data_15431 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment of the periplasmic oxidoreductase DsbH from Chlamydia ; _BMRB_accession_number 15431 _BMRB_flat_file_name bmr15431.str _Entry_type original _Submission_date 2007-08-15 _Accession_date 2007-08-15 _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 Ulmer Tobias . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 746 "13C chemical shifts" 582 "15N chemical shifts" 141 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-31 update BMRB 'add PubMed ID' 2008-01-30 update BMRB 'complete entry citation' 2007-11-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignment of the periplasmic oxidoreductase DsbH from Chlamydia' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636863 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hung Kuo-Chan . . 2 Mac Thien-Thi . . 3 Ulmer Tobias S. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 1 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 195 _Page_last 196 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'single polypeptide chain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'polypeptide chain' $DsbH stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DsbH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DsbH _Molecular_mass 16487.906 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 144 _Mol_residue_sequence ; ARRRASGENLQQTRPIAAAN LQWESYAEALEHSKQDHKPI GLFFTGSDWCMWCIKMQDQI LQSSEFKHFAGVHLHMVEVD FPQKNHQPEEQRQKNQELKA QYKVTGFPELVFIDAEGKQL ARMGFEPGGGAAYVSKVKSA LKLR ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ARG 3 ARG 4 ARG 5 ALA 6 SER 7 GLY 8 GLU 9 ASN 10 LEU 11 GLN 12 GLN 13 THR 14 ARG 15 PRO 16 ILE 17 ALA 18 ALA 19 ALA 20 ASN 21 LEU 22 GLN 23 TRP 24 GLU 25 SER 26 TYR 27 ALA 28 GLU 29 ALA 30 LEU 31 GLU 32 HIS 33 SER 34 LYS 35 GLN 36 ASP 37 HIS 38 LYS 39 PRO 40 ILE 41 GLY 42 LEU 43 PHE 44 PHE 45 THR 46 GLY 47 SER 48 ASP 49 TRP 50 CYS 51 MET 52 TRP 53 CYS 54 ILE 55 LYS 56 MET 57 GLN 58 ASP 59 GLN 60 ILE 61 LEU 62 GLN 63 SER 64 SER 65 GLU 66 PHE 67 LYS 68 HIS 69 PHE 70 ALA 71 GLY 72 VAL 73 HIS 74 LEU 75 HIS 76 MET 77 VAL 78 GLU 79 VAL 80 ASP 81 PHE 82 PRO 83 GLN 84 LYS 85 ASN 86 HIS 87 GLN 88 PRO 89 GLU 90 GLU 91 GLN 92 ARG 93 GLN 94 LYS 95 ASN 96 GLN 97 GLU 98 LEU 99 LYS 100 ALA 101 GLN 102 TYR 103 LYS 104 VAL 105 THR 106 GLY 107 PHE 108 PRO 109 GLU 110 LEU 111 VAL 112 PHE 113 ILE 114 ASP 115 ALA 116 GLU 117 GLY 118 LYS 119 GLN 120 LEU 121 ALA 122 ARG 123 MET 124 GLY 125 PHE 126 GLU 127 PRO 128 GLY 129 GLY 130 GLY 131 ALA 132 ALA 133 TYR 134 VAL 135 SER 136 LYS 137 VAL 138 LYS 139 SER 140 ALA 141 LEU 142 LYS 143 LEU 144 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2JU5 "Dsbh Oxidoreductase" 100.00 154 100.00 100.00 3.51e-102 DBJ BAA99134 "thioredoxin disulfide isomerase [Chlamydophila pneumoniae J138]" 100.00 166 99.31 99.31 1.90e-100 EMBL CRI33456 "Disulfide bond reductase DsbH [Chlamydia pneumoniae]" 100.00 166 99.31 99.31 1.90e-100 EMBL CRI36320 "Disulfide bond reductase DsbH [Chlamydia pneumoniae]" 100.00 166 99.31 99.31 1.90e-100 EMBL CRI37446 "Disulfide bond reductase DsbH [Chlamydia pneumoniae]" 100.00 166 99.31 99.31 1.90e-100 EMBL CRI38577 "Disulfide bond reductase DsbH [Chlamydia pneumoniae]" 100.00 166 99.31 99.31 1.90e-100 EMBL CRI39708 "Disulfide bond reductase DsbH [Chlamydia pneumoniae]" 100.00 166 99.31 99.31 1.90e-100 GB AAD19064 "Thioredoxin Disulfide Isomerase [Chlamydophila pneumoniae CWL029]" 100.00 166 99.31 99.31 1.90e-100 GB AAF38723 "conserved hypothetical protein [Chlamydophila pneumoniae AR39]" 100.00 166 99.31 99.31 1.90e-100 GB AAP98887 "putative thioredoxin disulfide isomerase [Chlamydophila pneumoniae TW-183]" 100.00 166 99.31 99.31 1.90e-100 GB ACZ32813 "conserved hypothetical protein [Chlamydophila pneumoniae LPCoLN]" 100.00 166 99.31 99.31 1.90e-100 GB ETR79697 "Thioredoxin Disulfide Isomerase [Chlamydia pneumoniae B21]" 100.00 166 99.31 99.31 1.90e-100 REF NP_225121 "disulfide bond reductase [Chlamydophila pneumoniae CWL029]" 100.00 166 99.31 99.31 1.90e-100 REF WP_010883561 "disulfide bond reductase DsbH [Chlamydia pneumoniae]" 100.00 166 99.31 99.31 1.90e-100 SP Q9Z6Y0 "RecName: Full=Disulfide bond reductase DsbH; Short=Disulfide reductase; AltName: Full=Protein-disulfide reductase; Flags: Precu" 100.00 166 99.31 99.31 1.90e-100 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $DsbH 'Chlamydia pneumoniae' 83558 Bacteria . Chlamydia pneumoniae TW-183 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 $DsbH 'recombinant technology' . Escherichia coli . pET44-DsbH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50 mM NaH2PO4/Na2HPO4 pH 6.0, 0.02% w/v NaN3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DsbH 1.0 mM '[U-99% 13C; U-99% 15N]' NaH2PO4/Na2HPO4 50 mM . NaN3 0.02 '% w/v' . H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.0 . pH pressure 1 . atm temperature 298.2 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label water C 13 protons ppm 4.77 internal indirect . . . 0.25144954 $entry_citation $entry_citation water H 1 protons ppm 4.77 internal direct . . . 1 $entry_citation $entry_citation water N 15 protons ppm 4.77 internal indirect . . . 0.10132900 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCACB' '3D HNCA' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'polypeptide chain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA H H 8.20 0.02 1 2 1 1 ALA HA H 4.23 0.02 1 3 1 1 ALA HB H 1.36 0.02 1 4 1 1 ALA C C 177.9 0.3 1 5 1 1 ALA CA C 52.7 0.3 1 6 1 1 ALA CB C 18.9 0.3 1 7 1 1 ALA N N 122.8 0.3 1 8 2 2 ARG H H 8.19 0.02 1 9 2 2 ARG HA H 4.27 0.02 1 10 2 2 ARG HB2 H 1.82 0.02 2 11 2 2 ARG HB3 H 1.76 0.02 2 12 2 2 ARG HD2 H 3.18 0.02 1 13 2 2 ARG HG2 H 1.62 0.02 1 14 2 2 ARG C C 176.4 0.3 1 15 2 2 ARG CA C 56.2 0.3 1 16 2 2 ARG CB C 30.5 0.3 1 17 2 2 ARG CD C 43.3 0.3 1 18 2 2 ARG CG C 27.0 0.3 1 19 2 2 ARG N N 120.2 0.3 1 20 3 3 ARG H H 8.34 0.02 1 21 3 3 ARG HA H 4.32 0.02 1 22 3 3 ARG HB2 H 1.83 0.02 2 23 3 3 ARG HB3 H 1.76 0.02 2 24 3 3 ARG HD2 H 3.18 0.02 1 25 3 3 ARG HG2 H 1.62 0.02 1 26 3 3 ARG C C 176.3 0.3 1 27 3 3 ARG CA C 56.2 0.3 1 28 3 3 ARG CB C 30.8 0.3 1 29 3 3 ARG CD C 43.3 0.3 1 30 3 3 ARG CG C 27.0 0.3 1 31 3 3 ARG N N 122.5 0.3 1 32 4 4 ARG H H 8.43 0.02 1 33 4 4 ARG HA H 4.30 0.02 1 34 4 4 ARG HB2 H 1.83 0.02 2 35 4 4 ARG HB3 H 1.76 0.02 2 36 4 4 ARG HD2 H 3.17 0.02 1 37 4 4 ARG HG2 H 1.62 0.02 1 38 4 4 ARG C C 176.1 0.3 1 39 4 4 ARG CA C 56.2 0.3 1 40 4 4 ARG CB C 30.6 0.3 1 41 4 