data_50338 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N resonance assignment of the apo form of the small, chitin-active lytic polysaccharide monooxygenase JdLPMO10A from Jonesia denitrificans ; _BMRB_accession_number 50338 _BMRB_flat_file_name bmr50338.str _Entry_type original _Submission_date 2020-06-23 _Accession_date 2020-06-23 _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 Christensen Idd . . 2 Aachmann Finn . . 3 Courtade Gaston . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 419 "13C chemical shifts" 415 "15N chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2021-01-08 original BMRB . stop_ _Original_release_date 2020-06-23 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, 15N resonance assignment of the apo form of the small, chitin-active lytic polysaccharide monooxygenase JdLPMO10A from Jonesia denitrificans ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33215349 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Christensen Idd A. . 2 Eijsink Vincent G.H. . 3 Aachmann Finn L. . 4 Courtade Gaston . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . loop_ _Keyword 'lytic polysaccharide monooxygenase (LPMO), chitin' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name JdLPMO10A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label JdLPMO10A $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 142 _Mol_residue_sequence ; HGWVTDPPSRQALCASGETS FDCGQISYEPQSVEAPKGAT TCSGGNEAFAILDDNSKPWP TTEIASTVDLTWKLTAPHNT STWEYFVDGQLHQTFDQKGQ QPPTSLTHTLTDLPTGEHTI LARWNVSNTNNAFYNCMDVV VS ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 GLY 3 TRP 4 VAL 5 THR 6 ASP 7 PRO 8 PRO 9 SER 10 ARG 11 GLN 12 ALA 13 LEU 14 CYS 15 ALA 16 SER 17 GLY 18 GLU 19 THR 20 SER 21 PHE 22 ASP 23 CYS 24 GLY 25 GLN 26 ILE 27 SER 28 TYR 29 GLU 30 PRO 31 GLN 32 SER 33 VAL 34 GLU 35 ALA 36 PRO 37 LYS 38 GLY 39 ALA 40 THR 41 THR 42 CYS 43 SER 44 GLY 45 GLY 46 ASN 47 GLU 48 ALA 49 PHE 50 ALA 51 ILE 52 LEU 53 ASP 54 ASP 55 ASN 56 SER 57 LYS 58 PRO 59 TRP 60 PRO 61 THR 62 THR 63 GLU 64 ILE 65 ALA 66 SER 67 THR 68 VAL 69 ASP 70 LEU 71 THR 72 TRP 73 LYS 74 LEU 75 THR 76 ALA 77 PRO 78 HIS 79 ASN 80 THR 81 SER 82 THR 83 TRP 84 GLU 85 TYR 86 PHE 87 VAL 88 ASP 89 GLY 90 GLN 91 LEU 92 HIS 93 GLN 94 THR 95 PHE 96 ASP 97 GLN 98 LYS 99 GLY 100 GLN 101 GLN 102 PRO 103 PRO 104 THR 105 SER 106 LEU 107 THR 108 HIS 109 THR 110 LEU 111 THR 112 ASP 113 LEU 114 PRO 115 THR 116 GLY 117 GLU 118 HIS 119 THR 120 ILE 121 LEU 122 ALA 123 ARG 124 TRP 125 ASN 126 VAL 127 SER 128 ASN 129 THR 130 ASN 131 ASN 132 ALA 133 PHE 134 TYR 135 ASN 136 CYS 137 MET 138 ASP 139 VAL 140 VAL 141 VAL 142 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Jonesia denitrificans' 43674 Bacteria . Jonesia denitrificans stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli 'T7 express' plasmid pJB_PmXylS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 200 uM '[U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 200 uM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 200 uM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 4.0.7 loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version 1.5.5 loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 15 . mM pH 5.5 . pH pressure 1 . atm temperature 298.1 . 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 water C 13 protons ppm 4.7 internal indirect . . . 0.2515038 water H 1 protons ppm 4.7 internal direct . . . 1 water N 15 protons ppm 4.7 internal indirect . . . 0.1013290 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_ _Software_label $software_1 $software_2 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D C(CO)NH' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 JdLPMO10A _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 HIS C C 179.6 0.3 1 2 1 1 HIS CA C 56.7 0.3 1 3 1 1 HIS CB C 32.6 0.3 1 4 2 2 GLY H H 8.43 0.03 1 5 2 2 GLY C C 170.3 0.3 1 6 2 2 GLY CA C 47.1 0.3 1 7 2 2 GLY N N 111.1 0.3 1 8 3 3 TRP H H 9.52 0.03 1 9 3 3 TRP C C 172.3 0.3 1 10 3 3 TRP CA C 57.5 0.3 1 11 3 3 TRP CB C 33.1 0.3 1 12 3 3 TRP N N 121.1 0.3 1 13 4 4 VAL H H 7.46 0.03 1 14 4 4 VAL C C 177.6 0.3 1 15 4 4 VAL CA C 62.2 0.3 1 16 4 4 VAL CB C 32.5 0.3 