data_16897 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of MTH1821 ; _BMRB_accession_number 16897 _BMRB_flat_file_name bmr16897.str _Entry_type original _Submission_date 2010-04-23 _Accession_date 2010-04-23 _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 Lee Weontae . . 2 Ko Sunggeon . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 549 "13C chemical shifts" 375 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-04-08 original author . stop_ _Original_release_date 2011-04-08 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of MTH1821, a putative structure homologue to RNA polymerase subunit from Methanobacterium thermoautotrophicum.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21387412 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ko Sunggeon . . 2 Kim Heeyoun . . 3 Yun Jihye . . 4 Yee Adelinda . . 5 Arrowsmith Cheryl H. . 6 Cheong Chaejoon . . 7 Lee Weontae . . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 79 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1347 _Page_last 1351 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MTH1821 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MTH1821 $MTH1821 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_MTH1821 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MTH1821 _Molecular_mass 11484.018 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; MVFYLKVKVEDFGFREDMGL NYVRYRVSGLDEELTEKLIE RLDEDTERDDGDLIITVFYE REYFPFGSEESKVKMADFIA REEIEMMVFLSSVLED ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 PHE 4 TYR 5 LEU 6 LYS 7 VAL 8 LYS 9 VAL 10 GLU 11 ASP 12 PHE 13 GLY 14 PHE 15 ARG 16 GLU 17 ASP 18 MET 19 GLY 20 LEU 21 ASN 22 TYR 23 VAL 24 ARG 25 TYR 26 ARG 27 VAL 28 SER 29 GLY 30 LEU 31 ASP 32 GLU 33 GLU 34 LEU 35 THR 36 GLU 37 LYS 38 LEU 39 ILE 40 GLU 41 ARG 42 LEU 43 ASP 44 GLU 45 ASP 46 THR 47 GLU 48 ARG 49 ASP 50 ASP 51 GLY 52 ASP 53 LEU 54 ILE 55 ILE 56 THR 57 VAL 58 PHE 59 TYR 60 GLU 61 ARG 62 GLU 63 TYR 64 PHE 65 PRO 66 PHE 67 GLY 68 SER 69 GLU 70 GLU 71 SER 72 LYS 73 VAL 74 LYS 75 MET 76 ALA 77 ASP 78 PHE 79 ILE 80 ALA 81 ARG 82 GLU 83 GLU 84 ILE 85 GLU 86 MET 87 MET 88 VAL 89 PHE 90 LEU 91 SER 92 SER 93 VAL 94 LEU 95 GLU 96 ASP 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 2KX2 "The Solution Structure Of Mth1821" 100.00 96 100.00 100.00 6.00e-58 GB AAB86287 "unknown [Methanothermobacter thermautotrophicus str. Delta H]" 100.00 96 100.00 100.00 6.00e-58 REF WP_048061147 "hypothetical protein [Methanothermobacter thermautotrophicus]" 95.83 92 98.91 100.00 1.73e-54 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MTH1821 '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 $MTH1821 'recombinant technology' . Escherichia coli . pET27a 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 $MTH1821 1.2 mM '[U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' HEPES 20 mM 'natural abundance' NaCl 100 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 $MTH1821 1.2 mM '[U-100% 13C]' D2O 100 % 'natural abundance' HEPES 20 mM 'natural abundance' NaCl 100 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 $MTH1821 1.2 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' HEPES 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.2.5 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' refinement 'structure solution' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ 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_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' 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 Bruker _Model DRX _Field_strength 500 _Details 'equipped with cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 900 _Details 'equipped with cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _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 '20mM HEPES, 100mM NaCl, pH 6.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.5 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 $CYANA stop_ loop_ _Experiment_label '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_3 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MTH1821 _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 MET H H 8.001 0.020 1 2 1 1 MET HA H 4.294 0.020 1 3 1 1 MET HB2 H 1.811 0.020 2 4 1 1 MET C C 175.527 0.400 1 5 1 1 MET CA C 55.520 0.400 1 6 1 1 MET CB C 33.065 0.400 1 7 1 1 MET N N 122.948 0.400 1 8 2 2 VAL H H 7.892 0.020 1 9 2 2 VAL HA H 3.873 0.020 1 10 2 2 VAL HB H 1.787 0.020 1 11 2 2 VAL HG1 H 0.711 0.020 2 12 2 2 VAL HG2 H 0.578 0.020 2 13 2 2 VAL C C 175.062 0.400 1 14 2 2 VAL CA C 62.273 0.400 1 15 2 2 VAL CB C 32.602 0.400 1 16 2 2 VAL CG1 C 20.680 0.400 1 17 2 2 VAL CG2 C 20.956 0.400 1 18 2 2 VAL N N 120.452 0.400 1 19 3 3 PHE H H 7.756 0.020 1 20 3 3 PHE HA H 4.508 0.020 1 21 3 3 PHE HB2 H 2.879 0.020 2 22 3 3 