4 ARG CD C 43.3 0.3 1 42 4 4 ARG CG C 27.0 0.3 1 43 4 4 ARG N N 122.9 0.3 1 44 5 5 ALA H H 8.45 0.02 1 45 5 5 ALA HA H 4.35 0.02 1 46 5 5 ALA HB H 1.41 0.02 1 47 5 5 ALA C C 177.7 0.3 1 48 5 5 ALA CA C 52.5 0.3 1 49 5 5 ALA CB C 19.1 0.3 1 50 5 5 ALA N N 125.9 0.3 1 51 6 6 SER H H 8.34 0.02 1 52 6 6 SER HA H 4.42 0.02 1 53 6 6 SER HB2 H 3.89 0.02 1 54 6 6 SER C C 175.2 0.3 1 55 6 6 SER CA C 58.6 0.3 1 56 6 6 SER CB C 63.8 0.3 1 57 6 6 SER N N 115.2 0.3 1 58 7 7 GLY H H 8.43 0.02 1 59 7 7 GLY HA2 H 3.98 0.02 1 60 7 7 GLY C C 174.2 0.3 1 61 7 7 GLY CA C 45.4 0.3 1 62 7 7 GLY N N 110.6 0.3 1 63 8 8 GLU H H 8.24 0.02 1 64 8 8 GLU HA H 4.26 0.02 1 65 8 8 GLU HB2 H 2.02 0.02 2 66 8 8 GLU HB3 H 1.89 0.02 2 67 8 8 GLU HG2 H 2.23 0.02 1 68 8 8 GLU C C 176.2 0.3 1 69 8 8 GLU CA C 56.6 0.3 1 70 8 8 GLU CB C 30.2 0.3 1 71 8 8 GLU CG C 36.2 0.3 1 72 8 8 GLU N N 120.4 0.3 1 73 9 9 ASN H H 8.54 0.02 1 74 9 9 ASN HA H 4.69 0.02 1 75 9 9 ASN HB2 H 2.72 0.02 2 76 9 9 ASN HB3 H 2.84 0.02 2 77 9 9 ASN C C 175.2 0.3 1 78 9 9 ASN CA C 53.2 0.3 1 79 9 9 ASN CB C 38.4 0.3 1 80 9 9 ASN N N 119.6 0.3 1 81 10 10 LEU H H 8.24 0.02 1 82 10 10 LEU HA H 4.30 0.02 1 83 10 10 LEU HB2 H 1.63 0.02 2 84 10 10 LEU HB3 H 1.58 0.02 2 85 10 10 LEU HD1 H 0.83 0.02 1 86 10 10 LEU HD2 H 0.90 0.02 1 87 10 10 LEU HG H 1.58 0.02 1 88 10 10 LEU C C 177.4 0.3 1 89 10 10 LEU CA C 55.4 0.3 1 90 10 10 LEU CB C 41.9 0.3 1 91 10 10 LEU CD1 C 23.2 0.3 1 92 10 10 LEU CD2 C 24.9 0.3 1 93 10 10 LEU CG C 26.9 0.3 1 94 10 10 LEU N N 122.6 0.3 1 95 11 11 GLN H H 8.34 0.02 1 96 11 11 GLN HA H 4.30 0.02 1 97 11 11 GLN HB2 H 2.09 0.02 2 98 11 11 GLN HB3 H 2.00 0.02 2 99 11 11 GLN HG2 H 2.35 0.02 1 100 11 11 GLN C C 176.0 0.3 1 101 11 11 GLN CA C 55.9 0.3 1 102 11 11 GLN CB C 29.1 0.3 1 103 11 11 GLN CG C 33.8 0.3 1 104 11 11 GLN N N 120.4 0.3 1 105 12 12 GLN H H 8.34 0.02 1 106 12 12 GLN HA H 4.38 0.02 1 107 12 12 GLN HB2 H 2.10 0.02 2 108 12 12 GLN HB3 H 1.98 0.02 2 109 12 12 GLN HG2 H 2.35 0.02 1 110 12 12 GLN C C 176.1 0.3 1 111 12 12 GLN CA C 55.8 0.3 1 112 12 12 GLN CB C 29.5 0.3 1 113 12 12 GLN CG C 34.0 0.3 1 114 12 12 GLN N N 121.2 0.3 1 115 13 13 THR H H 8.21 0.02 1 116 13 13 THR HA H 4.30 0.02 1 117 13 13 THR HB H 4.15 0.02 1 118 13 13 THR HG2 H 1.18 0.02 1 119 13 13 THR C C 174.2 0.3 1 120 13 13 THR CA C 61.9 0.3 1 121 13 13 THR CB C 69.7 0.3 1 122 13 13 THR CG2 C 21.7 0.3 1 123 13 13 THR N N 115.8 0.3 1 124 14 14 ARG H H 8.33 0.02 1 125 14 14 ARG HA H 4.64 0.02 1 126 14 14 ARG HB2 H 1.82 0.02 2 127 14 14 ARG HB3 H 1.72 0.02 2 128 14 14 ARG HD2 H 3.19 0.02 1 129 14 14 ARG HG2 H 1.65 0.02 1 130 14 14 ARG CA C 53.9 0.3 1 131 14 14 ARG CB C 30.2 0.3 1 132 14 14 ARG CD C 43.3 0.3 1 133 14 14 ARG CG C 26.7 0.3 1 134 14 14 ARG N N 124.6 0.3 1 135 15 15 PRO HA H 4.42 0.02 1 136 15 15 PRO HB2 H 2.25 0.02 2 137 15 15 PRO HB3 H 1.85 0.02 2 138 15 15 PRO HD2 H 3.79 0.02 2 139 15 15 PRO HD3 H 3.60 0.02 2 140 15 15 PRO HG2 H 1.99 0.02 1 141 15 15 PRO C C 176.8 0.3 1 142 15 15 PRO CA C 62.9 0.3 1 143 15 15 PRO CB C 31.9 0.3 1 144 15 15 PRO CD C 50.6 0.3 1 145 15 15 PRO CG C 27.3 0.3 1 146 16 16 ILE H H 8.23 0.02 1 147 16 16 ILE HA H 4.08 0.02 1 148 16 16 ILE HB H 1.81 0.02 1 149 16 16 ILE HD1 H 0.85 0.02 1 150 16 16 ILE HG12 H 1.48 0.02 2 151 16 16 ILE HG13 H 1.18 0.02 2 152 16 16 ILE HG2 H 0.89 0.02 1 153 16 16 ILE C C 176.0 0.3 1 154 16 16 ILE CA C 61.1 0.3 1 155 16 16 ILE CB C 38.6 0.3 1 156 16 16 ILE CD1 C 12.8 0.3 1 157 16 16 ILE CG1 C 27.3 0.3 1 158 16 16 ILE CG2 C 17.3 0.3 1 159 16 16 ILE N N 121.5 0.3 1 160 17 17 ALA H H 8.33 0.02 1 161 17 17 ALA HA H 4.27 0.02 1 162 17 17 ALA HB H 1.35 0.02 1 163 17 17 ALA C C 177.1 0.3 1 164 17 17 ALA CA C 52.3 0.3 1 165 17 17 ALA CB C 19.2 0.3 1 166 17 17 ALA N N 128.2 0.3 1 167 18 18 ALA H H 8.24 0.02 1 168 18 18 ALA HA H 4.27 0.02 1 169 18 18 ALA HB H 1.34 0.02 1 170 18 18 ALA C C 177.1 0.3 1 171 18 18 ALA CA C 52.3 0.3 1 172 18 18 ALA CB C 19.3 0.3 1 173 18 18 ALA N N 123.1 0.3 1 174 19 19 ALA H H 8.21 0.02 1 175 19 19 ALA HA H 4.28 0.02 1 176 19 19 ALA HB H 1.34 0.02 1 177 19 19 ALA C C 176.8 0.3 1 178 19 19 ALA CA C 52.2 0.3 1 179 19 19 ALA CB C 19.2 0.3 1 180 19 19 ALA N N 123.4 0.3 1 181 20 20 ASN H H 8.19 0.02 1 182 20 20 ASN HA H 4.80 0.02 1 183 20 20 ASN HB2 H 2.87 0.02 2 184 20 20 ASN HB3 H 2.66 0.02 2 185 20 20 ASN HD21 H 7.62 0.02 1 186 20 20 ASN HD22 H 7.01 0.02 1 187 20 20 ASN C C 174.8 0.3 1 188 20 20 ASN CA C 52.2 0.3 1 189 20 20 ASN CB C 40.2 0.3 1 190 20 20 ASN N N 117.2 0.3 1 191 21 21 LEU H H 8.46 0.02 1 192 21 21 LEU HA H 4.05 0.02 1 193 21 21 LEU HB2 H 1.10 0.02 1 194 21 21 LEU HD1 H 0.57 0.02 1 195 21 21 LEU HD2 H 0.38 0.02 1 196 21 21 LEU HG H 1.00 0.02 1 197 21 21 LEU C C 175.7 0.3 1 198 21 21 LEU CA C 55.2 0.3 1 199 21 21 LEU CB C 42.3 0.3 1 200 21 21 LEU CD1 C 24.9 0.3 1 201 21 21 LEU CD2 C 24.9 0.3 1 202 21 21 LEU CG C 26.7 0.3 1 203 21 21 LEU N N 122.9 0.3 1 204 22 22 GLN H H 8.80 0.02 1 205 22 22 GLN HA H 4.39 0.02 1 206 22 22 GLN HB2 H 2.09 0.02 2 207 22 22 GLN HB3 H 1.95 0.02 2 208 22 22 GLN HG2 H 2.29 0.02 1 209 22 22 GLN C C 174.4 0.3 1 210 22 22 GLN CA C 54.2 0.3 1 211 22 22 GLN CB C 28.2 0.3 1 212 22 22 GLN CG C 33.6 0.3 1 213 22 22 GLN N N 126.3 0.3 1 214 23 23 TRP H H 8.12 0.02 1 215 23 23 TRP HA H 4.70 0.02 1 216 23 23 TRP HB2 H 3.52 0.02 2 217 23 23 TRP HB3 H 2.95 0.02 2 218 23 23 TRP HD1 H 7.28 0.02 1 219 23 23 TRP HE1 H 9.95 0.02 1 220 23 23 TRP HZ2 H 7.20 0.02 1 221 23 23 TRP C C 176.6 0.3 1 222 23 23 TRP CA C 57.1 0.3 1 223 23 23 TRP CB C 29.8 0.3 1 224 23 23 TRP CD1 C 128.2 0.3 1 225 23 23 TRP CZ2 C 114.0 0.3 1 226 23 23 TRP N N 126.7 0.3 1 227 23 23 TRP NE1 N 128.7 0.3 1 228 24 24 GLU H H 9.65 0.02 1 229 24 24 GLU HA H 4.80 0.02 1 230 24 24 GLU HB2 H 1.76 0.02 1 231 24 24 GLU HG2 H 2.46 0.02 1 232 24 24 GLU C C 176.9 0.3 1 233 24 24 GLU CA C 54.9 0.3 1 234 24 24 GLU CB C 33.6 0.3 1 235 24 24 GLU CG C 37.2 0.3 1 236 24 24 GLU N N 124.8 0.3 1 237 25 25 SER H H 9.03 0.02 1 238 25 25 SER HA H 4.70 0.02 1 239 25 25 SER HB2 H 4.35 0.02 2 240 25 25 SER HB3 H 4.12 0.02 2 241 25 25 SER C C 174.6 0.3 1 242 25 25 SER CA C 57.7 0.3 1 243 25 25 SER CB C 64.6 0.3 1 244 25 25 SER N N 118.0 0.3 1 245 26 26 TYR H H 9.25 0.02 1 246 26 26 TYR HA H 4.05 0.02 1 247 26 26 TYR HB2 H 3.03 0.02 2 248 26 26 TYR HB3 H 2.95 0.02 2 249 26 26 TYR HD1 H 7.07 0.02 3 250 26 26 TYR HD2 H 6.82 0.02 3 251 26 26 TYR HE1 H 6.62 0.02 1 252 26 26 TYR C C 175.8 0.3 1 253 26 26 TYR CA C 62.6 0.3 1 254 26 26 TYR CB C 38.0 0.3 1 255 26 26 TYR CD1 C 133.3 0.3 