1 17 4 4 VAL N N 120.3 0.3 1 18 5 5 THR H H 8.40 0.03 1 19 5 5 THR C C 174.9 0.3 1 20 5 5 THR CA C 62.2 0.3 1 21 5 5 THR CB C 68.8 0.3 1 22 5 5 THR N N 119.0 0.3 1 23 6 6 ASP H H 6.76 0.03 1 24 6 6 ASP HA H 4.55 0.03 1 25 6 6 ASP HB2 H 2.33 0.03 1 26 6 6 ASP C C 173.1 0.3 1 27 6 6 ASP CA C 52.7 0.3 1 28 6 6 ASP CB C 45.0 0.3 1 29 6 6 ASP N N 122.0 0.3 1 30 8 8 PRO C C 177.8 0.3 1 31 8 8 PRO CA C 64.1 0.3 1 32 8 8 PRO CB C 32.1 0.3 1 33 9 9 SER H H 7.03 0.03 1 34 9 9 SER HA H 4.71 0.03 1 35 9 9 SER HB2 H 4.31 0.03 2 36 9 9 SER HB3 H 4.25 0.03 2 37 9 9 SER C C 176.1 0.3 1 38 9 9 SER CA C 57.3 0.3 1 39 9 9 SER CB C 67.7 0.3 1 40 9 9 SER N N 117.0 0.3 1 41 10 10 ARG H H 9.14 0.03 1 42 10 10 ARG HA H 4.30 0.03 1 43 10 10 ARG HB2 H 1.75 0.03 1 44 10 10 ARG HG2 H 0.71 0.03 1 45 10 10 ARG HD2 H 3.57 0.03 1 46 10 10 ARG C C 179.0 0.3 1 47 10 10 ARG CA C 62.1 0.3 1 48 10 10 ARG CB C 31.1 0.3 1 49 10 10 ARG N N 121.1 0.3 1 50 11 11 GLN H H 9.81 0.03 1 51 11 11 GLN HA H 3.89 0.03 1 52 11 11 GLN HB2 H 1.93 0.03 1 53 11 11 GLN HG2 H 1.98 0.03 1 54 11 11 GLN C C 177.7 0.3 1 55 11 11 GLN CA C 58.8 0.3 1 56 11 11 GLN CB C 28.5 0.3 1 57 11 11 GLN N N 114.1 0.3 1 58 12 12 ALA H H 7.59 0.03 1 59 12 12 ALA HA H 4.02 0.03 1 60 12 12 ALA HB H 1.94 0.03 1 61 12 12 ALA C C 180.7 0.3 1 62 12 12 ALA CA C 55.5 0.3 1 63 12 12 ALA CB C 18.0 0.3 1 64 12 12 ALA N N 125.8 0.3 1 65 13 13 LEU H H 8.51 0.03 1 66 13 13 LEU HA H 4.05 0.03 1 67 13 13 LEU HB2 H 2.21 0.03 1 68 13 13 LEU HG H 1.41 0.03 1 69 13 13 LEU HD1 H 1.02 0.03 1 70 13 13 LEU HD2 H 0.82 0.03 1 71 13 13 LEU C C 180.3 0.3 1 72 13 13 LEU CA C 58.0 0.3 1 73 13 13 LEU CB C 42.1 0.3 1 74 13 13 LEU N N 120.6 0.3 1 75 14 14 CYS H H 8.11 0.03 1 76 14 14 CYS HA H 4.14 0.03 1 77 14 14 CYS HB2 H 3.19 0.03 2 78 14 14 CYS HB3 H 2.99 0.03 2 79 14 14 CYS C C 178.0 0.3 1 80 14 14 CYS CA C 59.2 0.3 1 81 14 14 CYS CB C 38.4 0.3 1 82 14 14 CYS N N 117.9 0.3 1 83 15 15 ALA H H 8.12 0.03 1 84 15 15 ALA HA H 4.35 0.03 1 85 15 15 ALA HB H 1.24 0.03 1 86 15 15 ALA C C 179.1 0.3 1 87 15 15 ALA CA C 55.0 0.3 1 88 15 15 ALA CB C 18.9 0.3 1 89 15 15 ALA N N 122.9 0.3 1 90 16 16 SER H H 8.30 0.03 1 91 16 16 SER HA H 4.41 0.03 1 92 16 16 SER HB2 H 3.74 0.03 1 93 16 16 SER C C 175.2 0.3 1 94 16 16 SER CA C 59.0 0.3 1 95 16 16 SER CB C 63.8 0.3 1 96 16 16 SER N N 111.8 0.3 1 97 17 17 GLY H H 7.68 0.03 1 98 17 17 GLY HA2 H 4.05 0.03 2 99 17 17 GLY HA3 H 4.01 0.03 2 100 17 17 GLY C C 175.6 0.3 1 101 17 17 GLY CA C 46.5 0.3 1 102 17 17 GLY N N 109.9 0.3 1 103 18 18 GLU H H 8.02 0.03 1 104 18 18 GLU HA H 4.41 0.03 1 105 18 18 GLU HB2 H 2.27 0.03 1 106 18 18 GLU C C 176.6 0.3 1 107 18 18 GLU CA C 56.2 0.3 1 108 18 18 GLU CB C 30.9 0.3 1 109 18 18 GLU N N 116.8 0.3 1 110 19 19 THR H H 6.85 0.03 1 111 19 19 THR HA H 3.78 0.03 1 112 19 19 THR HB H 4.12 0.03 1 113 19 19 THR HG2 H 1.20 0.03 1 114 19 19 THR C C 175.0 0.3 1 115 19 19 THR CA C 62.1 0.3 1 116 19 19 THR CB C 69.4 0.3 1 117 19 19 THR CG2 C 21.2 0.3 1 118 19 19 THR N N 106.2 0.3 1 119 20 20 SER H H 8.63 0.03 1 120 20 20 SER HA H 4.74 0.03 1 121 20 20 SER HB2 H 3.74 0.03 1 122 20 20 SER C C 172.7 0.3 1 123 20 20 SER CA C 58.5 0.3 1 124 20 20 SER CB C 63.0 0.3 1 125 20 20 SER N N 115.9 0.3 1 126 21 21 PHE H H 6.30 0.03 1 127 21 21 PHE HA H 4.71 0.03 1 128 21 21 PHE HB2 H 2.82 0.03 1 129 21 21 PHE C C 172.8 0.3 1 130 21 21 PHE CA C 52.8 0.3 1 131 21 21 PHE CB C 40.3 0.3 1 132 21 21 PHE N N 115.9 0.3 1 133 22 22 ASP H H 8.54 0.03 1 134 22 22 ASP HA H 4.73 0.03 1 135 22 22 ASP HB2 H 2.71 0.03 2 136 22 22 ASP HB3 H 2.65 0.03 2 137 22 22 ASP C C 177.9 0.3 1 138 22 22 ASP CA C 53.7 0.3 1 139 22 22 ASP CB C 41.9 0.3 1 140 22 22 ASP N N 120.3 0.3 1 141 23 23 CYS H H 9.22 0.03 1 142 23 23 CYS HA H 4.78 0.03 1 143 23 23 CYS HB2 H 3.15 0.03 1 144 23 23 CYS C C 175.0 0.3 1 145 23 23 CYS CA C 55.6 0.3 1 146 23 23 CYS CB C 42.9 0.3 1 147 23 23 CYS N N 123.7 0.3 1 148 24 24 GLY H H 8.67 0.03 1 149 24 24 GLY HA2 H 4.02 0.03 2 150 24 24 GLY HA3 H 3.40 0.03 2 151 24 24 GLY C C 175.9 0.3 1 152 24 24 GLY CA C 45.5 0.3 1 153 24 24 GLY N N 108.9 0.3 1 154 25 25 GLN H H 8.96 0.03 1 155 25 25 GLN HA H 4.08 0.03 1 156 25 25 GLN HB2 H 2.38 0.03 1 157 25 25 GLN HG2 H 2.00 