data_15354 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of protein Q60C73_METCA:Northeast Structural Genomics Consortium target McR1 ; _BMRB_accession_number 15354 _BMRB_flat_file_name bmr15354.str _Entry_type original _Submission_date 2007-06-29 _Accession_date 2007-06-29 _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 SINGARAPU 'KIRAN KUMAR' . . 2 WU YIBING . . 3 ELETSKY ALEX . . 4 SUKUMARAN DINESH . . 5 PARISH DAVID . . 6 CHEN CHEN X. . 7 NWOSU CHIOMA . . 8 MAGLAQUI MELISSA . . 9 XIAO RONG . . 10 LIU JINFENG . . 11 BARAN MICHEAL C. . 12 G.V.T. SWAPNA . . 13 ACTON THOMAS B. . 14 ROST BURKHARD . . 15 GAETANO MONTELIONE T. . 16 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" 414 "13C chemical shifts" 301 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-26 update BMRB 'update entity name' 2007-08-29 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15352 'rpt8 dimer' stop_ save_ ############################# # Citation for this entry # ############################# save_NMR_Structure_of_Q60C73_METCA _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Structure of protein Q60C73_METCA' _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 SINGARAPU 'KIRAN KUMAR' . . 2 WU YIBING . . 3 ELETSKY ALEX . . 4 SUKUMARAN DINESH . . 5 PARISH DAVID . . 6 CHEN CHEN . . 7 NWOSU CHIOMA . . 8 MAGLAQUI MELISSA . . 9 XIAO RONG . . 10 LIU JINFENG . . 11 BARAN MICHEAL . . 12 G.V.T. SWAPNA . . 13 ACTON THOMAS . . 14 ROST BURKHARD . . 15 GAETANO MONTELIONE . . 16 SZYPERSKI THOMAS . . stop_ _Journal_abbreviation . _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 'NMR Structure of protein Q60C73_METCA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label chain1 $entity chain2 $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 'protein Q60C73_METCA' _Molecular_mass 16520.779 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 142 _Mol_residue_sequence ; MSEGAEELKAKLKKLNAQAT ALKMDLHDLAEDLPTGWNRI MEVAEKTYEAYRQLDEFRKS TASLEHHHHHHMSEGAEELK AKLKKLNAQATALKMDLHDL AEDLPTGWNRIMEVAEKTYE AYRQLDEFRKSTASLEHHHH HH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLU 4 GLY 5 ALA 6 GLU 7 GLU 8 LEU 9 LYS 10 ALA 11 LYS 12 LEU 13 LYS 14 LYS 15 LEU 16 ASN 17 ALA 18 GLN 19 ALA 20 THR 21 ALA 22 LEU 23 LYS 24 MET 25 ASP 26 LEU 27 HIS 28 ASP 29 LEU 30 ALA 31 GLU 32 ASP 33 LEU 34 PRO 35 THR 36 GLY 37 TRP 38 ASN 39 ARG 40 ILE 41 MET 42 GLU 43 VAL 44 ALA 45 GLU 46 LYS 47 THR 48 TYR 49 GLU 50 ALA 51 TYR 52 ARG 53 GLN 54 LEU 55 ASP 56 GLU 57 PHE 58 ARG 59 LYS 60 SER 61 THR 62 ALA 63 SER 64 LEU 65 GLU 66 HIS 67 HIS 68 HIS 69 HIS 70 HIS 71 HIS 72 MET 73 SER 74 GLU 75 GLY 76 ALA 77 GLU 78 GLU 79 LEU 80 LYS 81 ALA 82 LYS 83 LEU 84 LYS 85 LYS 86 LEU 87 ASN 88 ALA 89 GLN 90 ALA 91 THR 92 ALA 93 LEU 94 LYS 95 MET 96 ASP 97 LEU 98 HIS 99 ASP 100 LEU 101 ALA 102 GLU 103 ASP 104 LEU 105 PRO 106 THR 107 GLY 108 TRP 109 ASN 110 ARG 111 ILE 112 MET 113 GLU 114 VAL 115 ALA 116 GLU 117 LYS 118 THR 119 TYR 120 GLU 121 ALA 122 TYR 123 ARG 124 GLN 125 LEU 126 ASP 127 GLU 128 PHE 129 ARG 130 LYS 131 SER 132 THR 133 ALA 134 SER 135 LEU 136 GLU 137 HIS 138 HIS 139 HIS 140 HIS 141 HIS 142 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-06-12 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 2JS5 "Nmr Structure Of Protein Q60c73_metca. Northeast Structural Genomics Consortium Target Mcr1" 50.00 71 100.00 100.00 1.49e-41 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 . 