1 256 26 26 TYR CE1 C 117.0 0.3 1 257 26 26 TYR N N 122.7 0.3 1 258 27 27 ALA H H 8.58 0.02 1 259 27 27 ALA HA H 3.78 0.02 1 260 27 27 ALA HB H 1.41 0.02 1 261 27 27 ALA C C 181.1 0.3 1 262 27 27 ALA CA C 55.1 0.3 1 263 27 27 ALA CB C 18.4 0.3 1 264 27 27 ALA N N 117.2 0.3 1 265 28 28 GLU H H 7.59 0.02 1 266 28 28 GLU HA H 3.72 0.02 1 267 28 28 GLU HB2 H 2.10 0.02 2 268 28 28 GLU HB3 H 1.85 0.02 2 269 28 28 GLU HG2 H 2.33 0.02 2 270 28 28 GLU HG3 H 2.18 0.02 2 271 28 28 GLU C C 177.5 0.3 1 272 28 28 GLU CA C 58.3 0.3 1 273 28 28 GLU CB C 29.8 0.3 1 274 28 28 GLU CG C 36.7 0.3 1 275 28 28 GLU N N 118.4 0.3 1 276 29 29 ALA H H 8.61 0.02 1 277 29 29 ALA HA H 3.78 0.02 1 278 29 29 ALA HB H 1.20 0.02 1 279 29 29 ALA C C 179.6 0.3 1 280 29 29 ALA CA C 55.0 0.3 1 281 29 29 ALA CB C 18.8 0.3 1 282 29 29 ALA N N 123.7 0.3 1 283 30 30 LEU H H 7.92 0.02 1 284 30 30 LEU HA H 3.70 0.02 1 285 30 30 LEU HB2 H 1.35 0.02 1 286 30 30 LEU HD1 H 0.69 0.02 1 287 30 30 LEU HD2 H 0.56 0.02 1 288 30 30 LEU HG H 1.28 0.02 1 289 30 30 LEU C C 179.2 0.3 1 290 30 30 LEU CA C 58.5 0.3 1 291 30 30 LEU CB C 42.0 0.3 1 292 30 30 LEU CD1 C 23.0 0.3 1 293 30 30 LEU CD2 C 24.6 0.3 1 294 30 30 LEU CG C 26.9 0.3 1 295 30 30 LEU N N 117.9 0.3 1 296 31 31 GLU H H 7.26 0.02 1 297 31 31 GLU HA H 3.82 0.02 1 298 31 31 GLU HB2 H 1.90 0.02 2 299 31 31 GLU HB3 H 1.84 0.02 2 300 31 31 GLU HG2 H 2.20 0.02 2 301 31 31 GLU HG3 H 2.14 0.02 2 302 31 31 GLU C C 179.9 0.3 1 303 31 31 GLU CA C 59.0 0.3 1 304 31 31 GLU CB C 29.0 0.3 1 305 31 31 GLU CG C 35.6 0.3 1 306 31 31 GLU N N 117.7 0.3 1 307 32 32 HIS H H 8.41 0.02 1 308 32 32 HIS HA H 4.46 0.02 1 309 32 32 HIS HB2 H 2.83 0.02 2 310 32 32 HIS HB3 H 2.36 0.02 2 311 32 32 HIS C C 176.8 0.3 1 312 32 32 HIS CA C 57.2 0.3 1 313 32 32 HIS CB C 27.8 0.3 1 314 32 32 HIS N N 116.2 0.3 1 315 33 33 SER H H 8.66 0.02 1 316 33 33 SER HA H 4.62 0.02 1 317 33 33 SER HB2 H 3.98 0.02 2 318 33 33 SER HB3 H 3.84 0.02 2 319 33 33 SER HG H 5.74 0.02 1 320 33 33 SER C C 178.2 0.3 1 321 33 33 SER CA C 60.7 0.3 1 322 33 33 SER CB C 63.9 0.3 1 323 33 33 SER N N 114.7 0.3 1 324 34 34 LYS H H 7.99 0.02 1 325 34 34 LYS HA H 3.82 0.02 1 326 34 34 LYS HB2 H 1.94 0.02 2 327 34 34 LYS HB3 H 1.90 0.02 2 328 34 34 LYS HD2 H 1.65 0.02 1 329 34 34 LYS HE2 H 2.95 0.02 2 330 34 34 LYS HE3 H 2.89 0.02 2 331 34 34 LYS HG2 H 1.63 0.02 2 332 34 34 LYS HG3 H 1.43 0.02 2 333 34 34 LYS C C 177.3 0.3 1 334 34 34 LYS CA C 59.6 0.3 1 335 34 34 LYS CB C 32.4 0.3 1 336 34 34 LYS CD C 29.5 0.3 1 337 34 34 LYS CE C 42.1 0.3 1 338 34 34 LYS CG C 25.7 0.3 1 339 34 34 LYS N N 119.2 0.3 1 340 35 35 GLN H H 7.10 0.02 1 341 35 35 GLN HA H 4.29 0.02 1 342 35 35 GLN HB3 H 2.19 0.02 1 343 35 35 GLN HG2 H 2.50 0.02 2 344 35 35 GLN HG3 H 2.40 0.02 2 345 35 35 GLN C C 176.9 0.3 1 346 35 35 GLN CA C 57.0 0.3 1 347 35 35 GLN CB C 29.4 0.3 1 348 35 35 GLN CG C 33.4 0.3 1 349 35 35 GLN N N 113.2 0.3 1 350 36 36 ASP H H 8.83 0.02 1 351 36 36 ASP HA H 4.55 0.02 1 352 36 36 ASP HB2 H 3.03 0.02 2 353 36 36 ASP HB3 H 2.52 0.02 2 354 36 36 ASP C C 176.8 0.3 1 355 36 36 ASP CA C 53.5 0.3 1 356 36 36 ASP CB C 41.6 0.3 1 357 36 36 ASP N N 115.6 0.3 1 358 37 37 HIS H H 8.93 0.02 1 359 37 37 HIS HA H 4.47 0.02 1 360 37 37 HIS HB3 H 3.55 0.02 1 361 37 37 HIS C C 174.6 0.3 1 362 37 37 HIS CA C 56.2 0.3 1 363 37 37 HIS CB C 26.3 0.3 1 364 37 37 HIS N N 115.2 0.3 1 365 38 38 LYS H H 9.05 0.02 1 366 38 38 LYS HA H 4.56 0.02 1 367 38 38 LYS HB2 H 1.71 0.02 2 368 38 38 LYS HB3 H 1.43 0.02 2 369 38 38 LYS HD2 H 0.89 0.02 1 370 38 38 LYS HE2 H 2.80 0.02 2 371 38 38 LYS HE3 H 2.57 0.02 2 372 38 38 LYS HG2 H 1.18 0.02 1 373 38 38 LYS CA C 55.5 0.3 1 374 38 38 LYS CB C 31.5 0.3 1 375 38 38 LYS CD C 29.7 0.3 1 376 38 38 LYS CE C 42.3 0.3 1 377 38 38 LYS CG C 25.8 0.3 1 378 38 38 LYS N N 124.4 0.3 1 379 39 39 PRO HA H 4.55 0.02 1 380 39 39 PRO HB2 H 2.23 0.02 2 381 39 39 PRO HB3 H 1.75 0.02 2 382 39 39 PRO HD2 H 4.19 0.02 2 383 39 39 PRO HD3 H 4.00 0.02 2 384 39 39 PRO HG2 H 1.86 0.02 1 385 39 39 PRO CA C 62.8 0.3 1 386 39 39 PRO CB C 32.7 0.3 1 387 39 39 PRO CD C 50.5 0.3 1 388 39 39 PRO CG C 27.5 0.3 1 389 40 40 ILE H H 9.01 0.02 1 390 40 40 ILE HA H 5.04 0.02 1 391 40 40 ILE HB H 1.98 0.02 1 392 40 40 ILE HD1 H 0.74 0.02 1 393 40 40 ILE HG12 H 1.88 0.02 2 394 40 40 ILE HG13 H 0.74 0.02 2 395 40 40 ILE HG2 H 0.79 0.02 1 396 40 40 ILE C C 176.1 0.3 1 397 40 40 ILE CA C 59.3 0.3 1 398 40 40 ILE CB C 39.7 0.3 1 399 40 40 ILE CD1 C 14.4 0.3 1 400 40 40 ILE CG1 C 27.8 0.3 1 401 40 40 ILE CG2 C 17.8 0.3 1 402 40 40 ILE N N 120.7 0.3 1 403 41 41 GLY H H 9.68 0.02 1 404 41 41 GLY HA2 H 4.15 0.02 2 405 41 41 GLY HA3 H 3.16 0.02 2 406 41 41 GLY C C 170.7 0.3 1 407 41 41 GLY CA C 46.4 0.3 1 408 41 41 GLY N N 114.0 0.3 1 409 42 42 LEU H H 8.97 0.02 1 410 42 42 LEU HA H 4.68 0.02 1 411 42 42 LEU HB2 H 2.36 0.02 1 412 42 42 LEU HD1 H 0.79 0.02 1 413 42 42 LEU HD2 H 0.81 0.02 1 414 42 42 LEU HG H 1.77 0.02 1 415 42 42 LEU C C 174.6 0.3 1 416 42 42 LEU CA C 53.3 0.3 1 417 42 42 LEU CB C 42.8 0.3 1 418 42 42 LEU CD1 C 23.0 0.3 1 419 42 42 LEU CD2 C 27.2 0.3 1 420 42 42 LEU CG C 26.4 0.3 1 421 42 42 LEU N N 124.9 0.3 1 422 43 43 PHE H H 9.39 0.02 1 423 43 43 PHE HA H 5.38 0.02 1 424 43 43 PHE HB2 H 3.29 0.02 2 425 43 43 PHE HB3 H 2.82 0.02 2 426 43 43 PHE HD1 H 7.10 0.02 3 427 43 43 PHE HD2 H 6.93 0.02 3 428 43 43 PHE C C 172.8 0.3 1 429 43 43 PHE CA C 54.9 0.3 1 430 43 43 PHE CB C 39.7 0.3 1 431 43 43 PHE N N 125.3 0.3 1 432 44 44 PHE H H 9.34 0.02 1 433 44 44 PHE HA H 5.08 0.02 1 434 44 44 PHE HB2 H 3.32 0.02 2 435 44 44 PHE HB3 H 2.78 0.02 2 436 44 44 PHE HD1 H 7.50 0.02 3 437 44 44 PHE HD2 H 7.28 0.02 3 438 44 44 PHE C C 174.2 0.3 1 439 44 44 PHE CA C 57.9 0.3 1 440 44 44 PHE CB C 39.3 0.3 1 441 44 44 PHE CD1 C 133.9 0.3 1 442 44 44 PHE N N 128.3 0.3 1 443 45 45 THR H H 8.15 0.02 1 444 45 45 THR HA H 4.29 0.02 1 445 45 45 THR HB H 2.29 0.02 1 446 45 45 THR HG2 H 0.68 0.02 1 447 45 45 THR C C 170.1 0.3 1 448 45 45 THR CA C 57.4 0.3 1 449 45 45 THR CB C 69.9 0.3 1 450 45 45 THR CG2 C 17.6 0.3 1 451 45 45 THR N N 117.0 0.3 1 452 46 46 GLY H H 6.51 0.02 1 453 46 46 GLY HA2 H 4.39 0.02 2 454 46 46 GLY HA3 H 2.39 0.02 2 455 46 46 GLY C C 176.4 0.3 1 456 46 46 GLY CA C 45.6 0.3 1 457 46 46 GLY N N 111.1 0.3 1 458 47 47 SER H H 10.78 0.02 1 459 47 47 SER HA H 3.60 0.02 1 460 47 47 SER HB2 H 4.73 0.02 1 461 47 47 SER C C 175.2 0.3 1 462 47 47 SER CA C 62.6 0.3 1 463 47 47 SER CB C 61.9 0.3 1 464 47 47 SER N N 123.0 0.3 1 465 48 48 ASP H H 7.86 0.02 1 