.25 1 1220 134 134 ASN H H 7.56 0.03 1 1221 134 134 ASN HA H 4.43 0.03 1 1222 134 134 ASN HB2 H 3.44 0.03 2 1223 134 134 ASN HB3 H 2.88 0.03 2 1224 134 134 ASN HD21 H 7.66 0.03 1 1225 134 134 ASN HD22 H 7.23 0.03 1 1226 134 134 ASN C C 175.24 0.1 1 1227 134 134 ASN CA C 53.52 0.5 1 1228 134 134 ASN CB C 38.01 0.5 1 1229 134 134 ASN CG C 178.60 0.1 1 1230 134 134 ASN N N 118.17 0.25 1 1231 134 134 ASN ND2 N 111.40 0.25 1 1232 135 135 GLY H H 8.53 0.03 1 1233 135 135 GLY HA2 H 4.14 0.03 2 1234 135 135 GLY HA3 H 3.43 0.03 2 1235 135 135 GLY C C 173.79 0.1 1 1236 135 135 GLY CA C 44.81 0.5 1 1237 135 135 GLY N N 110.23 0.25 1 1238 136 136 PHE H H 8.30 0.03 1 1239 136 136 PHE HA H 4.73 0.03 1 1240 136 136 PHE HB2 H 3.42 0.03 2 1241 136 136 PHE HB3 H 2.66 0.03 2 1242 136 136 PHE HD1 H 6.96 0.03 3 1243 136 136 PHE HE1 H 7.27 0.03 3 1244 136 136 PHE C C 175.50 0.1 1 1245 136 136 PHE CA C 57.05 0.5 1 1246 136 136 PHE CB C 39.82 0.5 1 1247 136 136 PHE N N 119.53 0.25 1 1248 137 137 SER H H 9.11 0.03 1 1249 137 137 SER HA H 4.26 0.03 1 1250 137 137 SER HB2 H 4.18 0.03 2 1251 137 137 SER HB3 H 4.08 0.03 2 1252 137 137 SER C C 174.17 0.1 1 1253 137 137 SER CA C 58.53 0.5 1 1254 137 137 SER CB C 62.15 0.5 1 1255 137 137 SER N N 113.83 0.25 1 1256 138 138 GLY H H 7.96 0.03 1 1257 138 138 GLY HA2 H 3.53 0.03 2 1258 138 138 GLY HA3 H 3.11 0.03 2 1259 138 138 GLY C C 174.43 0.1 1 1260 138 138 GLY CA C 44.64 0.5 1 1261 138 138 GLY N N 103.50 0.25 1 1262 139 139 ARG H H 7.85 0.03 1 1263 139 139 ARG HA H 4.89 0.03 1 1264 139 139 ARG HB2 H 2.09 0.03 2 1265 139 139 ARG HG2 H 1.69 0.03 2 1266 139 139 ARG HG3 H 1.32 0.03 2 1267 139 139 ARG HD2 H 3.50 0.03 2 1268 139 139 ARG HE H 8.30 0.03 1 1269 139 139 ARG C C 177.01 0.1 1 1270 139 139 ARG CA C 57.55 0.5 1 1271 139 139 ARG CB C 32.39 0.5 1 1272 139 139 ARG CG C 26.97 0.5 1 1273 139 139 ARG CD C 39.80 0.5 1 1274 139 139 ARG N N 122.60 0.25 1 1275 139 139 ARG NE N 79.66 0.25 1 1276 140 140 ILE H H 7.85 0.03 1 1277 140 140 ILE HA H 4.43 0.03 1 1278 140 140 ILE HB H 1.75 0.03 1 1279 140 140 ILE HG12 H 0.65 0.03 2 1280 140 140 ILE HG13 H 0.97 0.03 2 1281 140 140 ILE HG2 H 0.71 0.03 1 1282 140 140 ILE HD1 H 0.68 0.03 1 1283 140 140 ILE C C 174.56 0.1 1 1284 140 140 ILE CA C 57.78 0.5 1 1285 140 140 ILE CB C 41.40 0.5 1 1286 140 140 ILE CG1 C 25.62 0.5 1 1287 140 140 ILE CG2 C 18.33 0.5 1 1288 140 140 ILE CD1 C 14.40 0.5 1 1289 140 140 ILE N N 109.84 0.25 1 1290 141 141 ASP H H 7.93 0.03 1 1291 141 141 ASP HA H 4.39 0.03 1 1292 141 141 ASP HB2 H 2.32 0.03 2 1293 141 141 ASP C C 177.28 0.1 1 1294 141 141 ASP CA C 51.02 0.5 1 1295 141 141 ASP CB C 40.86 0.5 1 1296 141 141 ASP N N 121.85 0.25 1 1297 142 142 PRO HA H 5.07 0.03 1 1298 142 142 PRO HB2 H 2.32 0.03 2 1299 142 142 PRO HG2 H 1.98 0.03 2 1300 142 142 PRO HD2 H 3.57 0.03 2 1301 