PHE HB3 H 2.764 0.020 2 23 3 3 PHE HD1 H 7.053 0.020 1 24 3 3 PHE HD2 H 7.053 0.020 1 25 3 3 PHE C C 174.529 0.400 1 26 3 3 PHE CA C 56.990 0.400 1 27 3 3 PHE CB C 40.374 0.400 1 28 3 3 PHE N N 121.603 0.400 1 29 4 4 TYR H H 8.345 0.020 1 30 4 4 TYR HA H 4.506 0.020 1 31 4 4 TYR HB2 H 2.922 0.020 2 32 4 4 TYR HB3 H 2.840 0.020 2 33 4 4 TYR HD1 H 7.012 0.020 1 34 4 4 TYR C C 174.050 0.400 1 35 4 4 TYR CA C 57.230 0.400 1 36 4 4 TYR CB C 38.496 0.400 1 37 4 4 TYR N N 120.909 0.400 1 38 5 5 LEU H H 7.439 0.020 1 39 5 5 LEU HA H 4.499 0.020 1 40 5 5 LEU HB2 H 1.426 0.020 2 41 5 5 LEU HB3 H 1.373 0.020 2 42 5 5 LEU HD1 H 0.646 0.020 2 43 5 5 LEU HG H 1.439 0.020 1 44 5 5 LEU C C 175.980 0.400 1 45 5 5 LEU CA C 54.703 0.400 1 46 5 5 LEU CB C 43.550 0.400 1 47 5 5 LEU CD1 C 25.800 0.400 1 48 5 5 LEU CG C 26.900 0.400 1 49 5 5 LEU N N 121.949 0.400 1 50 6 6 LYS H H 8.266 0.020 1 51 6 6 LYS HA H 4.537 0.020 1 52 6 6 LYS HB2 H 1.686 0.020 2 53 6 6 LYS HB3 H 1.577 0.020 2 54 6 6 LYS HD2 H 1.575 0.020 2 55 6 6 LYS HD3 H 1.575 0.020 2 56 6 6 LYS HE2 H 2.869 0.020 2 57 6 6 LYS HE3 H 2.869 0.020 2 58 6 6 LYS HG2 H 1.308 0.020 2 59 6 6 LYS HG3 H 1.252 0.020 2 60 6 6 LYS C C 174.487 0.400 1 61 6 6 LYS CA C 55.200 0.400 1 62 6 6 LYS CB C 34.628 0.400 1 63 6 6 LYS CD C 29.119 0.400 1 64 6 6 LYS CG C 24.680 0.400 1 65 6 6 LYS N N 122.562 0.400 1 66 7 7 VAL H H 8.222 0.020 1 67 7 7 VAL HA H 4.837 0.020 1 68 7 7 VAL HB H 1.927 0.020 1 69 7 7 VAL HG1 H 0.868 0.020 2 70 7 7 VAL HG2 H 0.744 0.020 2 71 7 7 VAL C C 173.894 0.400 1 72 7 7 VAL CA C 60.890 0.400 1 73 7 7 VAL CB C 34.354 0.400 1 74 7 7 VAL CG1 C 22.856 0.400 1 75 7 7 VAL CG2 C 22.424 0.400 1 76 7 7 VAL N N 123.398 0.400 1 77 8 8 LYS H H 8.720 0.020 1 78 8 8 LYS HA H 5.013 0.020 1 79 8 8 LYS HB2 H 1.736 0.020 2 80 8 8 LYS HB3 H 1.631 0.020 2 81 8 8 LYS HD2 H 1.719 0.020 2 82 8 8 LYS HD3 H 1.658 0.020 2 83 8 8 LYS HE2 H 2.985 0.020 2 84 8 8 LYS HE3 H 2.942 0.020 2 85 8 8 LYS HG2 H 1.391 0.020 2 86 8 8 LYS HG3 H 1.331 0.020 2 87 8 8 LYS C C 176.759 0.400 1 88 8 8 LYS CA C 52.929 0.400 1 89 8 8 LYS CB C 36.639 0.400 1 90 8 8 LYS CD C 28.730 0.400 1 91 8 8 LYS CG C 23.852 0.400 1 92 8 8 LYS N N 125.912 0.400 1 93 9 9 VAL H H 10.238 0.020 1 94 9 9 VAL HA H 3.841 0.020 1 95 9 9 VAL HB H 2.021 0.020 1 96 9 9 VAL HG1 H 0.978 0.020 2 97 9 9 VAL HG2 H 0.786 0.020 2 98 9 9 VAL C C 175.073 0.400 1 99 9 9 VAL CA C 64.549 0.400 1 100 9 9 VAL CB C 31.564 0.400 1 101 9 9 VAL CG1 C 23.814 0.400 1 102 9 9 VAL CG2 C 21.089 0.400 1 103 9 9 VAL N N 127.128 0.400 1 104 10 10 GLU H H 9.280 0.020 1 105 10 10 GLU HA H 4.393 0.020 1 106 10 10 GLU HB2 H 1.801 0.020 2 107 10 10 GLU HB3 H 1.728 0.020 2 108 10 10 GLU HG2 H 2.055 0.020 2 109 10 10 GLU HG3 H 2.055 0.020 2 110 10 10 GLU C C 175.455 0.400 1 111 10 10 GLU CA C 57.235 0.400 1 112 10 10 GLU CB C 31.497 0.400 1 113 10 10 GLU CG C 35.122 0.400 1 114 10 10 GLU N N 131.502 0.400 1 115 11 11 ASP H H 7.734 0.020 1 116 11 11 ASP HA H 4.411 0.020 1 117 11 11 ASP HB2 H 2.771 0.020 2 118 11 11 ASP HB3 H 2.702 0.020 2 119 11 11 ASP C C 172.678 0.400 1 120 11 11 ASP CA C 53.202 0.400 1 121 11 11 ASP CB C 42.957 0.400 1 122 11 11 ASP N N 113.782 0.400 1 123 12 12 PHE H H 7.437 0.020 1 124 12 12 PHE HA H 4.581 0.020 1 125 12 12 PHE HB2 H 3.258 0.020 2 126 12 12 PHE HB3 H 3.229 0.020 2 127 12 12 PHE HD1 H 6.676 0.020 1 128 12 12 PHE HD2 H 6.676 0.020 1 129 12 12 PHE C C 173.452 0.400 1 130 12 12 PHE CA C 55.666 0.400 1 131 12 12 PHE CB C 41.522 0.400 1 132 12 12 PHE N N 113.101 0.400 1 133 13 13 GLY H H 7.382 0.020 1 134 13 13 GLY HA2 H 3.989 0.020 2 135 13 13 GLY HA3 H 3.953 0.020 2 136 13 13 GLY C C 171.130 0.400 1 137 13 13 GLY CA C 46.240 0.400 1 138 13 13 GLY N N 104.650 0.400 1 139 14 14 PHE H H 9.064 0.020 1 140 14 14 PHE HA H 4.947 0.020 1 141 14 14 PHE HB2 H 2.939 0.020 2 142 14 14 PHE HB3 H 2.889 0.020 2 143 14 14 PHE HD1 H 7.002 0.020 1 144 14 14 PHE HD2 H 7.002 0.020 1 145 14 14 PHE C C 174.196 0.400 1 146 14 14 PHE CA C 57.338 0.400 1 147 14 14 PHE CB C 42.378 0.400 1 148 14 14 PHE N N 125.131 0.400 1 149 15 15 ARG H H 8.211 0.020 1 150 15 15 ARG HA H 4.592 0.020 1 151 15 15 ARG HB2 H 1.881 0.020 2 152 15 15 ARG HB3 H 1.683 0.020 2 153 15 15 ARG HD2 H 3.030 0.020 2 154 15 15 ARG HD3 H 3.007 0.020 2 155 15 15 ARG HG2 H 1.532 0.020 2 156 15 15 ARG HG3 H 1.511 0.020 2 157 15 15 ARG CA C 53.142 0.400 1 158 15 15 ARG CB C 30.030 0.400 1 159 15 15 ARG CG C 27.000 0.400 1 160 15 15 ARG N N 127.830 0.400 1 161 16 16 GLU HA H 3.705 0.020 1 162 16 16 GLU HB2 H 2.047 0.020 2 163 16 16 GLU HB3 H 2.047 0.020 2 164 16 16 GLU HG2 H 2.367 0.020 2 165 16 16 GLU HG3 H 2.367 0.020 2 166 16 16 GLU C C 177.359 0.400 1 167 16 16 GLU CA C 59.217 0.400 1 168 16 16 GLU CB C 29.479 0.400 1 169 16 16 GLU CG C 36.100 0.400 1 170 17 17 ASP H H 