data_30154 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Aquifex aeolicus Aq1974 ; _BMRB_accession_number 30154 _BMRB_flat_file_name bmr30154.str _Entry_type original _Submission_date 2016-08-11 _Accession_date 2016-08-11 _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 Sachleben J. R. . 2 Gawlak G. . . 3 Hoey R. J. . 4 Liu G. . . 5 Joachimiak A. . . 6 Montelione G. T. . 7 Koide S. . . 8 'Northeast Structural Genomics Consortium (NESG)' NESG . . 9 'Midwest Center for Structural Genomics (MCSG)' MCSG . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 509 "13C chemical shifts" 385 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-22 update BMRB 'update entry citation' 2016-09-23 original author 'original release' stop_ _Original_release_date 2016-09-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Aromatic Claw: A new fold with high aromatic content that evades structural prediciton ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27750371 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sachleben Joseph R. . 2 Adhikari Aashish N. . 3 Gawlak Grzegorz . . 4 Hoey Robert J. . 5 Liu Gaohua . . 6 Joachimiak Andrzej . . 7 Montelione Gaetano T. . 8 Sosnick Tobin R. . 9 Koide Shohei . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science : a publication of the Protein Society' _Journal_volume 26 _Journal_issue 2 _Journal_ISSN 1469-896X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 208 _Page_last 217 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Uncharacterized protein aq_1974' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 10415.744 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; GSEEKEEKKVRELTPQELEL FKRAMGITPHNYWQWASRTN NFKLLTDGEWVWVEGYEEHI GKQLPLNQARAWSWEFIKNR LKELNL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 29 GLY 2 30 SER 3 31 GLU 4 32 GLU 5 33 LYS 6 34 GLU 7 35 GLU 8 36 LYS 9 37 LYS 10 38 VAL 11 39 ARG 12 40 GLU 13 41 LEU 14 42 THR 15 43 PRO 16 44 GLN 17 45 GLU 18 46 LEU 19 47 GLU 20 48 LEU 21 49 PHE 22 50 LYS 23 51 ARG 24 52 ALA 25 53 MET 26 54 GLY 27 55 ILE 28 56 THR 29 57 PRO 30 58 HIS 31 59 ASN 32 60 TYR 33 61 TRP 34 62 GLN 35 63 TRP 36 64 ALA 37 65 SER 38 66 ARG 39 67 THR 40 68 ASN 41 69 ASN 42 70 PHE 43 71 LYS 44 72 LEU 45 73 LEU 46 74 THR 47 75 ASP 48 76 GLY 49 77 GLU 50 78 TRP 51 79 VAL 52 80 TRP 53 81 VAL 54 82 GLU 55 83 GLY 56 84 TYR 57 85 GLU 58 86 GLU 59 87 HIS 60 88 ILE 61 89 GLY 62 90 LYS 63 91 GLN 64 92 LEU 65 93 PRO 66 94 LEU 67 95 ASN 68 96 GLN 69 97 ALA 70 98 ARG 71 99 ALA 72 100 TRP 73 101 SER 74 102 TRP 75 103 GLU 76 104 PHE 77 105 ILE 78 106 LYS 79 107 ASN 80 108 ARG 81 109 LEU 82 110 LYS 83 111 GLU 84 112 