142 142 PRO HD3 H 3.80 0.03 2 1302 142 142 PRO C C 178.02 0.1 1 1303 142 142 PRO CA C 63.17 0.5 1 1304 142 142 PRO CB C 33.71 0.5 1 1305 142 142 PRO CG C 27.54 0.5 1 1306 142 142 PRO CD C 50.82 0.5 1 1307 143 143 THR H H 8.50 0.03 1 1308 143 143 THR HA H 3.34 0.03 1 1309 143 143 THR HB H 3.92 0.03 1 1310 143 143 THR HG2 H 1.15 0.03 1 1311 143 143 THR C C 176.32 0.1 1 1312 143 143 THR CA C 69.54 0.5 1 1313 143 143 THR CB C 67.98 0.5 1 1314 143 143 THR CG2 C 21.10 0.5 1 1315 143 143 THR N N 120.43 0.25 1 1316 144 144 GLY H H 9.11 0.03 1 1317 144 144 GLY HA2 H 3.71 0.03 2 1318 144 144 GLY HA3 H 3.47 0.03 2 1319 144 144 GLY C C 174.86 0.1 1 1320 144 144 GLY CA C 46.17 0.5 1 1321 144 144 GLY N N 108.91 0.25 1 1322 145 145 TYR H H 7.27 0.03 1 1323 145 145 TYR HA H 4.37 0.03 1 1324 145 145 TYR HB2 H 2.69 0.03 2 1325 145 145 TYR HB3 H 2.83 0.03 2 1326 145 145 TYR HD1 H 6.88 0.03 3 1327 145 145 TYR C C 176.88 0.1 1 1328 145 145 TYR CA C 59.22 0.5 1 1329 145 145 TYR CB C 38.80 0.5 1 1330 145 145 TYR N N 116.13 0.25 1 1331 146 146 ILE H H 7.90 0.03 1 1332 146 146 ILE HA H 4.82 0.03 1 1333 146 146 ILE HB H 1.45 0.03 1 1334 146 146 ILE HG12 H 1.28 0.03 2 1335 146 146 ILE HG2 H 0.80 0.03 1 1336 146 146 ILE HD1 H 0.73 0.03 1 1337 146 146 ILE C C 178.04 0.1 1 1338 146 146 ILE CA C 57.19 0.5 1 1339 146 146 ILE CB C 45.51 0.5 1 1340 146 146 ILE CG1 C 28.55 0.5 1 1341 146 146 ILE CG2 C 18.32 0.5 1 1342 146 146 ILE CD1 C 14.50 0.5 1 1343 146 146 ILE N N 114.44 0.25 1 1344 147 147 ALA H H 8.94 0.03 1 1345 147 147 ALA HA H 4.09 0.03 1 1346 147 147 ALA HB H 1.44 0.03 1 1347 147 147 ALA C C 178.61 0.1 1 1348 147 147 ALA CA C 56.04 0.5 1 1349 147 147 ALA CB C 18.70 0.5 1 1350 147 147 ALA N N 128.30 0.25 1 1351 148 148 ASN H H 8.64 0.03 1 1352 148 148 ASN HA H 5.00 0.03 1 1353 148 148 ASN HB2 H 2.94 0.03 1 1354 148 148 ASN HB3 H 2.50 0.03 1 1355 148 148 ASN HD21 H 7.55 0.03 1 1356 148 148 ASN HD22 H 6.85 0.03 1 1357 148 148 ASN C C 174.80 0.1 1 1358 148 148 ASN CA C 51.47 0.5 1 1359 148 148 ASN CB C 38.71 0.5 1 1360 148 148 ASN CG C 177.67 0.1 1 1361 148 148 ASN N N 113.42 0.25 1 1362 148 148 ASN ND2 N 112.70 0.25 1 1363 149 149 ALA H H 6.99 0.03 1 1364 149 149 ALA HA H 4.50 0.03 1 1365 149 149 ALA HB H 1.35 0.03 1 1366 149 149 ALA C C 174.86 0.1 1 1367 149 149 ALA CA C 50.75 0.5 1 1368 149 149 ALA CB C 17.53 0.5 1 1369 149 149 ALA N N 124.45 0.25 1 1370 150 150 PRO HA H 4.60 0.03 1 1371 150 150 PRO HB2 H 2.23 0.03 2 1372 150 150 PRO HG2 H 2.05 0.03 2 1373 150 150 PRO HD2 H 3.81 0.03 2 1374 150 150 PRO HD3 H 4.06 0.03 2 1375 150 150 PRO C C 177.04 0.1 1 1376 150 150 PRO CA C 62.00 0.5 1 1377 150 150 PRO CB C 32.35 0.5 1 1378 150 150 PRO CG C 27.00 0.5 1 1379 150 150 PRO CD C 50.10 0.5 1 1380 151 151 VAL H H 8.32 0.03 1 1381 151 151 VAL HA H 3.98 0.03 1 1382 151 151 VAL HB H 1.96 