466 48 48 ASP HA H 4.80 0.02 1 467 48 48 ASP HB2 H 3.12 0.02 2 468 48 48 ASP HB3 H 2.67 0.02 2 469 48 48 ASP C C 176.6 0.3 1 470 48 48 ASP CA C 52.3 0.3 1 471 48 48 ASP CB C 40.2 0.3 1 472 48 48 ASP N N 115.4 0.3 1 473 49 49 TRP H H 7.14 0.02 1 474 49 49 TRP HA H 4.90 0.02 1 475 49 49 TRP HB2 H 3.42 0.02 2 476 49 49 TRP HB3 H 2.90 0.02 2 477 49 49 TRP HD1 H 7.95 0.02 1 478 49 49 TRP HE1 H 10.67 0.02 1 479 49 49 TRP HZ2 H 7.21 0.02 1 480 49 49 TRP C C 174.3 0.3 1 481 49 49 TRP CA C 56.7 0.3 1 482 49 49 TRP CB C 31.2 0.3 1 483 49 49 TRP CD1 C 128.5 0.3 1 484 49 49 TRP CZ2 C 113.9 0.3 1 485 49 49 TRP N N 112.8 0.3 1 486 49 49 TRP NE1 N 130.1 0.3 1 487 50 50 CYS H H 7.08 0.02 1 488 50 50 CYS HA H 4.28 0.02 1 489 50 50 CYS HB2 H 1.49 0.02 2 490 50 50 CYS HB3 H 1.44 0.02 2 491 50 50 CYS C C 173.7 0.3 1 492 50 50 CYS CA C 54.2 0.3 1 493 50 50 CYS CB C 41.5 0.3 1 494 50 50 CYS N N 123.0 0.3 1 495 51 51 MET H H 8.73 0.02 1 496 51 51 MET HA H 4.04 0.02 1 497 51 51 MET HB2 H 2.03 0.02 2 498 51 51 MET HB3 H 1.76 0.02 2 499 51 51 MET HE H 1.64 0.02 1 500 51 51 MET HG2 H 2.41 0.02 2 501 51 51 MET HG3 H 2.15 0.02 2 502 51 51 MET C C 179.6 0.3 1 503 51 51 MET CA C 59.3 0.3 1 504 51 51 MET CB C 31.7 0.3 1 505 51 51 MET CE C 16.7 0.3 1 506 51 51 MET CG C 30.9 0.3 1 507 51 51 MET N N 132.5 0.3 1 508 52 52 TRP H H 9.32 0.02 1 509 52 52 TRP HA H 4.13 0.02 1 510 52 52 TRP HB2 H 3.15 0.02 2 511 52 52 TRP HB3 H 3.02 0.02 2 512 52 52 TRP HD1 H 7.41 0.02 1 513 52 52 TRP HE1 H 10.20 0.02 1 514 52 52 TRP HH2 H 7.22 0.02 1 515 52 52 TRP HZ2 H 7.50 0.02 1 516 52 52 TRP C C 177.8 0.3 1 517 52 52 TRP CA C 59.7 0.3 1 518 52 52 TRP CB C 28.5 0.3 1 519 52 52 TRP CD1 C 127.6 0.3 1 520 52 52 TRP CH2 C 124.4 0.3 1 521 52 52 TRP CZ2 C 114.8 0.3 1 522 52 52 TRP N N 119.4 0.3 1 523 52 52 TRP NE1 N 129.1 0.3 1 524 53 53 CYS H H 8.38 0.02 1 525 53 53 CYS HA H 4.28 0.02 1 526 53 53 CYS HB2 H 3.59 0.02 2 527 53 53 CYS HB3 H 3.53 0.02 2 528 53 53 CYS C C 175.4 0.3 1 529 53 53 CYS CA C 63.7 0.3 1 530 53 53 CYS CB C 31.8 0.3 1 531 53 53 CYS N N 117.3 0.3 1 532 54 54 ILE H H 7.68 0.02 1 533 54 54 ILE HA H 3.68 0.02 1 534 54 54 ILE HB H 1.82 0.02 1 535 54 54 ILE HD1 H 0.68 0.02 1 536 54 54 ILE HG12 H 1.53 0.02 2 537 54 54 ILE HG13 H 1.13 0.02 2 538 54 54 ILE HG2 H 0.88 0.02 1 539 54 54 ILE C C 178.2 0.3 1 540 54 54 ILE CA C 64.6 0.3 1 541 54 54 ILE CB C 38.1 0.3 1 542 54 54 ILE CD1 C 12.6 0.3 1 543 54 54 ILE CG1 C 29.2 0.3 1 544 54 54 ILE CG2 C 17.1 0.3 1 545 54 54 ILE N N 122.7 0.3 1 546 55 55 LYS H H 7.65 0.02 1 547 55 55 LYS HA H 4.11 0.02 1 548 55 55 LYS HB3 H 1.51 0.02 1 549 55 55 LYS HD2 H 1.35 0.02 2 550 55 55 LYS HD3 H 1.07 0.02 2 551 55 55 LYS HE2 H 2.54 0.02 1 552 55 55 LYS HG2 H 1.26 0.02 1 553 55 55 LYS C C 178.4 0.3 1 554 55 55 LYS CA C 59.5 0.3 1 555 55 55 LYS CB C 32.0 0.3 1 556 55 55 LYS CD C 29.1 0.3 1 557 55 55 LYS CE C 41.7 0.3 1 558 55 55 LYS CG C 25.1 0.3 1 559 55 55 LYS N N 118.5 0.3 1 560 56 56 MET H H 8.18 0.02 1 561 56 56 MET HA H 4.00 0.02 1 562 56 56 MET HB2 H 2.61 0.02 2 563 56 56 MET HB3 H 2.16 0.02 2 564 56 56 MET HE H 1.82 0.02 1 565 56 56 MET HG2 H 2.40 0.02 1 566 56 56 MET C C 178.5 0.3 1 567 56 56 MET CA C 60.4 0.3 1 568 56 56 MET CB C 31.8 0.3 1 569 56 56 MET CE C 19.0 0.3 1 570 56 56 MET CG C 33.2 0.3 1 571 56 56 MET N N 118.3 0.3 1 572 57 57 GLN H H 8.44 0.02 1 573 57 57 GLN HA H 3.74 0.02 1 574 57 57 GLN HB3 H 2.31 0.02 1 575 57 57 GLN HG2 H 2.39 0.02 1 576 57 57 GLN C C 175.7 0.3 1 577 57 57 GLN CA C 60.2 0.3 1 578 57 57 GLN CB C 28.4 0.3 1 579 57 57 GLN CG C 34.0 0.3 1 580 57 57 GLN N N 121.7 0.3 1 581 58 58 ASP H H 8.31 0.02 1 582 58 58 ASP HA H 4.26 0.02 1 583 58 58 ASP HB2 H 2.71 0.02 2 584 58 58 ASP HB3 H 2.63 0.02 2 585 58 58 ASP C C 178.0 0.3 1 586 58 58 ASP CA C 57.5 0.3 1 587 58 58 ASP CB C 41.5 0.3 1 588 58 58 ASP N N 116.0 0.3 1 589 59 59 GLN H H 8.75 0.02 1 590 59 59 GLN HA H 4.27 0.02 1 591 59 59 GLN HB2 H 2.25 0.02 2 592 59 59 GLN HB3 H 2.16 0.02 2 593 59 59 GLN HE21 H 7.77 0.02 1 594 59 59 GLN HE22 H 7.00 0.02 1 595 59 59 GLN HG2 H 2.80 0.02 2 596 59 59 GLN HG3 H 2.50 0.02 2 597 59 59 GLN C C 176.8 0.3 1 598 59 59 GLN CA C 57.6 0.3 1 599 59 59 GLN CB C 30.2 0.3 1 600 59 59 GLN CG C 34.4 0.3 1 601 59 59 GLN N N 112.6 0.3 1 602 60 60 ILE H H 7.45 0.02 1 603 60 60 ILE HA H 4.02 0.02 1 604 60 60 ILE HB H 1.73 0.02 1 605 60 60 ILE HD1 H 0.43 0.02 1 606 60 60 ILE HG12 H 1.41 0.02 2 607 60 60 ILE HG13 H 0.60 0.02 2 608 60 60 ILE HG2 H -0.11 0.02 1 609 60 60 ILE C C 177.9 0.3 1 610 60 60 ILE CA C 62.7 0.3 1 611 60 60 ILE CB C 39.0 0.3 1 612 60 60 ILE CD1 C 13.7 0.3 1 613 60 60 ILE CG1 C 27.6 0.3 1 614 60 60 ILE CG2 C 17.2 0.3 1 615 60 60 ILE N N 113.1 0.3 1 616 61 61 LEU H H 7.99 0.02 1 617 61 61 LEU HA H 3.39 0.02 1 618 61 61 LEU HB2 H 1.89 0.02 2 619 61 61 LEU HB3 H 1.14 0.02 2 620 61 61 LEU HD1 H -0.24 0.02 1 621 61 61 LEU HD2 H -0.18 0.02 1 622 61 61 LEU HG H 0.87 0.02 1 623 61 61 LEU C C 175.8 0.3 1 624 61 61 LEU CA C 58.2 0.3 1 625 61 61 LEU CB C 39.8 0.3 1 626 61 61 LEU CD1 C 21.5 0.3 1 627 61 61 LEU CD2 C 24.6 0.3 1 628 61 61 LEU CG C 26.6 0.3 1 629 61 61 LEU N N 119.6 0.3 1 630 62 62 GLN H H 7.55 0.02 1 631 62 62 GLN HA H 4.45 0.02 1 632 62 62 GLN HB2 H 2.48 0.02 2 633 62 62 GLN HB3 H 2.04 0.02 2 634 62 62 GLN HG2 H 2.55 0.02 2 635 62 62 GLN HG3 H 2.42 0.02 2 636 62 62 GLN C C 177.2 0.3 1 637 62 62 GLN CA C 54.4 0.3 1 638 62 62 GLN CB C 27.4 0.3 1 639 62 62 GLN CG C 33.7 0.3 1 640 62 62 GLN N N 107.9 0.3 1 641 63 63 SER H H 7.55 0.02 1 642 63 63 SER HA H 4.41 0.02 1 643 63 63 SER HB2 H 4.58 0.02 2 644 63 63 SER HB3 H 4.28 0.02 2 645 63 63 SER C C 175.1 0.3 1 646 63 63 SER CA C 58.6 0.3 1 647 63 63 SER CB C 64.8 0.3 1 648 63 63 SER N N 115.7 0.3 1 649 64 64 SER H H 9.40 0.02 1 650 64 64 SER HA H 4.03 0.02 1 651 64 64 SER HB2 H 3.92 0.02 1 652 64 64 SER C C 177.6 0.3 1 653 64 64 SER CA C 62.2 0.3 1 654 64 64 SER CB C 62.5 0.3 1 655 64 64 SER N N 119.8 0.3 1 656 65 65 GLU H H 9.91 0.02 1 657 65 65 GLU HA H 4.07 0.02 1 658 65 65 GLU HB2 H 1.94 0.02 2 659 65 65 GLU HB3 H 1.88 0.02 2 660 65 65 GLU HG2 H 2.51 0.02 2 661 65 65 GLU HG3 H 2.34 0.02 2 662 65 65 GLU C C 179.7 0.3 1 663 65 65 GLU CA C 61.1 0.3 1 664 65 65 GLU CB C 27.9 0.3 1 665 65 65 GLU CG C 37.4 0.3 1 666 65 65 GLU N N 119.6 0.3 1 667 66 66 PHE HA H 3.92 0.02 1 668 66 66 PHE HB2 H 3.48 0.02 2 669 66 66 PHE HB3 H 2.65 0.02 2 670 66 66 PHE HD1 H 7.29 0.02 3 671 66 66 PHE HD2 H 7.08 0.02 3 672 66 66 PHE C C 176.8 0.3 1 673 66 66 PHE CA C 62.4 0.3 1 674 66 66 PHE CB C 40.2 0.3 1 675 