LEU 85 113 ASN 86 114 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity_1 'Aquifex aeolicus' 224324 Bacteria . Aquifex aeolicus VF5 aq_1974 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . . plasmid PHFT1-Aq1974 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '332 uM [U-100% 13C; U-100% 15N] Aq_1974, 20 mM sodium phosphate, 150 mM sodium chloride, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 332 uM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CS-Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AvanceIII HD' _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_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _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' 180 . mM pH 7.4 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP C 13 'methyl protons' ppm 0.000 external indirect . . . 0.25144953 TSP H 1 'methyl protons' ppm 0.000 external direct . . . 1.0 TSP N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D HN(CA)CO' '3D C(CO)NH' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 32 4 GLU H H 8.340 0.020 1 2 32 4 GLU HA H 4.272 0.020 1 3 32 4 GLU HB2 H 2.083 0.020 2 4 32 4 GLU HB3 H 1.974 0.020 2 5 32 4 GLU HG2 H 2.270 0.020 1 6 32 4 GLU HG3 H 2.270 0.020 1 7 32 4 GLU C C 176.387 0.300 1 8 32 4 GLU CA C 56.858 0.300 1 9 32 4 GLU CB C 30.106 0.300 1 10 32 4 GLU CG C 36.198 0.300 1 11 32 4 GLU N N 121.770 0.300 1 12 33 5 LYS H H 8.244 0.020 1 13 33 5 LYS HA H 4.345 0.020 1 14 33 5 LYS HB2 H 1.881 0.020 2 15 33 5 LYS HB3 H 1.796 0.020 2 16 33 5 LYS HG2 H 1.447 0.020 2 17 33 5 LYS HG3 H 1.417 0.020 2 18 33 5 LYS HD2 H 1.700 0.020 2 19 33 5 LYS HD3 H 1.852 0.020 2 20 33 5 LYS HE2 H 3.004 0.020 1 21 33 5 LYS HE3 H 3.004 0.020 1 22 33 5 LYS C C 176.344 0.300 1 23 33 5 LYS CA C 56.067 0.300 1 24 33 5 LYS CB C 33.203 0.300 1 25 33 5 LYS CG C 24.547 0.300 1 26 33 5 LYS CD C 28.969 0.300 1 27 33 5 LYS CE C 41.981 0.300 1 28 33 5 LYS N N 122.091 0.300 1 29 34 6 GLU H H 8.355 0.020 1 30 34 6 GLU HA H 4.339 0.020 1 31 34 6 GLU HB2 H 2.075 0.020 2 32 34 6 GLU HB3 H 1.982 0.020 2 33 34 6 GLU HG2 H 2.300 0.020 2 34 34 6 GLU HG3 H 2.270 0.020 2 35 34 6 GLU C C 176.279 0.300 1 36 34 6 GLU CA C 56.133 0.300 1 37 34 6 GLU CB C 30.501 0.300 1 38 34 6 GLU CG C 36.113 0.300 1 39 34 6 GLU N N 122.320 0.300 1 40 35 7 GLU H H 8.434 0.020 1 41 35 7 GLU HA H 4.347 0.020 1 42 35 7 GLU HB2 H 2.075 0.020 2 43 35 7 GLU HB3 H 1.999 0.020 2 44 35 7 GLU HG2 H 2.285 0.020 1 45 35 7 GLU HG3 H 2.285 0.020 1 46 35 7 GLU CA C 56.462 0.300 1 47 35 7 GLU CB C 30.435 0.300 1 48 35 7 GLU CG C 36.113 0.300 1 49 35 7 GLU N N 122.961 0.300 1 50 36 8 LYS H H 8.439 0.020 1 51 36 8 LYS HA H 