data_15836 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of protein encoded by MTH693 from Methanobacterium thermoautotrophicum: Northeast Structural Genomics Consortium target tt824a ; _BMRB_accession_number 15836 _BMRB_flat_file_name bmr15836.str _Entry_type original _Submission_date 2008-06-27 _Accession_date 2008-06-27 _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 Wu Yibing . . 2 Singarapu 'Kiran Kumar' . . 3 Semesi Anthony . . 4 Sukumaran Dinesh . . 5 Yee Adelinda . . 6 Garcia Maite . . 7 Arrowsmith Cheryl . . 8 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 507 "13C chemical shifts" 374 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update BMRB 'update entity/assembly name' 2008-08-19 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure of protein encoded by MTH693 from Methanobacterium thermoautotrophicum: Northeast Structural Genomics Consortium target tt824a' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Yibing . . 2 Singarapu 'Kiran Kumar' . . 3 Semesi Anthony . . 4 Sukumaran Dinesh . . 5 Yee Adelinda . . 6 Garcia Maite . . 7 Arrowsmith Cheryl . . 8 Szyperski Thomas . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name tt824a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label tt824a $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common tt824a _Molecular_mass 10932.419 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 101 _Mol_residue_sequence ; MGSSHHHHHHSSGRENLYFQ GHMAARITGEPSKKAVSDRL IGRKGVVMEAISPQNSGLVK VDGETWRATSGTVLDVGEEV SVKAIEGVKLVVEKLEEQKG S ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 ARG 15 GLU 16 ASN 17 LEU 18 TYR 19 PHE 20 GLN 21 GLY 22 HIS 23 MET 24 ALA 25 ALA 26 ARG 27 ILE 28 THR 29 GLY 30 GLU 31 PRO 32 SER 33 LYS 34 LYS 35 ALA 36 VAL 37 SER 38 ASP 39 ARG 40 LEU 41 ILE 42 GLY 43 ARG 44 LYS 45 GLY 46 VAL 47 VAL 48 MET 49 GLU 50 ALA 51 ILE 52 SER 53 PRO 54 GLN 55 ASN 56 SER 57 GLY 58 LEU 59 VAL 60 LYS 61 VAL 62 ASP 63 GLY 64 GLU 65 THR 66 TRP 67 ARG 68 ALA 69 THR 70 SER 71 GLY 72 THR 73 VAL 74 LEU 75 ASP 76 VAL 77 GLY 78 GLU 79 GLU 80 VAL 81 SER 82 VAL 83 LYS 84 ALA 85 ILE 86 GLU 87 GLY 88 VAL 89 LYS 90 LEU 91 VAL 92 VAL 93 GLU 94 LYS 95 LEU 96 GLU 97 GLU 98 GLN 99 LYS 100 GLY 101 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2K5H "Solution Nmr Structure Of Protein Encoded By Mth693 From Methanobacterium Thermoautotrophicum: Northeast Structural Genomics Co" 100.00 101 100.00 100.00 1.56e-64 DBJ BAM69871 "conserved hypothetical protein [Methanothermobacter sp. CaT2]" 76.24 142 98.70 98.70 6.82e-44 GB AAB85198 "conserved protein [Methanothermobacter thermautotrophicus str. Delta H]" 76.24 146 98.70 98.70 8.09e-44 REF WP_048060880 "MULTISPECIES: hypothetical protein [Methanothermobacter]" 76.24 142 98.70 98.70 6.82e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Methanobacterium thermoautotrophicum' 145262 Archaea . Methanobacterium thermoautotrophicum stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . p11 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 0.7 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version . loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_4,3D,_GFT_HNNCABCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D, GFT HNNCABCA' _Sample_label $sample_1 save_ save_4,3D,_GFT_CABCACONNH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D, GFT CABCACONNH' _Sample_label $sample_1 save_ save_4,3D,_GFT_HCCH_COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D, GFT HCCH COSY' _Sample_label $sample_1 save_ save_3D,_15N-13C_RESOLVEDSIMULTANIOUS_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D, 15N-13C RESOLVEDSIMULTANIOUS NOESY' _Sample_label $sample_1 save_ save_4,3D,_GFT_HAHB(CABCA)CONNH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D, GFT HAHB(CABCA)CONNH' _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' 0.3 . M pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $AutoAssign $XEASY stop_ loop_ _Experiment_label '4,3D, GFT HNNCABCA' '4,3D, GFT CABCACONNH' '4,3D, GFT HCCH COSY' '3D, 15N-13C RESOLVEDSIMULTANIOUS NOESY' 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 tt824a _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 11 11 SER C C 174.7 . 