1076 Bacteria . Methylococcus Capsulatus 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' . E. "coli - cell free" . pet22 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 1.0 mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.0 mM '[U-50% 13C; U-50% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' 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_ ######################### # 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_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH_COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH COSY' _Sample_label $sample_1 save_ save_4,3D_GFT_HABCABCONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D GFT HABCABCONH' _Sample_label $sample_1 save_ save_3D_sim_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sim NOESY' _Sample_label $sample_1 save_ save_3D_giltered_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D giltered NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 4.5 . 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 . 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D sim NOESY' '4,3D GFT HABCABCONH' 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 chain1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER H H 8.290 0.000 1 2 2 2 SER HA H 4.200 0.000 1 3 2 2 SER HB2 H 4.012 0.000 2 4 2 2 SER HB3 H 4.013 0.000 2 5 2 2 SER CA C 57.317 0.000 1 6 2 2 SER CB C 63.022 0.000 1 7 2 2 SER N N 116.300 0.000 1 8 3 3 GLU H H 8.952 0.000 1 9 3 3 GLU HA H 4.384 0.000 1 10 3 3 GLU HB2 H 2.004 0.000 2 11 3 3 GLU HB3 H 2.099 0.005 2 12 3 3 GLU HG2 H 2.347 0.004 2 13 3 3 GLU HG3 H 2.347 0.003 2 14 3 3 GLU C C 176.595 0.000 1 15 3 3 GLU CA C 56.820 0.000 1 16 3 3 GLU CB C 30.122 0.000 1 17 3 3 GLU CG C 35.591 0.000 1 18 3 3 GLU N N 121.842 0.000 1 19 4 4 GLY H H 8.690 0.000 1 20 4 4 GLY HA2 H 4.062 0.000 2 21 4 4 GLY HA3 H 4.019 0.000 2 22 4 4 GLY C C 174.573 0.000 1 23 4 4 GLY CA C 45.414 0.000 1 24 4 4 GLY N N 110.421 0.000 1 25 5 5 ALA H H 8.415 0.000 1 26 5 5 ALA HA H 4.161 0.000 1 27 5 5 ALA HB H 1.479 0.004 1 28 5 5 ALA C C 179.973 0.000 1 29 5 5 ALA CA C 54.650 0.000 1 30 5 5 ALA CB C 18.876 0.000 1 31 5 5 ALA N N 123.558 0.000 1 32 6 6 GLU H H 8.656 0.000 1 33 6 6 GLU HA H 4.088 0.000 1 34 6 6 GLU HB2 H 2.082 0.000 2 35 6 6 GLU HB3 H 2.082 0.000 2 36 6 6 GLU HG2 H 2.377 0.000 2 37 6 6 GLU HG3 H 2.395 0.000 2 38 6 6 GLU C C 178.956 0.000 1 39 6 6 GLU CA C 58.880 0.000 1 40 6 6 GLU CB C 28.794 0.000 1 41 6 6 GLU CG C 36.010 0.000 1 42 6 6 GLU N N 118.172 0.000 1 43 7 7 GLU H H 8.323 0.000 1 44 7 7 GLU HA H 4.165 0.000 1 45 7 7 GLU HB2 H 2.089 0.000 2 46 7 7 GLU HB3 H 2.177 0.000 2 47 7 7 GLU HG2 H 2.390 0.000 2 48 7 7 GLU HG3 H 2.388 0.000 2 49 7 7 GLU C C 179.073 0.000 1 50 7 7 GLU CA C 59.115 0.000 1 51 7 7 GLU CB C 28.843 0.000 1 52 7 7 GLU CG C 36.010 0.000 1 53 7 7 GLU N N 121.446 0.000 1 54 8 8 LEU H H 8.045 0.000 1 55 8 8 LEU HA H 4.233 0.001 1 56 8 8 LEU HB2 H 1.689 0.002 2 57 8 8 LEU HB3 H 1.930 0.005 2 58 8 8 LEU HD1 H 0.945 0.004 2 59 8 8 LEU HD2 H 0.918 0.000 2 60 8 8 LEU HG H 1.803 0.006 1 61 8 8 LEU C C 179.073 0.000 1 62 8 8 LEU CA C 58.165 0.000 1 63 8 8 LEU CB C 41.718 0.000 1 64 8 8 LEU CD1 C 23.524 0.000 1 65 8 8 LEU CD2 C 25.324 0.000 1 66 8 8 LEU CG C 27.038 0.000 1 67 8 8 LEU N N 121.230 0.000 1 68 9 9 LYS H H 8.005 0.000 1 69 9 9 LYS HA H 4.007 0.000 1 70 9 9 LYS HB2 H 1.906 0.000 2 71 9 9 LYS HB3 H 1.906 0.000 2 72 9 9 LYS HD2 H 1.686 0.000 2 73 9 9 LYS HD3 H 1.709 0.000 2 74 9 9 LYS HE2 H 2.960 0.000 2 75 9 9 LYS HE3 H 2.975 0.000 2 76 9 9 LYS HG2 H 1.401 0.000 2 77 9 9 LYS HG3 H 1.569 0.000 2 78 9 9 LYS C C 179.249 0.000 1 79 9 9 LYS CA C 59.594 0.000 1 80 9 9 LYS CB C 32.347 0.000 1 81 9 9 LYS CD C 29.274 0.000 1 82 9 9 LYS CE C 41.940 0.000 1 83 9 9 LYS CG C 24.910 0.000 1 84 9 9 LYS N N 119.039 0.000 1 85 10 10 ALA H H 7.934 0.000 1 86 10 10 ALA HA H 4.125 0.000 1 87 10 10 ALA HB H 1.506 0.000 1 88 10 10 ALA C C 180.488 0.000 1 89 10 10 ALA CA C 54.833 0.000 1 90 10 10 ALA CB C 17.905 0.000 1 91 10 10 ALA N N 121.994 0.000 1 92 11 11 LYS H H 8.022 0.000 1 93 11 11 LYS HA H 3.934 0.000 1 94 11 11 LYS HB2 H 1.847 0.000 2 95 11 11 LYS HB3 H 1.733 0.000 2 96 11 11 LYS HD2 H 1.578 0.000 2 97 11 11 LYS HD3 H 1.559 0.000 2 98 11 11 LYS HE2 H 2.680 0.003 2 99 11 11 LYS HE3 H 2.786 0.001 2 100 11 11 LYS HG2 H 0.959 0.000 2 