0.03 1 158 25 25 GLN C C 178.1 0.3 1 159 25 25 GLN CA C 59.2 0.3 1 160 25 25 GLN CB C 28.8 0.3 1 161 25 25 GLN N N 126.1 0.3 1 162 26 26 ILE C C 175.1 0.3 1 163 26 26 ILE CA C 60.0 0.3 1 164 26 26 ILE CB C 36.6 0.3 1 165 27 27 SER H H 7.38 0.03 1 166 27 27 SER HA H 3.59 0.03 1 167 27 27 SER HB2 H 3.48 0.03 1 168 27 27 SER C C 173.9 0.3 1 169 27 27 SER CA C 60.9 0.3 1 170 27 27 SER CB C 62.6 0.3 1 171 27 27 SER N N 115.4 0.3 1 172 28 28 TYR H H 7.57 0.03 1 173 28 28 TYR HA H 4.41 0.03 1 174 28 28 TYR HB2 H 2.88 0.03 1 175 28 28 TYR C C 176.3 0.3 1 176 28 28 TYR CA C 57.8 0.3 1 177 28 28 TYR CB C 38.8 0.3 1 178 28 28 TYR N N 115.5 0.3 1 179 29 29 GLU H H 7.45 0.03 1 180 29 29 GLU C C 171.8 0.3 1 181 29 29 GLU CA C 53.6 0.3 1 182 29 29 GLU CB C 29.3 0.3 1 183 29 29 GLU N N 115.7 0.3 1 184 32 32 SER C C 175.1 0.3 1 185 32 32 SER CA C 53.7 0.3 1 186 32 32 SER CB C 63.2 0.3 1 187 33 33 VAL H H 8.30 0.03 1 188 33 33 VAL HA H 4.67 0.03 1 189 33 33 VAL HB H 2.10 0.03 1 190 33 33 VAL C C 172.0 0.3 1 191 33 33 VAL CA C 63.9 0.3 1 192 33 33 VAL CB C 27.9 0.3 1 193 33 33 VAL N N 124.3 0.3 1 194 34 34 GLU H H 7.84 0.03 1 195 34 34 GLU C C 176.1 0.3 1 196 34 34 GLU CA C 53.1 0.3 1 197 34 34 GLU CB C 32.6 0.3 1 198 34 34 GLU N N 128.2 0.3 1 199 35 35 ALA H H 9.36 0.03 1 200 35 35 ALA HA H 5.04 0.03 1 201 35 35 ALA C C 172.8 0.3 1 202 35 35 ALA CA C 51.0 0.3 1 203 35 35 ALA CB C 20.4 0.3 1 204 35 35 ALA N N 130.1 0.3 1 205 36 36 PRO C C 178.0 0.3 1 206 36 36 PRO CA C 63.5 0.3 1 207 36 36 PRO CB C 31.6 0.3 1 208 37 37 LYS H H 8.49 0.03 1 209 37 37 LYS C C 174.1 0.3 1 210 37 37 LYS CA C 58.6 0.3 1 211 37 37 LYS CB C 34.5 0.3 1 212 37 37 LYS N N 123.3 0.3 1 213 38 38 GLY H H 8.71 0.03 1 214 38 38 GLY HA2 H 4.02 0.03 2 215 38 38 GLY HA3 H 3.96 0.03 2 216 38 38 GLY C C 174.6 0.3 1 217 38 38 GLY CA C 45.8 0.3 1 218 38 38 GLY N N 106.8 0.3 1 219 39 39 ALA H H 8.34 0.03 1 220 39 39 ALA HA H 4.60 0.03 1 221 39 39 ALA HB H 1.25 0.03 1 222 39 39 ALA C C 178.5 0.3 1 223 39 39 ALA CA C 51.6 0.3 1 224 39 39 ALA CB C 19.9 0.3 1 225 39 39 ALA N N 123.8 0.3 1 226 40 40 THR H H 8.66 0.03 1 227 40 40 THR HA H 4.65 0.03 1 228 40 40 THR HB H 4.61 0.03 1 229 40 40 THR HG2 H 1.28 0.03 1 230 40 40 THR C C 174.1 0.3 1 231 40 40 THR CA C 60.3 0.3 1 232 40 40 THR CB C 67.9 0.3 1 233 40 40 THR N N 108.4 0.3 1 234 41 41 THR H H 6.69 0.03 1 235 41 41 THR HA H 4.54 0.03 1 236 41 41 THR HB H 4.08 0.03 1 237 41 41 THR HG2 H 1.20 0.03 1 238 41 41 THR C C 179.0 0.3 1 239 41 41 THR CA C 58.9 0.3 1 240 41 41 THR CB C 69.8 0.3 1 241 41 41 THR N N 109.8 0.3 1 242 42 42 CYS H H 8.42 0.03 1 243 42 42 CYS HA H 4.44 0.03 1 244 42 42 CYS HB2 H 2.66 0.03 1 245 42 42 CYS C C 175.3 0.3 1 246 42 42 CYS CA C 56.4 0.3 1 247 42 42 CYS CB C 37.3 0.3 1 248 42 42 CYS N N 118.4 0.3 1 249 43 43 SER H H 8.84 0.03 1 250 43 43 SER HA H 4.31 0.03 1 251 43 43 SER HB2 H 3.73 0.03 1 252 43 43 SER C C 175.8 0.3 1 253 43 43 SER CA C 58.2 0.3 1 254 43 43 SER CB C 65.9 0.3 1 255 43 43 SER N N 110.8 0.3 1 256 44 44 GLY H H 7.13 0.03 1 257 44 44 GLY HA2 H 4.09 0.03 2 258 44 44 GLY HA3 H 3.71 0.03 2 259 44 44 GLY C C 172.1 0.3 1 260 44 44 GLY CA C 44.3 0.3 1 261 44 44 GLY N N 111.9 0.3 1 262 45 45 GLY H H 7.83 0.03 1 263 45 45 GLY HA2 H 3.92 0.03 2 264 45 45 GLY HA3 H 3.88 0.03 2 265 45 45 GLY C C 175.4 0.3 1 266 45 45 GLY CA C 44.4 0.3 1 267 45 45 GLY N N 105.6 0.3 1 268 46 46 ASN H H 7.44 0.03 1 269 46 46 ASN HA H 4.48 0.03 1 270 46 46 ASN HB2 H 3.22 0.03 2 271 46 46 ASN HB3 H 2.69 0.03 2 272 46 46 ASN C C 177.6 0.3 1 273 46 46 ASN CA C 53.5 0.3 1 274 46 46 ASN CB C 38.2 0.3 1 275 46 46 ASN N N 119.6 0.3 1 276 47 47 GLU H H 8.89 0.03 1 277 47 47 GLU HA H 3.83 0.03 1 278 47 47 GLU HB2 H 1.98 0.03 1 279 47 47 GLU HG2 H 2.30 0.03 1 280 47 47 GLU C C 177.8 0.3 1 281 47 47 GLU CA C 59.2 0.3 1 282 47 47 GLU CB C 29.6 0.3 1 283 47 47 GLU N N 129.5 0.3 1 284 48 48 ALA H H 7.78 0.03 1 285 48 48 ALA HA H 4.03 0.03 1 286 48 48 ALA HB H 1.92 0.03 1 287 48 48 ALA C C 179.0 0.3 1 288 48 48 ALA CA C 54.0 0.3 1 289 48 48 ALA CB C 17.4 0.3 1 290 48 48 ALA N N 120.9 0.3 1 291 49 49 PHE H H 7.45 0.03 1 292 49 49 PHE C C 175.6 0.3 1 293 49 49 PHE CA C 53.8 0.3 1 294 49 49 PHE CB C 39.8 0.3 1 295 49 