8.879 0.020 1 171 17 17 ASP HA H 4.168 0.020 1 172 17 17 ASP HB2 H 2.663 0.020 2 173 17 17 ASP HB3 H 2.538 0.020 2 174 17 17 ASP C C 176.814 0.400 1 175 17 17 ASP CA C 55.552 0.400 1 176 17 17 ASP CB C 38.422 0.400 1 177 17 17 ASP N N 116.117 0.400 1 178 18 18 MET H H 6.982 0.020 1 179 18 18 MET HA H 4.311 0.020 1 180 18 18 MET HB2 H 1.722 0.020 2 181 18 18 MET HB3 H 1.343 0.020 2 182 18 18 MET HE H 1.344 0.020 1 183 18 18 MET HG2 H 2.112 0.020 2 184 18 18 MET HG3 H 2.086 0.020 2 185 18 18 MET C C 176.277 0.400 1 186 18 18 MET CA C 54.857 0.400 1 187 18 18 MET CB C 34.968 0.400 1 188 18 18 MET CE C 16.091 0.400 1 189 18 18 MET CG C 31.480 0.400 1 190 18 18 MET N N 115.966 0.400 1 191 19 19 GLY H H 7.933 0.020 1 192 19 19 GLY HA2 H 3.952 0.020 2 193 19 19 GLY HA3 H 3.669 0.020 2 194 19 19 GLY C C 173.556 0.400 1 195 19 19 GLY CA C 46.452 0.400 1 196 19 19 GLY N N 108.147 0.400 1 197 20 20 LEU H H 6.400 0.020 1 198 20 20 LEU HA H 4.817 0.020 1 199 20 20 LEU HB2 H 1.877 0.020 2 200 20 20 LEU HB3 H 1.203 0.020 2 201 20 20 LEU HD1 H 0.615 0.020 2 202 20 20 LEU HD2 H 0.880 0.020 2 203 20 20 LEU HG H 1.310 0.020 1 204 20 20 LEU C C 176.002 0.400 1 205 20 20 LEU CA C 53.193 0.400 1 206 20 20 LEU CB C 47.625 0.400 1 207 20 20 LEU CD1 C 25.830 0.400 1 208 20 20 LEU CD2 C 23.072 0.400 1 209 20 20 LEU CG C 26.960 0.400 1 210 20 20 LEU N N 115.708 0.400 1 211 21 21 ASN H H 8.434 0.020 1 212 21 21 ASN HA H 5.399 0.020 1 213 21 21 ASN HB2 H 1.946 0.020 2 214 21 21 ASN HB3 H 1.632 0.020 2 215 21 21 ASN C C 174.024 0.400 1 216 21 21 ASN CA C 54.009 0.400 1 217 21 21 ASN CB C 41.826 0.400 1 218 21 21 ASN N N 118.203 0.400 1 219 22 22 TYR H H 8.587 0.020 1 220 22 22 TYR HA H 6.011 0.020 1 221 22 22 TYR HB2 H 2.550 0.020 2 222 22 22 TYR HB3 H 2.335 0.020 2 223 22 22 TYR HD1 H 6.545 0.020 1 224 22 22 TYR HD2 H 7.016 0.020 1 225 22 22 TYR C C 173.331 0.400 1 226 22 22 TYR CA C 56.320 0.400 1 227 22 22 TYR CB C 43.040 0.400 1 228 22 22 TYR N N 115.928 0.400 1 229 23 23 VAL H H 9.071 0.020 1 230 23 23 VAL HA H 4.325 0.020 1 231 23 23 VAL HB H 2.062 0.020 1 232 23 23 VAL HG1 H 1.037 0.020 2 233 23 23 VAL HG2 H 0.528 0.020 2 234 23 23 VAL C C 173.924 0.400 1 235 23 23 VAL CA C 62.328 0.400 1 236 23 23 VAL CB C 35.781 0.400 1 237 23 23 VAL CG1 C 23.500 0.400 1 238 23 23 VAL CG2 C 22.368 0.400 1 239 23 23 VAL N N 119.095 0.400 1 240 24 24 ARG H H 8.873 0.020 1 241 24 24 ARG HA H 5.439 0.020 1 242 24 24 ARG HB2 H 1.804 0.020 2 243 24 24 ARG HB3 H 1.459 0.020 2 244 24 24 ARG HD2 H 3.039 0.020 2 245 24 24 ARG HD3 H 2.982 0.020 2 246 24 24 ARG HG2 H 1.658 0.020 2 247 24 24 ARG HG3 H 1.572 0.020 2 248 24 24 ARG C C 174.950 0.400 1 249 24 24 ARG CA C 54.829 0.400 1 250 24 24 ARG CB C 32.929 0.400 1 251 24 24 ARG CG C 27.850 0.400 1 252 24 24 ARG N N 125.083 0.400 1 253 25 25 TYR H H 9.684 0.020 1 254 25 25 TYR HA H 5.060 0.020 1 255 25 25 TYR HB2 H 2.790 0.020 2 256 25 25 TYR HB3 H 2.616 0.020 2 257 25 25 TYR HD1 H 6.829 0.020 1 258 25 25 TYR HD2 H 6.829 0.020 1 259 25 25 TYR C C 174.129 0.400 1 260 25 25 TYR CA C 56.857 0.400 1 261 25 25 TYR CB C 41.060 0.400 1 262 25 25 TYR N N 123.603 0.400 1 263 26 26 ARG H H 9.703 0.020 1 264 26 26 ARG HA H 4.891 0.020 1 265 26 26 ARG HB2 H 1.732 0.020 2 266 26 26 ARG HB3 H 1.711 0.020 2 267 26 26 ARG HD2 H 2.797 0.020 2 268 26 26 ARG HD3 H 2.797 0.020 2 269 26 26 ARG HG2 H 1.159 0.020 2 270 26 26 ARG HG3 H 1.159 0.020 2 271 26 26 ARG C C 175.270 0.400 1 272 26 26 ARG CA C 55.483 0.400 1 273 26 26 ARG CB C 32.990 0.400 1 274 26 26 ARG CG C 28.815 0.400 1 275 26 26 ARG N N 123.825 0.400 1 276 27 27 VAL H H 9.826 0.020 1 277 27 27 VAL HA H 4.956 0.020 1 278 27 27 VAL HB H 2.174 0.020 1 279 27 27 VAL HG1 H 0.811 0.020 2 280 27 27 VAL C C 175.416 0.400 1 281 27 27 VAL CA C 61.271 0.400 1 282 27 27 VAL CB C 32.793 0.400 1 283 27 27 VAL CG1 C 21.403 0.400 1 284 27 27 VAL N N 131.205 0.400 1 285 28 28 SER H H 9.196 0.020 1 286 28 28 SER HA H 5.173 0.020 1 287 28 28 SER HB2 H 3.740 0.020 2 288 28 28 SER HB3 H 3.653 0.020 2 289 28 28 SER C C 173.562 0.400 1 290 28 28 SER CA C 56.959 0.400 1 291 28 28 SER CB C 66.260 0.400 1 292 28 28 SER N N 123.118 0.400 1 293 29 29 GLY H H 8.517 0.020 1 294 29 29 GLY HA2 H 4.505 0.020 2 295 29 29 GLY HA3 H 3.619 0.020 2 296 29 29 GLY C C 174.974 0.400 1 297 29 29 GLY CA C 45.114 0.400 1 298 29 29 GLY N N 107.831 0.400 1 299 30 30 LEU H H 8.082 0.020 1 300 30 30 LEU HA H 4.320 0.020 1 301 30 30 LEU HB2 H 1.834 0.020 2 302 30 30 LEU HB3 H 1.376 0.020 2 303 30 30 LEU HD1 H 0.680 0.020 2 304 30 30 LEU HD2 H 0.633 0.020 2 305 30 30 LEU HG H 1.425 0.020 1 306 30 30 LEU C C 176.912 0.400 1 307 30 30 LEU CA C 54.259 0.400 1 308 30 30 LEU CB C 43.041 0.400 1 309 30 30 LEU CD1 C 26.770 0.400 1 310 30 30 LEU CD2 C 23.880 0.400 1 311 30 30 LEU CG C 27.000 0.400 