4.397 0.020 1 52 36 8 LYS HB2 H 1.925 0.020 1 53 36 8 LYS HB3 H 1.925 0.020 1 54 36 8 LYS C C 176.107 0.300 1 55 36 8 LYS CA C 56.528 0.300 1 56 36 8 LYS CB C 32.873 0.300 1 57 36 8 LYS N N 123.420 0.300 1 58 37 9 LYS HA H 4.493 0.020 1 59 37 9 LYS HB2 H 1.895 0.020 1 60 37 9 LYS HB3 H 1.895 0.020 1 61 37 9 LYS HG2 H 1.493 0.020 1 62 37 9 LYS HG3 H 1.493 0.020 1 63 37 9 LYS HD2 H 1.756 0.020 1 64 37 9 LYS HD3 H 1.756 0.020 1 65 37 9 LYS HE2 H 3.058 0.020 1 66 37 9 LYS HE3 H 3.058 0.020 1 67 37 9 LYS C C 175.632 0.300 1 68 37 9 LYS CA C 56.067 0.300 1 69 37 9 LYS CB C 33.269 0.300 1 70 37 9 LYS CG C 28.605 0.300 1 71 37 9 LYS CD C 24.731 0.300 1 72 37 9 LYS CE C 42.058 0.300 1 73 38 10 VAL H H 8.106 0.020 1 74 38 10 VAL HA H 4.626 0.020 1 75 38 10 VAL HB H 2.070 0.020 1 76 38 10 VAL HG1 H 1.275 0.020 2 77 38 10 VAL HG2 H 1.126 0.020 2 78 38 10 VAL C C 175.718 0.300 1 79 38 10 VAL CA C 62.459 0.300 1 80 38 10 VAL CB C 33.137 0.300 1 81 38 10 VAL CG1 C 22.042 0.300 1 82 38 10 VAL CG2 C 22.070 0.300 1 83 38 10 VAL N N 122.379 0.300 1 84 39 11 ARG H H 9.009 0.020 1 85 39 11 ARG HA H 4.957 0.020 1 86 39 11 ARG HB2 H 1.901 0.020 2 87 39 11 ARG HB3 H 1.789 0.020 2 88 39 11 ARG HG2 H 1.575 0.020 2 89 39 11 ARG HG3 H 1.498 0.020 2 90 39 11 ARG HD2 H 3.048 0.020 1 91 39 11 ARG HD3 H 3.048 0.020 1 92 39 11 ARG C C 174.336 0.300 1 93 39 11 ARG CA C 54.090 0.300 1 94 39 11 ARG CB C 33.071 0.300 1 95 39 11 ARG CG C 25.674 0.300 1 96 39 11 ARG CD C 43.173 0.300 1 97 39 11 ARG N N 123.328 0.300 1 98 40 12 GLU H H 8.379 0.020 1 99 40 12 GLU HA H 4.609 0.020 1 100 40 12 GLU HB2 H 2.244 0.020 2 101 40 12 GLU HB3 H 1.954 0.020 2 102 40 12 GLU HG2 H 2.351 0.020 1 103 40 12 GLU HG3 H 2.351 0.020 1 104 40 12 GLU C C 177.618 0.300 1 105 40 12 GLU CA C 56.528 0.300 1 106 40 12 GLU CB C 30.633 0.300 1 107 40 12 GLU CG C 37.127 0.300 1 108 40 12 GLU N N 118.231 0.300 1 109 41 13 LEU H H 8.146 0.020 1 110 41 13 LEU HA H 4.504 0.020 1 111 41 13 LEU HB2 H 1.918 0.020 2 112 41 13 LEU HB3 H 1.537 0.020 2 113 41 13 LEU HG H 1.828 0.020 1 114 41 13 LEU HD1 H 0.750 0.020 2 115 41 13 LEU HD2 H 0.733 0.020 2 116 41 13 LEU C C 178.611 0.300 1 117 41 13 LEU CA C 56.462 0.300 1 118 41 13 LEU CB C 41.509 0.300 1 119 41 13 LEU CG C 29.449 0.300 1 120 41 13 LEU CD1 C 25.145 0.300 1 121 41 13 LEU CD2 C 23.230 0.300 1 122 41 13 LEU N N 122.732 0.300 1 123 42 14 THR H H 9.198 0.020 1 124 42 14 THR HA H 4.666 0.020 1 125 42 14 THR HB H 4.647 0.020 1 126 42 14 THR HG2 H 1.326 0.020 1 127 42 14 THR C C 173.883 0.300 1 128 42 14 THR CA C 60.086 0.300 1 129 42 14 THR CB C 68.191 0.300 1 130 42 14 THR N N 114.255 0.300 1 131 43 15 PRO HA H 4.284 0.020 