49 PHE N N 115.3 0.3 1 296 50 50 ALA H H 7.01 0.03 1 297 50 50 ALA HA H 4.05 0.03 1 298 50 50 ALA HB H 1.46 0.03 1 299 50 50 ALA C C 180.2 0.3 1 300 50 50 ALA CA C 55.5 0.3 1 301 50 50 ALA CB C 18.8 0.3 1 302 50 50 ALA N N 122.6 0.3 1 303 51 51 ILE H H 8.76 0.03 1 304 51 51 ILE HA H 4.27 0.03 1 305 51 51 ILE HB H 2.08 0.03 1 306 51 51 ILE HG12 H 1.74 0.03 2 307 51 51 ILE HG13 H 1.65 0.03 2 308 51 51 ILE HG2 H 1.07 0.03 1 309 51 51 ILE HD1 H 0.69 0.03 1 310 51 51 ILE C C 176.4 0.3 1 311 51 51 ILE CA C 62.9 0.3 1 312 51 51 ILE CB C 37.4 0.3 1 313 51 51 ILE N N 120.6 0.3 1 314 52 52 LEU H H 7.90 0.03 1 315 52 52 LEU HA H 4.05 0.03 1 316 52 52 LEU HB2 H 1.16 0.03 1 317 52 52 LEU HG H 1.74 0.03 1 318 52 52 LEU C C 176.4 0.3 1 319 52 52 LEU CA C 56.5 0.3 1 320 52 52 LEU CB C 41.1 0.3 1 321 52 52 LEU N N 117.4 0.3 1 322 53 53 ASP H H 7.70 0.03 1 323 53 53 ASP HA H 4.65 0.03 1 324 53 53 ASP HB2 H 2.94 0.03 2 325 53 53 ASP HB3 H 2.53 0.03 2 326 53 53 ASP C C 176.5 0.3 1 327 53 53 ASP CA C 54.0 0.3 1 328 53 53 ASP CB C 42.1 0.3 1 329 53 53 ASP N N 113.5 0.3 1 330 54 54 ASP H H 7.93 0.03 1 331 54 54 ASP HA H 4.70 0.03 1 332 54 54 ASP HB2 H 2.56 0.03 1 333 54 54 ASP C C 177.3 0.3 1 334 54 54 ASP CA C 53.8 0.3 1 335 54 54 ASP CB C 40.2 0.3 1 336 54 54 ASP N N 119.1 0.3 1 337 55 55 ASN H H 8.54 0.03 1 338 55 55 ASN HA H 4.88 0.03 1 339 55 55 ASN HB2 H 3.04 0.03 2 340 55 55 ASN HB3 H 2.81 0.03 2 341 55 55 ASN C C 175.7 0.3 1 342 55 55 ASN CA C 54.4 0.3 1 343 55 55 ASN CB C 38.2 0.3 1 344 55 55 ASN N N 125.9 0.3 1 345 56 56 SER H H 8.74 0.03 1 346 56 56 SER HA H 4.38 0.03 1 347 56 56 SER HB2 H 3.74 0.03 1 348 56 56 SER C C 175.6 0.3 1 349 56 56 SER CA C 59.8 0.3 1 350 56 56 SER CB C 63.8 0.3 1 351 56 56 SER N N 115.6 0.3 1 352 57 57 LYS H H 6.73 0.03 1 353 57 57 LYS HA H 4.82 0.03 1 354 57 57 LYS HB2 H 2.18 0.03 2 355 57 57 LYS HB3 H 2.14 0.03 2 356 57 57 LYS HE2 H 2.41 0.03 2 357 57 57 LYS HE3 H 2.34 0.03 2 358 57 57 LYS C C 175.5 0.3 1 359 57 57 LYS CA C 52.2 0.3 1 360 57 57 LYS CB C 30.5 0.3 1 361 57 57 LYS N N 122.6 0.3 1 362 58 58 PRO C C 174.2 0.3 1 363 58 58 PRO CA C 61.5 0.3 1 364 58 58 PRO CB C 30.3 0.3 1 365 59 59 TRP H H 7.34 0.03 1 366 59 59 TRP HA H 4.45 0.03 1 367 59 59 TRP HB2 H 2.29 0.03 1 368 59 59 TRP C C 175.3 0.3 1 369 59 59 TRP CA C 55.6 0.3 1 370 59 59 TRP CB C 31.1 0.3 1 371 59 59 TRP N N 120.4 0.3 1 372 60 60 PRO C C 175.6 0.3 1 373 60 60 PRO CA C 62.8 0.3 1 374 60 60 PRO CB C 32.5 0.3 1 375 61 61 THR H H 8.00 0.03 1 376 61 61 THR HA H 4.71 0.03 1 377 61 61 THR HB H 3.75 0.03 1 378 61 61 THR C C 175.3 0.3 1 379 61 61 THR CA C 59.4 0.3 1 380 61 61 THR CB C 72.2 0.3 1 381 61 61 THR N N 109.0 0.3 1 382 62 62 THR H H 7.87 0.03 1 383 62 62 THR HA H 4.76 0.03 1 384 62 62 THR HB H 3.78 0.03 1 385 62 62 THR HG2 H 1.19 0.03 1 386 62 62 THR C C 174.3 0.3 1 387 62 62 THR CA C 62.6 0.3 1 388 62 62 THR CB C 70.1 0.3 1 389 62 62 THR CG2 C 21.1 0.3 1 390 62 62 THR N N 118.2 0.3 1 391 63 63 GLU H H 8.71 0.03 1 392 63 63 GLU HA H 4.87 0.03 1 393 63 63 GLU HB2 H 1.89 0.03 1 394 63 63 GLU HG2 H 2.35 0.03 1 395 63 63 GLU C C 176.0 0.3 1 396 63 63 GLU CA C 56.5 0.3 1 397 63 63 GLU CB C 29.3 0.3 1 398 63 63 GLU N N 128.4 0.3 1 399 64 64 ILE H H 8.87 0.03 1 400 64 64 ILE HA H 4.34 0.03 1 401 64 64 ILE C C 174.1 0.3 1 402 64 64 ILE CA C 59.9 0.3 1 403 64 64 ILE CB C 42.7 0.3 1 404 64 64 ILE N N 120.2 0.3 1 405 65 65 ALA H H 7.96 0.03 1 406 65 65 ALA HA H 5.01 0.03 1 407 65 65 ALA HB H 1.53 0.03 1 408 65 65 ALA C C 175.9 0.3 1 409 65 65 ALA CA C 50.4 0.3 1 410 65 65 ALA CB C 20.4 0.3 1 411 65 65 ALA N N 122.7 0.3 1 412 66 66 SER H H 8.01 0.03 1 413 66 66 SER HA H 4.32 0.03 1 414 66 66 SER HB2 H 3.74 0.03 1 415 66 66 SER C C 174.5 0.3 1 416 66 66 SER CA C 60.5 0.3 1 417 66 66 SER CB C 63.8 0.3 1 418 66 66 SER N N 108.8 0.3 1 419 67 67 THR H H 6.82 0.03 1 420 67 67 THR HA H 5.29 0.03 1 421 67 67 THR HB H 3.85 0.03 1 422 67 67 THR HG2 H 0.99 0.03 1 423 67 67 THR C C 173.5 0.3 1 424 67 67 THR CA C 60.9 0.3 1 425 67 67 THR CB C 71.1 0.3 1 426 67 67 THR N N 113.5 0.3 1 427 68 68 VAL H H 9.00 0.03 1 428 68 68 VAL HA H 4.43 0.03 1 429 68 68 VAL HB H 1.90 0.03 1 430 68 68 VAL HG1 H 0.83 0.03 1 431 68 68 VAL HG2 H 0.59 0.03 