66 66 PHE CD1 C 132.7 0.3 1 676 66 66 PHE N N 122.3 0.3 1 677 67 67 LYS H H 8.73 0.02 1 678 67 67 LYS HA H 3.84 0.02 1 679 67 67 LYS HB2 H 1.84 0.02 2 680 67 67 LYS HB3 H 1.67 0.02 2 681 67 67 LYS HD2 H 1.41 0.02 1 682 67 67 LYS HE2 H 2.91 0.02 2 683 67 67 LYS HE3 H 2.87 0.02 2 684 67 67 LYS HG2 H 1.35 0.02 1 685 67 67 LYS C C 180.1 0.3 1 686 67 67 LYS CA C 61.2 0.3 1 687 67 67 LYS CB C 32.0 0.3 1 688 67 67 LYS CD C 29.2 0.3 1 689 67 67 LYS CE C 42.3 0.3 1 690 67 67 LYS CG C 25.1 0.3 1 691 67 67 LYS N N 118.6 0.3 1 692 68 68 HIS H H 8.15 0.02 1 693 68 68 HIS HA H 4.30 0.02 1 694 68 68 HIS HB2 H 3.27 0.02 2 695 68 68 HIS HB3 H 3.17 0.02 2 696 68 68 HIS C C 176.9 0.3 1 697 68 68 HIS CA C 59.3 0.3 1 698 68 68 HIS CB C 29.5 0.3 1 699 68 68 HIS N N 117.6 0.3 1 700 69 69 PHE H H 7.62 0.02 1 701 69 69 PHE HA H 4.20 0.02 1 702 69 69 PHE HB2 H 3.31 0.02 2 703 69 69 PHE HB3 H 2.67 0.02 2 704 69 69 PHE HD1 H 6.85 0.02 3 705 69 69 PHE HD2 H 6.68 0.02 3 706 69 69 PHE C C 176.9 0.3 1 707 69 69 PHE CA C 60.6 0.3 1 708 69 69 PHE CB C 40.2 0.3 1 709 69 69 PHE N N 119.1 0.3 1 710 70 70 ALA H H 9.33 0.02 1 711 70 70 ALA HA H 3.16 0.02 1 712 70 70 ALA HB H 1.01 0.02 1 713 70 70 ALA C C 180.0 0.3 1 714 70 70 ALA CA C 54.4 0.3 1 715 70 70 ALA CB C 18.4 0.3 1 716 70 70 ALA N N 121.8 0.3 1 717 71 71 GLY H H 7.71 0.02 1 718 71 71 GLY HA2 H 3.83 0.02 2 719 71 71 GLY HA3 H 3.65 0.02 2 720 71 71 GLY C C 175.8 0.3 1 721 71 71 GLY CA C 46.8 0.3 1 722 71 71 GLY N N 103.3 0.3 1 723 72 72 VAL H H 6.80 0.02 1 724 72 72 VAL HA H 3.66 0.02 1 725 72 72 VAL HB H 1.47 0.02 1 726 72 72 VAL HG1 H 0.66 0.02 1 727 72 72 VAL HG2 H 0.10 0.02 1 728 72 72 VAL C C 177.3 0.3 1 729 72 72 VAL CA C 64.4 0.3 1 730 72 72 VAL CB C 33.3 0.3 1 731 72 72 VAL CG1 C 21.6 0.3 1 732 72 72 VAL CG2 C 20.6 0.3 1 733 72 72 VAL N N 117.7 0.3 1 734 73 73 HIS H H 7.63 0.02 1 735 73 73 HIS HA H 4.41 0.02 1 736 73 73 HIS HB2 H 2.54 0.02 2 737 73 73 HIS HB3 H 1.71 0.02 2 738 73 73 HIS C C 174.6 0.3 1 739 73 73 HIS CA C 57.9 0.3 1 740 73 73 HIS CB C 32.7 0.3 1 741 73 73 HIS N N 113.2 0.3 1 742 74 74 LEU H H 8.09 0.02 1 743 74 74 LEU HA H 5.22 0.02 1 744 74 74 LEU HB2 H 1.47 0.02 2 745 74 74 LEU HB3 H 1.32 0.02 2 746 74 74 LEU HD1 H 0.95 0.02 1 747 74 74 LEU HD2 H 0.75 0.02 1 748 74 74 LEU HG H 0.95 0.02 1 749 74 74 LEU C C 176.4 0.3 1 750 74 74 LEU CA C 53.5 0.3 1 751 74 74 LEU CB C 47.5 0.3 1 752 74 74 LEU CD1 C 26.9 0.3 1 753 74 74 LEU CD2 C 23.6 0.3 1 754 74 74 LEU CG C 26.9 0.3 1 755 74 74 LEU N N 115.5 0.3 1 756 75 75 HIS H H 8.31 0.02 1 757 75 75 HIS HA H 4.79 0.02 1 758 75 75 HIS HB3 H 2.89 0.02 1 759 75 75 HIS C C 173.7 0.3 1 760 75 75 HIS CA C 54.9 0.3 1 761 75 75 HIS CB C 30.5 0.3 1 762 75 75 HIS N N 116.0 0.3 1 763 76 76 MET H H 9.28 0.02 1 764 76 76 MET HA H 5.44 0.02 1 765 76 76 MET HB2 H 1.56 0.02 1 766 76 76 MET HE H 1.82 0.02 1 767 76 76 MET HG2 H 1.80 0.02 1 768 76 76 MET C C 174.4 0.3 1 769 76 76 MET CA C 52.6 0.3 1 770 76 76 MET CB C 31.0 0.3 1 771 76 76 MET CE C 15.2 0.3 1 772 76 76 MET CG C 31.6 0.3 1 773 76 76 MET N N 124.5 0.3 1 774 77 77 VAL H H 9.28 0.02 1 775 77 77 VAL HA H 4.96 0.02 1 776 77 77 VAL HB H 2.02 0.02 1 777 77 77 VAL HG1 H 0.91 0.02 1 778 77 77 VAL HG2 H 0.75 0.02 1 779 77 77 VAL C C 174.0 0.3 1 780 77 77 VAL CA C 60.8 0.3 1 781 77 77 VAL CB C 36.4 0.3 1 782 77 77 VAL CG1 C 20.2 0.3 1 783 77 77 VAL CG2 C 21.8 0.3 1 784 77 77 VAL N N 123.1 0.3 1 785 78 78 GLU H H 9.54 0.02 1 786 78 78 GLU HA H 4.18 0.02 1 787 78 78 GLU HB2 H 1.52 0.02 2 788 78 78 GLU HB3 H 0.66 0.02 2 789 78 78 GLU HG2 H 1.47 0.02 1 790 78 78 GLU C C 175.3 0.3 1 791 78 78 GLU CA C 56.4 0.3 1 792 78 78 GLU CB C 30.2 0.3 1 793 78 78 GLU CG C 37.0 0.3 1 794 78 78 GLU N N 131.0 0.3 1 795 79 79 VAL H H 9.18 0.02 1 796 79 79 VAL HA H 3.57 0.02 1 797 79 79 VAL HB H 1.37 0.02 1 798 79 79 VAL HG1 H 0.67 0.02 1 799 79 79 VAL HG2 H 0.14 0.02 1 800 79 79 VAL C C 171.6 0.3 1 801 79 79 VAL CA C 61.2 0.3 1 802 79 79 VAL CB C 29.3 0.3 1 803 79 79 VAL CG1 C 22.6 0.3 1 804 79 79 VAL CG2 C 19.8 0.3 1 805 79 79 VAL N N 133.9 0.3 1 806 80 80 ASP H H 7.93 0.02 1 807 80 80 ASP HA H 4.88 0.02 1 808 80 80 ASP HB2 H 2.09 0.02 2 809 80 80 ASP HB3 H 2.02 0.02 2 810 80 80 ASP C C 176.3 0.3 1 811 80 80 ASP CA C 52.5 0.3 1 812 80 80 ASP CB C 42.4 0.3 1 813 80 80 ASP N N 121.9 0.3 1 814 81 81 PHE H H 8.85 0.02 1 815 81 81 PHE HA H 4.74 0.02 1 816 81 81 PHE HB2 H 3.17 0.02 2 817 81 81 PHE HB3 H 3.05 0.02 2 818 81 81 PHE HD1 H 7.64 0.02 3 819 81 81 PHE HD2 H 7.42 0.02 3 820 81 81 PHE CA C 55.7 0.3 1 821 81 81 PHE CB C 38.2 0.3 1 822 81 81 PHE CD1 C 134.0 0.3 1 823 81 81 PHE N N 126.7 0.3 1 824 82 82 PRO HA H 4.43 0.02 1 825 82 82 PRO HB2 H 2.25 0.02 2 826 82 82 PRO HB3 H 1.86 0.02 2 827 82 82 PRO HD2 H 3.79 0.02 2 828 82 82 PRO HD3 H 3.60 0.02 2 829 82 82 PRO HG2 H 1.99 0.02 1 830 82 82 PRO CA C 63.2 0.3 1 831 82 82 PRO CB C 32.2 0.3 1 832 82 82 PRO CD C 50.6 0.3 1 833 82 82 PRO CG C 27.3 0.3 1 834 83 83 GLN H H 12.04 0.02 1 835 83 83 GLN HA H 4.08 0.02 1 836 83 83 GLN HB2 H 2.10 0.02 1 837 83 83 GLN HE21 H 6.82 0.02 1 838 83 83 GLN HE22 H 6.58 0.02 1 839 83 83 GLN HG2 H 2.20 0.02 2 840 83 83 GLN HG3 H 2.10 0.02 2 841 83 83 GLN C C 177.8 0.3 1 842 83 83 GLN CA C 58.3 0.3 1 843 83 83 GLN CB C 28.7 0.3 1 844 83 83 GLN CG C 34.1 0.3 1 845 83 83 GLN N N 125.0 0.3 1 846 84 84 LYS H H 8.88 0.02 1 847 84 84 LYS HA H 4.36 0.02 1 848 84 84 LYS HB2 H 1.76 0.02 2 849 84 84 LYS HB3 H 1.70 0.02 2 850 84 84 LYS HD2 H 1.69 0.02 1 851 84 84 LYS HE2 H 2.99 0.02 1 852 84 84 LYS HG2 H 1.33 0.02 2 853 84 84 LYS HG3 H 1.27 0.02 2 854 84 84 LYS C C 174.3 0.3 1 855 84 84 LYS CA C 55.0 0.3 1 856 84 84 LYS CB C 31.1 0.3 1 857 84 84 LYS CD C 28.9 0.3 1 858 84 84 LYS CE C 42.0 0.3 1 859 84 84 LYS CG C 24.4 0.3 1 860 84 84 LYS N N 121.7 0.3 1 861 85 85 ASN H H 8.04 0.02 1 862 85 85 ASN HA H 4.42 0.02 1 863 85 85 ASN HB2 H 2.95 0.02 2 864 85 85 ASN HB3 H 2.42 0.02 2 865 85 85 ASN C C 175.0 0.3 1 866 85 85 ASN CA C 53.1 0.3 1 867 85 85 ASN CB C 39.2 0.3 1 868 85 85 ASN N N 121.7 0.3 1 869 86 86 HIS H H 8.91 0.02 1 870 86 86 HIS HA H 4.88 0.02 1 871 86 86 HIS HB2 H 3.33 0.02 2 872 86 86 HIS HB3 H 2.99 0.02 2 873 86 86 HIS C C 175.0 0.3 1 874 86 86 HIS CA C 54.4 0.3 1 875 86 86 HIS CB C 28.9 0.3 1 876 86 86 HIS N N 124.5 0.3 1 877 87 87 GLN H H 8.49 0.02 1 878 87 87 GLN HA H 4.41 0.02 1 879 87 87 GLN HB2 H 2.07 0.02 2 880 87 87 GLN HB3 H 1.97 0.02 2 881 87 87 GLN HG2 H 2.28 0.02 1 882 87 87 GLN CA C 54.2 0.3 1 883 87 87 GLN CB C 28.2 0.3 1 884 87 87 GLN CG C 33.8 0.3 1 885 