1 132 43 15 PRO HB2 H 2.422 0.020 2 133 43 15 PRO HB3 H 1.936 0.020 2 134 43 15 PRO HG2 H 2.057 0.020 1 135 43 15 PRO HG3 H 2.057 0.020 1 136 43 15 PRO HD2 H 3.832 0.020 2 137 43 15 PRO HD3 H 3.413 0.020 2 138 43 15 PRO C C 179.690 0.300 1 139 43 15 PRO CA C 65.885 0.300 1 140 43 15 PRO CB C 31.556 0.300 1 141 43 15 PRO CG C 28.076 0.300 1 142 43 15 PRO CD C 50.452 0.300 1 143 44 16 GLN H H 8.256 0.020 1 144 44 16 GLN HA H 4.036 0.020 1 145 44 16 GLN HB2 H 2.062 0.020 2 146 44 16 GLN HB3 H 1.941 0.020 2 147 44 16 GLN HG2 H 2.448 0.020 1 148 44 16 GLN HG3 H 2.448 0.020 1 149 44 16 GLN C C 179.237 0.300 1 150 44 16 GLN CA C 59.559 0.300 1 151 44 16 GLN CB C 27.866 0.300 1 152 44 16 GLN CG C 34.166 0.300 1 153 44 16 GLN N N 116.307 0.300 1 154 45 17 GLU H H 7.883 0.020 1 155 45 17 GLU HA H 3.922 0.020 1 156 45 17 GLU HB2 H 2.682 0.020 2 157 45 17 GLU HB3 H 2.109 0.020 2 158 45 17 GLU HG2 H 2.334 0.020 2 159 45 17 GLU HG3 H 2.035 0.020 2 160 45 17 GLU C C 178.827 0.300 1 161 45 17 GLU CA C 59.230 0.300 1 162 45 17 GLU CB C 30.567 0.300 1 163 45 17 GLU CG C 37.168 0.300 1 164 45 17 GLU N N 121.312 0.300 1 165 46 18 LEU H H 8.649 0.020 1 166 46 18 LEU HA H 4.041 0.020 1 167 46 18 LEU HB2 H 1.829 0.020 2 168 46 18 LEU HB3 H 1.555 0.020 2 169 46 18 LEU HG H 1.415 0.020 1 170 46 18 LEU HD1 H 0.861 0.020 2 171 46 18 LEU HD2 H 0.861 0.020 2 172 46 18 LEU C C 178.567 0.300 1 173 46 18 LEU CA C 57.846 0.300 1 174 46 18 LEU CB C 41.044 0.300 1 175 46 18 LEU CG C 27.390 0.300 1 176 46 18 LEU CD1 C 25.074 0.300 1 177 46 18 LEU CD2 C 23.444 0.300 1 178 46 18 LEU N N 120.441 0.300 1 179 47 19 GLU H H 7.795 0.020 1 180 47 19 GLU HA H 3.926 0.020 1 181 47 19 GLU HB2 H 2.066 0.020 1 182 47 19 GLU HB3 H 2.066 0.020 1 183 47 19 GLU HG2 H 2.276 0.020 1 184 47 19 GLU HG3 H 2.276 0.020 1 185 47 19 GLU C C 179.129 0.300 1 186 47 19 GLU CA C 59.493 0.300 1 187 47 19 GLU CB C 29.052 0.300 1 188 47 19 GLU CG C 35.710 0.300 1 189 47 19 GLU N N 118.750 0.300 1 190 48 20 LEU H H 7.723 0.020 1 191 48 20 LEU HA H 4.003 0.020 1 192 48 20 LEU HB2 H 2.119 0.020 2 193 48 20 LEU HB3 H 1.623 0.020 2 194 48 20 LEU HG H 1.901 0.020 1 195 48 20 LEU HD1 H 0.881 0.020 2 196 48 20 LEU HD2 H 0.859 0.020 2 197 48 20 LEU C C 178.136 0.300 1 198 48 20 LEU CA C 58.373 0.300 1 199 48 20 LEU CB C 41.703 0.300 1 200 48 20 LEU CG C 26.875 0.300 1 201 48 20 LEU CD1 C 25.331 0.300 1 202 48 20 LEU CD2 C 23.444 0.300 1 203 48 20 LEU N N 119.856 0.300 1 204 49 21 PHE H H 8.539 0.020 1 205 49 21 PHE HA H 3.539 0.020 1 206 49 21 PHE HB2 H 3.271 0.020 2 207 49 21 PHE HB3 H 2.743 0.020 2 208 49 21 PHE HD1 H 6.453 0.020 3 209 49 21 PHE HD2 H 6.453 0.020 3 210 