1 432 68 68 VAL C C 170.8 0.3 1 433 68 68 VAL CA C 59.1 0.3 1 434 68 68 VAL CB C 34.9 0.3 1 435 68 68 VAL CG1 C 21.0 0.3 1 436 68 68 VAL CG2 C 21.0 0.3 1 437 68 68 VAL N N 125.9 0.3 1 438 69 69 ASP H H 8.09 0.03 1 439 69 69 ASP HA H 5.14 0.03 1 440 69 69 ASP HB2 H 2.48 0.03 2 441 69 69 ASP HB3 H 2.40 0.03 2 442 69 69 ASP C C 174.8 0.3 1 443 69 69 ASP CA C 53.2 0.3 1 444 69 69 ASP CB C 40.6 0.3 1 445 69 69 ASP N N 127.6 0.3 1 446 70 70 LEU H H 9.28 0.03 1 447 70 70 LEU HA H 5.20 0.03 1 448 70 70 LEU HB2 H 1.46 0.03 1 449 70 70 LEU HD1 H 0.69 0.03 1 450 70 70 LEU C C 175.6 0.3 1 451 70 70 LEU CA C 54.1 0.3 1 452 70 70 LEU CB C 44.0 0.3 1 453 70 70 LEU N N 130.3 0.3 1 454 71 71 THR H H 9.14 0.03 1 455 71 71 THR HA H 5.16 0.03 1 456 71 71 THR HB H 3.85 0.03 1 457 71 71 THR HG2 H 1.00 0.03 1 458 71 71 THR C C 173.1 0.3 1 459 71 71 THR CA C 62.1 0.3 1 460 71 71 THR CB C 71.3 0.3 1 461 71 71 THR CG2 C 21.5 0.3 1 462 71 71 THR N N 120.9 0.3 1 463 72 72 TRP H H 8.85 0.03 1 464 72 72 TRP HA H 4.42 0.03 1 465 72 72 TRP HB2 H 2.26 0.03 1 466 72 72 TRP C C 176.7 0.3 1 467 72 72 TRP CA C 56.7 0.3 1 468 72 72 TRP CB C 31.6 0.3 1 469 72 72 TRP N N 125.2 0.3 1 470 73 73 LYS H H 8.78 0.03 1 471 73 73 LYS HA H 4.45 0.03 1 472 73 73 LYS HB2 H 1.88 0.03 2 473 73 73 LYS HB3 H 1.83 0.03 2 474 73 73 LYS C C 174.0 0.3 1 475 73 73 LYS CA C 55.6 0.3 1 476 73 73 LYS CB C 34.4 0.3 1 477 73 73 LYS N N 123.3 0.3 1 478 74 74 LEU H H 8.67 0.03 1 479 74 74 LEU HA H 4.39 0.03 1 480 74 74 LEU C C 177.3 0.3 1 481 74 74 LEU CA C 53.4 0.3 1 482 74 74 LEU CB C 41.1 0.3 1 483 74 74 LEU N N 124.4 0.3 1 484 75 75 THR H H 8.55 0.03 1 485 75 75 THR C C 176.6 0.3 1 486 75 75 THR CA C 63.0 0.3 1 487 75 75 THR CB C 67.8 0.3 1 488 75 75 THR N N 115.3 0.3 1 489 76 76 ALA H H 7.93 0.03 1 490 76 76 ALA HA H 4.69 0.03 1 491 76 76 ALA HB H 1.20 0.03 1 492 76 76 ALA C C 173.8 0.3 1 493 76 76 ALA CA C 50.1 0.3 1 494 76 76 ALA CB C 20.5 0.3 1 495 76 76 ALA N N 123.9 0.3 1 496 77 77 PRO C C 175.8 0.3 1 497 77 77 PRO CA C 60.9 0.3 1 498 77 77 PRO CB C 27.8 0.3 1 499 78 78 HIS H H 8.04 0.03 1 500 78 78 HIS HA H 4.52 0.03 1 501 78 78 HIS HB2 H 2.65 0.03 1 502 78 78 HIS C C 175.5 0.3 1 503 78 78 HIS CA C 56.8 0.3 1 504 78 78 HIS CB C 28.5 0.3 1 505 78 78 HIS N N 130.0 0.3 1 506 79 79 ASN C C 175.3 0.3 1 507 79 79 ASN CA C 56.5 0.3 1 508 79 79 ASN CB C 37.5 0.3 1 509 80 80 THR H H 8.16 0.03 1 510 80 80 THR C C 172.3 0.3 1 511 80 80 THR CA C 64.4 0.3 1 512 80 80 THR CB C 72.610 0.3 1 513 80 80 THR N N 121.4 0.3 1 514 81 81 SER H H 8.17 0.03 1 515 81 81 SER HA H 4.36 0.03 1 516 81 81 SER HB2 H 3.78 0.03 1 517 81 81 SER C C 172.9 0.3 1 518 81 81 SER CA C 57.0 0.3 1 519 81 81 SER CB C 62.6 0.3 1 520 81 81 SER N N 120.0 0.3 1 521 82 82 THR H H 7.77 0.03 1 522 82 82 THR HA H 5.36 0.03 1 523 82 82 THR HB H 4.12 0.03 1 524 82 82 THR HG2 H 1.09 0.03 1 525 82 82 THR C C 172.6 0.3 1 526 82 82 THR CA C 57.6 0.3 1 527 82 82 THR CB C 72.6 0.3 1 528 82 82 THR CG2 C 21.3 0.3 1 529 82 82 THR N N 107.9 0.3 1 530 83 83 TRP H H 9.08 0.03 1 531 83 83 TRP HA H 5.16 0.03 1 532 83 83 TRP HB2 H 3.08 0.03 1 533 83 83 TRP C C 176.5 0.3 1 534 83 83 TRP CA C 54.8 0.3 1 535 83 83 TRP CB C 30.1 0.3 1 536 83 83 TRP N N 121.5 0.3 1 537 84 84 GLU H H 9.23 0.03 1 538 84 84 GLU HA H 4.86 0.03 1 539 84 84 GLU HB2 H 2.22 0.03 1 540 84 84 GLU C C 174.6 0.3 1 541 84 84 GLU CA C 55.3 0.3 1 542 84 84 GLU CB C 34.9 0.3 1 543 84 84 GLU N N 122.3 0.3 1 544 85 85 TYR H H 8.76 0.03 1 545 85 85 TYR HA H 4.67 0.03 1 546 85 85 TYR HB2 H 2.98 0.03 2 547 85 85 TYR HB3 H 2.89 0.03 2 548 85 85 TYR C C 175.4 0.3 1 549 85 85 TYR CA C 57.5 0.3 1 550 85 85 TYR CB C 40.7 0.3 1 551 85 85 TYR N N 118.7 0.3 1 552 86 86 PHE H H 10.41 0.03 1 553 86 86 PHE HA H 5.14 0.03 1 554 86 86 PHE HB2 H 3.37 0.03 1 555 86 86 PHE C C 176.0 0.3 1 556 86 86 PHE CA C 56.3 0.3 1 557 86 86 PHE CB C 42.3 0.3 1 558 86 86 PHE N N 125.6 0.3 1 559 87 87 VAL H H 9.22 0.03 1 560 87 87 VAL HA H 4.27 0.03 1 561 87 87 VAL HB H 1.74 0.03 1 562 87 87 VAL HG1 H 0.44 0.03 1 563 87 87 VAL C C 175.9 0.3 1 564 87 87 VAL CA C 62.0 0.3 1 565 87 87 VAL CB C 32.5 0.3 1 566 87 87 VAL CG1 C 20.0 0.3 1 567 87 87 VAL N N 120.0 0.3 1 568 88 88 ASP H H 9.36 0.03 