1 312 30 30 LEU N N 119.256 0.400 1 313 31 31 ASP H H 7.250 0.020 1 314 31 31 ASP HA H 4.667 0.020 1 315 31 31 ASP HB2 H 3.088 0.020 2 316 31 31 ASP HB3 H 2.719 0.020 2 317 31 31 ASP C C 177.528 0.400 1 318 31 31 ASP CA C 52.560 0.400 1 319 31 31 ASP CB C 41.547 0.400 1 320 31 31 ASP N N 120.375 0.400 1 321 32 32 GLU H H 8.789 0.020 1 322 32 32 GLU HA H 3.915 0.020 1 323 32 32 GLU HB2 H 2.023 0.020 2 324 32 32 GLU HB3 H 1.990 0.020 2 325 32 32 GLU HG2 H 2.296 0.020 2 326 32 32 GLU HG3 H 2.296 0.020 2 327 32 32 GLU C C 178.164 0.400 1 328 32 32 GLU CA C 60.555 0.400 1 329 32 32 GLU CB C 29.359 0.400 1 330 32 32 GLU CG C 36.150 0.400 1 331 32 32 GLU N N 121.701 0.400 1 332 33 33 GLU H H 8.181 0.020 1 333 33 33 GLU HA H 3.962 0.020 1 334 33 33 GLU HB2 H 2.079 0.020 2 335 33 33 GLU HB3 H 1.970 0.020 2 336 33 33 GLU HG2 H 2.269 0.020 2 337 33 33 GLU HG3 H 2.269 0.020 2 338 33 33 GLU C C 179.853 0.400 1 339 33 33 GLU CA C 59.649 0.400 1 340 33 33 GLU CB C 29.380 0.400 1 341 33 33 GLU CG C 36.772 0.400 1 342 33 33 GLU N N 119.622 0.400 1 343 34 34 LEU H H 8.708 0.020 1 344 34 34 LEU HA H 3.959 0.020 1 345 34 34 LEU HB2 H 1.724 0.020 2 346 34 34 LEU HB3 H 1.296 0.020 2 347 34 34 LEU HD1 H 0.664 0.020 2 348 34 34 LEU HD2 H 0.704 0.020 2 349 34 34 LEU HG H 1.716 0.020 1 350 34 34 LEU C C 178.783 0.400 1 351 34 34 LEU CA C 57.548 0.400 1 352 34 34 LEU CB C 42.329 0.400 1 353 34 34 LEU CD2 C 22.639 0.400 1 354 34 34 LEU N N 120.175 0.400 1 355 35 35 THR H H 8.139 0.020 1 356 35 35 THR HA H 3.574 0.020 1 357 35 35 THR HB H 4.201 0.020 1 358 35 35 THR HG2 H 1.063 0.020 1 359 35 35 THR C C 175.557 0.400 1 360 35 35 THR CA C 68.295 0.400 1 361 35 35 THR CB C 67.896 0.400 1 362 35 35 THR CG2 C 21.425 0.400 1 363 35 35 THR N N 116.346 0.400 1 364 36 36 GLU H H 7.802 0.020 1 365 36 36 GLU HA H 3.846 0.020 1 366 36 36 GLU HB2 H 2.028 0.020 2 367 36 36 GLU HB3 H 2.010 0.020 2 368 36 36 GLU HG2 H 2.366 0.020 2 369 36 36 GLU HG3 H 2.228 0.020 2 370 36 36 GLU C C 178.866 0.400 1 371 36 36 GLU CA C 59.419 0.400 1 372 36 36 GLU CB C 29.067 0.400 1 373 36 36 GLU CG C 36.060 0.400 1 374 36 36 GLU N N 118.999 0.400 1 375 37 37 LYS H H 7.564 0.020 1 376 37 37 LYS HA H 3.979 0.020 1 377 37 37 LYS HB2 H 1.834 0.020 2 378 37 37 LYS HB3 H 1.643 0.020 2 379 37 37 LYS HD2 H 1.546 0.020 2 380 37 37 LYS HD3 H 1.546 0.020 2 381 37 37 LYS HE2 H 2.852 0.020 2 382 37 37 LYS HE3 H 2.806 0.020 2 383 37 37 LYS HG2 H 1.506 0.020 2 384 37 37 LYS HG3 H 1.160 0.020 2 385 37 37 LYS C C 178.126 0.400 1 386 37 37 LYS CA C 59.511 0.400 1 387 37 37 LYS CB C 32.906 0.400 1 388 37 37 LYS CD C 29.941 0.400 1 389 37 37 LYS CG C 25.422 0.400 1 390 37 37 LYS N N 119.436 0.400 1 391 38 38 LEU H H 7.945 0.020 1 392 38 38 LEU HA H 3.776 0.020 1 393 38 38 LEU HB2 H 1.737 0.020 2 394 38 38 LEU HB3 H 1.412 0.020 2 395 38 38 LEU HD1 H 0.701 0.020 2 396 38 38 LEU HD2 H 0.657 0.020 2 397 38 38 LEU HG H 1.612 0.020 1 398 38 38 LEU C C 178.269 0.400 1 399 38 38 LEU CA C 58.137 0.400 1 400 38 38 LEU CB C 41.512 0.400 1 401 38 38 LEU CD1 C 25.481 0.400 1 402 38 38 LEU CD2 C 25.000 0.400 1 403 38 38 LEU N N 118.164 0.400 1 404 39 39 ILE H H 8.078 0.020 1 405 39 39 ILE HA H 3.494 0.020 1 406 39 39 ILE HB H 1.762 0.020 1 407 39 39 ILE HD1 H 0.681 0.020 1 408 39 39 ILE HG12 H 1.743 0.020 2 409 39 39 ILE HG13 H 0.956 0.020 2 410 39 39 ILE HG2 H 0.832 0.020 1 411 39 39 ILE C C 178.441 0.400 1 412 39 39 ILE CA C 65.757 0.400 1 413 39 39 ILE CB C 38.074 0.400 1 414 39 39 ILE CD1 C 13.937 0.400 1 415 39 39 ILE CG1 C 29.774 0.400 1 416 39 39 ILE CG2 C 16.924 0.400 1 417 39 39 ILE N N 117.585 0.400 1 418 40 40 GLU H H 7.668 0.020 1 419 40 40 GLU HA H 4.011 0.020 1 420 40 40 GLU HB2 H 2.104 0.020 2 421 40 40 GLU HB3 H 2.065 0.020 2 422 40 40 GLU HG2 H 2.323 0.020 2 423 40 40 GLU HG3 H 2.215 0.020 2 424 40 40 GLU C C 178.364 0.400 1 425 40 40 GLU CA C 58.660 0.400 1 426 40 40 GLU CB C 29.840 0.400 1 427 40 40 GLU CG C 36.330 0.400 1 428 40 40 GLU N N 116.744 0.400 1 429 41 41 ARG H H 7.700 0.020 1 430 41 41 ARG HA H 4.182 0.020 1 431 41 41 ARG HB2 H 1.805 0.020 2 432 41 41 ARG HB3 H 1.513 0.020 2 433 41 41 ARG HD2 H 3.178 0.020 2 434 41 41 ARG HD3 H 2.690 0.020 2 435 41 41 ARG HG2 H 1.866 0.020 2 436 41 41 ARG HG3 H 1.627 0.020 2 437 41 41 ARG C C 177.104 0.400 1 438 41 41 ARG CA C 57.347 0.400 1 439 41 41 ARG CB C 32.089 0.400 1 440 41 41 ARG CG C 28.006 0.400 1 441 41 41 ARG N N 116.087 0.400 1 442 42 42 LEU H H 7.930 0.020 1 443 42 42 LEU HA H 4.448 0.020 1 444 42 42 LEU HB2 H 1.784 0.020 2 445 42 42 LEU HB3 H 1.498 0.020 2 446 42 42 LEU HD1 H 0.851 0.020 2 447 42 42 LEU HD2 H 0.709 0.020 2 448 42 42 LEU HG H 1.815 0.020 1 449 42 42 LEU C C 176.743 0.400 1 450 42 42 LEU CA C 54.866 0.400 1 451 42 42 LEU CB C 42.993 0.400 1 452 42 42 LEU CD1 C 23.920 0.400 1 