101 11 11 LYS HG3 H 1.246 0.000 2 102 11 11 LYS C C 178.185 0.000 1 103 11 11 LYS CA C 59.349 0.000 1 104 11 11 LYS CB C 32.041 0.000 1 105 11 11 LYS CD C 29.305 0.000 1 106 11 11 LYS CE C 41.876 0.000 1 107 11 11 LYS CG C 25.030 0.000 1 108 11 11 LYS N N 120.945 0.000 1 109 12 12 LEU H H 8.122 0.000 1 110 12 12 LEU HA H 3.681 0.005 1 111 12 12 LEU HB2 H 1.709 0.000 2 112 12 12 LEU HB3 H 1.874 0.000 2 113 12 12 LEU HD1 H 0.897 0.005 2 114 12 12 LEU HD2 H 0.958 0.000 2 115 12 12 LEU HG H 1.620 0.005 1 116 12 12 LEU C C 178.512 0.000 1 117 12 12 LEU CA C 58.070 0.000 1 118 12 12 LEU CB C 41.416 0.000 1 119 12 12 LEU CD1 C 23.521 0.000 1 120 12 12 LEU CD2 C 25.272 0.000 1 121 12 12 LEU CG C 26.770 0.000 1 122 12 12 LEU N N 120.126 0.000 1 123 13 13 LYS H H 7.871 0.000 1 124 13 13 LYS HA H 4.010 0.003 1 125 13 13 LYS HB2 H 1.920 0.000 2 126 13 13 LYS HB3 H 1.920 0.000 2 127 13 13 LYS HD2 H 1.689 0.000 2 128 13 13 LYS HD3 H 1.690 0.000 2 129 13 13 LYS HE2 H 2.968 0.000 2 130 13 13 LYS HE3 H 2.968 0.000 2 131 13 13 LYS HG2 H 1.411 0.000 2 132 13 13 LYS HG3 H 1.564 0.000 2 133 13 13 LYS C C 179.564 0.000 1 134 13 13 LYS CA C 59.694 0.000 1 135 13 13 LYS CB C 32.262 0.000 1 136 13 13 LYS CD C 29.413 0.000 1 137 13 13 LYS CE C 41.993 0.000 1 138 13 13 LYS CG C 25.155 0.000 1 139 13 13 LYS N N 118.718 0.000 1 140 14 14 LYS H H 7.686 0.000 1 141 14 14 LYS HA H 4.081 0.000 1 142 14 14 LYS HB2 H 1.862 0.000 2 143 14 14 LYS HB3 H 1.885 0.000 2 144 14 14 LYS HD2 H 1.620 0.000 2 145 14 14 LYS HD3 H 1.626 0.000 2 146 14 14 LYS HE2 H 2.910 0.000 2 147 14 14 LYS HE3 H 2.906 0.000 2 148 14 14 LYS HG2 H 1.319 0.000 2 149 14 14 LYS HG3 H 1.497 0.000 2 150 14 14 LYS C C 179.097 0.000 1 151 14 14 LYS CA C 59.473 0.000 1 152 14 14 LYS CB C 32.352 0.000 1 153 14 14 LYS CD C 29.255 0.000 1 154 14 14 LYS CE C 41.950 0.000 1 155 14 14 LYS CG C 24.878 0.000 1 156 14 14 LYS N N 120.691 0.000 1 157 15 15 LEU H H 8.435 0.000 1 158 15 15 LEU HA H 3.999 0.001 1 159 15 15 LEU HB2 H 1.231 0.000 2 160 15 15 LEU HB3 H 1.725 0.000 2 161 15 15 LEU HD1 H 0.702 0.002 2 162 15 15 LEU HD2 H 0.445 0.006 2 163 15 15 LEU HG H 1.606 0.000 1 164 15 15 LEU C C 180.967 0.000 1 165 15 15 LEU CA C 57.625 0.000 1 166 15 15 LEU CB C 42.536 0.000 1 167 15 15 LEU CD1 C 22.569 0.000 1 168 15 15 LEU CD2 C 26.325 0.000 1 169 15 15 LEU CG C 26.592 0.000 1 170 15 15 LEU N N 119.779 0.000 1 171 16 16 ASN H H 8.802 0.000 1 172 16 16 ASN HA H 4.366 0.000 1 173 16 16 ASN HB2 H 2.747 0.000 2 174 16 16 ASN HB3 H 2.748 0.002 2 175 16 16 ASN HD21 H 7.405 0.007 2 176 16 16 ASN HD22 H 6.797 0.004 2 177 16 16 ASN C C 177.682 0.000 1 178 16 16 ASN CA C 56.650 0.000 1 179 16 16 ASN CB C 38.947 0.000 1 180 16 16 ASN N N 119.412 0.000 1 181 16 16 ASN ND2 N 112.467 0.000 1 182 17 17 ALA H H 8.275 0.000 1 183 17 17 ALA HA H 4.104 0.000 1 184 17 17 ALA HB H 1.530 0.000 1 185 17 17 ALA C C 180.803 0.000 1 186 17 17 ALA CA C 55.138 0.000 1 187 17 17 ALA CB C 17.769 0.000 1 188 17 17 ALA N N 124.300 0.000 1 189 18 18 GLN H H 8.162 0.000 1 190 18 18 GLN HA H 4.098 0.000 1 191 18 18 GLN HB2 H 1.987 0.000 2 192 18 18 GLN HB3 H 2.095 0.000 2 193 18 18 GLN HE21 H 7.497 0.000 2 194 18 18 GLN HE22 H 6.855 0.000 2 195 18 18 GLN HG2 H 2.346 0.008 2 196 18 18 GLN HG3 H 2.429 0.000 2 197 18 18 GLN C C 178.068 0.000 1 198 18 18 GLN CA C 58.715 0.000 1 199 18 18 GLN CB C 28.783 0.000 1 200 18 18 GLN CG C 34.148 0.000 1 201 18 18 GLN N N 118.639 0.000 1 202 18 18 GLN NE2 N 110.926 0.000 1 203 19 19 ALA H H 7.641 0.000 1 204 19 19 ALA HA H 3.619 0.000 1 205 19 19 ALA HB H 0.473 0.000 1 206 19 19 ALA C C 177.752 0.000 1 207 19 19 ALA CA C 55.383 0.000 1 208 19 19 ALA CB C 16.022 0.000 1 209 19 19 ALA N N 121.007 0.000 1 210 20 20 THR H H 8.208 0.000 1 211 20 20 THR HA H 3.862 0.002 1 212 20 20 THR HB H 4.195 0.000 1 213 20 20 THR HG2 H 1.259 0.000 1 214 20 20 THR C C 175.800 0.000 1 215 20 20 THR CA