1 2 12 12 SER H H 9.43 . 1 3 12 12 SER N N 119.6 . 1 4 13 13 GLY H H 8.34 . 1 5 13 13 GLY C C 174.4 . 1 6 13 13 GLY N N 109.5 . 1 7 14 14 ARG H H 8.19 . 1 8 14 14 ARG HA H 4.32 . 1 9 14 14 ARG HB2 H 1.83 . 2 10 14 14 ARG HB3 H 1.81 . 2 11 14 14 ARG HG2 H 1.58 . 2 12 14 14 ARG HG3 H 1.58 . 2 13 14 14 ARG C C 176.5 . 1 14 14 14 ARG CA C 56.2 . 1 15 14 14 ARG CB C 30.6 . 1 16 14 14 ARG CG C 27.3 . 1 17 14 14 ARG N N 120.2 . 1 18 15 15 GLU H H 8.62 . 1 19 15 15 GLU HA H 4.21 . 1 20 15 15 GLU HB2 H 1.96 . 2 21 15 15 GLU HB3 H 2.04 . 2 22 15 15 GLU HG2 H 2.27 . 2 23 15 15 GLU HG3 H 2.27 . 2 24 15 15 GLU C C 176.3 . 1 25 15 15 GLU CA C 57.1 . 1 26 15 15 GLU CB C 29.9 . 1 27 15 15 GLU CG C 36.2 . 1 28 15 15 GLU N N 121.1 . 1 29 16 16 ASN H H 8.38 . 1 30 16 16 ASN HA H 4.65 . 1 31 16 16 ASN HB2 H 2.79 . 2 32 16 16 ASN HB3 H 2.73 . 2 33 16 16 ASN HD21 H 7.57 . 2 34 16 16 ASN HD22 H 6.90 . 2 35 16 16 ASN C C 175.1 . 1 36 16 16 ASN CA C 53.3 . 1 37 16 16 ASN CB C 38.7 . 1 38 16 16 ASN N N 118.9 . 1 39 16 16 ASN ND2 N 112.9 . 1 40 17 17 LEU H H 8.06 . 1 41 17 17 LEU HA H 4.21 . 1 42 17 17 LEU HB2 H 1.48 . 2 43 17 17 LEU HB3 H 1.35 . 2 44 17 17 LEU HD1 H 0.85 . 2 45 17 17 LEU HD2 H 0.79 . 2 46 17 17 LEU HG H 1.48 . 1 47 17 17 LEU C C 177.1 . 1 48 17 17 LEU CA C 55.5 . 1 49 17 17 LEU CB C 42.2 . 1 50 17 17 LEU CD1 C 24.9 . 1 51 17 17 LEU CD2 C 23.4 . 1 52 17 17 LEU CG C 26.8 . 1 53 17 17 LEU N N 121.9 . 1 54 18 18 TYR H H 8.03 . 1 55 18 18 TYR HA H 4.50 . 1 56 18 18 TYR HB2 H 2.95 . 2 57 18 18 TYR HB3 H 2.86 . 2 58 18 18 TYR HD1 H 7.00 . 3 59 18 18 TYR HD2 H 7.00 . 3 60 18 18 TYR HE1 H 6.79 . 3 61 18 18 TYR HE2 H 6.79 . 3 62 18 18 TYR C C 175.7 . 1 63 18 18 TYR CA C 57.8 . 1 64 18 18 TYR CB C 38.5 . 1 65 18 18 TYR CD1 C 133.0 . 1 66 18 18 TYR CE1 C 117.8 . 1 67 18 18 TYR N N 119.4 . 1 68 19 19 PHE H H 8.05 . 1 69 19 19 PHE HA H 4.56 . 1 70 19 19 PHE HB2 H 3.02 . 2 71 19 19 PHE HB3 H 3.08 . 2 72 19 19 PHE HD1 H 7.23 . 3 73 19 19 PHE HD2 H 7.23 . 3 74 19 19 PHE HE1 H 7.32 . 3 75 19 19 PHE HE2 H 7.32 . 3 76 19 19 PHE HZ H 7.26 . 1 77 19 19 PHE C C 176.7 . 1 78 19 19 PHE CA C 57.8 . 1 79 19 19 PHE CB C 39.5 . 1 80 19 19 PHE CD1 C 131.8 . 1 81 19 19 PHE CE1 C 131.6 . 1 82 19 19 PHE CZ C 129.9 . 1 83 19 19 PHE N N 121.1 . 1 84 20 20 GLN H H 8.25 . 1 85 20 20 GLN HA H 4.22 . 1 86 20 20 GLN HB2 H 1.90 . 2 87 20 20 GLN HB3 H 2.07 . 2 88 20 20 GLN HE21 H 7.46 . 2 89 20 20 GLN HE22 H 6.85 . 2 90 20 20 GLN HG2 H 2.27 . 2 91 20 20 GLN HG3 H 2.27 . 2 92 20 20 GLN C C 176.2 . 1 93 20 20 GLN CA C 56.0 . 1 94 20 20 GLN CB C 29.2 . 1 95 20 20 GLN CG C 33.8 . 1 96 20 20 GLN N N 121.9 . 1 97 20 20 GLN NE2 N 112.2 . 1 98 21 21 GLY H H 7.88 . 1 99 21 21 GLY HA2 H 3.82 . 2 100 21 21 GLY HA3 H 3.91 . 2 101 21 21 GLY C C 178.1 . 1 102 21 21 GLY CA C 45.5 . 1 103 21 21 GLY N N 108.7 . 1 104 22 22 HIS H H 8.24 . 1 105 22 22 HIS HA H 4.62 . 1 106 22 22 HIS HB2 H 3.84 . 2 107 22 22 HIS HB3 H 3.14 . 2 108 22 22 HIS HD2 H 6.93 . 1 109 22 22 HIS HE1 H 8.08 . 1 110 22 22 HIS C C 175.5 . 1 111 22 22 HIS CA C 56.3 . 1 112 22 22 HIS CB C 30.6 . 1 113 22 22 HIS CD2 C 119.8 . 1 114 22 22 HIS CE1 C 136.1 . 1 115 22 22 HIS N N 119.3 . 1 116 23 23 MET H H 8.24 . 1 117 23 23 MET HA H 4.39 . 1 118 23 23 MET HB2 H 1.95 . 2 119 23 23 MET HB3 H 2.03 . 2 120 23 23 MET HG2 H 2.44 . 2 121 23 23 MET HG3 H 2.41 . 2 122 23 23 MET C C 175.9 . 1 123 23 23 MET CA C 55.4 . 1 124 23 23 MET CB C 32.6 . 1 125 23 23 MET CG C 32.1 . 1 126 23 23 MET N N 121.1 . 1 127 24 24 ALA H H 8.23 . 1 128 24 24 ALA HA H 4.26 . 1 129 24 24 ALA HB H 1.38 . 1 130 24 24 ALA C C 177.4 . 1 131 24 24 ALA CA C 52.5 . 1 132 24 24 ALA CB C 19.2 . 1 133 24 24 ALA N N 124.8 . 1 134 25 25 ALA H H 8.15 . 1 135 25 25 ALA HA H 4.28 . 1 136 25 25 ALA HB H 1.38 . 