49 21 PHE HE1 H 6.259 0.020 3 211 49 21 PHE HE2 H 6.259 0.020 3 212 49 21 PHE HZ H 5.769 0.020 1 213 49 21 PHE C C 176.128 0.300 1 214 49 21 PHE CA C 62.590 0.300 1 215 49 21 PHE CB C 39.331 0.300 1 216 49 21 PHE CD1 C 130.295 0.300 3 217 49 21 PHE CD2 C 130.295 0.300 3 218 49 21 PHE CE1 C 130.557 0.300 3 219 49 21 PHE CE2 C 130.557 0.300 3 220 49 21 PHE CZ C 129.396 0.300 1 221 49 21 PHE N N 119.456 0.300 1 222 50 22 LYS H H 8.370 0.020 1 223 50 22 LYS HA H 3.260 0.020 1 224 50 22 LYS HB2 H 1.798 0.020 2 225 50 22 LYS HB3 H 1.636 0.020 2 226 50 22 LYS HG2 H 0.938 0.020 1 227 50 22 LYS HG3 H 0.938 0.020 1 228 50 22 LYS HD2 H 1.384 0.020 1 229 50 22 LYS HD3 H 1.384 0.020 1 230 50 22 LYS HE2 H 2.200 0.020 2 231 50 22 LYS HE3 H 2.056 0.020 2 232 50 22 LYS C C 178.287 0.300 1 233 50 22 LYS CA C 59.955 0.300 1 234 50 22 LYS CB C 32.544 0.300 1 235 50 22 LYS CG C 26.275 0.300 1 236 50 22 LYS CD C 29.877 0.300 1 237 50 22 LYS CE C 41.457 0.300 1 238 50 22 LYS N N 116.445 0.300 1 239 51 23 ARG H H 7.827 0.020 1 240 51 23 ARG HA H 3.936 0.020 1 241 51 23 ARG HB2 H 1.791 0.020 2 242 51 23 ARG HB3 H 1.711 0.020 2 243 51 23 ARG HG2 H 1.508 0.020 1 244 51 23 ARG HG3 H 1.508 0.020 1 245 51 23 ARG HD2 H 3.109 0.020 1 246 51 23 ARG HD3 H 3.109 0.020 1 247 51 23 ARG C C 179.237 0.300 1 248 51 23 ARG CA C 58.637 0.300 1 249 51 23 ARG CB C 30.304 0.300 1 250 51 23 ARG CG C 27.304 0.300 1 251 51 23 ARG CD C 43.602 0.300 1 252 51 23 ARG N N 117.793 0.300 1 253 52 24 ALA H H 8.445 0.020 1 254 52 24 ALA HA H 3.553 0.020 1 255 52 24 ALA HB H 1.197 0.020 1 256 52 24 ALA C C 178.460 0.300 1 257 52 24 ALA CA C 54.815 0.300 1 258 52 24 ALA CB C 20.420 0.300 1 259 52 24 ALA N N 121.083 0.300 1 260 53 25 MET H H 7.357 0.020 1 261 53 25 MET HA H 4.064 0.020 1 262 53 25 MET HB2 H 0.884 0.020 2 263 53 25 MET HB3 H 0.569 0.020 2 264 53 25 MET HG2 H 1.170 0.020 1 265 53 25 MET HG3 H 1.170 0.020 1 266 53 25 MET HE H 1.182 0.020 1 267 53 25 MET C C 176.430 0.300 1 268 53 25 MET CA C 53.168 0.300 1 269 53 25 MET CB C 30.435 0.300 1 270 53 25 MET CG C 32.135 0.300 1 271 53 25 MET CE C 17.458 0.300 1 272 53 25 MET N N 110.557 0.300 1 273 54 26 GLY H H 7.365 0.020 1 274 54 26 GLY HA2 H 3.738 0.020 1 275 54 26 GLY HA3 H 3.738 0.020 1 276 54 26 GLY C C 174.595 0.300 1 277 54 26 GLY CA C 46.645 0.300 1 278 54 26 GLY N N 108.400 0.300 1 279 55 27 ILE H H 7.811 0.020 1 280 55 27 ILE HA H 4.159 0.020 1 281 55 27 ILE HB H 1.365 0.020 1 282 55 27 ILE HG12 H 0.665 0.020 2 283 55 27 ILE HG13 H 0.632 0.020 2 284 55 27 ILE HG2 H 0.810 0.020 1 285 55 27 ILE HD1 H 0.011 0.020 1 286 55 27 ILE C C 175.826 0.300 1 287 55 27 ILE CA C 62.459 0.300 1 288 