C 66.631 0.000 1 216 20 20 THR CB C 68.846 0.000 1 217 20 20 THR CG2 C 21.727 0.000 1 218 20 20 THR N N 113.189 0.000 1 219 21 21 ALA H H 7.808 0.000 1 220 21 21 ALA HA H 4.150 0.007 1 221 21 21 ALA HB H 1.479 0.005 1 222 21 21 ALA C C 180.464 0.000 1 223 21 21 ALA CA C 55.233 0.000 1 224 21 21 ALA CB C 17.680 0.000 1 225 21 21 ALA N N 123.546 0.000 1 226 22 22 LEU H H 7.539 0.000 1 227 22 22 LEU HA H 4.224 0.001 1 228 22 22 LEU HB2 H 2.174 0.006 2 229 22 22 LEU HB3 H 1.780 0.001 2 230 22 22 LEU HD1 H 0.989 0.002 2 231 22 22 LEU HD2 H 0.839 0.004 2 232 22 22 LEU HG H 1.700 0.000 1 233 22 22 LEU C C 178.197 0.000 1 234 22 22 LEU CA C 58.023 0.000 1 235 22 22 LEU CB C 40.737 0.000 1 236 22 22 LEU CD1 C 23.092 0.000 1 237 22 22 LEU CD2 C 26.720 0.000 1 238 22 22 LEU CG C 28.230 0.000 1 239 22 22 LEU N N 120.853 0.000 1 240 23 23 LYS H H 8.843 0.003 1 241 23 23 LYS HA H 3.891 0.001 1 242 23 23 LYS HB2 H 2.348 0.004 2 243 23 23 LYS HB3 H 2.702 0.000 2 244 23 23 LYS HD2 H 1.610 0.000 2 245 23 23 LYS HD3 H 1.610 0.000 2 246 23 23 LYS HE2 H 2.963 0.000 2 247 23 23 LYS HE3 H 2.962 0.000 2 248 23 23 LYS HG2 H 1.752 0.000 2 249 23 23 LYS HG3 H 1.396 0.000 2 250 23 23 LYS C C 178.536 0.000 1 251 23 23 LYS CA C 60.323 0.000 1 252 23 23 LYS CB C 32.220 0.000 1 253 23 23 LYS CD C 29.264 0.000 1 254 23 23 LYS CE C 41.780 0.000 1 255 23 23 LYS CG C 24.910 0.000 1 256 23 23 LYS N N 123.031 0.000 1 257 24 24 MET H H 7.705 0.000 1 258 24 24 MET HA H 4.310 0.003 1 259 24 24 MET HB2 H 2.250 0.000 2 260 24 24 MET HB3 H 2.277 0.000 2 261 24 24 MET HG2 H 2.768 0.000 2 262 24 24 MET HG3 H 2.698 0.000 2 263 24 24 MET C C 179.073 0.000 1 264 24 24 MET CA C 57.738 0.000 1 265 24 24 MET CB C 30.593 0.000 1 266 24 24 MET CG C 31.737 0.000 1 267 24 24 MET N N 116.748 0.000 1 268 25 25 ASP H H 8.064 0.000 1 269 25 25 ASP HA H 4.479 0.000 1 270 25 25 ASP HB2 H 3.079 0.000 2 271 25 25 ASP HB3 H 2.718 0.000 2 272 25 25 ASP C C 179.295 0.000 1 273 25 25 ASP CA C 58.335 0.000 1 274 25 25 ASP CB C 39.150 0.000 1 275 25 25 ASP N N 121.088 0.000 1 276 26 26 LEU H H 9.092 0.000 1 277 26 26 LEU HA H 4.069 0.002 1 278 26 26 LEU HB2 H 2.108 0.000 2 279 26 26 LEU HB3 H 1.707 0.005 2 280 26 26 LEU HD1 H 0.990 0.005 2 281 26 26 LEU HD2 H 0.986 0.001 2 282 26 26 LEU HG H 1.460 0.004 1 283 26 26 LEU C C 177.554 0.000 1 284 26 26 LEU CA C 57.961 0.000 1 285 26 26 LEU CB C 42.007 0.000 1 286 26 26 LEU CD1 C 22.576 0.000 1 287 26 26 LEU CD2 C 25.888 0.000 1 288 26 26 LEU CG C 26.770 0.000 1 289 26 26 LEU N N 123.129 0.000 1 290 27 27 HIS H H 8.806 0.001 1 291 27 27 HIS HA H 3.820 0.000 1 292 27 27 HIS HB2 H 3.275 0.001 2 293 27 27 HIS HB3 H 3.647 0.000 2 294 27 27 HIS HD2 H 7.062 0.002 1 295 27 27 HIS HE1 H 8.080 0.000 1 296 27 27 HIS C C 176.326 0.000 1 297 27 27 HIS CA C 60.462 0.000 1 298 27 27 HIS CB C 28.202 0.000 1 299 27 27 HIS CD2 C 119.840 0.000 1 300 27 27 HIS CE1 C 136.050 0.000 1 301 27 27 HIS N N 118.581 0.000 1 302 28 28 ASP H H 9.024 0.000 1 303 28 28 ASP HA H 4.287 0.000 1 304 28 28 ASP HB2 H 2.788 0.000 2 305 28 28 ASP HB3 H 2.894 0.000 2 306 28 28 ASP C C 177.928 0.000 1 307 28 28 ASP CA C 56.789 0.000 1 308 28 28 ASP CB C 39.169 0.000 1 309 28 28 ASP N N 120.187 0.000 1 310 29 29 LEU H H 8.147 0.000 1 311 29 29 LEU HA H 4.118 0.005 1 312 29 29 LEU HB2 H 1.727 0.000 2 313 29 29 LEU HB3 H 1.952 0.000 2 314 29 29 LEU HD1 H 0.947 0.002 2 315 29 29 LEU HD2 H 0.841 0.003 2 316 29 29 LEU HG H 1.476 0.004 1 317 29 29 LEU C C 179.237 0.000 1 318 29 29 LEU CA C 57.931 0.000 1 319 29 29 LEU CB C 41.810 0.000 1 320 29 29 LEU CD1 C 24.080 0.000 1 321 29 29 LEU CD2 C 26.881 0.016 1 322 29 29 LEU CG C 27.214 0.000 1 323 29 29 LEU N N 121.454 0.000 1 324 30 30 ALA H H 8.347 0.000 1 325 30 30 ALA HA H 3.926 0.000 1 326 30 30 ALA HB H 1.477 0.000 1 327 30 30 ALA C C 178.921 0.000 1 328 30 30 ALA CA C 55.027 0.000 1 329 30 30 ALA CB C 17.013 0.000 1 