1 569 88 88 ASP HA H 4.39 0.03 1 570 88 88 ASP HB2 H 2.99 0.03 2 571 88 88 ASP HB3 H 2.94 0.03 2 572 88 88 ASP C C 176.7 0.3 1 573 88 88 ASP CA C 55.6 0.3 1 574 88 88 ASP CB C 39.5 0.3 1 575 88 88 ASP N N 130.9 0.3 1 576 89 89 GLY H H 9.39 0.03 1 577 89 89 GLY HA2 H 4.25 0.03 2 578 89 89 GLY HA3 H 3.47 0.03 2 579 89 89 GLY C C 173.9 0.3 1 580 89 89 GLY CA C 45.8 0.3 1 581 89 89 GLY N N 103.3 0.3 1 582 90 90 GLN H H 8.05 0.03 1 583 90 90 GLN HA H 4.82 0.03 1 584 90 90 GLN HB2 H 2.18 0.03 2 585 90 90 GLN HB3 H 2.13 0.03 2 586 90 90 GLN HG2 H 2.42 0.03 2 587 90 90 GLN HG3 H 2.34 0.03 2 588 90 90 GLN C C 176.4 0.3 1 589 90 90 GLN CA C 54.0 0.3 1 590 90 90 GLN CB C 30.3 0.3 1 591 90 90 GLN N N 120.1 0.3 1 592 91 91 LEU H H 9.24 0.03 1 593 91 91 LEU HA H 4.75 0.03 1 594 91 91 LEU HB2 H 2.00 0.03 1 595 91 91 LEU HD1 H 0.74 0.03 1 596 91 91 LEU HD2 H 0.61 0.03 1 597 91 91 LEU C C 175.5 0.3 1 598 91 91 LEU CA C 58.0 0.3 1 599 91 91 LEU CB C 40.8 0.3 1 600 91 91 LEU N N 130.2 0.3 1 601 92 92 HIS H H 9.69 0.03 1 602 92 92 HIS HA H 4.73 0.03 1 603 92 92 HIS HB2 H 2.98 0.03 1 604 92 92 HIS C C 174.8 0.3 1 605 92 92 HIS CA C 58.0 0.3 1 606 92 92 HIS CB C 34.3 0.3 1 607 92 92 HIS N N 127.8 0.3 1 608 93 93 GLN H H 8.00 0.03 1 609 93 93 GLN HA H 4.47 0.03 1 610 93 93 GLN HB2 H 1.87 0.03 2 611 93 93 GLN HB3 H 1.83 0.03 2 612 93 93 GLN HG2 H 2.17 0.03 1 613 93 93 GLN C C 173.3 0.3 1 614 93 93 GLN CA C 56.0 0.3 1 615 93 93 GLN CB C 36.5 0.3 1 616 93 93 GLN N N 116.3 0.3 1 617 94 94 THR H H 8.16 0.03 1 618 94 94 THR HA H 4.43 0.03 1 619 94 94 THR HB H 3.79 0.03 1 620 94 94 THR HG2 H 1.88 0.03 1 621 94 94 THR C C 173.6 0.3 1 622 94 94 THR CA C 61.6 0.3 1 623 94 94 THR CB C 71.6 0.3 1 624 94 94 THR N N 116.3 0.3 1 625 95 95 PHE H H 9.46 0.03 1 626 95 95 PHE HA H 4.68 0.03 1 627 95 95 PHE HB2 H 3.06 0.03 1 628 95 95 PHE C C 174.3 0.3 1 629 95 95 PHE CA C 57.1 0.3 1 630 95 95 PHE CB C 41.7 0.3 1 631 95 95 PHE N N 124.0 0.3 1 632 96 96 ASP H H 9.09 0.03 1 633 96 96 ASP HA H 4.69 0.03 1 634 96 96 ASP HB2 H 2.95 0.03 2 635 96 96 ASP HB3 H 2.89 0.03 2 636 96 96 ASP C C 176.4 0.3 1 637 96 96 ASP CA C 53.6 0.3 1 638 96 96 ASP CB C 42.7 0.3 1 639 96 96 ASP N N 124.0 0.3 1 640 97 97 GLN H H 9.44 0.03 1 641 97 97 GLN HA H 4.24 0.03 1 642 97 97 GLN HB2 H 2.38 0.03 2 643 97 97 GLN HB3 H 2.05 0.03 2 644 97 97 GLN HG2 H 0.72 0.03 2 645 97 97 GLN HG3 H 0.44 0.03 2 646 97 97 GLN C C 179.0 0.3 1 647 97 97 GLN CA C 53.9 0.3 1 648 97 97 GLN CB C 31.3 0.3 1 649 97 97 GLN N N 130.1 0.3 1 650 98 98 LYS H H 9.52 0.03 1 651 98 98 LYS HA H 3.89 0.03 1 652 98 98 LYS HB2 H 2.00 0.03 1 653 98 98 LYS C C 176.6 0.3 1 654 98 98 LYS CA C 57.3 0.3 1 655 98 98 LYS CB C 29.5 0.3 1 656 98 98 LYS N N 117.0 0.3 1 657 99 99 GLY H H 8.28 0.03 1 658 99 99 GLY HA2 H 4.00 0.03 2 659 99 99 GLY HA3 H 3.45 0.03 2 660 99 99 GLY C C 175.6 0.3 1 661 99 99 GLY CA C 46.3 0.3 1 662 99 99 GLY N N 106.9 0.3 1 663 100 100 GLN H H 7.50 0.03 1 664 100 100 GLN HA H 4.23 0.03 1 665 100 100 GLN HB2 H 2.07 0.03 1 666 100 100 GLN HG2 H 2.37 0.03 1 667 100 100 GLN C C 176.2 0.3 1 668 100 100 GLN CA C 54.7 0.3 1 669 100 100 GLN CB C 30.4 0.3 1 670 100 100 GLN CG C 33.0 0.3 1 671 100 100 GLN N N 118.1 0.3 1 672 101 101 GLN H H 8.83 0.03 1 673 101 101 GLN HA H 4.29 0.03 1 674 101 101 GLN HB2 H 2.00 0.03 1 675 101 101 GLN HG2 H 2.30 0.03 1 676 101 101 GLN C C 174.7 0.3 1 677 101 101 GLN CA C 54.4 0.3 1 678 101 101 GLN CB C 29.2 0.3 1 679 101 101 GLN CG C 30.2 0.3 1 680 101 101 GLN N N 121.8 0.3 1 681 103 103 PRO C C 174.2 0.3 1 682 103 103 PRO CA C 61.9 0.3 1 683 103 103 PRO CB C 32.1 0.3 1 684 104 104 THR H H 7.68 0.03 1 685 104 104 THR HA H 4.44 0.03 1 686 104 104 THR HG2 H 1.19 0.03 1 687 104 104 THR C C 175.1 0.3 1 688 104 104 THR CA C 64.1 0.3 1 689 104 104 THR CB C 68.8 0.3 1 690 104 104 THR CG2 C 21.4 0.3 1 691 104 104 THR N N 103.6 0.3 1 692 105 105 SER H H 6.94 0.03 1 693 105 105 SER HA H 4.31 0.03 1 694 105 105 SER HB2 H 3.78 0.03 2 695 105 105 SER HB3 H 3.73 0.03 2 696 105 105 SER C C 172.8 0.3 1 697 105 105 SER CA C 56.9 0.3 1 698 105 105 SER CB C 64.0 0.3 1 699 105 105 SER N N 113.7 0.3 1 700 106 106 LEU H H 7.38 0.03 1 701 106 106 LEU HA H 4.51 0.03 1 702 106 106 LEU HB2 