453 42 42 LEU CD2 C 26.250 0.400 1 454 42 42 LEU N N 120.218 0.400 1 455 43 43 ASP H H 8.876 0.020 1 456 43 43 ASP HA H 4.694 0.020 1 457 43 43 ASP HB2 H 2.723 0.020 2 458 43 43 ASP HB3 H 2.484 0.020 2 459 43 43 ASP C C 176.537 0.400 1 460 43 43 ASP CA C 54.285 0.400 1 461 43 43 ASP CB C 40.914 0.400 1 462 43 43 ASP N N 123.074 0.400 1 463 44 44 GLU H H 7.920 0.020 1 464 44 44 GLU HA H 4.442 0.020 1 465 44 44 GLU HB2 H 2.144 0.020 2 466 44 44 GLU HB3 H 1.502 0.020 2 467 44 44 GLU HG2 H 2.273 0.020 2 468 44 44 GLU HG3 H 2.182 0.020 2 469 44 44 GLU C C 175.310 0.400 1 470 44 44 GLU CA C 56.140 0.400 1 471 44 44 GLU CB C 31.381 0.400 1 472 44 44 GLU CG C 36.420 0.400 1 473 44 44 GLU N N 118.359 0.400 1 474 45 45 ASP H H 8.673 0.020 1 475 45 45 ASP HA H 4.509 0.020 1 476 45 45 ASP HB2 H 2.833 0.020 2 477 45 45 ASP HB3 H 2.657 0.020 2 478 45 45 ASP C C 175.596 0.400 1 479 45 45 ASP CA C 55.627 0.400 1 480 45 45 ASP CB C 41.440 0.400 1 481 45 45 ASP N N 121.659 0.400 1 482 46 46 THR H H 7.992 0.020 1 483 46 46 THR HA H 5.314 0.020 1 484 46 46 THR HB H 3.885 0.020 1 485 46 46 THR HG2 H 1.096 0.020 1 486 46 46 THR C C 174.111 0.400 1 487 46 46 THR CA C 59.654 0.400 1 488 46 46 THR CB C 72.765 0.400 1 489 46 46 THR CG2 C 22.537 0.400 1 490 46 46 THR N N 113.506 0.400 1 491 47 47 GLU H H 8.634 0.020 1 492 47 47 GLU HA H 4.563 0.020 1 493 47 47 GLU HB2 H 1.923 0.020 2 494 47 47 GLU HB3 H 1.838 0.020 2 495 47 47 GLU HG2 H 2.109 0.020 2 496 47 47 GLU HG3 H 2.083 0.020 2 497 47 47 GLU C C 174.610 0.400 1 498 47 47 GLU CA C 54.870 0.400 1 499 47 47 GLU CB C 33.795 0.400 1 500 47 47 GLU CG C 36.030 0.400 1 501 47 47 GLU N N 120.010 0.400 1 502 48 48 ARG H H 8.796 0.020 1 503 48 48 ARG HA H 4.704 0.020 1 504 48 48 ARG HB2 H 1.866 0.020 2 505 48 48 ARG HB3 H 1.646 0.020 2 506 48 48 ARG HD2 H 3.080 0.020 2 507 48 48 ARG HD3 H 3.047 0.020 2 508 48 48 ARG HG2 H 1.645 0.020 2 509 48 48 ARG HG3 H 1.402 0.020 2 510 48 48 ARG C C 176.291 0.400 1 511 48 48 ARG CA C 55.696 0.400 1 512 48 48 ARG CB C 31.237 0.400 1 513 48 48 ARG CG C 27.902 0.400 1 514 48 48 ARG N N 122.992 0.400 1 515 49 49 ASP H H 8.154 0.020 1 516 49 49 ASP HA H 4.685 0.020 1 517 49 49 ASP HB2 H 2.369 0.020 2 518 49 49 ASP HB3 H 2.337 0.020 2 519 49 49 ASP C C 174.759 0.400 1 520 49 49 ASP CA C 54.029 0.400 1 521 49 49 ASP CB C 43.251 0.400 1 522 49 49 ASP N N 122.129 0.400 1 523 50 50 ASP H H 8.955 0.020 1 524 50 50 ASP HA H 4.137 0.020 1 525 50 50 ASP HB2 H 2.928 0.020 2 526 50 50 ASP HB3 H 2.482 0.020 2 527 50 50 ASP C C 175.613 0.400 1 528 50 50 ASP CA C 55.780 0.400 1 529 50 50 ASP CB C 39.759 0.400 1 530 50 50 ASP N N 126.183 0.400 1 531 51 51 GLY H H 8.475 0.020 1 532 51 51 GLY HA2 H 4.066 0.020 2 533 51 51 GLY HA3 H 3.792 0.020 2 534 51 51 GLY C C 174.233 0.400 1 535 51 51 GLY CA C 45.629 0.400 1 536 51 51 GLY N N 108.406 0.400 1 537 52 52 ASP H H 8.011 0.020 1 538 52 52 ASP HA H 5.055 0.020 1 539 52 52 ASP HB2 H 2.738 0.020 2 540 52 52 ASP HB3 H 2.579 0.020 2 541 52 52 ASP C C 175.220 0.400 1 542 52 52 ASP CA C 53.241 0.400 1 543 52 52 ASP CB C 42.247 0.400 1 544 52 52 ASP N N 121.540 0.400 1 545 53 53 LEU H H 8.469 0.020 1 546 53 53 LEU HA H 4.933 0.020 1 547 53 53 LEU HB2 H 1.589 0.020 2 548 53 53 LEU HB3 H 1.370 0.020 2 549 53 53 LEU HD1 H 0.785 0.020 2 550 53 53 LEU HD2 H 0.734 0.020 2 551 53 53 LEU HG H 1.401 0.020 1 552 53 53 LEU C C 174.358 0.400 1 553 53 53 LEU CA C 53.350 0.400 1 554 53 53 LEU CB C 46.082 0.400 1 555 53 53 LEU CD1 C 24.280 0.400 1 556 53 53 LEU CD2 C 26.339 0.400 1 557 53 53 LEU CG C 27.330 0.400 1 558 53 53 LEU N N 121.983 0.400 1 559 54 54 ILE H H 9.337 0.020 1 560 54 54 ILE HA H 5.281 0.020 1 561 54 54 ILE HB H 1.871 0.020 1 562 54 54 ILE HD1 H 0.644 0.020 1 563 54 54 ILE HG12 H 1.318 0.020 2 564 54 54 ILE HG13 H 1.088 0.020 2 565 54 54 ILE HG2 H 0.674 0.020 1 566 54 54 ILE C C 176.717 0.400 1 567 54 54 ILE CA C 58.383 0.400 1 568 54 54 ILE CB C 37.643 0.400 1 569 54 54 ILE CD1 C 10.826 0.400 1 570 54 54 ILE CG1 C 27.003 0.400 1 571 54 54 ILE CG2 C 17.691 0.400 1 572 54 54 ILE N N 125.738 0.400 1 573 55 55 ILE H H 9.303 0.020 1 574 55 55 ILE HA H 4.887 0.020 1 575 55 55 ILE HB H 1.625 0.020 1 576 55 55 ILE HD1 H 0.715 0.020 1 577 55 55 ILE HG12 H 1.548 0.020 2 578 55 55 ILE HG13 H 0.849 0.020 2 579 55 55 ILE HG2 H 0.771 0.020 1 580 55 55 ILE C C 175.708 0.400 1 581 55 55 ILE CA C 59.841 0.400 1 582 55 55 ILE CB C 41.993 0.400 1 583 55 55 ILE CD1 C 16.014 0.400 1 584 55 55 ILE CG1 C 27.303 0.400 1 585 55 55 ILE CG2 C 17.108 0.400 1 586 55 55 ILE N N 128.705 0.400 1 587 56 56 THR H H 8.585 0.020 1 588 56 56 THR HA H 4.931 0.020 1 589 56 56 THR HB H 3.801 0.020 1 590 56 56 THR HG2 H 0.438 0.020 1 591 56 56 THR C C 172.252 0.400 1 592 56 56 THR CA C 62.868 0.400 1 593 56 56 THR CB C 69.219 0.400 1 594 56 