330 30 30 ALA N N 118.598 0.000 1 331 31 31 GLU H H 7.746 0.000 1 332 31 31 GLU HA H 3.888 0.000 1 333 31 31 GLU HB2 H 2.081 0.003 2 334 31 31 GLU HB3 H 2.069 0.000 2 335 31 31 GLU HG2 H 2.321 0.000 2 336 31 31 GLU HG3 H 2.323 0.000 2 337 31 31 GLU C C 177.109 0.000 1 338 31 31 GLU CA C 58.584 0.000 1 339 31 31 GLU CB C 29.166 0.000 1 340 31 31 GLU CG C 34.645 0.000 1 341 31 31 GLU N N 114.050 0.000 1 342 32 32 ASP H H 7.376 0.003 1 343 32 32 ASP HA H 4.743 0.000 1 344 32 32 ASP HB2 H 2.899 0.006 2 345 32 32 ASP HB3 H 2.899 0.000 2 346 32 32 ASP C C 176.548 0.000 1 347 32 32 ASP CA C 53.889 0.000 1 348 32 32 ASP CB C 40.207 0.000 1 349 32 32 ASP N N 116.424 0.000 1 350 33 33 LEU H H 7.234 0.000 1 351 33 33 LEU HA H 4.016 0.000 1 352 33 33 LEU HB2 H 2.314 0.005 2 353 33 33 LEU HB3 H 1.588 0.000 2 354 33 33 LEU HD1 H 0.876 0.000 2 355 33 33 LEU HD2 H 0.415 0.000 2 356 33 33 LEU HG H 1.468 0.000 1 357 33 33 LEU CA C 54.702 0.000 1 358 33 33 LEU CB C 39.255 0.000 1 359 33 33 LEU CD1 C 25.466 0.000 1 360 33 33 LEU CD2 C 22.215 0.000 1 361 33 33 LEU CG C 26.770 0.000 1 362 33 33 LEU N N 119.935 0.000 1 363 34 34 PRO HA H 3.692 0.004 1 364 34 34 PRO HB2 H 2.529 0.000 2 365 34 34 PRO HB3 H 2.469 0.000 2 366 34 34 PRO HD2 H 3.782 0.000 2 367 34 34 PRO HD3 H 3.624 0.000 2 368 34 34 PRO HG2 H 1.978 0.000 2 369 34 34 PRO HG3 H 2.134 0.000 2 370 34 34 PRO C C 176.174 0.000 1 371 34 34 PRO CA C 63.493 0.000 1 372 34 34 PRO CB C 35.779 0.000 1 373 34 34 PRO CD C 50.965 0.000 1 374 34 34 PRO CG C 24.568 0.000 1 375 35 35 THR H H 8.479 0.003 1 376 35 35 THR HA H 4.049 0.000 1 377 35 35 THR HB H 4.064 0.000 1 378 35 35 THR HG2 H 1.209 0.000 1 379 35 35 THR C C 175.368 0.000 1 380 35 35 THR CA C 65.524 0.000 1 381 35 35 THR CB C 68.108 0.000 1 382 35 35 THR CG2 C 21.783 0.000 1 383 35 35 THR N N 124.322 0.000 1 384 36 36 GLY H H 9.021 0.007 1 385 36 36 GLY HA2 H 4.001 0.005 2 386 36 36 GLY HA3 H 3.631 0.008 2 387 36 36 GLY C C 176.373 0.000 1 388 36 36 GLY CA C 45.757 0.000 1 389 36 36 GLY N N 113.291 0.000 1 390 37 37 TRP H H 7.833 0.000 1 391 37 37 TRP HA H 3.934 0.002 1 392 37 37 TRP HB2 H 3.197 0.002 2 393 37 37 TRP HB3 H 2.895 0.000 2 394 37 37 TRP HD1 H 7.894 0.000 1 395 37 37 TRP HE1 H 10.239 0.000 1 396 37 37 TRP HE3 H 7.172 0.000 1 397 37 37 TRP HH2 H 7.270 0.000 1 398 37 37 TRP HZ2 H 7.420 0.000 1 399 37 37 TRP HZ3 H 6.680 0.000 1 400 37 37 TRP C C 176.502 0.000 1 401 37 37 TRP CA C 58.848 0.000 1 402 37 37 TRP CB C 27.224 0.000 1 403 37 37 TRP CD1 C 128.131 0.000 1 404 37 37 TRP CE3 C 120.380 0.000 1 405 37 37 TRP CH2 C 131.243 0.000 1 406 37 37 TRP CZ2 C 114.190 0.000 1 407 37 37 TRP CZ3 C 121.570 0.000 1 408 37 37 TRP N N 118.718 0.000 1 409 38 38 ASN H H 7.334 0.000 1 410 38 38 ASN HA H 3.907 0.000 1 411 38 38 ASN HB2 H 1.513 0.004 2 412 38 38 ASN HB3 H 2.317 0.006 2 413 38 38 ASN HD21 H 7.243 0.000 2 414 38 38 ASN HD22 H 6.434 0.000 2 415 38 38 ASN C C 176.280 0.000 1 416 38 38 ASN CA C 54.925 0.000 1 417 38 38 ASN CB C 36.509 0.000 1 418 38 38 ASN N N 115.668 0.000 1 419 38 38 ASN ND2 N 112.723 0.000 1 420 39 39 ARG H H 8.184 0.000 1 421 39 39 ARG HA H 4.529 0.000 1 422 39 39 ARG HB2 H 1.998 0.000 2 423 39 39 ARG HB3 H 1.836 0.009 2 424 39 39 ARG HD2 H 3.122 0.000 2 425 39 39 ARG HD3 H 3.176 0.004 2 426 39 39 ARG HG2 H 1.502 0.000 2 427 39 39 ARG HG3 H 1.491 0.000 2 428 39 39 ARG C C 176.361 0.000 1 429 39 39 ARG CA C 55.914 0.000 1 430 39 39 ARG CB C 30.952 0.000 1 431 39 39 ARG CD C 43.323 0.000 1 432 39 39 ARG CG C 27.632 0.000 1 433 39 39 ARG N N 118.718 0.000 1 434 40 40 ILE H H 7.631 0.001 1 435 40 40 ILE HA H 3.488 0.002 1 436 40 40 ILE HB H 1.881 0.000 1 437 40 40 ILE HD1 H 1.328 0.000 1 438 40 40 ILE HG12 H 2.177 0.004 2 439 40 40 ILE HG13 H 2.175 0.000 2 440 40 40 ILE HG2 H 1.077 0.000 1 441 40 40 ILE C C 176.876 0.000 1 442 40 40 ILE CA C 66.260 0.000 1 443 40 40 ILE CB C 40.072 0.000 1 444 