1 137 25 25 ALA C C 177.6 . 1 138 25 25 ALA CA C 52.4 . 1 139 25 25 ALA CB C 19.1 . 1 140 25 25 ALA N N 122.7 . 1 141 26 26 ARG H H 8.20 . 1 142 26 26 ARG HA H 4.34 . 1 143 26 26 ARG HB2 H 1.76 . 2 144 26 26 ARG HB3 H 1.76 . 2 145 26 26 ARG HD2 H 3.18 . 2 146 26 26 ARG HD3 H 3.18 . 2 147 26 26 ARG HG2 H 1.59 . 2 148 26 26 ARG HG3 H 1.59 . 2 149 26 26 ARG C C 176.3 . 1 150 26 26 ARG CA C 56.0 . 1 151 26 26 ARG CB C 30.6 . 1 152 26 26 ARG CD C 43.1 . 1 153 26 26 ARG CG C 27.1 . 1 154 26 26 ARG N N 120.2 . 1 155 27 27 ILE H H 8.25 . 1 156 27 27 ILE HA H 4.25 . 1 157 27 27 ILE HB H 1.90 . 1 158 27 27 ILE HD1 H 0.85 . 1 159 27 27 ILE HG12 H 1.20 . 2 160 27 27 ILE HG13 H 1.48 . 2 161 27 27 ILE HG2 H 0.91 . 1 162 27 27 ILE C C 176.5 . 1 163 27 27 ILE CA C 61.0 . 1 164 27 27 ILE CB C 38.5 . 1 165 27 27 ILE CD1 C 12.8 . 1 166 27 27 ILE CG1 C 27.2 . 1 167 27 27 ILE CG2 C 17.5 . 1 168 27 27 ILE N N 122.3 . 1 169 28 28 THR H H 8.22 . 1 170 28 28 THR HA H 4.37 . 1 171 28 28 THR HB H 4.23 . 1 172 28 28 THR HG2 H 1.20 . 1 173 28 28 THR C C 174.9 . 1 174 28 28 THR CA C 61.8 . 1 175 28 28 THR CB C 69.8 . 1 176 28 28 THR CG2 C 21.4 . 1 177 28 28 THR N N 117.8 . 1 178 29 29 GLY H H 8.37 . 1 179 29 29 GLY HA2 H 3.97 . 2 180 29 29 GLY HA3 H 3.97 . 2 181 29 29 GLY C C 173.6 . 1 182 29 29 GLY CA C 45.0 . 1 183 29 29 GLY N N 111.1 . 1 184 30 30 GLU H H 8.24 . 1 185 30 30 GLU HA H 4.62 . 1 186 30 30 GLU HB2 H 2.04 . 2 187 30 30 GLU HB3 H 1.91 . 2 188 30 30 GLU HG2 H 2.29 . 2 189 30 30 GLU HG3 H 2.29 . 2 190 30 30 GLU CA C 54.2 . 1 191 30 30 GLU CB C 29.8 . 1 192 30 30 GLU CG C 35.8 . 1 193 30 30 GLU N N 121.6 . 1 194 31 31 PRO HA H 4.41 . 1 195 31 31 PRO HB2 H 1.96 . 2 196 31 31 PRO HB3 H 2.27 . 2 197 31 31 PRO HD2 H 3.72 . 2 198 31 31 PRO HD3 H 3.81 . 2 199 31 31 PRO HG2 H 2.04 . 2 200 31 31 PRO HG3 H 2.00 . 2 201 31 31 PRO C C 177.0 . 1 202 31 31 PRO CA C 63.1 . 1 203 31 31 PRO CB C 32.0 . 1 204 31 31 PRO CD C 50.5 . 1 205 31 31 PRO CG C 27.4 . 1 206 32 32 SER H H 8.43 . 1 207 32 32 SER HA H 4.35 . 1 208 32 32 SER HB2 H 3.87 . 2 209 32 32 SER HB3 H 3.78 . 2 210 32 32 SER C C 174.9 . 1 211 32 32 SER CA C 58.5 . 1 212 32 32 SER CB C 63.6 . 1 213 32 32 SER N N 115.8 . 1 214 33 33 LYS H H 8.35 . 1 215 33 33 LYS HA H 4.34 . 1 216 33 33 LYS HB2 H 1.72 . 2 217 33 33 LYS HB3 H 1.87 . 2 218 33 33 LYS HD2 H 1.61 . 2 219 33 33 LYS HD3 H 1.61 . 2 220 33 33 LYS HE2 H 2.96 . 2 221 33 33 LYS HE3 H 2.96 . 2 222 33 33 LYS HG2 H 1.47 . 2 223 33 33 LYS HG3 H 1.42 . 2 224 33 33 LYS C C 176.7 . 1 225 33 33 LYS CA C 56.1 . 1 226 33 33 LYS CB C 32.8 . 1 227 33 33 LYS CD C 28.8 . 1 228 33 33 LYS CE C 41.8 . 1 229 33 33 LYS CG C 24.9 . 1 230 33 33 LYS N N 123.5 . 1 231 34 34 LYS H H 8.26 . 1 232 34 34 LYS HA H 4.33 . 1 233 34 34 LYS HB2 H 1.89 . 2 234 34 34 LYS HB3 H 1.77 . 2 235 34 34 LYS HD2 H 1.66 . 2 236 34 34 LYS HD3 H 1.66 . 2 237 34 34 LYS HE2 H 2.94 . 2 238 34 34 LYS HE3 H 2.94 . 2 239 34 34 LYS HG2 H 1.46 . 2 240 34 34 LYS HG3 H 1.46 . 2 241 34 34 LYS C C 176.0 . 1 242 34 34 LYS CA C 56.4 . 1 243 34 34 LYS CB C 33.2 . 1 244 34 34 LYS CD C 29.0 . 1 245 34 34 LYS CE C 41.8 . 1 246 34 34 LYS CG C 24.9 . 1 247 34 34 LYS N N 122.2 . 1 248 35 35 ALA H H 8.31 . 1 249 35 35 ALA HA H 4.48 . 1 250 35 35 ALA HB H 1.44 . 1 251 35 35 ALA C C 178.0 . 1 252 35 35 ALA CA C 52.2 . 1 253 35 35 ALA CB C 19.5 . 1 254 35 35 ALA N N 124.6 . 1 255 36 36 VAL H H 8.24 . 1 256 36 36 VAL HA H 3.84 . 1 257 36 36 VAL HB H 1.99 . 1 258 36 36 VAL HG1 H 0.84 . 2 259 36 36 VAL HG2 H 0.95 . 2 260 36 36 VAL C C 175.9 . 1 261 36 36 VAL CA C 62.9 . 1 262 36 36 VAL CB C 32.5 . 1 263 36 36 VAL CG1 C 21.8 . 1 264 36 36 VAL CG2 C 20.8 . 1 265 36 36 VAL N N 119.3 . 1 266 37 37 SER H H 7.56 . 1 267 37 37 SER HA H 4.43 . 1 268 37 37 SER HB2 H 3.81 . 2 269 37 37 SER HB3 H 4.00 . 2 270 37 37 SER C C 174.5 . 1 271 37 37 SER CA C 58.3 . 1 272 37 37 SER CB C 64.4 . 1 273 37 37 SER N N 116.8 . 1 274 38 38 ASP H H 8.43 . 1 275 38 38 ASP HA H 4.28 . 1 276 38 38 ASP HB2 H 2.66 . 