87 87 GLN N N 122.3 0.3 1 886 88 88 PRO HA H 4.43 0.02 1 887 88 88 PRO HB2 H 2.38 0.02 2 888 88 88 PRO HB3 H 2.05 0.02 2 889 88 88 PRO HD2 H 3.72 0.02 2 890 88 88 PRO HD3 H 3.53 0.02 2 891 88 88 PRO HG2 H 2.05 0.02 2 892 88 88 PRO HG3 H 1.98 0.02 2 893 88 88 PRO CA C 62.6 0.3 1 894 88 88 PRO CB C 32.4 0.3 1 895 88 88 PRO CD C 50.7 0.3 1 896 88 88 PRO CG C 26.7 0.3 1 897 89 89 GLU H H 9.09 0.02 1 898 89 89 GLU HA H 3.85 0.02 1 899 89 89 GLU HB2 H 2.12 0.02 2 900 89 89 GLU HB3 H 2.00 0.02 2 901 89 89 GLU HG2 H 2.36 0.02 1 902 89 89 GLU C C 178.2 0.3 1 903 89 89 GLU CA C 60.2 0.3 1 904 89 89 GLU CB C 29.2 0.3 1 905 89 89 GLU CG C 33.8 0.3 1 906 89 89 GLU N N 124.9 0.3 1 907 90 90 GLU H H 9.45 0.02 1 908 90 90 GLU HA H 4.08 0.02 1 909 90 90 GLU HB2 H 2.02 0.02 1 910 90 90 GLU HG2 H 2.29 0.02 1 911 90 90 GLU C C 178.9 0.3 1 912 90 90 GLU CA C 59.8 0.3 1 913 90 90 GLU CB C 28.3 0.3 1 914 90 90 GLU CG C 33.7 0.3 1 915 90 90 GLU N N 116.8 0.3 1 916 91 91 GLN H H 7.09 0.02 1 917 91 91 GLN HA H 4.09 0.02 1 918 91 91 GLN HB3 H 1.98 0.02 1 919 91 91 GLN HG2 H 2.19 0.02 2 920 91 91 GLN HG3 H 2.11 0.02 2 921 91 91 GLN C C 177.1 0.3 1 922 91 91 GLN CA C 58.0 0.3 1 923 91 91 GLN CB C 28.8 0.3 1 924 91 91 GLN CG C 34.1 0.3 1 925 91 91 GLN N N 120.6 0.3 1 926 92 92 ARG H H 7.92 0.02 1 927 92 92 ARG HA H 3.86 0.02 1 928 92 92 ARG HB3 H 1.91 0.02 1 929 92 92 ARG HD2 H 3.15 0.02 1 930 92 92 ARG HG2 H 1.60 0.02 1 931 92 92 ARG C C 179.7 0.3 1 932 92 92 ARG CA C 59.9 0.3 1 933 92 92 ARG CB C 29.9 0.3 1 934 92 92 ARG CD C 43.3 0.3 1 935 92 92 ARG CG C 27.8 0.3 1 936 92 92 ARG N N 119.4 0.3 1 937 93 93 GLN H H 8.34 0.02 1 938 93 93 GLN HA H 4.03 0.02 1 939 93 93 GLN HB2 H 2.15 0.02 2 940 93 93 GLN HB3 H 2.09 0.02 2 941 93 93 GLN HG2 H 2.52 0.02 2 942 93 93 GLN HG3 H 2.40 0.02 2 943 93 93 GLN C C 178.6 0.3 1 944 93 93 GLN CA C 58.8 0.3 1 945 93 93 GLN CB C 28.0 0.3 1 946 93 93 GLN CG C 33.6 0.3 1 947 93 93 GLN N N 117.2 0.3 1 948 94 94 LYS H H 7.79 0.02 1 949 94 94 LYS HA H 4.21 0.02 1 950 94 94 LYS HB3 H 1.99 0.02 1 951 94 94 LYS HD2 H 1.79 0.02 2 952 94 94 LYS HD3 H 1.62 0.02 2 953 94 94 LYS HE2 H 2.90 0.02 2 954 94 94 LYS HE3 H 2.81 0.02 2 955 94 94 LYS HG2 H 1.58 0.02 2 956 94 94 LYS HG3 H 1.26 0.02 2 957 94 94 LYS C C 178.2 0.3 1 958 94 94 LYS CA C 57.3 0.3 1 959 94 94 LYS CB C 30.4 0.3 1 960 94 94 LYS CD C 27.2 0.3 1 961 94 94 LYS CE C 41.6 0.3 1 962 94 94 LYS CG C 23.1 0.3 1 963 94 94 LYS N N 121.1 0.3 1 964 95 95 ASN H H 8.70 0.02 1 965 95 95 ASN HA H 4.25 0.02 1 966 95 95 ASN HB2 H 2.86 0.02 2 967 95 95 ASN HB3 H 2.20 0.02 2 968 95 95 ASN C C 178.4 0.3 1 969 95 95 ASN CA C 55.9 0.3 1 970 95 95 ASN CB C 36.2 0.3 1 971 95 95 ASN N N 119.6 0.3 1 972 96 96 GLN H H 8.08 0.02 1 973 96 96 GLN HA H 4.23 0.02 1 974 96 96 GLN HB2 H 2.39 0.02 2 975 96 96 GLN HB3 H 2.33 0.02 2 976 96 96 GLN HG2 H 2.71 0.02 1 977 96 96 GLN C C 179.0 0.3 1 978 96 96 GLN CA C 59.5 0.3 1 979 96 96 GLN CB C 27.7 0.3 1 980 96 96 GLN CG C 33.6 0.3 1 981 96 96 GLN N N 119.4 0.3 1 982 97 97 GLU H H 8.24 0.02 1 983 97 97 GLU HA H 4.16 0.02 1 984 97 97 GLU HB2 H 2.37 0.02 2 985 97 97 GLU HB3 H 2.28 0.02 2 986 97 97 GLU HG2 H 2.35 0.02 1 987 97 97 GLU C C 179.8 0.3 1 988 97 97 GLU CA C 59.6 0.3 1 989 97 97 GLU CB C 29.1 0.3 1 990 97 97 GLU CG C 33.3 0.3 1 991 97 97 GLU N N 122.0 0.3 1 992 98 98 LEU H H 8.71 0.02 1 993 98 98 LEU HA H 4.32 0.02 1 994 98 98 LEU HB2 H 2.39 0.02 2 995 98 98 LEU HB3 H 1.60 0.02 2 996 98 98 LEU HD1 H 0.79 0.02 1 997 98 98 LEU HD2 H 0.48 0.02 1 998 98 98 LEU HG H 1.81 0.02 1 999 98 98 LEU C C 178.6 0.3 1 1000 98 98 LEU CA C 58.2 0.3 1 1001 98 98 LEU CB C 42.8 0.3 1 1002 98 98 LEU CD1 C 22.9 0.3 1 1003 98 98 LEU CD2 C 25.4 0.3 1 1004 98 98 LEU CG C 26.4 0.3 1 1005 98 98 LEU N N 121.2 0.3 1 1006 99 99 LYS H H 8.51 0.02 1 1007 99 99 LYS HA H 3.86 0.02 1 1008 99 99 LYS HB2 H 2.25 0.02 2 1009 99 99 LYS HB3 H 2.18 0.02 2 1010 99 99 LYS HD2 H 2.18 0.02 1 1011 99 99 LYS C C 177.8 0.3 1 1012 99 99 LYS CA C 60.1 0.3 1 1013 99 99 LYS CB C 33.1 0.3 1 1014 99 99 LYS CG C 25.5 0.3 1 1015 99 99 LYS N N 119.8 0.3 1 1016 100 100 ALA H H 7.78 0.02 1 1017 100 100 ALA HA H 4.23 0.02 1 1018 100 100 ALA HB H 1.52 0.02 1 1019 100 100 ALA C C 181.2 0.3 1 1020 100 100 ALA CA C 54.4 0.3 1 1021 100 100 ALA CB C 18.3 0.3 1 1022 100 100 ALA N N 118.8 0.3 1 1023 101 101 GLN H H 8.84 0.02 1 1024 101 101 GLN HA H 3.82 0.02 1 1025 101 101 GLN HB2 H 2.15 0.02 2 1026 101 101 GLN HB3 H 1.72 0.02 2 1027 101 101 GLN HG2 H 1.89 0.02 2 1028 101 101 GLN HG3 H 1.47 0.02 2 1029 101 101 GLN C C 177.7 0.3 1 1030 101 101 GLN CA C 58.8 0.3 1 1031 101 101 GLN CB C 28.2 0.3 1 1032 101 101 GLN CG C 32.4 0.3 1 1033 101 101 GLN N N 121.1 0.3 1 1034 102 102 TYR H H 7.67 0.02 1 1035 102 102 TYR HA H 4.59 0.02 1 1036 102 102 TYR HB2 H 3.27 0.02 2 1037 102 102 TYR HB3 H 2.45 0.02 2 1038 102 102 TYR HD1 H 7.47 0.02 3 1039 102 102 TYR HD2 H 7.26 0.02 3 1040 102 102 TYR HE1 H 6.80 0.02 1 1041 102 102 TYR C C 173.4 0.3 1 1042 102 102 TYR CA C 58.6 0.3 1 1043 102 102 TYR CB C 37.1 0.3 1 1044 102 102 TYR CE1 C 117.8 0.3 1 1045 102 102 TYR N N 112.2 0.3 1 1046 103 103 LYS H H 7.66 0.02 1 1047 103 103 LYS HA H 3.78 0.02 1 1048 103 103 LYS HB2 H 1.91 0.02 2 1049 103 103 LYS HB3 H 1.82 0.02 2 1050 103 103 LYS HG2 H 1.32 0.02 1 1051 103 103 LYS C C 174.9 0.3 1 1052 103 103 LYS CA C 56.8 0.3 1 1053 103 103 LYS CB C 29.1 0.3 1 1054 103 103 LYS CD C 32.0 0.3 1 1055 103 103 LYS CG C 24.9 0.3 1 1056 103 103 LYS N N 119.6 0.3 1 1057 104 104 VAL H H 7.86 0.02 1 1058 104 104 VAL HA H 3.53 0.02 1 1059 104 104 VAL HB H 1.35 0.02 1 1060 104 104 VAL HG1 H 0.41 0.02 1 1061 104 104 VAL HG2 H -0.33 0.02 1 1062 104 104 VAL C C 176.6 0.3 1 1063 104 104 VAL CA C 63.3 0.3 1 1064 104 104 VAL CB C 31.8 0.3 1 1065 104 104 VAL CG1 C 20.1 0.3 1 1066 104 104 VAL CG2 C 19.2 0.3 1 1067 104 104 VAL N N 120.3 0.3 1 1068 105 105 THR H H 8.75 0.02 1 1069 105 105 THR HA H 4.17 0.02 1 1070 105 105 THR HB H 4.19 0.02 1 1071 105 105 THR HG2 H 1.01 0.02 1 1072 105 105 THR C C 174.1 0.3 1 1073 105 105 THR CA C 61.1 0.3 1 1074 105 105 THR CB C 69.6 0.3 1 1075 105 105 THR CG2 C 21.2 0.3 1 1076 105 105 THR N N 119.4 0.3 1 1077 106 106 GLY H H 7.61 0.02 1 1078 106 106 GLY HA2 H 3.92 0.02 2 1079 106 106 GLY HA3 H 3.59 0.02 2 1080 106 106 GLY C C 170.5 0.3 1 1081 106 106 GLY CA C 44.5 0.3 1 1082 106 106 GLY N N 110.9 0.3 1 1083 107 107 PHE H H 8.13 0.02 1 1084 107 107 PHE HA H 4.85 0.02 1 1085 107 107 PHE HB2 H 3.03 0.02 2 1086 107 107 PHE HB3 H 2.76 0.02 2 1087 107 107 PHE HD1 H 