40 40 ILE CD1 C 14.860 0.000 1 445 40 40 ILE CG1 C 30.799 0.000 1 446 40 40 ILE CG2 C 18.499 0.000 1 447 40 40 ILE N N 117.612 0.000 1 448 41 41 MET H H 7.958 0.000 1 449 41 41 MET HA H 4.377 0.000 1 450 41 41 MET HB2 H 2.325 0.002 2 451 41 41 MET HB3 H 1.671 0.001 2 452 41 41 MET HE H 1.939 0.000 1 453 41 41 MET HG2 H 2.070 0.000 2 454 41 41 MET HG3 H 1.917 0.000 2 455 41 41 MET C C 179.097 0.000 1 456 41 41 MET CA C 56.267 0.000 1 457 41 41 MET CB C 30.631 0.000 1 458 41 41 MET CE C 15.270 0.000 1 459 41 41 MET CG C 30.090 0.000 1 460 41 41 MET N N 112.427 0.000 1 461 42 42 GLU H H 7.879 0.000 1 462 42 42 GLU HA H 4.087 0.000 1 463 42 42 GLU HB2 H 2.060 0.000 2 464 42 42 GLU HB3 H 2.151 0.002 2 465 42 42 GLU HG2 H 2.225 0.000 2 466 42 42 GLU HG3 H 2.388 0.002 2 467 42 42 GLU C C 178.886 0.000 1 468 42 42 GLU CA C 59.214 0.000 1 469 42 42 GLU CB C 29.070 0.000 1 470 42 42 GLU CG C 35.318 0.000 1 471 42 42 GLU N N 121.679 0.000 1 472 43 43 VAL H H 7.824 0.000 1 473 43 43 VAL HA H 3.685 0.000 1 474 43 43 VAL HB H 1.874 0.000 1 475 43 43 VAL HG1 H 1.074 0.001 2 476 43 43 VAL HG2 H 0.884 0.005 2 477 43 43 VAL C C 179.588 0.000 1 478 43 43 VAL CA C 66.091 0.000 1 479 43 43 VAL CB C 32.103 0.000 1 480 43 43 VAL CG1 C 22.936 0.000 1 481 43 43 VAL CG2 C 20.896 0.000 1 482 43 43 VAL N N 118.465 0.000 1 483 44 44 ALA H H 9.084 0.003 1 484 44 44 ALA HA H 3.916 0.001 1 485 44 44 ALA HB H 1.461 0.001 1 486 44 44 ALA C C 178.150 0.000 1 487 44 44 ALA CA C 56.370 0.000 1 488 44 44 ALA CB C 18.910 0.014 1 489 44 44 ALA N N 124.158 0.000 1 490 45 45 GLU H H 8.565 0.000 1 491 45 45 GLU HA H 4.525 0.000 1 492 45 45 GLU HB2 H 2.175 0.000 2 493 45 45 GLU HB3 H 2.269 0.000 2 494 45 45 GLU HG2 H 2.576 0.000 2 495 45 45 GLU HG3 H 2.576 0.000 2 496 45 45 GLU C C 179.062 0.000 1 497 45 45 GLU CA C 59.904 0.000 1 498 45 45 GLU CB C 28.230 0.000 1 499 45 45 GLU CG C 34.297 0.000 1 500 45 45 GLU N N 117.461 0.000 1 501 46 46 LYS H H 7.497 0.000 1 502 46 46 LYS HA H 4.090 0.002 1 503 46 46 LYS HB2 H 1.972 0.003 2 504 46 46 LYS HB3 H 1.993 0.000 2 505 46 46 LYS HD2 H 1.725 0.000 2 506 46 46 LYS HD3 H 1.716 0.000 2 507 46 46 LYS HE2 H 2.974 0.000 2 508 46 46 LYS HE3 H 2.978 0.004 2 509 46 46 LYS HG2 H 1.587 0.000 2 510 46 46 LYS HG3 H 1.835 0.000 2 511 46 46 LYS C C 179.705 0.000 1 512 46 46 LYS CA C 59.705 0.000 1 513 46 46 LYS CB C 32.848 0.000 1 514 46 46 LYS CD C 29.377 0.000 1 515 46 46 LYS CE C 41.972 0.000 1 516 46 46 LYS CG C 25.720 0.000 1 517 46 46 LYS N N 117.666 0.000 1 518 47 47 THR H H 8.376 0.000 1 519 47 47 THR HA H 3.977 0.002 1 520 47 47 THR HB H 4.463 0.008 1 521 47 47 THR HG2 H 1.396 0.004 1 522 47 47 THR C C 175.531 0.000 1 523 47 47 THR CA C 68.209 0.000 1 524 47 47 THR CB C 68.188 0.000 1 525 47 47 THR CG2 C 21.567 0.000 1 526 47 47 THR N N 118.570 0.000 1 527 48 48 TYR H H 9.357 0.000 1 528 48 48 TYR HA H 4.388 0.000 1 529 48 48 TYR HB2 H 3.366 0.000 2 530 48 48 TYR HB3 H 3.105 0.000 2 531 48 48 TYR HD1 H 7.516 0.002 1 532 48 48 TYR HD2 H 7.516 0.002 1 533 48 48 TYR HE1 H 7.016 0.003 1 534 48 48 TYR HE2 H 7.016 0.003 1 535 48 48 TYR C C 176.490 0.000 1 536 48 48 TYR CA C 62.368 0.000 1 537 48 48 TYR CB C 38.788 0.000 1 538 48 48 TYR CD1 C 133.457 0.000 1 539 48 48 TYR CE1 C 118.343 0.000 1 540 48 48 TYR N N 122.434 0.000 1 541 49 49 GLU H H 8.574 0.000 1 542 49 49 GLU HA H 3.965 0.000 1 543 49 49 GLU HB2 H 2.204 0.004 2 544 49 49 GLU HB3 H 2.062 0.000 2 545 49 49 GLU HG2 H 2.567 0.000 2 546 49 49 GLU HG3 H 2.569 0.000 2 547 49 49 GLU C C 178.454 0.000 1 548 49 49 GLU CA C 58.584 0.000 1 549 49 49 GLU CB C 28.573 0.000 1 550 49 49 GLU CG C 35.045 0.000 1 551 49 49 GLU N N 117.597 0.000 1 552 50 50 ALA H H 7.882 0.000 1 553 50 50 ALA HA H 3.995 0.000 1 554 50 50 ALA HB H 1.348 0.006 1 555 50 50 ALA C C 181.481 0.000 1 556 50 50 ALA CA C 55.084 0.000 1 557 50 50 ALA CB C 18.230 0.000 1 558 50 50 ALA N N 121.232 