2 277 38 38 ASP HB3 H 2.73 . 2 278 38 38 ASP C C 177.6 . 1 279 38 38 ASP CA C 55.9 . 1 280 38 38 ASP CB C 40.2 . 1 281 38 38 ASP N N 121.2 . 1 282 39 39 ARG H H 7.86 . 1 283 39 39 ARG HA H 4.19 . 1 284 39 39 ARG HB2 H 1.81 . 2 285 39 39 ARG HB3 H 1.81 . 2 286 39 39 ARG HD2 H 3.20 . 2 287 39 39 ARG HD3 H 3.20 . 2 288 39 39 ARG HG2 H 1.51 . 2 289 39 39 ARG HG3 H 1.63 . 2 290 39 39 ARG C C 176.7 . 1 291 39 39 ARG CA C 57.7 . 1 292 39 39 ARG CB C 29.6 . 1 293 39 39 ARG CD C 43.1 . 1 294 39 39 ARG CG C 27.3 . 1 295 39 39 ARG N N 119.7 . 1 296 40 40 LEU H H 7.69 . 1 297 40 40 LEU HA H 3.95 . 1 298 40 40 LEU HB2 H 1.10 . 2 299 40 40 LEU HB3 H 1.49 . 2 300 40 40 LEU HD1 H 0.17 . 2 301 40 40 LEU HD2 H 0.58 . 2 302 40 40 LEU HG H 1.41 . 1 303 40 40 LEU C C 177.4 . 1 304 40 40 LEU CA C 55.7 . 1 305 40 40 LEU CB C 43.2 . 1 306 40 40 LEU CD1 C 25.4 . 1 307 40 40 LEU CD2 C 22.6 . 1 308 40 40 LEU CG C 27.2 . 1 309 40 40 LEU N N 117.5 . 1 310 41 41 ILE H H 7.28 . 1 311 41 41 ILE HA H 3.21 . 1 312 41 41 ILE HB H 1.84 . 1 313 41 41 ILE HD1 H 0.83 . 1 314 41 41 ILE HG12 H 1.51 . 2 315 41 41 ILE HG13 H 0.79 . 2 316 41 41 ILE HG2 H 0.82 . 1 317 41 41 ILE C C 177.6 . 1 318 41 41 ILE CA C 63.8 . 1 319 41 41 ILE CB C 36.2 . 1 320 41 41 ILE CD1 C 12.5 . 1 321 41 41 ILE CG1 C 29.0 . 1 322 41 41 ILE CG2 C 17.1 . 1 323 41 41 ILE N N 117.4 . 1 324 42 42 GLY H H 9.19 . 1 325 42 42 GLY HA2 H 3.65 . 2 326 42 42 GLY HA3 H 4.35 . 2 327 42 42 GLY C C 174.9 . 1 328 42 42 GLY CA C 44.7 . 1 329 42 42 GLY N N 116.0 . 1 330 43 43 ARG H H 7.81 . 1 331 43 43 ARG HA H 4.41 . 1 332 43 43 ARG HB2 H 1.85 . 2 333 43 43 ARG HB3 H 1.92 . 2 334 43 43 ARG HD2 H 3.19 . 2 335 43 43 ARG HD3 H 3.19 . 2 336 43 43 ARG HG2 H 1.60 . 2 337 43 43 ARG HG3 H 1.60 . 2 338 43 43 ARG C C 174.7 . 1 339 43 43 ARG CA C 54.7 . 1 340 43 43 ARG CB C 29.7 . 1 341 43 43 ARG CD C 43.1 . 1 342 43 43 ARG CG C 27.3 . 1 343 43 43 ARG N N 119.6 . 1 344 44 44 LYS H H 8.08 . 1 345 44 44 LYS HA H 5.32 . 1 346 44 44 LYS HB2 H 1.83 . 2 347 44 44 LYS HB3 H 1.95 . 2 348 44 44 LYS HD2 H 1.70 . 2 349 44 44 LYS HD3 H 1.70 . 2 350 44 44 LYS HE2 H 2.96 . 2 351 44 44 LYS HE3 H 2.96 . 2 352 44 44 LYS HG2 H 1.56 . 2 353 44 44 LYS HG3 H 1.45 . 2 354 44 44 LYS C C 176.7 . 1 355 44 44 LYS CA C 54.8 . 1 356 44 44 LYS CB C 34.5 . 1 357 44 44 LYS CD C 29.4 . 1 358 44 44 LYS CE C 42.2 . 1 359 44 44 LYS CG C 25.1 . 1 360 44 44 LYS N N 118.5 . 1 361 45 45 GLY H H 8.85 . 1 362 45 45 GLY HA2 H 3.70 . 2 363 45 45 GLY HA3 H 4.86 . 2 364 45 45 GLY C C 172.5 . 1 365 45 45 GLY CA C 45.2 . 1 366 45 45 GLY N N 107.8 . 1 367 46 46 VAL H H 8.24 . 1 368 46 46 VAL HA H 5.15 . 1 369 46 46 VAL HB H 1.88 . 1 370 46 46 VAL HG1 H 0.92 . 2 371 46 46 VAL HG2 H 0.95 . 2 372 46 46 VAL C C 175.2 . 1 373 46 46 VAL CA C 59.8 . 1 374 46 46 VAL CB C 36.0 . 1 375 46 46 VAL CG1 C 20.7 . 1 376 46 46 VAL CG2 C 21.3 . 1 377 46 46 VAL N N 118.0 . 1 378 47 47 VAL H H 8.74 . 1 379 47 47 VAL HA H 3.95 . 1 380 47 47 VAL HB H 2.38 . 1 381 47 47 VAL HG1 H 0.94 . 2 382 47 47 VAL HG2 H 0.78 . 2 383 47 47 VAL C C 176.4 . 1 384 47 47 VAL CA C 64.8 . 1 385 47 47 VAL CB C 31.8 . 1 386 47 47 VAL CG1 C 23.6 . 1 387 47 47 VAL CG2 C 22.8 . 1 388 47 47 VAL N N 126.9 . 1 389 48 48 MET H H 9.08 . 1 390 48 48 MET HA H 4.84 . 1 391 48 48 MET HB2 H 1.61 . 2 392 48 48 MET HB3 H 2.25 . 2 393 48 48 MET HE H 2.04 . 1 394 48 48 MET HG2 H 2.47 . 2 395 48 48 MET HG3 H 2.60 . 2 396 48 48 MET C C 175.6 . 1 397 48 48 MET CA C 54.8 . 1 398 48 48 MET CB C 33.8 . 1 399 48 48 MET CE C 44.1 . 1 400 48 48 MET CG C 31.7 . 1 401 48 48 MET N N 128.0 . 1 402 49 49 GLU H H 7.76 . 1 403 49 49 GLU HA H 4.42 . 1 404 49 49 GLU HB2 H 1.86 . 2 405 49 49 GLU HB3 H 2.01 . 2 406 49 49 GLU HG2 H 2.36 . 2 407 49 49 GLU HG3 H 2.27 . 2 408 49 49 GLU C C 174.1 . 1 409 49 49 GLU CA C 56.4 . 1 410 49 49 GLU CB C 33.0 . 1 411 49 49 GLU CG C 36.5 . 1 412 49 49 GLU N N 120.4 . 1 413 50 50 ALA H H 8.52 . 1 414 50 50 ALA HA H 4.08 . 1 415 50 50 ALA HB H 1.56 . 1 416 50 50 ALA C C 175.7 . 