7.14 0.02 1 1088 107 107 PHE CA C 52.8 0.3 1 1089 107 107 PHE CB C 40.0 0.3 1 1090 107 107 PHE N N 116.8 0.3 1 1091 108 108 PRO HA H 5.22 0.02 1 1092 108 108 PRO HB2 H 2.47 0.02 1 1093 108 108 PRO HD2 H 3.97 0.02 2 1094 108 108 PRO HD3 H 3.29 0.02 2 1095 108 108 PRO HG2 H 2.26 0.02 2 1096 108 108 PRO HG3 H 1.98 0.02 2 1097 108 108 PRO CA C 62.0 0.3 1 1098 108 108 PRO CB C 36.7 0.3 1 1099 108 108 PRO CD C 50.5 0.3 1 1100 108 108 PRO CG C 25.3 0.3 1 1101 109 109 GLU H H 8.50 0.02 1 1102 109 109 GLU HA H 4.58 0.02 1 1103 109 109 GLU HB2 H 2.01 0.02 2 1104 109 109 GLU HB3 H 1.93 0.02 2 1105 109 109 GLU C C 173.1 0.3 1 1106 109 109 GLU CA C 57.9 0.3 1 1107 109 109 GLU CB C 34.1 0.3 1 1108 109 109 GLU N N 119.4 0.3 1 1109 110 110 LEU H H 9.59 0.02 1 1110 110 110 LEU HA H 5.62 0.02 1 1111 110 110 LEU HB2 H 1.70 0.02 2 1112 110 110 LEU HB3 H 1.43 0.02 2 1113 110 110 LEU HD1 H 0.84 0.02 1 1114 110 110 LEU HD2 H 0.73 0.02 1 1115 110 110 LEU HG H 1.25 0.02 1 1116 110 110 LEU C C 174.5 0.3 1 1117 110 110 LEU CA C 53.4 0.3 1 1118 110 110 LEU CB C 44.6 0.3 1 1119 110 110 LEU CD1 C 26.0 0.3 1 1120 110 110 LEU CD2 C 24.4 0.3 1 1121 110 110 LEU CG C 27.0 0.3 1 1122 110 110 LEU N N 128.8 0.3 1 1123 111 111 VAL H H 9.13 0.02 1 1124 111 111 VAL HA H 4.47 0.02 1 1125 111 111 VAL HB H 2.07 0.02 1 1126 111 111 VAL HG1 H 0.82 0.02 1 1127 111 111 VAL HG2 H 0.70 0.02 1 1128 111 111 VAL C C 174.9 0.3 1 1129 111 111 VAL CA C 61.4 0.3 1 1130 111 111 VAL CB C 34.4 0.3 1 1131 111 111 VAL CG1 C 20.8 0.3 1 1132 111 111 VAL CG2 C 20.8 0.3 1 1133 111 111 VAL N N 125.9 0.3 1 1134 112 112 PHE H H 9.15 0.02 1 1135 112 112 PHE HA H 6.05 0.02 1 1136 112 112 PHE HB2 H 2.98 0.02 2 1137 112 112 PHE HB3 H 2.79 0.02 2 1138 112 112 PHE HD1 H 7.10 0.02 3 1139 112 112 PHE HD2 H 6.90 0.02 3 1140 112 112 PHE C C 176.1 0.3 1 1141 112 112 PHE CA C 56.6 0.3 1 1142 112 112 PHE CB C 41.7 0.3 1 1143 112 112 PHE N N 124.6 0.3 1 1144 113 113 ILE H H 9.72 0.02 1 1145 113 113 ILE HA H 5.75 0.02 1 1146 113 113 ILE HB H 1.83 0.02 1 1147 113 113 ILE HD1 H 1.07 0.02 1 1148 113 113 ILE HG12 H 1.71 0.02 2 1149 113 113 ILE HG13 H 0.92 0.02 2 1150 113 113 ILE HG2 H 0.56 0.02 1 1151 113 113 ILE C C 175.0 0.3 1 1152 113 113 ILE CA C 58.9 0.3 1 1153 113 113 ILE CB C 43.1 0.3 1 1154 113 113 ILE CD1 C 14.1 0.3 1 1155 113 113 ILE CG1 C 26.7 0.3 1 1156 113 113 ILE CG2 C 17.9 0.3 1 1157 113 113 ILE N N 118.3 0.3 1 1158 114 114 ASP H H 7.96 0.02 1 1159 114 114 ASP HA H 4.99 0.02 1 1160 114 114 ASP HB2 H 3.24 0.02 2 1161 114 114 ASP HB3 H 2.66 0.02 2 1162 114 114 ASP C C 177.9 0.3 1 1163 114 114 ASP CA C 51.1 0.3 1 1164 114 114 ASP CB C 42.4 0.3 1 1165 114 114 ASP N N 118.0 0.3 1 1166 115 115 ALA H H 8.15 0.02 1 1167 115 115 ALA HA H 3.98 0.02 1 1168 115 115 ALA HB H 1.37 0.02 1 1169 115 115 ALA C C 178.0 0.3 1 1170 115 115 ALA CA C 53.8 0.3 1 1171 115 115 ALA CB C 18.0 0.3 1 1172 115 115 ALA N N 116.8 0.3 1 1173 116 116 GLU H H 7.94 0.02 1 1174 116 116 GLU HA H 4.38 0.02 1 1175 116 116 GLU HB2 H 2.11 0.02 2 1176 116 116 GLU HB3 H 1.97 0.02 2 1177 116 116 GLU HG2 H 2.35 0.02 1 1178 116 116 GLU C C 177.2 0.3 1 1179 116 116 GLU CA C 55.5 0.3 1 1180 116 116 GLU CB C 29.8 0.3 1 1181 116 116 GLU CG C 33.8 0.3 1 1182 116 116 GLU N N 115.1 0.3 1 1183 117 117 GLY H H 8.56 0.02 1 1184 117 117 GLY HA2 H 4.39 0.02 2 1185 117 117 GLY HA3 H 3.86 0.02 2 1186 117 117 GLY C C 175.4 0.3 1 1187 117 117 GLY CA C 45.3 0.3 1 1188 117 117 GLY N N 108.9 0.3 1 1189 118 118 LYS H H 8.78 0.02 1 1190 118 118 LYS HA H 4.26 0.02 1 1191 118 118 LYS HB2 H 1.92 0.02 2 1192 118 118 LYS HB3 H 1.87 0.02 2 1193 118 118 LYS HD2 H 1.71 0.02 1 1194 118 118 LYS HE2 H 3.00 0.02 1 1195 118 118 LYS HG2 H 1.51 0.02 2 1196 118 118 LYS HG3 H 1.37 0.02 2 1197 118 118 LYS C C 176.2 0.3 1 1198 118 118 LYS CA C 56.8 0.3 1 1199 118 118 LYS CB C 32.0 0.3 1 1200 118 118 LYS CD C 29.1 0.3 1 1201 118 118 LYS CE C 42.0 0.3 1 1202 118 118 LYS CG C 25.0 0.3 1 1203 118 118 LYS N N 125.8 0.3 1 1204 119 119 GLN H H 8.83 0.02 1 1205 119 119 GLN HA H 4.48 0.02 1 1206 119 119 GLN HB2 H 2.19 0.02 2 1207 119 119 GLN HB3 H 2.14 0.02 2 1208 119 119 GLN HG2 H 2.30 0.02 2 1209 119 119 GLN HG3 H 2.11 0.02 2 1210 119 119 GLN C C 176.0 0.3 1 1211 119 119 GLN CA C 57.1 0.3 1 1212 119 119 GLN CB C 30.4 0.3 1 1213 119 119 GLN CG C 35.2 0.3 1 1214 119 119 GLN N N 122.1 0.3 1 1215 120 120 LEU H H 9.94 0.02 1 1216 120 120 LEU HA H 4.48 0.02 1 1217 120 120 LEU HB2 H 1.55 0.02 2 1218 120 120 LEU HB3 H 1.47 0.02 2 1219 120 120 LEU HD1 H 0.85 0.02 1 1220 120 120 LEU HD2 H 0.88 0.02 1 1221 120 120 LEU HG H 1.82 0.02 1 1222 120 120 LEU C C 177.6 0.3 1 1223 120 120 LEU CA C 55.5 0.3 1 1224 120 120 LEU CB C 43.8 0.3 1 1225 120 120 LEU CD1 C 21.7 0.3 1 1226 120 120 LEU CD2 C 25.9 0.3 1 1227 120 120 LEU CG C 26.6 0.3 1 1228 120 120 LEU N N 128.0 0.3 1 1229 121 121 ALA H H 7.87 0.02 1 1230 121 121 ALA HA H 4.68 0.02 1 1231 121 121 ALA HB H 1.45 0.02 1 1232 121 121 ALA C C 174.8 0.3 1 1233 121 121 ALA CA C 52.1 0.3 1 1234 121 121 ALA CB C 22.0 0.3 1 1235 121 121 ALA N N 116.6 0.3 1 1236 122 122 ARG H H 8.70 0.02 1 1237 122 122 ARG HA H 5.65 0.02 1 1238 122 122 ARG HB2 H 2.05 0.02 2 1239 122 122 ARG HB3 H 1.92 0.02 2 1240 122 122 ARG HD2 H 3.32 0.02 2 1241 122 122 ARG HD3 H 3.15 0.02 2 1242 122 122 ARG HG2 H 1.64 0.02 1 1243 122 122 ARG C C 174.1 0.3 1 1244 122 122 ARG CA C 55.5 0.3 1 1245 122 122 ARG CB C 34.5 0.3 1 1246 122 122 ARG CD C 44.7 0.3 1 1247 122 122 ARG CG C 24.7 0.3 1 1248 122 122 ARG N N 117.0 0.3 1 1249 123 123 MET H H 9.32 0.02 1 1250 123 123 MET HA H 4.85 0.02 1 1251 123 123 MET HB2 H 2.67 0.02 2 1252 123 123 MET HB3 H 2.06 0.02 2 1253 123 123 MET HE H 1.66 0.02 1 1254 123 123 MET HG2 H 2.54 0.02 2 1255 123 123 MET HG3 H 2.78 0.02 2 1256 123 123 MET C C 174.0 0.3 1 1257 123 123 MET CA C 55.7 0.3 1 1258 123 123 MET CB C 36.2 0.3 1 1259 123 123 MET CE C 16.4 0.3 1 1260 123 123 MET CG C 31.2 0.3 1 1261 123 123 MET N N 119.8 0.3 1 1262 124 124 GLY H H 8.73 0.02 1 1263 124 124 GLY HA2 H 4.67 0.02 2 1264 124 124 GLY HA3 H 3.96 0.02 2 1265 124 124 GLY C C 174.4 0.3 1 1266 124 124 GLY CA C 43.1 0.3 1 1267 124 124 GLY N N 108.3 0.3 1 1268 125 125 PHE H H 9.29 0.02 1 1269 125 125 PHE HA H 4.14 0.02 1 1270 125 125 PHE HB2 H 3.04 0.02 2 1271 125 125 PHE HB3 H 2.85 0.02 2 1272 125 125 PHE HD1 H 6.94 0.02 3 1273 125 125 PHE HD2 H 6.73 0.02 3 1274 125 125 PHE C C 175.2 0.3 1 1275 125 125 PHE CA C 60.6 0.3 1 1276 125 125 PHE CB C 38.6 0.3 1 1277 125 125 PHE CD1 C 132.3 0.3 1 1278 125 125 PHE CE1 C 132.3 0.3 