0.000 1 559 51 51 TYR H H 8.052 0.000 1 560 51 51 TYR HA H 3.683 0.000 1 561 51 51 TYR HB2 H 2.643 0.001 2 562 51 51 TYR HB3 H 2.289 0.000 2 563 51 51 TYR HD1 H 7.316 0.001 1 564 51 51 TYR HD2 H 7.316 0.001 1 565 51 51 TYR HE1 H 6.610 0.005 1 566 51 51 TYR HE2 H 6.610 0.005 1 567 51 51 TYR C C 177.752 0.000 1 568 51 51 TYR CA C 63.994 0.000 1 569 51 51 TYR CB C 37.535 0.000 1 570 51 51 TYR CD1 C 132.301 0.000 1 571 51 51 TYR CE1 C 118.257 0.000 1 572 51 51 TYR N N 118.554 0.000 1 573 52 52 ARG H H 8.850 0.001 1 574 52 52 ARG HA H 3.106 0.000 1 575 52 52 ARG HB2 H 1.747 0.000 2 576 52 52 ARG HB3 H 1.490 0.001 2 577 52 52 ARG HD2 H 3.085 0.000 2 578 52 52 ARG HD3 H 3.436 0.000 2 579 52 52 ARG HG2 H 1.736 0.000 2 580 52 52 ARG HG3 H 1.302 0.000 2 581 52 52 ARG C C 178.758 0.000 1 582 52 52 ARG CA C 59.176 0.000 1 583 52 52 ARG CB C 26.428 0.000 1 584 52 52 ARG CD C 43.237 0.000 1 585 52 52 ARG CG C 29.565 0.000 1 586 52 52 ARG N N 125.456 0.000 1 587 53 53 GLN H H 8.273 0.000 1 588 53 53 GLN HA H 3.892 0.000 1 589 53 53 GLN HB2 H 1.974 0.002 2 590 53 53 GLN HB3 H 2.063 0.004 2 591 53 53 GLN HE21 H 7.596 0.002 2 592 53 53 GLN HE22 H 6.777 0.004 2 593 53 53 GLN HG2 H 2.319 0.003 2 594 53 53 GLN HG3 H 2.557 0.003 2 595 53 53 GLN C C 179.424 0.000 1 596 53 53 GLN CA C 58.987 0.000 1 597 53 53 GLN CB C 28.356 0.000 1 598 53 53 GLN CG C 34.459 0.000 1 599 53 53 GLN N N 118.049 0.000 1 600 53 53 GLN NE2 N 111.696 0.000 1 601 54 54 LEU H H 7.353 0.002 1 602 54 54 LEU HA H 3.998 0.004 1 603 54 54 LEU HB2 H 1.256 0.004 2 604 54 54 LEU HB3 H 1.727 0.001 2 605 54 54 LEU HD1 H 0.770 0.006 2 606 54 54 LEU HD2 H 0.767 0.002 2 607 54 54 LEU HG H 1.469 0.007 1 608 54 54 LEU C C 177.098 0.000 1 609 54 54 LEU CA C 58.178 0.000 1 610 54 54 LEU CB C 42.426 0.000 1 611 54 54 LEU CD1 C 25.941 0.000 1 612 54 54 LEU CD2 C 23.773 0.000 1 613 54 54 LEU CG C 27.008 0.000 1 614 54 54 LEU N N 120.745 0.000 1 615 55 55 ASP H H 7.703 0.000 1 616 55 55 ASP HA H 4.303 0.003 1 617 55 55 ASP HB2 H 2.376 0.000 2 618 55 55 ASP HB3 H 2.583 0.005 2 619 55 55 ASP C C 178.126 0.000 1 620 55 55 ASP CA C 57.969 0.000 1 621 55 55 ASP CB C 43.078 0.000 1 622 55 55 ASP N N 119.665 0.000 1 623 56 56 GLU H H 8.415 0.000 1 624 56 56 GLU HA H 3.955 0.000 1 625 56 56 GLU HB2 H 2.095 0.000 2 626 56 56 GLU HB3 H 2.099 0.000 2 627 56 56 GLU HG2 H 2.374 0.000 2 628 56 56 GLU HG3 H 2.472 0.000 2 629 56 56 GLU C C 179.307 0.000 1 630 56 56 GLU CA C 59.029 0.000 1 631 56 56 GLU CB C 29.136 0.000 1 632 56 56 GLU CG C 35.830 0.000 1 633 56 56 GLU N N 117.018 0.000 1 634 57 57 PHE H H 8.231 0.001 1 635 57 57 PHE HA H 4.266 0.000 1 636 57 57 PHE HB2 H 3.055 0.001 2 637 57 57 PHE HB3 H 3.193 0.000 2 638 57 57 PHE HD1 H 7.114 0.009 1 639 57 57 PHE HD2 H 7.114 0.009 1 640 57 57 PHE HE1 H 7.300 0.008 1 641 57 57 PHE HE2 H 7.300 0.008 1 642 57 57 PHE HZ H 7.324 0.002 1 643 57 57 PHE C C 178.769 0.000 1 644 57 57 PHE CA C 61.249 0.000 1 645 57 57 PHE CB C 39.449 0.000 1 646 57 57 PHE CD1 C 131.262 0.000 1 647 57 57 PHE CE1 C 131.200 0.000 1 648 57 57 PHE CZ C 130.012 0.000 1 649 57 57 PHE N N 120.833 0.000 1 650 58 58 ARG H H 8.540 0.000 1 651 58 58 ARG HA H 3.823 0.000 1 652 58 58 ARG HB2 H 2.064 0.000 2 653 58 58 ARG HB3 H 1.964 0.000 2 654 58 58 ARG HD2 H 3.260 0.000 2 655 58 58 ARG HD3 H 3.259 0.000 2 656 58 58 ARG HG2 H 1.655 0.000 2 657 58 58 ARG HG3 H 1.945 0.000 2 658 58 58 ARG C C 179.108 0.000 1 659 58 58 ARG CA C 59.764 0.000 1 660 58 58 ARG CB C 29.758 0.000 1 661 58 58 ARG CD C 43.420 0.000 1 662 58 58 ARG CG C 28.007 0.000 1 663 58 58 ARG N N 121.088 0.000 1 664 59 59 LYS H H 8.144 0.000 1 665 59 59 LYS HA H 4.074 0.000 1 666 59 59 LYS HB2 H 1.891 0.000 2 667 59 59 LYS HB3 H 1.895 0.000 2 668 59 59 LYS HD2 H 1.673 0.000 2 669 59 59 LYS HD3 H 1.689 0.000 2 670 59 59 LYS HE2 H 3.040 0.000 2 671 59 59 LYS HE3 H 3.032 0.000 2 672 59 59 LYS HG2 H 1.450 0.000 2 