1 417 50 50 ALA CA C 53.9 . 1 418 50 50 ALA CB C 19.4 . 1 419 50 50 ALA N N 125.8 . 1 420 51 51 ILE H H 8.41 . 1 421 51 51 ILE HA H 4.34 . 1 422 51 51 ILE HB H 1.54 . 1 423 51 51 ILE HD1 H 0.67 . 1 424 51 51 ILE HG12 H 2.26 . 2 425 51 51 ILE HG13 H 0.68 . 2 426 51 51 ILE HG2 H 0.93 . 1 427 51 51 ILE C C 174.6 . 1 428 51 51 ILE CA C 60.2 . 1 429 51 51 ILE CB C 42.7 . 1 430 51 51 ILE CD1 C 16.5 . 1 431 51 51 ILE CG1 C 27.2 . 1 432 51 51 ILE CG2 C 19.4 . 1 433 51 51 ILE N N 120.4 . 1 434 52 52 SER H H 8.77 . 1 435 52 52 SER HA H 4.99 . 1 436 52 52 SER HB2 H 4.30 . 2 437 52 52 SER HB3 H 4.00 . 2 438 52 52 SER CA C 56.1 . 1 439 52 52 SER CB C 64.9 . 1 440 52 52 SER N N 122.1 . 1 441 53 53 PRO HA H 4.57 . 1 442 53 53 PRO HB2 H 1.89 . 2 443 53 53 PRO HB3 H 2.46 . 2 444 53 53 PRO HD2 H 3.74 . 2 445 53 53 PRO HD3 H 3.29 . 2 446 53 53 PRO HG2 H 2.08 . 2 447 53 53 PRO HG3 H 1.81 . 2 448 53 53 PRO C C 177.2 . 1 449 53 53 PRO CA C 64.9 . 1 450 53 53 PRO CB C 31.5 . 1 451 53 53 PRO CD C 50.3 . 1 452 53 53 PRO CG C 27.8 . 1 453 54 54 GLN H H 7.81 . 1 454 54 54 GLN HA H 4.34 . 1 455 54 54 GLN HB2 H 2.01 . 2 456 54 54 GLN HB3 H 2.13 . 2 457 54 54 GLN HE21 H 7.56 . 2 458 54 54 GLN HE22 H 6.87 . 2 459 54 54 GLN HG2 H 2.43 . 2 460 54 54 GLN HG3 H 2.35 . 2 461 54 54 GLN C C 175.5 . 1 462 54 54 GLN CA C 56.7 . 1 463 54 54 GLN CB C 29.3 . 1 464 54 54 GLN CG C 34.5 . 1 465 54 54 GLN N N 112.1 . 1 466 54 54 GLN NE2 N 112.1 . 1 467 55 55 ASN H H 7.80 . 1 468 55 55 ASN HA H 5.04 . 1 469 55 55 ASN HB2 H 2.60 . 2 470 55 55 ASN HB3 H 2.75 . 2 471 55 55 ASN HD21 H 7.46 . 2 472 55 55 ASN HD22 H 6.89 . 2 473 55 55 ASN C C 172.9 . 1 474 55 55 ASN CA C 53.3 . 1 475 55 55 ASN CB C 41.4 . 1 476 55 55 ASN N N 118.7 . 1 477 55 55 ASN ND2 N 114.9 . 1 478 56 56 SER H H 8.67 . 1 479 56 56 SER HA H 4.74 . 1 480 56 56 SER HB2 H 4.00 . 2 481 56 56 SER HB3 H 4.13 . 2 482 56 56 SER C C 173.8 . 1 483 56 56 SER CA C 59.1 . 1 484 56 56 SER CB C 64.0 . 1 485 56 56 SER N N 120.5 . 1 486 57 57 GLY H H 8.32 . 1 487 57 57 GLY HA2 H 3.80 . 2 488 57 57 GLY HA3 H 4.70 . 2 489 57 57 GLY C C 174.4 . 1 490 57 57 GLY CA C 44.4 . 1 491 57 57 GLY N N 109.5 . 1 492 58 58 LEU H H 8.24 . 1 493 58 58 LEU HA H 5.68 . 1 494 58 58 LEU HB2 H 1.31 . 2 495 58 58 LEU HB3 H 1.55 . 2 496 58 58 LEU HD1 H 0.78 . 2 497 58 58 LEU HD2 H 0.82 . 2 498 58 58 LEU HG H 1.51 . 1 499 58 58 LEU C C 176.7 . 1 500 58 58 LEU CA C 53.7 . 1 501 58 58 LEU CB C 48.2 . 1 502 58 58 LEU CD1 C 25.4 . 1 503 58 58 LEU CD2 C 23.8 . 1 504 58 58 LEU CG C 26.3 . 1 505 58 58 LEU N N 122.9 . 1 506 59 59 VAL H H 9.62 . 1 507 59 59 VAL HA H 5.03 . 1 508 59 59 VAL HB H 1.72 . 1 509 59 59 VAL HG1 H 0.77 . 2 510 59 59 VAL HG2 H 0.78 . 2 511 59 59 VAL C C 172.3 . 1 512 59 59 VAL CA C 58.9 . 1 513 59 59 VAL CB C 36.2 . 1 514 59 59 VAL CG1 C 22.0 . 1 515 59 59 VAL CG2 C 22.1 . 1 516 59 59 VAL N N 120.3 . 1 517 60 60 LYS H H 9.07 . 1 518 60 60 LYS HA H 5.50 . 1 519 60 60 LYS HB2 H 1.62 . 2 520 60 60 LYS HB3 H 1.85 . 2 521 60 60 LYS HD2 H 1.62 . 2 522 60 60 LYS HD3 H 1.62 . 2 523 60 60 LYS HE2 H 2.92 . 2 524 60 60 LYS HE3 H 2.86 . 2 525 60 60 LYS HG2 H 1.12 . 2 526 60 60 LYS HG3 H 1.31 . 2 527 60 60 LYS C C 176.5 . 1 528 60 60 LYS CA C 54.6 . 1 529 60 60 LYS CB C 34.1 . 1 530 60 60 LYS CD C 29.4 . 1 531 60 60 LYS CE C 41.6 . 1 532 60 60 LYS CG C 24.6 . 1 533 60 60 LYS N N 126.8 . 1 534 61 61 VAL H H 9.44 . 1 535 61 61 VAL HA H 4.46 . 1 536 61 61 VAL HB H 1.94 . 1 537 61 61 VAL HG1 H 0.85 . 2 538 61 61 VAL HG2 H 0.66 . 2 539 61 61 VAL C C 175.1 . 1 540 61 61 VAL CA C 61.0 . 1 541 61 61 VAL CB C 35.1 . 1 542 61 61 VAL CG1 C 20.8 . 1 543 61 61 VAL CG2 C 20.7 . 1 544 61 61 VAL N N 128.3 . 1 545 62 62 ASP H H 9.77 . 1 546 62 62 ASP HA H 4.40 . 1 547 62 62 ASP HB2 H 2.68 . 2 548 62 62 ASP HB3 H 3.06 . 2 549 62 62 ASP C C 176.0 . 1 550 62 62 ASP CA C 55.6 . 1 551 62 62 ASP CB C 39.7 . 1 552 62 62 ASP N N 128.9 . 1 553 63 63 GLY H H 8.72 . 1 554 63 63 GLY HA2 H 3.62 . 2 555 63 63 GLY HA3 H 4.24 . 2 556 63 63 GLY C C 173.7 . 