1 1279 125 125 PHE N N 122.7 0.3 1 1280 126 126 GLU H H 5.65 0.02 1 1281 126 126 GLU HA H 4.60 0.02 1 1282 126 126 GLU HB2 H 2.05 0.02 2 1283 126 126 GLU HB3 H 1.59 0.02 2 1284 126 126 GLU HG2 H 2.29 0.02 2 1285 126 126 GLU HG3 H 2.24 0.02 2 1286 126 126 GLU CA C 53.0 0.3 1 1287 126 126 GLU CB C 32.5 0.3 1 1288 126 126 GLU CG C 35.4 0.3 1 1289 126 126 GLU N N 125.5 0.3 1 1290 127 127 PRO HA H 4.43 0.02 1 1291 127 127 PRO HB2 H 2.38 0.02 2 1292 127 127 PRO HB3 H 2.05 0.02 2 1293 127 127 PRO HD2 H 3.72 0.02 2 1294 127 127 PRO HD3 H 3.54 0.02 2 1295 127 127 PRO HG2 H 2.05 0.02 2 1296 127 127 PRO HG3 H 1.98 0.02 2 1297 127 127 PRO CA C 62.5 0.3 1 1298 127 127 PRO CB C 32.4 0.3 1 1299 127 127 PRO CD C 50.7 0.3 1 1300 127 127 PRO CG C 26.7 0.3 1 1301 128 128 GLY H H 8.55 0.02 1 1302 128 128 GLY HA2 H 4.47 0.02 2 1303 128 128 GLY HA3 H 3.67 0.02 2 1304 128 128 GLY C C 176.0 0.3 1 1305 128 128 GLY CA C 44.9 0.3 1 1306 128 128 GLY N N 107.7 0.3 1 1307 129 129 GLY H H 9.33 0.02 1 1308 129 129 GLY HA2 H 4.48 0.02 2 1309 129 129 GLY HA3 H 3.85 0.02 2 1310 129 129 GLY C C 175.6 0.3 1 1311 129 129 GLY CA C 44.6 0.3 1 1312 129 129 GLY N N 110.6 0.3 1 1313 130 130 GLY H H 8.85 0.02 1 1314 130 130 GLY HA2 H 4.45 0.02 2 1315 130 130 GLY HA3 H 3.79 0.02 2 1316 130 130 GLY C C 174.9 0.3 1 1317 130 130 GLY CA C 48.5 0.3 1 1318 130 130 GLY N N 106.4 0.3 1 1319 131 131 ALA H H 8.54 0.02 1 1320 131 131 ALA HA H 3.96 0.02 1 1321 131 131 ALA HB H 1.48 0.02 1 1322 131 131 ALA C C 180.8 0.3 1 1323 131 131 ALA CA C 55.7 0.3 1 1324 131 131 ALA CB C 17.6 0.3 1 1325 131 131 ALA N N 124.1 0.3 1 1326 132 132 ALA H H 8.39 0.02 1 1327 132 132 ALA HA H 4.07 0.02 1 1328 132 132 ALA HB H 1.35 0.02 1 1329 132 132 ALA C C 180.0 0.3 1 1330 132 132 ALA CA C 54.4 0.3 1 1331 132 132 ALA CB C 17.6 0.3 1 1332 132 132 ALA N N 121.1 0.3 1 1333 133 133 TYR H H 7.71 0.02 1 1334 133 133 TYR HA H 3.92 0.02 1 1335 133 133 TYR HB2 H 3.26 0.02 2 1336 133 133 TYR HB3 H 2.84 0.02 2 1337 133 133 TYR HD1 H 6.96 0.02 3 1338 133 133 TYR HD2 H 6.77 0.02 3 1339 133 133 TYR C C 178.4 0.3 1 1340 133 133 TYR CA C 62.6 0.3 1 1341 133 133 TYR CB C 39.7 0.3 1 1342 133 133 TYR CE1 C 118.5 0.3 1 1343 133 133 TYR N N 121.2 0.3 1 1344 134 134 VAL H H 8.49 0.02 1 1345 134 134 VAL HA H 2.99 0.02 1 1346 134 134 VAL HB H 2.05 0.02 1 1347 134 134 VAL HG1 H 0.94 0.02 1 1348 134 134 VAL HG2 H 0.24 0.02 1 1349 134 134 VAL C C 177.2 0.3 1 1350 134 134 VAL CA C 67.4 0.3 1 1351 134 134 VAL CB C 31.0 0.3 1 1352 134 134 VAL CG1 C 24.2 0.3 1 1353 134 134 VAL CG2 C 20.5 0.3 1 1354 134 134 VAL N N 117.6 0.3 1 1355 135 135 SER H H 7.45 0.02 1 1356 135 135 SER HA H 3.89 0.02 1 1357 135 135 SER HB2 H 3.89 0.02 1 1358 135 135 SER CA C 62.1 0.3 1 1359 135 135 SER CB C 61.9 0.3 1 1360 135 135 SER N N 113.5 0.3 1 1361 136 136 LYS H H 7.38 0.02 1 1362 136 136 LYS HA H 3.93 0.02 1 1363 136 136 LYS HB3 H 1.67 0.02 1 1364 136 136 LYS HD2 H 1.66 0.02 2 1365 136 136 LYS HD3 H 1.40 0.02 2 1366 136 136 LYS HE2 H 3.04 0.02 2 1367 136 136 LYS HE3 H 3.00 0.02 2 1368 136 136 LYS HG2 H 1.50 0.02 2 1369 136 136 LYS HG3 H 1.13 0.02 2 1370 136 136 LYS C C 179.3 0.3 1 1371 136 136 LYS CA C 59.4 0.3 1 1372 136 136 LYS CB C 32.2 0.3 1 1373 136 136 LYS CD C 29.0 0.3 1 1374 136 136 LYS CE C 42.3 0.3 1 1375 136 136 LYS CG C 25.2 0.3 1 1376 136 136 LYS N N 122.1 0.3 1 1377 137 137 VAL H H 8.39 0.02 1 1378 137 137 VAL HA H 3.19 0.02 1 1379 137 137 VAL HB H 1.81 0.02 1 1380 137 137 VAL HG1 H 1.09 0.02 1 1381 137 137 VAL HG2 H 0.63 0.02 1 1382 137 137 VAL C C 177.4 0.3 1 1383 137 137 VAL CA C 66.8 0.3 1 1384 137 137 VAL CB C 31.3 0.3 1 1385 137 137 VAL CG1 C 24.0 0.3 1 1386 137 137 VAL CG2 C 24.0 0.3 1 1387 137 137 VAL N N 122.1 0.3 1 1388 138 138 LYS H H 8.45 0.02 1 1389 138 138 LYS HA H 3.49 0.02 1 1390 138 138 LYS HB2 H 1.72 0.02 2 1391 138 138 LYS HB3 H 1.61 0.02 2 1392 138 138 LYS HD2 H 1.40 0.02 1 1393 138 138 LYS HE2 H 2.72 0.02 2 1394 138 138 LYS HE3 H 2.54 0.02 2 1395 138 138 LYS HG2 H 1.13 0.02 2 1396 138 138 LYS HG3 H 0.93 0.02 2 1397 138 138 LYS C C 178.9 0.3 1 1398 138 138 LYS CA C 61.1 0.3 1 1399 138 138 LYS CB C 32.1 0.3 1 1400 138 138 LYS CD C 29.7 0.3 1 1401 138 138 LYS CE C 41.9 0.3 1 1402 138 138 LYS CG C 27.2 0.3 1 1403 138 138 LYS N N 118.1 0.3 1 1404 139 139 SER H H 7.53 0.02 1 1405 139 139 SER HA H 4.20 0.02 1 1406 139 139 SER HB2 H 3.88 0.02 1 1407 139 139 SER C C 177.2 0.3 1 1408 139 139 SER CA C 61.2 0.3 1 1409 139 139 SER CB C 62.6 0.3 1 1410 139 139 SER N N 111.6 0.3 1 1411 140 140 ALA H H 7.96 0.02 1 1412 140 140 ALA HA H 4.11 0.02 1 1413 140 140 ALA HB H 1.34 0.02 1 1414 140 140 ALA C C 179.2 0.3 1 1415 140 140 ALA CA C 54.7 0.3 1 1416 140 140 ALA CB C 18.4 0.3 1 1417 140 140 ALA N N 124.3 0.3 1 1418 141 141 LEU H H 7.88 0.02 1 1419 141 141 LEU HA H 4.17 0.02 1 1420 141 141 LEU HB2 H 1.45 0.02 1 1421 141 141 LEU HD1 H 0.44 0.02 1 1422 141 141 LEU HD2 H 0.07 0.02 1 1423 141 141 LEU HG H 1.27 0.02 1 1424 141 141 LEU C C 175.1 0.3 1 1425 141 141 LEU CA C 53.9 0.3 1 1426 141 141 LEU CB C 41.9 0.3 1 1427 141 141 LEU CD1 C 22.5 0.3 1 1428 141 141 LEU CD2 C 25.4 0.3 1 1429 141 141 LEU CG C 26.0 0.3 1 1430 141 141 LEU N N 113.8 0.3 1 1431 142 142 LYS H H 7.64 0.02 1 1432 142 142 LYS HA H 3.88 0.02 1 1433 142 142 LYS HB2 H 2.07 0.02 2 1434 142 142 LYS HB3 H 1.85 0.02 2 1435 142 142 LYS HD2 H 1.70 0.02 1 1436 142 142 LYS HE2 H 3.00 0.02 1 1437 142 142 LYS HG2 H 1.34 0.02 1 1438 142 142 LYS C C 175.8 0.3 1 1439 142 142 LYS CA C 57.0 0.3 1 1440 142 142 LYS CB C 28.6 0.3 1 1441 142 142 LYS CD C 29.1 0.3 1 1442 142 142 LYS CE C 42.1 0.3 1 1443 142 142 LYS CG C 24.9 0.3 1 1444 142 142 LYS N N 116.5 0.3 1 1445 143 143 LEU H H 8.04 0.02 1 1446 143 143 LEU HA H 4.47 0.02 1 1447 143 143 LEU HB2 H 1.33 0.02 2 1448 143 143 LEU HB3 H 1.28 0.02 2 1449 143 143 LEU HD1 H 0.79 0.02 1 1450 143 143 LEU HD2 H 0.61 0.02 1 1451 143 143 LEU HG H 1.48 0.02 1 1452 143 143 LEU C C 176.0 0.3 1 1453 143 143 LEU CA C 53.7 0.3 1 1454 143 143 LEU CB C 43.3 0.3 1 1455 143 143 LEU CD1 C 22.5 0.3 1 1456 143 143 LEU CD2 C 26.0 0.3 1 1457 143 143 LEU CG C 26.0 0.3 1 1458 143 143 LEU N N 119.1 0.3 1 1459 144 144 ARG H H 7.94 0.02 1 1460 144 144 ARG HA H 4.09 0.02 1 1461 144 144 ARG HB2 H 1.79 0.02 2 1462 144 144 ARG HB3 H 1.67 0.02 2 1463 144 144 ARG HD2 H 3.16 0.02 1 1464 144 144 ARG HG2 H 1.57 0.02 1 1465 144 144 ARG CA C 57.5 0.3 1 1466 144 144 ARG CB C 31.3 0.3 1 1467 144 144 ARG CD C 43.3 0.3 1 1468 144 144 ARG CG C 27.3 0.3 1 1469 144 144 ARG N N 125.8 0.3 1 stop_ save_