56 THR CG2 C 21.614 0.400 1 595 56 56 THR N N 125.013 0.400 1 596 57 57 VAL H H 8.824 0.020 1 597 57 57 VAL HA H 4.030 0.020 1 598 57 57 VAL HB H 2.032 0.020 1 599 57 57 VAL HG1 H 0.879 0.020 2 600 57 57 VAL HG2 H 0.518 0.020 2 601 57 57 VAL C C 174.058 0.400 1 602 57 57 VAL CA C 61.110 0.400 1 603 57 57 VAL CB C 34.395 0.400 1 604 57 57 VAL CG1 C 21.663 0.400 1 605 57 57 VAL CG2 C 21.040 0.400 1 606 57 57 VAL N N 127.273 0.400 1 607 58 58 PHE H H 8.528 0.020 1 608 58 58 PHE HA H 5.414 0.020 1 609 58 58 PHE HB2 H 2.995 0.020 2 610 58 58 PHE HB3 H 2.733 0.020 2 611 58 58 PHE HD1 H 7.186 0.020 1 612 58 58 PHE HD2 H 7.186 0.020 1 613 58 58 PHE C C 175.621 0.400 1 614 58 58 PHE CA C 57.282 0.400 1 615 58 58 PHE CB C 41.510 0.400 1 616 58 58 PHE N N 123.652 0.400 1 617 59 59 TYR H H 8.791 0.020 1 618 59 59 TYR HA H 4.827 0.020 1 619 59 59 TYR HB2 H 3.141 0.020 2 620 59 59 TYR HB3 H 2.259 0.020 2 621 59 59 TYR HD1 H 6.758 0.020 1 622 59 59 TYR HD2 H 6.758 0.020 1 623 59 59 TYR HE1 H 6.928 0.020 1 624 59 59 TYR HE2 H 6.928 0.020 1 625 59 59 TYR C C 175.817 0.400 1 626 59 59 TYR CA C 56.988 0.400 1 627 59 59 TYR CB C 43.600 0.400 1 628 59 59 TYR N N 118.029 0.400 1 629 60 60 GLU H H 8.951 0.020 1 630 60 60 GLU HA H 4.469 0.020 1 631 60 60 GLU HB2 H 2.390 0.020 2 632 60 60 GLU HB3 H 1.997 0.020 2 633 60 60 GLU HG2 H 2.472 0.020 2 634 60 60 GLU HG3 H 2.396 0.020 2 635 60 60 GLU C C 178.365 0.400 1 636 60 60 GLU CA C 56.918 0.400 1 637 60 60 GLU CB C 30.161 0.400 1 638 60 60 GLU CG C 36.631 0.400 1 639 60 60 GLU N N 122.088 0.400 1 640 61 61 ARG H H 8.938 0.020 1 641 61 61 ARG HA H 4.129 0.020 1 642 61 61 ARG HB2 H 1.894 0.020 2 643 61 61 ARG HB3 H 1.810 0.020 2 644 61 61 ARG HD2 H 3.147 0.020 2 645 61 61 ARG HD3 H 3.123 0.020 2 646 61 61 ARG HG2 H 1.720 0.020 2 647 61 61 ARG HG3 H 1.649 0.020 2 648 61 61 ARG C C 178.706 0.400 1 649 61 61 ARG CA C 59.726 0.400 1 650 61 61 ARG CB C 30.223 0.400 1 651 61 61 ARG CG C 27.000 0.400 1 652 61 61 ARG N N 122.531 0.400 1 653 62 62 GLU H H 8.981 0.020 1 654 62 62 GLU HA H 3.917 0.020 1 655 62 62 GLU HB2 H 1.692 0.020 2 656 62 62 GLU HB3 H 1.587 0.020 2 657 62 62 GLU HG2 H 1.954 0.020 2 658 62 62 GLU HG3 H 1.899 0.020 2 659 62 62 GLU C C 176.268 0.400 1 660 62 62 GLU CA C 58.621 0.400 1 661 62 62 GLU CB C 28.816 0.400 1 662 62 62 GLU CG C 36.258 0.400 1 663 62 62 GLU N N 115.922 0.400 1 664 63 63 TYR H H 7.599 0.020 1 665 63 63 TYR HA H 4.507 0.020 1 666 63 63 TYR HB2 H 3.363 0.020 2 667 63 63 TYR HB3 H 2.869 0.020 2 668 63 63 TYR HD1 H 7.057 0.020 1 669 63 63 TYR HD2 H 7.035 0.020 1 670 63 63 TYR C C 174.867 0.400 1 671 63 63 TYR CA C 57.300 0.400 1 672 63 63 TYR CB C 39.815 0.400 1 673 63 63 TYR N N 116.680 0.400 1 674 64 64 PHE H H 7.314 0.020 1 675 64 64 PHE HA H 4.152 0.020 1 676 64 64 PHE HB2 H 2.860 0.020 2 677 64 64 PHE HB3 H 2.835 0.020 2 678 64 64 PHE HD1 H 6.773 0.020 1 679 64 64 PHE CA C 53.412 0.400 1 680 64 64 PHE CB C 39.489 0.400 1 681 64 64 PHE N N 120.997 0.400 1 682 65 65 PRO HA H 4.331 0.020 1 683 65 65 PRO HB2 H 2.184 0.020 2 684 65 65 PRO HB3 H 1.810 0.020 2 685 65 65 PRO HD2 H 3.772 0.020 2 686 65 65 PRO HD3 H 3.582 0.020 2 687 65 65 PRO HG2 H 1.959 0.020 2 688 65 65 PRO HG3 H 1.838 0.020 2 689 65 65 PRO C C 175.861 0.400 1 690 65 65 PRO CA C 62.924 0.400 1 691 65 65 PRO CB C 31.930 0.400 1 692 65 65 PRO CD C 50.960 0.400 1 693 65 65 PRO CG C 27.456 0.400 1 694 66 66 PHE H H 8.203 0.020 1 695 66 66 PHE HA H 4.429 0.020 1 696 66 66 PHE HB2 H 2.732 0.020 2 697 66 66 PHE HB3 H 2.695 0.020 2 698 66 66 PHE C C 175.136 0.400 1 699 66 66 PHE CA C 55.002 0.400 1 700 66 66 PHE CB C 37.911 0.400 1 701 66 66 PHE N N 125.605 0.400 1 702 67 67 GLY H H 7.353 0.020 1 703 67 67 GLY HA2 H 3.988 0.020 2 704 67 67 GLY HA3 H 3.899 0.020 2 705 67 67 GLY C C 174.219 0.400 1 706 67 67 GLY CA C 45.470 0.400 1 707 67 67 GLY N N 107.038 0.400 1 708 68 68 SER H H 7.759 0.020 1 709 68 68 SER HA H 4.425 0.020 1 710 68 68 SER HB2 H 4.052 0.020 2 711 68 68 SER HB3 H 3.800 0.020 2 712 68 68 SER CA C 57.581 0.400 1 713 68 68 SER CB C 64.698 0.400 1 714 68 68 SER N N 115.195 0.400 1 715 69 69 GLU HA H 3.989 0.020 1 716 69 69 GLU HB2 H 1.976 0.020 2 717 69 69 GLU HB3 H 1.921 0.020 2 718 69 69 GLU HG2 H 2.269 0.020 2 719 69 69 GLU HG3 H 2.215 0.020 2 720 69 69 GLU C C 178.325 0.400 1 721 69 69 GLU CA C 58.719 0.400 1 722 69 69 GLU CB C 29.150 0.400 1 723 69 69 GLU CG C 35.691 0.400 1 724 70 70 GLU H H 8.461 0.020 1 725 70 70 GLU HA H 4.004 0.020 1 726 70 70 GLU HB2 H 1.900 0.020 2 727 70 70 GLU HB3 H 1.900 0.020 2 728 70 70 GLU HG2 H 2.213 0.020 2 729 70 70 GLU HG3 H 2.213 0.020 2 730 70 70 GLU C C 177.360 0.400 1 731 70 70 GLU CA C 58.361 0.400 1 732 70 70 GLU CB C 29.561 0.400 1 733 70 70 GLU CG C 36.008 0.400 1 734 70 70 GLU N N 119.326 0.400 1 735 71 71 SER