1 557 63 63 GLY CA C 45.5 . 1 558 63 63 GLY N N 103.1 . 1 559 64 64 GLU H H 8.02 . 1 560 64 64 GLU HA H 4.67 . 1 561 64 64 GLU HB2 H 1.79 . 2 562 64 64 GLU HB3 H 2.05 . 2 563 64 64 GLU HG2 H 2.24 . 2 564 64 64 GLU HG3 H 2.15 . 2 565 64 64 GLU C C 174.5 . 1 566 64 64 GLU CA C 54.5 . 1 567 64 64 GLU CB C 32.9 . 1 568 64 64 GLU CG C 36.0 . 1 569 64 64 GLU N N 121.2 . 1 570 65 65 THR H H 8.51 . 1 571 65 65 THR HA H 5.07 . 1 572 65 65 THR HB H 3.88 . 1 573 65 65 THR HG2 H 1.07 . 1 574 65 65 THR C C 173.7 . 1 575 65 65 THR CA C 61.8 . 1 576 65 65 THR CB C 69.4 . 1 577 65 65 THR CG2 C 22.8 . 1 578 65 65 THR N N 116.9 . 1 579 66 66 TRP H H 9.19 . 1 580 66 66 TRP HA H 4.90 . 1 581 66 66 TRP HB2 H 2.69 . 2 582 66 66 TRP HB3 H 3.54 . 2 583 66 66 TRP HD1 H 6.95 . 1 584 66 66 TRP HE1 H 10.17 . 1 585 66 66 TRP HE3 H 7.75 . 1 586 66 66 TRP HH2 H 7.06 . 1 587 66 66 TRP HZ2 H 7.39 . 1 588 66 66 TRP HZ3 H 6.95 . 1 589 66 66 TRP C C 176.4 . 1 590 66 66 TRP CA C 55.5 . 1 591 66 66 TRP CB C 33.5 . 1 592 66 66 TRP CD1 C 126.4 . 1 593 66 66 TRP CE3 C 121.1 . 1 594 66 66 TRP CH2 C 124.0 . 1 595 66 66 TRP CZ2 C 114.3 . 1 596 66 66 TRP CZ3 C 121.6 . 1 597 66 66 TRP N N 125.7 . 1 598 66 66 TRP NE1 N 129.4 . 1 599 67 67 ARG H H 9.22 . 1 600 67 67 ARG HA H 4.93 . 1 601 67 67 ARG HB2 H 1.84 . 2 602 67 67 ARG HB3 H 2.02 . 2 603 67 67 ARG HD2 H 3.22 . 2 604 67 67 ARG HD3 H 3.31 . 2 605 67 67 ARG HG2 H 1.96 . 2 606 67 67 ARG HG3 H 1.75 . 2 607 67 67 ARG C C 176.5 . 1 608 67 67 ARG CA C 56.7 . 1 609 67 67 ARG CB C 30.9 . 1 610 67 67 ARG CD C 43.3 . 1 611 67 67 ARG CG C 27.3 . 1 612 67 67 ARG N N 123.1 . 1 613 68 68 ALA H H 8.06 . 1 614 68 68 ALA HA H 5.79 . 1 615 68 68 ALA HB H 1.24 . 1 616 68 68 ALA C C 174.8 . 1 617 68 68 ALA CA C 50.6 . 1 618 68 68 ALA CB C 25.4 . 1 619 68 68 ALA N N 122.4 . 1 620 69 69 THR H H 9.15 . 1 621 69 69 THR HA H 4.82 . 1 622 69 69 THR HB H 4.00 . 1 623 69 69 THR HG2 H 1.09 . 1 624 69 69 THR C C 171.5 . 1 625 69 69 THR CA C 58.9 . 1 626 69 69 THR CB C 71.0 . 1 627 69 69 THR CG2 C 20.2 . 1 628 69 69 THR N N 113.3 . 1 629 70 70 SER H H 7.71 . 1 630 70 70 SER HA H 4.58 . 1 631 70 70 SER HB2 H 3.56 . 2 632 70 70 SER HB3 H 3.84 . 2 633 70 70 SER C C 173.8 . 1 634 70 70 SER CA C 57.5 . 1 635 70 70 SER CB C 64.8 . 1 636 70 70 SER N N 113.3 . 1 637 71 71 GLY H H 8.48 . 1 638 71 71 GLY HA2 H 3.82 . 2 639 71 71 GLY HA3 H 4.34 . 2 640 71 71 GLY C C 173.9 . 1 641 71 71 GLY CA C 45.2 . 1 642 71 71 GLY N N 109.2 . 1 643 72 72 THR H H 7.84 . 1 644 72 72 THR HA H 4.58 . 1 645 72 72 THR HB H 4.12 . 1 646 72 72 THR HG2 H 1.18 . 1 647 72 72 THR C C 172.0 . 1 648 72 72 THR CA C 59.5 . 1 649 72 72 THR CB C 71.4 . 1 650 72 72 THR CG2 C 20.6 . 1 651 72 72 THR N N 113.7 . 1 652 73 73 VAL H H 7.95 . 1 653 73 73 VAL HA H 4.40 . 1 654 73 73 VAL HB H 1.99 . 1 655 73 73 VAL HG1 H 1.08 . 2 656 73 73 VAL HG2 H 0.95 . 2 657 73 73 VAL C C 176.2 . 1 658 73 73 VAL CA C 63.0 . 1 659 73 73 VAL CB C 31.9 . 1 660 73 73 VAL CG1 C 22.0 . 1 661 73 73 VAL CG2 C 21.1 . 1 662 73 73 VAL N N 120.2 . 1 663 74 74 LEU H H 8.79 . 1 664 74 74 LEU HA H 4.72 . 1 665 74 74 LEU HB2 H 1.15 . 2 666 74 74 LEU HB3 H 1.62 . 2 667 74 74 LEU HD1 H 0.65 . 2 668 74 74 LEU HD2 H 0.77 . 2 669 74 74 LEU HG H 1.50 . 1 670 74 74 LEU C C 174.8 . 1 671 74 74 LEU CA C 53.3 . 1 672 74 74 LEU CB C 46.4 . 1 673 74 74 LEU CD1 C 27.6 . 1 674 74 74 LEU CD2 C 24.7 . 1 675 74 74 LEU CG C 25.7 . 1 676 74 74 LEU N N 129.6 . 1 677 75 75 ASP H H 9.15 . 1 678 75 75 ASP HA H 4.83 . 1 679 75 75 ASP HB2 H 2.52 . 2 680 75 75 ASP HB3 H 2.75 . 2 681 75 75 ASP C C 175.9 . 1 682 75 75 ASP CA C 52.4 . 1 683 75 75 ASP CB C 42.9 . 1 684 75 75 ASP N N 123.4 . 1 685 76 76 VAL H H 8.55 . 1 686 76 76 VAL HA H 3.16 . 1 687 76 76 VAL HB H 1.88 . 1 688 76 76 VAL HG1 H 0.95 . 2 689 76 76 VAL HG2 H 1.02 . 2 690 76 76 VAL C C 177.6 . 1 691 76 76 VAL CA C 65.1 . 1 692 76 76 VAL CB C 31.6 . 1 693 76 76 VAL CG1 C 21.3 . 1 694 76 76 VAL CG2 C 23.0 . 1 695 76 76 VAL N N 117.5 . 1 696 77 77 GLY H H 9.08 . 