0.03 1 1383 151 151 VAL HG1 H 1.09 0.03 1 1384 151 151 VAL HG2 H 1.05 0.03 1 1385 151 151 VAL C C 176.87 0.1 1 1386 151 151 VAL CA C 62.60 0.5 1 1387 151 151 VAL CB C 32.35 0.5 1 1388 151 151 VAL CG1 C 22.32 0.5 1 1389 151 151 VAL CG2 C 21.10 0.5 1 1390 151 151 VAL N N 120.52 0.25 1 1391 152 152 PHE H H 9.70 0.03 1 1392 152 152 PHE HA H 4.12 0.03 1 1393 152 152 PHE HB2 H 3.16 0.03 2 1394 152 152 PHE HB3 H 2.71 0.03 2 1395 152 152 PHE HD1 H 7.20 0.03 3 1396 152 152 PHE C C 174.88 0.1 1 1397 152 152 PHE CA C 60.18 0.5 1 1398 152 152 PHE CB C 39.22 0.5 1 1399 152 152 PHE N N 129.33 0.25 1 1400 153 153 ASN H H 8.02 0.03 1 1401 153 153 ASN HA H 4.51 0.03 1 1402 153 153 ASN HB2 H 2.60 0.03 2 1403 153 153 ASN HB3 H 2.50 0.03 2 1404 153 153 ASN HD21 H 7.40 0.03 1 1405 153 153 ASN HD22 H 6.70 0.03 1 1406 153 153 ASN C C 174.79 0.1 1 1407 153 153 ASN CA C 52.09 0.5 1 1408 153 153 ASN CB C 39.14 0.5 1 1409 153 153 ASN CG C 177.20 0.1 1 1410 153 153 ASN N N 125.29 0.25 1 1411 153 153 ASN ND2 N 111.30 0.25 1 1412 154 154 GLY H H 6.76 0.03 1 1413 154 154 GLY HA2 H 3.85 0.03 2 1414 154 154 GLY HA3 H 3.70 0.03 2 1415 154 154 GLY C C 173.79 0.1 1 1416 154 154 GLY CA C 45.25 0.5 1 1417 154 154 GLY N N 107.90 0.25 1 1418 155 155 THR H H 8.06 0.03 1 1419 155 155 THR HA H 4.35 0.03 1 1420 155 155 THR HB H 4.15 0.03 1 1421 155 155 THR HG2 H 1.17 0.03 1 1422 155 155 THR CA C 62.00 0.5 1 1423 155 155 THR CB C 69.93 0.5 1 1424 155 155 THR CG2 C 21.77 0.5 1 1425 155 155 THR N N 114.13 0.25 1 1426 156 156 THR H H 8.36 0.03 1 1427 156 156 THR HA H 4.52 0.03 1 1428 156 156 THR HB H 4.13 0.03 1 1429 156 156 THR HG2 H 1.20 0.03 1 1430 156 156 THR C C 172.66 0.1 1 1431 156 156 THR CA C 60.48 0.5 1 1432 156 156 THR CB C 69.50 0.5 1 1433 156 156 THR CG2 C 21.80 0.5 1 1434 156 156 THR N N 120.64 0.25 1 1435 157 157 PRO HA H 4.51 0.03 1 1436 157 157 PRO HB2 H 2.32 0.03 2 1437 157 157 PRO HG2 H 1.98 0.03 2 1438 157 157 PRO HD2 H 3.63 0.03 2 1439 157 157 PRO HD3 H 3.90 0.03 2 1440 157 157 PRO C C 176.89 0.1 1 1441 157 157 PRO CA C 63.00 0.5 1 1442 157 157 PRO CB C 32.30 0.5 1 1443 157 157 PRO CG C 27.82 0.5 1 1444 157 157 PRO CD C 51.25 0.5 1 1445 158 158 THR H H 8.32 0.03 1 1446 158 158 THR HA H 4.32 0.03 1 1447 158 158 THR HB H 4.26 0.03 1 1448 158 158 THR HG2 H 1.20 0.03 1 1449 158 158 THR C C 173.77 0.1 1 1450 158 158 THR CA C 62.68 0.5 1 1451 158 158 THR CB C 69.84 0.5 1 1452 158 158 THR CG2 C 21.84 0.5 1 1453 158 158 THR N N 114.39 0.25 1 1454 159 159 GLU H H 7.97 0.03 1 1455 159 159 GLU HA H 4.15 0.03 1 1456 159 159 GLU HB2 H 1.94 0.03 2 1457 159 159 GLU HB3 H 2.06 0.03 2 1458 159 159 GLU HG2 H 2.19 0.03 2 1459 159 159 GLU C C 180.85 0.1 1 1460 159 159 GLU CA C 58.01 0.5 1 1461 159 159 GLU CB C 31.07 0.5 1 1462 159 159 GLU CG C 36.21 0.5 1 1463 159 159 GLU N N 127.47 0.25 1 stop_ save_