H H 7.669 0.020 1 736 71 71 SER HA H 4.675 0.020 1 737 71 71 SER HB2 H 3.444 0.020 2 738 71 71 SER HB3 H 3.347 0.020 2 739 71 71 SER CA C 59.689 0.400 1 740 71 71 SER CB C 63.357 0.400 1 741 71 71 SER N N 114.786 0.400 1 742 72 72 LYS HA H 3.990 0.020 1 743 72 72 LYS HB2 H 1.815 0.020 2 744 72 72 LYS HB3 H 1.791 0.020 2 745 72 72 LYS HD2 H 1.602 0.020 2 746 72 72 LYS HD3 H 1.573 0.020 2 747 72 72 LYS HE2 H 2.862 0.020 2 748 72 72 LYS HE3 H 2.842 0.020 2 749 72 72 LYS HG2 H 1.460 0.020 2 750 72 72 LYS HG3 H 1.340 0.020 2 751 72 72 LYS C C 178.714 0.400 1 752 72 72 LYS CA C 58.651 0.400 1 753 72 72 LYS CB C 32.404 0.400 1 754 72 72 LYS CD C 29.180 0.400 1 755 72 72 LYS CG C 25.208 0.400 1 756 73 73 VAL H H 7.437 0.020 1 757 73 73 VAL HA H 3.974 0.020 1 758 73 73 VAL HB H 2.054 0.020 1 759 73 73 VAL HG1 H 0.935 0.020 2 760 73 73 VAL HG2 H 0.885 0.020 2 761 73 73 VAL C C 177.092 0.400 1 762 73 73 VAL CA C 63.833 0.400 1 763 73 73 VAL CB C 32.212 0.400 1 764 73 73 VAL CG1 C 21.031 0.400 1 765 73 73 VAL CG2 C 21.255 0.400 1 766 73 73 VAL N N 116.537 0.400 1 767 74 74 LYS H H 7.703 0.020 1 768 74 74 LYS HA H 4.471 0.020 1 769 74 74 LYS HB2 H 1.963 0.020 2 770 74 74 LYS HB3 H 1.618 0.020 2 771 74 74 LYS HD2 H 1.647 0.020 2 772 74 74 LYS HD3 H 1.647 0.020 2 773 74 74 LYS HE2 H 2.918 0.020 2 774 74 74 LYS HE3 H 2.918 0.020 2 775 74 74 LYS HG2 H 1.419 0.020 2 776 74 74 LYS HG3 H 1.342 0.020 2 777 74 74 LYS C C 177.302 0.400 1 778 74 74 LYS CA C 55.729 0.400 1 779 74 74 LYS CB C 32.122 0.400 1 780 74 74 LYS CD C 29.240 0.400 1 781 74 74 LYS CG C 25.078 0.400 1 782 74 74 LYS N N 121.723 0.400 1 783 75 75 MET H H 7.617 0.020 1 784 75 75 MET HA H 4.210 0.020 1 785 75 75 MET HB2 H 2.106 0.020 2 786 75 75 MET HB3 H 1.900 0.020 2 787 75 75 MET HG2 H 2.456 0.020 2 788 75 75 MET HG3 H 2.312 0.020 2 789 75 75 MET C C 177.652 0.400 1 790 75 75 MET CA C 58.482 0.400 1 791 75 75 MET CB C 31.989 0.400 1 792 75 75 MET CG C 31.867 0.400 1 793 75 75 MET N N 121.005 0.400 1 794 76 76 ALA H H 8.342 0.020 1 795 76 76 ALA HA H 3.977 0.020 1 796 76 76 ALA HB H 1.403 0.020 1 797 76 76 ALA C C 180.729 0.400 1 798 76 76 ALA CA C 55.633 0.400 1 799 76 76 ALA CB C 17.902 0.400 1 800 76 76 ALA N N 119.808 0.400 1 801 77 77 ASP H H 7.794 0.020 1 802 77 77 ASP HA H 4.394 0.020 1 803 77 77 ASP HB2 H 2.727 0.020 2 804 77 77 ASP HB3 H 2.597 0.020 2 805 77 77 ASP C C 178.576 0.400 1 806 77 77 ASP CA C 56.950 0.400 1 807 77 77 ASP CB C 40.519 0.400 1 808 77 77 ASP N N 118.305 0.400 1 809 78 78 PHE H H 8.092 0.020 1 810 78 78 PHE HA H 4.081 0.020 1 811 78 78 PHE HB2 H 3.157 0.020 2 812 78 78 PHE HB3 H 2.899 0.020 2 813 78 78 PHE HD1 H 7.079 0.020 1 814 78 78 PHE HD2 H 7.079 0.020 1 815 78 78 PHE C C 178.053 0.400 1 816 78 78 PHE CA C 61.220 0.400 1 817 78 78 PHE CB C 38.746 0.400 1 818 78 78 PHE N N 121.993 0.400 1 819 79 79 ILE H H 8.729 0.020 1 820 79 79 ILE HA H 3.478 0.020 1 821 79 79 ILE HB H 1.824 0.020 1 822 79 79 ILE HD1 H 0.604 0.020 1 823 79 79 ILE HG12 H 1.472 0.020 2 824 79 79 ILE HG13 H 0.684 0.020 2 825 79 79 ILE HG2 H 0.817 0.020 1 826 79 79 ILE C C 177.027 0.400 1 827 79 79 ILE CA C 65.612 0.400 1 828 79 79 ILE CB C 37.597 0.400 1 829 79 79 ILE CD1 C 12.854 0.400 1 830 79 79 ILE CG1 C 29.674 0.400 1 831 79 79 ILE CG2 C 17.316 0.400 1 832 79 79 ILE N N 120.975 0.400 1 833 80 80 ALA H H 7.638 0.020 1 834 80 80 ALA HA H 4.217 0.020 1 835 80 80 ALA HB H 1.492 0.020 1 836 80 80 ALA C C 180.639 0.400 1 837 80 80 ALA CA C 54.889 0.400 1 838 80 80 ALA CB C 17.969 0.400 1 839 80 80 ALA N N 119.975 0.400 1 840 81 81 ARG H H 7.614 0.020 1 841 81 81 ARG HA H 4.005 0.020 1 842 81 81 ARG HB2 H 1.891 0.020 2 843 81 81 ARG HB3 H 1.876 0.020 2 844 81 81 ARG HD2 H 3.036 0.020 2 845 81 81 ARG HD3 H 3.002 0.020 2 846 81 81 ARG HG2 H 1.671 0.020 2 847 81 81 ARG HG3 H 1.465 0.020 2 848 81 81 ARG C C 178.780 0.400 1 849 81 81 ARG CA C 59.189 0.400 1 850 81 81 ARG CB C 29.838 0.400 1 851 81 81 ARG CG C 26.743 0.400 1 852 81 81 ARG N N 116.689 0.400 1 853 82 82 GLU H H 8.083 0.020 1 854 82 82 GLU HA H 3.988 0.020 1 855 82 82 GLU HB2 H 2.012 0.020 2 856 82 82 GLU HB3 H 1.955 0.020 2 857 82 82 GLU HG2 H 2.373 0.020 2 858 82 82 GLU HG3 H 2.373 0.020 2 859 82 82 GLU C C 179.690 0.400 1 860 82 82 GLU CA C 58.719 0.400 1 861 82 82 GLU CB C 28.831 0.400 1 862 82 82 GLU CG C 36.019 0.400 1 863 82 82 GLU N N 119.577 0.400 1 864 83 83 GLU H H 8.472 0.020 1 865 83 83 GLU HA H 3.701 0.020 1 866 83 83 GLU HB2 H 2.400 0.020 2 867 83 83 GLU HB3 H 1.996 0.020 2 868 83 83 GLU HG2 H 2.889 0.020 2 869 83 83 GLU HG3 H 2.889 0.020 2 870 83 83 GLU C C 178.879 0.400 1 871 83 83 GLU CA C 60.521 0.400 1 872 83 83 GLU CB C 29.410 0.400 1 873 83 83 GLU CG C 38.890 0.400 1 874 83 83 GLU N N 119.285 0.400 1 875 84 84 ILE H H 7.509 0.020 1 876 84 84 ILE HA H 3.786 