673 59 59 LYS HG3 H 1.449 0.000 2 674 59 59 LYS C C 178.933 0.000 1 675 59 59 LYS CA C 59.111 0.000 1 676 59 59 LYS CB C 32.386 0.000 1 677 59 59 LYS CD C 29.264 0.000 1 678 59 59 LYS CE C 42.033 0.000 1 679 59 59 LYS CG C 25.789 0.000 1 680 59 59 LYS N N 118.681 0.000 1 681 60 60 SER H H 8.081 0.000 1 682 60 60 SER HA H 4.317 0.000 1 683 60 60 SER HB2 H 3.917 0.000 2 684 60 60 SER HB3 H 3.916 0.004 2 685 60 60 SER C C 176.069 0.000 1 686 60 60 SER CA C 60.412 0.000 1 687 60 60 SER CB C 63.303 0.000 1 688 60 60 SER N N 115.192 0.000 1 689 61 61 THR H H 7.727 0.000 1 690 61 61 THR HA H 4.092 0.000 1 691 61 61 THR HB H 4.119 0.000 1 692 61 61 THR HG2 H 0.915 0.004 1 693 61 61 THR C C 175.485 0.000 1 694 61 61 THR CA C 63.354 0.000 1 695 61 61 THR CB C 69.070 0.000 1 696 61 61 THR CG2 C 21.644 0.000 1 697 61 61 THR N N 114.048 0.000 1 698 62 62 ALA H H 7.724 0.000 1 699 62 62 ALA HA H 4.237 0.000 1 700 62 62 ALA HB H 1.441 0.007 1 701 62 62 ALA C C 178.805 0.000 1 702 62 62 ALA CA C 53.841 0.000 1 703 62 62 ALA CB C 18.569 0.000 1 704 62 62 ALA N N 125.138 0.000 1 705 63 63 SER H H 7.988 0.000 1 706 63 63 SER HA H 4.330 0.000 1 707 63 63 SER HB2 H 3.913 0.001 2 708 63 63 SER HB3 H 3.920 0.000 2 709 63 63 SER C C 175.274 0.000 1 710 63 63 SER CA C 59.288 0.000 1 711 63 63 SER CB C 63.366 0.018 1 712 63 63 SER N N 113.093 0.000 1 713 64 64 LEU H H 7.970 0.000 1 714 64 64 LEU HA H 4.206 0.000 1 715 64 64 LEU HB2 H 1.685 0.000 2 716 64 64 LEU HB3 H 1.557 0.000 2 717 64 64 LEU HD1 H 0.840 0.000 2 718 64 64 LEU HD2 H 0.845 0.000 2 719 64 64 LEU HG H 1.638 0.000 1 720 64 64 LEU C C 177.811 0.000 1 721 64 64 LEU CA C 55.724 0.000 1 722 64 64 LEU CB C 42.014 0.000 1 723 64 64 LEU CD1 C 23.031 0.000 1 724 64 64 LEU CD2 C 23.368 0.000 1 725 64 64 LEU CG C 26.770 0.000 1 726 64 64 LEU N N 123.014 0.000 1 727 65 65 GLU H H 7.979 0.000 1 728 65 65 GLU HA H 4.144 0.000 1 729 65 65 GLU HB2 H 1.910 0.002 2 730 65 65 GLU HB3 H 1.906 0.000 2 731 65 65 GLU HG2 H 2.267 0.000 2 732 65 65 GLU HG3 H 2.193 0.000 2 733 65 65 GLU C C 176.572 0.000 1 734 65 65 GLU CA C 56.689 0.000 1 735 65 65 GLU CB C 29.812 0.000 1 736 65 65 GLU CG C 36.010 0.000 1 737 65 65 GLU N N 119.773 0.000 1 738 66 66 HIS H H 8.298 0.000 1 739 66 66 HIS HA H 4.633 0.000 1 740 66 66 HIS HB2 H 3.105 0.000 2 741 66 66 HIS HB3 H 3.214 0.000 2 742 66 66 HIS HD2 H 7.252 0.000 1 743 66 66 HIS HE1 H 8.080 0.000 1 744 66 66 HIS C C 174.620 0.000 1 745 66 66 HIS CA C 55.316 0.000 1 746 66 66 HIS CB C 28.546 0.000 1 747 66 66 HIS CD2 C 119.840 0.000 1 748 66 66 HIS CE1 C 136.050 0.000 1 749 66 66 HIS N N 118.204 0.000 1 750 67 67 HIS H H 8.422 0.000 1 751 67 67 HIS HA H 4.762 0.000 1 752 67 67 HIS HB2 H 3.091 0.000 2 753 67 67 HIS HB3 H 3.078 0.000 2 754 67 67 HIS HD2 H 7.080 0.000 1 755 67 67 HIS HE1 H 8.080 0.000 1 756 67 67 HIS C C 174.339 0.000 1 757 67 67 HIS CA C 55.412 0.000 1 758 67 67 HIS CB C 28.788 0.000 1 759 67 67 HIS CD2 C 119.840 0.000 1 760 67 67 HIS CE1 C 136.050 0.000 1 761 67 67 HIS N N 118.585 0.000 1 762 68 68 HIS H H 8.566 0.000 1 763 68 68 HIS HA H 4.594 0.000 1 764 68 68 HIS HB2 H 3.104 0.000 2 765 68 68 HIS HB3 H 3.091 0.000 2 766 68 68 HIS HD2 H 7.080 0.000 1 767 68 68 HIS HE1 H 8.080 0.000 1 768 68 68 HIS C C 174.035 0.000 1 769 68 68 HIS CA C 55.101 0.000 1 770 68 68 HIS CB C 29.017 0.000 1 771 68 68 HIS CD2 C 119.840 0.000 1 772 68 68 HIS CE1 C 136.050 0.000 1 773 68 68 HIS N N 119.359 0.000 1 774 69 69 HIS H H 8.563 0.000 1 775 69 69 HIS HA H 4.607 0.000 1 776 69 69 HIS HB2 H 3.104 0.000 2 777 69 69 HIS HB3 H 3.091 0.000 2 778 69 69 HIS HD2 H 7.080 0.000 1 779 69 69 HIS HE1 H 8.080 0.000 1 780 69 69 HIS C C 174.246 0.000 1 781 69 69 HIS CA C 55.440 0.000 1 782 69 69 HIS CB C 29.233 0.000 1 783 69 69 HIS CD2 C 119.840 0.000 1 784 69 69 HIS CE1 C 136.050 0.000 1 785 69 69 HIS N N 120.532 0.000 1 786 70 70 HIS H H 8.646 0.000 1 stop_ save_