1 697 77 77 GLY HA2 H 3.54 . 2 698 77 77 GLY HA3 H 4.42 . 2 699 77 77 GLY C C 174.5 . 1 700 77 77 GLY CA C 44.6 . 1 701 77 77 GLY N N 115.1 . 1 702 78 78 GLU H H 7.83 . 1 703 78 78 GLU HA H 4.30 . 1 704 78 78 GLU HB2 H 1.96 . 2 705 78 78 GLU HB3 H 2.12 . 2 706 78 78 GLU HG2 H 2.22 . 2 707 78 78 GLU HG3 H 2.44 . 2 708 78 78 GLU C C 175.8 . 1 709 78 78 GLU CA C 57.7 . 1 710 78 78 GLU CB C 30.4 . 1 711 78 78 GLU CG C 37.8 . 1 712 78 78 GLU N N 120.4 . 1 713 79 79 GLU H H 8.79 . 1 714 79 79 GLU HA H 5.09 . 1 715 79 79 GLU HB2 H 2.10 . 2 716 79 79 GLU HB3 H 2.12 . 2 717 79 79 GLU HG2 H 2.20 . 2 718 79 79 GLU HG3 H 2.53 . 2 719 79 79 GLU C C 176.8 . 1 720 79 79 GLU CA C 56.2 . 1 721 79 79 GLU CB C 31.3 . 1 722 79 79 GLU CG C 37.6 . 1 723 79 79 GLU N N 122.9 . 1 724 80 80 VAL H H 8.54 . 1 725 80 80 VAL HA H 5.13 . 1 726 80 80 VAL HB H 2.05 . 1 727 80 80 VAL HG1 H 0.38 . 2 728 80 80 VAL HG2 H 0.62 . 2 729 80 80 VAL C C 174.1 . 1 730 80 80 VAL CA C 58.1 . 1 731 80 80 VAL CB C 36.7 . 1 732 80 80 VAL CG1 C 17.3 . 1 733 80 80 VAL CG2 C 23.7 . 1 734 80 80 VAL N N 113.7 . 1 735 81 81 SER H H 8.90 . 1 736 81 81 SER HA H 5.22 . 1 737 81 81 SER HB2 H 3.56 . 2 738 81 81 SER HB3 H 3.56 . 2 739 81 81 SER C C 174.7 . 1 740 81 81 SER CA C 56.1 . 1 741 81 81 SER CB C 65.6 . 1 742 81 81 SER N N 112.7 . 1 743 82 82 VAL H H 8.32 . 1 744 82 82 VAL HA H 3.97 . 1 745 82 82 VAL HB H 2.51 . 1 746 82 82 VAL HG1 H 0.73 . 2 747 82 82 VAL HG2 H 0.65 . 2 748 82 82 VAL C C 176.0 . 1 749 82 82 VAL CA C 63.2 . 1 750 82 82 VAL CB C 31.5 . 1 751 82 82 VAL CG1 C 21.4 . 1 752 82 82 VAL CG2 C 22.9 . 1 753 82 82 VAL N N 122.9 . 1 754 83 83 LYS H H 9.34 . 1 755 83 83 LYS HA H 4.41 . 1 756 83 83 LYS HB2 H 1.64 . 2 757 83 83 LYS HB3 H 1.59 . 2 758 83 83 LYS HD2 H 1.61 . 2 759 83 83 LYS HD3 H 1.52 . 2 760 83 83 LYS HE2 H 2.90 . 2 761 83 83 LYS HE3 H 2.90 . 2 762 83 83 LYS HG2 H 1.31 . 2 763 83 83 LYS HG3 H 1.37 . 2 764 83 83 LYS C C 175.8 . 1 765 83 83 LYS CA C 56.1 . 1 766 83 83 LYS CB C 34.1 . 1 767 83 83 LYS CD C 28.2 . 1 768 83 83 LYS CE C 41.8 . 1 769 83 83 LYS CG C 23.9 . 1 770 83 83 LYS N N 130.4 . 1 771 84 84 ALA H H 8.01 . 1 772 84 84 ALA HA H 4.38 . 1 773 84 84 ALA HB H 1.31 . 1 774 84 84 ALA C C 173.6 . 1 775 84 84 ALA CA C 51.3 . 1 776 84 84 ALA CB C 21.3 . 1 777 84 84 ALA N N 118.3 . 1 778 85 85 ILE H H 8.45 . 1 779 85 85 ILE HA H 4.46 . 1 780 85 85 ILE HB H 1.59 . 1 781 85 85 ILE HD1 H 0.56 . 1 782 85 85 ILE HG12 H 0.83 . 2 783 85 85 ILE HG13 H 1.17 . 2 784 85 85 ILE HG2 H 0.70 . 1 785 85 85 ILE C C 175.2 . 1 786 85 85 ILE CA C 60.4 . 1 787 85 85 ILE CB C 40.0 . 1 788 85 85 ILE CD1 C 13.5 . 1 789 85 85 ILE CG1 C 27.6 . 1 790 85 85 ILE CG2 C 17.9 . 1 791 85 85 ILE N N 119.0 . 1 792 86 86 GLU H H 8.95 . 1 793 86 86 GLU HA H 4.56 . 1 794 86 86 GLU HB2 H 1.64 . 2 795 86 86 GLU HB3 H 1.82 . 2 796 86 86 GLU HG2 H 2.06 . 2 797 86 86 GLU HG3 H 2.06 . 2 798 86 86 GLU C C 175.8 . 1 799 86 86 GLU CA C 54.5 . 1 800 86 86 GLU CB C 31.2 . 1 801 86 86 GLU CG C 36.1 . 1 802 86 86 GLU N N 129.5 . 1 803 87 87 GLY H H 8.94 . 1 804 87 87 GLY HA2 H 3.60 . 2 805 87 87 GLY HA3 H 4.18 . 2 806 87 87 GLY C C 174.4 . 1 807 87 87 GLY CA C 47.2 . 1 808 87 87 GLY N N 117.2 . 1 809 88 88 VAL H H 8.43 . 1 810 88 88 VAL HA H 4.53 . 1 811 88 88 VAL HB H 2.61 . 1 812 88 88 VAL HG1 H 0.94 . 2 813 88 88 VAL HG2 H 0.99 . 2 814 88 88 VAL C C 174.3 . 1 815 88 88 VAL CA C 60.8 . 1 816 88 88 VAL CB C 31.0 . 1 817 88 88 VAL CG1 C 18.7 . 1 818 88 88 VAL CG2 C 21.3 . 1 819 88 88 VAL N N 120.3 . 1 820 89 89 LYS H H 8.03 . 1 821 89 89 LYS HA H 4.84 . 1 822 89 89 LYS HB2 H 1.56 . 2 823 89 89 LYS HB3 H 1.92 . 2 824 89 89 LYS HD2 H 1.67 . 2 825 89 89 LYS HD3 H 1.61 . 2 826 89 89 LYS HE2 H 2.97 . 2 827 89 89 LYS HE3 H 2.97 . 2 828 89 89 LYS HG2 H 1.27 . 2 829 89 89 LYS HG3 H 1.51 . 2 830 89 89 LYS C C 175.1 . 1 831 89 89 LYS CA C 54.6 . 1 832 89 89 LYS CB C 34.9 . 1 833 89 89 LYS CD C 29.7 . 1 834 89 89 LYS CE C 41.8 . 1 835 89 89 LYS CG C 25.2 . 1 836 89 89 LYS N N 119.2 . 