0.020 1 877 84 84 ILE HB H 1.992 0.020 1 878 84 84 ILE HD1 H 0.851 0.020 1 879 84 84 ILE HG12 H 1.734 0.020 2 880 84 84 ILE HG13 H 1.251 0.020 2 881 84 84 ILE HG2 H 0.902 0.020 1 882 84 84 ILE C C 178.188 0.400 1 883 84 84 ILE CA C 64.605 0.400 1 884 84 84 ILE CB C 37.761 0.400 1 885 84 84 ILE CD1 C 12.699 0.400 1 886 84 84 ILE CG1 C 29.243 0.400 1 887 84 84 ILE CG2 C 17.352 0.400 1 888 84 84 ILE N N 119.179 0.400 1 889 85 85 GLU H H 8.234 0.020 1 890 85 85 GLU HA H 3.956 0.020 1 891 85 85 GLU HB2 H 1.987 0.020 2 892 85 85 GLU HB3 H 1.987 0.020 2 893 85 85 GLU HG2 H 2.264 0.020 2 894 85 85 GLU HG3 H 2.264 0.020 2 895 85 85 GLU C C 180.259 0.400 1 896 85 85 GLU CA C 59.459 0.400 1 897 85 85 GLU CB C 28.889 0.400 1 898 85 85 GLU CG C 36.881 0.400 1 899 85 85 GLU N N 119.368 0.400 1 900 86 86 MET H H 8.385 0.020 1 901 86 86 MET HA H 4.501 0.020 1 902 86 86 MET HB2 H 1.856 0.020 2 903 86 86 MET HB3 H 1.817 0.020 2 904 86 86 MET HE H 1.389 0.020 1 905 86 86 MET HG2 H 2.069 0.020 2 906 86 86 MET HG3 H 2.069 0.020 2 907 86 86 MET C C 177.693 0.400 1 908 86 86 MET CA C 56.612 0.400 1 909 86 86 MET CB C 30.489 0.400 1 910 86 86 MET CE C 16.040 0.400 1 911 86 86 MET N N 119.418 0.400 1 912 87 87 MET H H 8.085 0.020 1 913 87 87 MET HA H 3.757 0.020 1 914 87 87 MET HB2 H 2.588 0.020 2 915 87 87 MET HB3 H 2.336 0.020 2 916 87 87 MET HG2 H 2.316 0.020 2 917 87 87 MET HG3 H 2.169 0.020 2 918 87 87 MET C C 178.713 0.400 1 919 87 87 MET CA C 60.311 0.400 1 920 87 87 MET CB C 31.951 0.400 1 921 87 87 MET CG C 32.280 0.400 1 922 87 87 MET N N 121.324 0.400 1 923 88 88 VAL H H 8.292 0.020 1 924 88 88 VAL HA H 3.534 0.020 1 925 88 88 VAL HB H 2.171 0.020 1 926 88 88 VAL HG1 H 1.032 0.020 2 927 88 88 VAL HG2 H 0.927 0.020 2 928 88 88 VAL C C 178.999 0.400 1 929 88 88 VAL CA C 66.814 0.400 1 930 88 88 VAL CB C 31.828 0.400 1 931 88 88 VAL CG1 C 22.541 0.400 1 932 88 88 VAL CG2 C 21.105 0.400 1 933 88 88 VAL N N 121.596 0.400 1 934 89 89 PHE H H 8.241 0.020 1 935 89 89 PHE HA H 4.318 0.020 1 936 89 89 PHE HB2 H 3.337 0.020 2 937 89 89 PHE HB3 H 3.140 0.020 2 938 89 89 PHE HD1 H 7.144 0.020 1 939 89 89 PHE HD2 H 7.144 0.020 1 940 89 89 PHE C C 178.302 0.400 1 941 89 89 PHE CA C 60.898 0.400 1 942 89 89 PHE CB C 38.904 0.400 1 943 89 89 PHE N N 121.992 0.400 1 944 90 90 LEU H H 8.983 0.020 1 945 90 90 LEU HA H 3.464 0.020 1 946 90 90 LEU HB2 H 1.749 0.020 2 947 90 90 LEU HB3 H 0.976 0.020 2 948 90 90 LEU HD1 H 0.714 0.020 2 949 90 90 LEU HD2 H 0.638 0.020 2 950 90 90 LEU HG H 2.058 0.020 1 951 90 90 LEU C C 178.653 0.400 1 952 90 90 LEU CA C 57.503 0.400 1 953 90 90 LEU CB C 41.493 0.400 1 954 90 90 LEU CD1 C 22.950 0.400 1 955 90 90 LEU CD2 C 27.638 0.400 1 956 90 90 LEU CG C 26.289 0.400 1 957 90 90 LEU N N 119.162 0.400 1 958 91 91 SER H H 7.954 0.020 1 959 91 91 SER HA H 3.879 0.020 1 960 91 91 SER HB2 H 4.007 0.020 2 961 91 91 SER HB3 H 4.007 0.020 2 962 91 91 SER C C 175.973 0.400 1 963 91 91 SER CA C 62.717 0.400 1 964 91 91 SER CB C 62.899 0.400 1 965 91 91 SER N N 112.508 0.400 1 966 92 92 SER H H 7.626 0.020 1 967 92 92 SER HA H 4.220 0.020 1 968 92 92 SER HB2 H 3.938 0.020 2 969 92 92 SER HB3 H 3.924 0.020 2 970 92 92 SER C C 176.501 0.400 1 971 92 92 SER CA C 61.199 0.400 1 972 92 92 SER CB C 62.873 0.400 1 973 92 92 SER N N 116.736 0.400 1 974 93 93 VAL H H 7.421 0.020 1 975 93 93 VAL HA H 3.565 0.020 1 976 93 93 VAL HB H 1.798 0.020 1 977 93 93 VAL HG1 H 0.599 0.020 2 978 93 93 VAL HG2 H 0.375 0.020 2 979 93 93 VAL C C 177.371 0.400 1 980 93 93 VAL CA C 65.000 0.400 1 981 93 93 VAL CB C 31.459 0.400 1 982 93 93 VAL CG1 C 22.553 0.400 1 983 93 93 VAL CG2 C 22.308 0.400 1 984 93 93 VAL N N 122.690 0.400 1 985 94 94 LEU H H 7.217 0.020 1 986 94 94 LEU HA H 3.795 0.020 1 987 94 94 LEU HB2 H 1.629 0.020 2 988 94 94 LEU HB3 H 1.224 0.020 2 989 94 94 LEU HD1 H 0.661 0.020 2 990 94 94 LEU HD2 H 0.557 0.020 2 991 94 94 LEU HG H 1.570 0.020 1 992 94 94 LEU C C 176.571 0.400 1 993 94 94 LEU CA C 55.749 0.400 1 994 94 94 LEU CB C 42.831 0.400 1 995 94 94 LEU CD1 C 23.164 0.400 1 996 94 94 LEU CD2 C 25.693 0.400 1 997 94 94 LEU CG C 26.500 0.400 1 998 94 94 LEU N N 117.480 0.400 1 999 95 95 GLU H H 7.197 0.020 1 1000 95 95 GLU HA H 4.094 0.020 1 1001 95 95 GLU HB2 H 2.008 0.020 2 1002 95 95 GLU HB3 H 1.977 0.020 2 1003 95 95 GLU HG2 H 2.441 0.020 2 1004 95 95 GLU HG3 H 2.242 0.020 2 1005 95 95 GLU C C 175.634 0.400 1 1006 95 95 GLU CA C 57.381 0.400 1 1007 95 95 GLU CB C 30.474 0.400 1 1008 95 95 GLU CG C 36.620 0.400 1 1009 95 95 GLU N N 119.383 0.400 1 1010 96 96 ASP H H 7.830 0.020 1 1011 96 96 ASP HA H 4.371 0.020 1 1012 96 96 ASP HB2 H 2.658 0.020 2 1013 96 96 ASP HB3 H 2.474 0.020 2 1014 96 96 ASP CA C 56.182 0.400 1 1015 96 96 ASP CB C 42.370 0.400 1 1016 96 96 ASP N N 126.280 0.400 1 stop_ save_