H 2.29 0.03 1 703 106 106 LEU HD1 H 0.80 0.03 1 704 106 106 LEU C C 173.7 0.3 1 705 106 106 LEU CA C 54.3 0.3 1 706 106 106 LEU CB C 45.0 0.3 1 707 106 106 LEU N N 126.3 0.3 1 708 107 107 THR H H 8.00 0.03 1 709 107 107 THR HA H 4.32 0.03 1 710 107 107 THR HB H 3.43 0.03 1 711 107 107 THR HG2 H 0.82 0.03 1 712 107 107 THR C C 173.6 0.3 1 713 107 107 THR CA C 60.8 0.3 1 714 107 107 THR CB C 71.5 0.3 1 715 107 107 THR CG2 C 21.5 0.3 1 716 107 107 THR N N 120.9 0.3 1 717 108 108 HIS H H 9.05 0.03 1 718 108 108 HIS HA H 4.48 0.03 1 719 108 108 HIS HB2 H 2.23 0.03 2 720 108 108 HIS HB3 H 2.03 0.03 2 721 108 108 HIS C C 174.4 0.3 1 722 108 108 HIS CA C 53.5 0.3 1 723 108 108 HIS CB C 34.5 0.3 1 724 108 108 HIS N N 127.1 0.3 1 725 109 109 THR H H 8.40 0.03 1 726 109 109 THR HA H 4.44 0.03 1 727 109 109 THR HB H 3.78 0.03 1 728 109 109 THR C C 174.9 0.3 1 729 109 109 THR CA C 62.5 0.3 1 730 109 109 THR CB C 69.9 0.3 1 731 109 109 THR N N 119.8 0.3 1 732 110 110 LEU H H 9.13 0.03 1 733 110 110 LEU HA H 4.90 0.03 1 734 110 110 LEU HB2 H 1.63 0.03 1 735 110 110 LEU HD1 H 0.45 0.03 1 736 110 110 LEU HD2 H 0.32 0.03 1 737 110 110 LEU C C 176.2 0.3 1 738 110 110 LEU CA C 53.1 0.3 1 739 110 110 LEU CB C 43.1 0.3 1 740 110 110 LEU N N 128.8 0.3 1 741 111 111 THR H H 8.89 0.03 1 742 111 111 THR HA H 4.94 0.03 1 743 111 111 THR C C 174.4 0.3 1 744 111 111 THR CA C 59.9 0.3 1 745 111 111 THR CB C 71.8 0.3 1 746 111 111 THR N N 110.5 0.3 1 747 112 112 ASP H H 8.71 0.03 1 748 112 112 ASP HA H 4.10 0.03 1 749 112 112 ASP HB2 H 2.86 0.03 2 750 112 112 ASP HB3 H 2.67 0.03 2 751 112 112 ASP C C 175.3 0.3 1 752 112 112 ASP CA C 55.2 0.3 1 753 112 112 ASP CB C 39.4 0.3 1 754 112 112 ASP N N 118.1 0.3 1 755 113 113 LEU H H 8.73 0.03 1 756 113 113 LEU HA H 3.95 0.03 1 757 113 113 LEU HB2 H 1.62 0.03 1 758 113 113 LEU HG H 1.32 0.03 1 759 113 113 LEU HD1 H 0.85 0.03 1 760 113 113 LEU HD2 H 0.54 0.03 1 761 113 113 LEU C C 174.6 0.3 1 762 113 113 LEU CA C 53.6 0.3 1 763 113 113 LEU CB C 41.4 0.3 1 764 113 113 LEU N N 119.4 0.3 1 765 114 114 PRO C C 175.8 0.3 1 766 114 114 PRO CA C 61.7 0.3 1 767 114 114 PRO CB C 31.7 0.3 1 768 115 115 THR H H 7.85 0.03 1 769 115 115 THR HA H 4.44 0.03 1 770 115 115 THR HB H 3.77 0.03 1 771 115 115 THR HG2 H 1.19 0.03 1 772 115 115 THR C C 177.7 0.3 1 773 115 115 THR CA C 63.2 0.3 1 774 115 115 THR CB C 70.2 0.3 1 775 115 115 THR N N 110.3 0.3 1 776 116 116 GLY H H 9.34 0.03 1 777 116 116 GLY HA2 H 4.49 0.03 2 778 116 116 GLY HA3 H 3.75 0.03 2 779 116 116 GLY C C 173.5 0.3 1 780 116 116 GLY CA C 44.1 0.3 1 781 116 116 GLY N N 114.1 0.3 1 782 117 117 GLU H H 8.38 0.03 1 783 117 117 GLU HA H 3.88 0.03 1 784 117 117 GLU HB2 H 1.93 0.03 1 785 117 117 GLU HG2 H 2.28 0.03 1 786 117 117 GLU C C 176.4 0.3 1 787 117 117 GLU CA C 56.2 0.3 1 788 117 117 GLU CB C 29.6 0.3 1 789 117 117 GLU N N 121.8 0.3 1 790 118 118 HIS H H 8.95 0.03 1 791 118 118 HIS HA H 5.20 0.03 1 792 118 118 HIS HB2 H 3.08 0.03 2 793 118 118 HIS HB3 H 2.98 0.03 2 794 118 118 HIS C C 173.1 0.3 1 795 118 118 HIS CA C 55.1 0.3 1 796 118 118 HIS CB C 34.4 0.3 1 797 118 118 HIS N N 119.9 0.3 1 798 119 119 THR H H 8.92 0.03 1 799 119 119 THR HA H 5.07 0.03 1 800 119 119 THR HB H 4.01 0.03 1 801 119 119 THR C C 175.3 0.3 1 802 119 119 THR CA C 62.6 0.3 1 803 119 119 THR CB C 71.0 0.3 1 804 119 119 THR CG2 C 31.3 0.3 1 805 119 119 THR N N 117.2 0.3 1 806 120 120 ILE H H 9.74 0.03 1 807 120 120 ILE HA H 5.24 0.03 1 808 120 120 ILE HB H 1.89 0.03 1 809 120 120 ILE HG12 H 1.60 0.03 2 810 120 120 ILE HG13 H 0.95 0.03 2 811 120 120 ILE HD1 H 0.63 0.03 1 812 120 120 ILE C C 175.0 0.3 1 813 120 120 ILE CA C 59.3 0.3 1 814 120 120 ILE CB C 40.2 0.3 1 815 120 120 ILE N N 130.9 0.3 1 816 121 121 LEU H H 9.00 0.03 1 817 121 121 LEU HA H 5.28 0.03 1 818 121 121 LEU HB2 H 1.47 0.03 1 819 121 121 LEU HD1 H 0.96 0.03 1 820 121 121 LEU HD2 H 0.89 0.03 1 821 121 121 LEU C C 174.5 0.3 1 822 121 121 LEU CA C 54.1 0.3 1 823 121 121 LEU CB C 44.2 0.3 1 824 121 121 LEU N N 129.9 0.3 1 825 122 122 ALA H H 9.86 0.03 1 826 122 122 ALA HA H 5.40 0.03 1 827 122 122 ALA HB H 1.62 0.03 1 828 122 122 ALA C C 175.2 0.3 1 829 122 122 ALA CA C 50.1 0.3 1 830 122 122 ALA CB