1 837 90 90 LEU H H 8.76 . 1 838 90 90 LEU HA H 4.58 . 1 839 90 90 LEU HB2 H 1.18 . 2 840 90 90 LEU HB3 H 1.63 . 2 841 90 90 LEU HD1 H 0.35 . 2 842 90 90 LEU HD2 H 0.17 . 2 843 90 90 LEU HG H 1.66 . 1 844 90 90 LEU C C 175.8 . 1 845 90 90 LEU CA C 53.6 . 1 846 90 90 LEU CB C 42.8 . 1 847 90 90 LEU CD1 C 25.4 . 1 848 90 90 LEU CD2 C 22.7 . 1 849 90 90 LEU CG C 26.8 . 1 850 90 90 LEU N N 119.3 . 1 851 91 91 VAL H H 8.68 . 1 852 91 91 VAL HA H 4.45 . 1 853 91 91 VAL HB H 1.74 . 1 854 91 91 VAL HG1 H 0.68 . 2 855 91 91 VAL HG2 H 0.84 . 2 856 91 91 VAL C C 176.9 . 1 857 91 91 VAL CA C 61.6 . 1 858 91 91 VAL CB C 31.7 . 1 859 91 91 VAL CG1 C 19.8 . 1 860 91 91 VAL CG2 C 20.8 . 1 861 91 91 VAL N N 123.4 . 1 862 92 92 VAL H H 8.73 . 1 863 92 92 VAL HA H 5.57 . 1 864 92 92 VAL HB H 1.94 . 1 865 92 92 VAL HG1 H 0.65 . 2 866 92 92 VAL HG2 H 0.74 . 2 867 92 92 VAL C C 174.5 . 1 868 92 92 VAL CA C 58.0 . 1 869 92 92 VAL CB C 35.1 . 1 870 92 92 VAL CG1 C 18.4 . 1 871 92 92 VAL CG2 C 21.9 . 1 872 92 92 VAL N N 117.7 . 1 873 93 93 GLU H H 8.58 . 1 874 93 93 GLU HA H 4.70 . 1 875 93 93 GLU HB2 H 2.00 . 2 876 93 93 GLU HB3 H 1.85 . 2 877 93 93 GLU HG2 H 2.20 . 2 878 93 93 GLU HG3 H 2.20 . 2 879 93 93 GLU C C 174.4 . 1 880 93 93 GLU CA C 53.8 . 1 881 93 93 GLU CB C 34.2 . 1 882 93 93 GLU CG C 35.6 . 1 883 93 93 GLU N N 119.3 . 1 884 94 94 LYS H H 8.92 . 1 885 94 94 LYS HA H 4.17 . 1 886 94 94 LYS HB2 H 1.72 . 2 887 94 94 LYS HB3 H 1.83 . 2 888 94 94 LYS HD2 H 1.71 . 2 889 94 94 LYS HD3 H 1.18 . 2 890 94 94 LYS HE2 H 3.04 . 2 891 94 94 LYS HE3 H 3.04 . 2 892 94 94 LYS HG2 H 1.48 . 2 893 94 94 LYS HG3 H 1.48 . 2 894 94 94 LYS C C 176.2 . 1 895 94 94 LYS CA C 57.6 . 1 896 94 94 LYS CB C 33.2 . 1 897 94 94 LYS CD C 29.1 . 1 898 94 94 LYS CE C 42.1 . 1 899 94 94 LYS CG C 25.6 . 1 900 94 94 LYS N N 122.4 . 1 901 95 95 LEU H H 8.26 . 1 902 95 95 LEU HA H 4.28 . 1 903 95 95 LEU HB2 H 1.31 . 2 904 95 95 LEU HB3 H 1.61 . 2 905 95 95 LEU HD1 H 0.91 . 2 906 95 95 LEU HD2 H 0.88 . 2 907 95 95 LEU HG H 1.53 . 1 908 95 95 LEU C C 176.6 . 1 909 95 95 LEU CA C 55.3 . 1 910 95 95 LEU CB C 42.5 . 1 911 95 95 LEU CD1 C 24.7 . 1 912 95 95 LEU CD2 C 24.9 . 1 913 95 95 LEU CG C 27.0 . 1 914 95 95 LEU N N 126.6 . 1 915 96 96 GLU H H 8.58 . 1 916 96 96 GLU HA H 4.36 . 1 917 96 96 GLU HB2 H 2.03 . 2 918 96 96 GLU HB3 H 1.91 . 2 919 96 96 GLU HG2 H 2.26 . 2 920 96 96 GLU HG3 H 2.23 . 2 921 96 96 GLU C C 176.0 . 1 922 96 96 GLU CA C 56.0 . 1 923 96 96 GLU CB C 30.7 . 1 924 96 96 GLU CG C 36.1 . 1 925 96 96 GLU N N 124.5 . 1 926 97 97 GLU H H 8.49 . 1 927 97 97 GLU HA H 4.27 . 1 928 97 97 GLU HB2 H 2.02 . 2 929 97 97 GLU HB3 H 1.94 . 2 930 97 97 GLU HG2 H 2.24 . 2 931 97 97 GLU HG3 H 2.24 . 2 932 97 97 GLU C C 176.3 . 1 933 97 97 GLU CA C 56.6 . 1 934 97 97 GLU CB C 30.5 . 1 935 97 97 GLU CG C 36.0 . 1 936 97 97 GLU N N 122.9 . 1 937 98 98 GLN H H 8.57 . 1 938 98 98 GLN HA H 4.35 . 1 939 98 98 GLN HB2 H 2.12 . 2 940 98 98 GLN HB3 H 2.12 . 2 941 98 98 GLN HE21 H 7.47 . 2 942 98 98 GLN HE22 H 6.85 . 2 943 98 98 GLN HG2 H 2.38 . 2 944 98 98 GLN HG3 H 2.38 . 2 945 98 98 GLN C C 175.9 . 1 946 98 98 GLN CA C 55.5 . 1 947 98 98 GLN CB C 29.1 . 1 948 98 98 GLN CG C 33.7 . 1 949 98 98 GLN N N 122.3 . 1 950 98 98 GLN NE2 N 112.2 . 1 951 99 99 LYS H H 8.50 . 1 952 99 99 LYS HA H 4.38 . 1 953 99 99 LYS HB2 H 1.80 . 2 954 99 99 LYS HB3 H 1.85 . 2 955 99 99 LYS HD2 H 1.61 . 2 956 99 99 LYS HD3 H 1.61 . 2 957 99 99 LYS HE2 H 2.93 . 2 958 99 99 LYS HE3 H 2.93 . 2 959 99 99 LYS HG2 H 1.47 . 2 960 99 99 LYS HG3 H 1.47 . 2 961 99 99 LYS C C 177.1 . 1 962 99 99 LYS CA C 56.3 . 1 963 99 99 LYS CB C 33.2 . 1 964 99 99 LYS CD C 28.8 . 1 965 99 99 LYS CE C 41.8 . 1 966 99 99 LYS CG C 24.9 . 1 967 99 99 LYS N N 123.6 . 1 968 100 100 GLY H H 8.50 . 1 969 100 100 GLY HA2 H 4.01 . 2 970 100 100 GLY HA3 H 4.01 . 2 971 100 100 GLY C C 173.4 . 1 972 100 100 GLY CA C 45.3 . 1 973 100 100 GLY N N 110.8 . 1 974 101 101 SER H H 7.92 . 1 975 101 101 SER N N 121.1 . 1 stop_ save_