C 24.4 0.3 1 831 122 122 ALA N N 131.2 0.3 1 832 123 123 ARG H H 9.60 0.03 1 833 123 123 ARG HA H 5.38 0.03 1 834 123 123 ARG HB2 H 2.10 0.03 1 835 123 123 ARG C C 174.0 0.3 1 836 123 123 ARG CA C 55.2 0.3 1 837 123 123 ARG CB C 34.9 0.3 1 838 123 123 ARG N N 124.8 0.3 1 839 124 124 TRP H H 9.02 0.03 1 840 124 124 TRP HA H 4.52 0.03 1 841 124 124 TRP HB2 H 2.55 0.03 1 842 124 124 TRP C C 174.5 0.3 1 843 124 124 TRP CA C 53.6 0.3 1 844 124 124 TRP CB C 31.9 0.3 1 845 124 124 TRP N N 128.1 0.3 1 846 125 125 ASN H H 8.25 0.03 1 847 125 125 ASN HA H 4.63 0.03 1 848 125 125 ASN HB2 H 2.91 0.03 2 849 125 125 ASN HB3 H 2.88 0.03 2 850 125 125 ASN C C 173.2 0.3 1 851 125 125 ASN CA C 51.5 0.3 1 852 125 125 ASN CB C 40.3 0.3 1 853 125 125 ASN N N 123.8 0.3 1 854 127 127 SER C C 176.3 0.3 1 855 127 127 SER CA C 61.3 0.3 1 856 127 127 SER CB C 63.2 0.3 1 857 128 128 ASN H H 8.40 0.03 1 858 128 128 ASN C C 174.7 0.3 1 859 128 128 ASN CA C 54.0 0.3 1 860 128 128 ASN CB C 37.9 0.3 1 861 128 128 ASN N N 117.0 0.3 1 862 129 129 THR H H 7.22 0.03 1 863 129 129 THR HA H 4.65 0.03 1 864 129 129 THR HB H 4.61 0.03 1 865 129 129 THR HG2 H 1.01 0.03 1 866 129 129 THR C C 173.5 0.3 1 867 129 129 THR CA C 59.8 0.3 1 868 129 129 THR CB C 71.7 0.3 1 869 129 129 THR N N 108.4 0.3 1 870 130 130 ASN H H 8.61 0.03 1 871 130 130 ASN HA H 4.61 0.03 1 872 130 130 ASN HB2 H 2.48 0.03 1 873 130 130 ASN C C 175.2 0.3 1 874 130 130 ASN CA C 52.6 0.3 1 875 130 130 ASN CB C 38.6 0.3 1 876 130 130 ASN N N 116.8 0.3 1 877 131 131 ASN H H 7.75 0.03 1 878 131 131 ASN HA H 5.03 0.03 1 879 131 131 ASN HB2 H 2.89 0.03 1 880 131 131 ASN C C 173.1 0.3 1 881 131 131 ASN CA C 52.9 0.3 1 882 131 131 ASN CB C 41.9 0.3 1 883 131 131 ASN N N 117.3 0.3 1 884 132 132 ALA H H 9.09 0.03 1 885 132 132 ALA HA H 5.10 0.03 1 886 132 132 ALA C C 175.0 0.3 1 887 132 132 ALA CA C 50.0 0.3 1 888 132 132 ALA CB C 23.7 0.3 1 889 132 132 ALA N N 121.7 0.3 1 890 133 133 PHE H H 8.37 0.03 1 891 133 133 PHE HA H 5.14 0.03 1 892 133 133 PHE HB2 H 2.47 0.03 1 893 133 133 PHE C C 177.3 0.3 1 894 133 133 PHE CA C 56.4 0.3 1 895 133 133 PHE CB C 42.8 0.3 1 896 133 133 PHE N N 115.3 0.3 1 897 134 134 TYR C C 176.3 0.3 1 898 134 134 TYR CA C 59.6 0.3 1 899 134 134 TYR CB C 41.6 0.3 1 900 135 135 ASN H H 8.95 0.03 1 901 135 135 ASN HA H 4.51 0.03 1 902 135 135 ASN HB2 H 2.34 0.03 2 903 135 135 ASN HB3 H 2.28 0.03 2 904 135 135 ASN C C 173.9 0.3 1 905 135 135 ASN CA C 52.4 0.3 1 906 135 135 ASN CB C 45.8 0.3 1 907 135 135 ASN N N 119.6 0.3 1 908 136 136 CYS H H 9.89 0.03 1 909 136 136 CYS C C 173.8 0.3 1 910 136 136 CYS CA C 53.4 0.3 1 911 136 136 CYS CB C 43.1 0.3 1 912 136 136 CYS N N 123.5 0.3 1 913 137 137 MET H H 9.63 0.03 1 914 137 137 MET HA H 5.00 0.03 1 915 137 137 MET HB2 H 1.87 0.03 1 916 137 137 MET C C 174.5 0.3 1 917 137 137 MET CA C 54.9 0.3 1 918 137 137 MET CB C 30.9 0.3 1 919 137 137 MET N N 121.1 0.3 1 920 138 138 ASP H H 10.13 0.03 1 921 138 138 ASP HA H 4.76 0.03 1 922 138 138 ASP HB2 H 3.12 0.03 1 923 138 138 ASP C C 176.1 0.3 1 924 138 138 ASP CA C 55.0 0.3 1 925 138 138 ASP CB C 41.9 0.3 1 926 138 138 ASP N N 126.4 0.3 1 927 139 139 VAL H H 8.93 0.03 1 928 139 139 VAL HA H 5.55 0.03 1 929 139 139 VAL HB H 2.07 0.03 1 930 139 139 VAL HG1 H 0.69 0.03 1 931 139 139 VAL C C 175.0 0.3 1 932 139 139 VAL CA C 58.5 0.3 1 933 139 139 VAL CB C 36.8 0.3 1 934 139 139 VAL CG1 C 20.2 0.3 1 935 139 139 VAL N N 116.3 0.3 1 936 140 140 VAL H H 8.34 0.03 1 937 140 140 VAL HA H 4.35 0.03 1 938 140 140 VAL HB H 2.10 0.03 1 939 140 140 VAL HG1 H 0.76 0.03 1 940 140 140 VAL HG2 H 0.71 0.03 1 941 140 140 VAL C C 175.2 0.3 1 942 140 140 VAL CA C 62.0 0.3 1 943 140 140 VAL CB C 33.8 0.3 1 944 140 140 VAL N N 121.5 0.3 1 945 141 141 VAL H H 8.94 0.03 1 946 141 141 VAL HA H 3.53 0.03 1 947 141 141 VAL HB H 1.48 0.03 1 948 141 141 VAL C C 177.4 0.3 1 949 141 141 VAL CA C 61.3 0.3 1 950 141 141 VAL CB C 32.3 0.3 1 951 141 141 VAL N N 130.4 0.3 1 952 142 142 SER H H 8.68 0.03 1 953 142 142 SER HA H 4.38 0.03 1 954 142 142 SER HB2 H 3.74 0.03 1 955 142 142 SER C C 178.4 0.3 1 956 142 142 SER CA C 60.1 0.3 1 957 142 142 SER CB C 65.5 0.3 1 958 142 142 SER N N 130.8 0.3 1 stop_ save_