55 27 ILE CB C 36.234 0.300 1 289 55 27 ILE CG1 C 26.618 0.300 1 290 55 27 ILE CG2 C 16.868 0.300 1 291 55 27 ILE CD1 C 13.932 0.300 1 292 55 27 ILE N N 120.881 0.300 1 293 56 28 THR H H 9.650 0.020 1 294 56 28 THR HA H 4.931 0.020 1 295 56 28 THR HB H 4.729 0.020 1 296 56 28 THR HG2 H 1.182 0.020 1 297 56 28 THR C C 173.451 0.300 1 298 56 28 THR CA C 59.296 0.300 1 299 56 28 THR CB C 70.311 0.300 1 300 56 28 THR CG2 C 20.265 0.300 1 301 56 28 THR N N 124.199 0.300 1 302 58 30 HIS HA H 4.630 0.020 1 303 58 30 HIS HB2 H 3.192 0.020 2 304 58 30 HIS HB3 H 3.016 0.020 2 305 58 30 HIS HD2 H 7.112 0.020 1 306 58 30 HIS C C 176.776 0.300 1 307 58 30 HIS CA C 58.044 0.300 1 308 58 30 HIS CB C 30.963 0.300 1 309 58 30 HIS CD2 C 119.402 0.300 1 310 59 31 ASN H H 7.727 0.020 1 311 59 31 ASN HA H 5.147 0.020 1 312 59 31 ASN HB2 H 3.500 0.020 2 313 59 31 ASN HB3 H 2.794 0.020 2 314 59 31 ASN C C 177.574 0.300 1 315 59 31 ASN CA C 52.048 0.300 1 316 59 31 ASN CB C 38.935 0.300 1 317 59 31 ASN N N 115.116 0.300 1 318 60 32 TYR H H 7.874 0.020 1 319 60 32 TYR HA H 3.876 0.020 1 320 60 32 TYR HB2 H 3.336 0.020 2 321 60 32 TYR HB3 H 2.706 0.020 2 322 60 32 TYR HD1 H 6.346 0.020 3 323 60 32 TYR HD2 H 6.346 0.020 3 324 60 32 TYR HE1 H 6.221 0.020 3 325 60 32 TYR HE2 H 6.221 0.020 3 326 60 32 TYR C C 177.143 0.300 1 327 60 32 TYR CA C 63.513 0.300 1 328 60 32 TYR CB C 39.067 0.300 1 329 60 32 TYR CD1 C 132.929 0.300 3 330 60 32 TYR CD2 C 132.929 0.300 3 331 60 32 TYR CE1 C 117.909 0.300 3 332 60 32 TYR CE2 C 117.909 0.300 3 333 60 32 TYR N N 121.999 0.300 1 334 61 33 TRP H H 8.573 0.020 1 335 61 33 TRP HA H 4.468 0.020 1 336 61 33 TRP HB2 H 3.477 0.020 2 337 61 33 TRP HB3 H 3.405 0.020 2 338 61 33 TRP HD1 H 7.624 0.020 1 339 61 33 TRP HE3 H 7.712 0.020 1 340 61 33 TRP HZ2 H 7.588 0.020 1 341 61 33 TRP HZ3 H 7.276 0.020 1 342 61 33 TRP HH2 H 7.352 0.020 1 343 61 33 TRP C C 179.086 0.300 1 344 61 33 TRP CA C 59.757 0.300 1 345 61 33 TRP CB C 27.866 0.300 1 346 61 33 TRP CD1 C 127.973 0.300 1 347 61 33 TRP CE3 C 121.369 0.300 1 348 61 33 TRP CZ2 C 114.672 0.300 1 349 61 33 TRP CZ3 C 122.070 0.300 1 350 61 33 TRP CH2 C 125.037 0.300 1 351 61 33 TRP N N 117.167 0.300 1 352 62 34 GLN H H 7.646 0.020 1 353 62 34 GLN HA H 3.889 0.020 1 354 62 34 GLN HB2 H 1.895 0.020 1 355 62 34 GLN HB3 H 1.895 0.020 1 356 62 34 GLN HG2 H 1.942 0.020 1 357 62 34 GLN HG3 H 1.942 0.020 1 358 62 34 GLN C C 179.301 0.300 1 359 62 34 GLN CA C 58.900 0.300 1 360 62 34 GLN CB C 28.063 0.300 1 361 62 34 GLN CG C 33.480 0.300 1 362 62 34 GLN N N 122.412 0.300 1 363 63 35 TRP H H 7.803 0.020 1 364 63 35 TRP HA H 3.967 0.020 1 365 63 35 TRP HB2 H 3.097 0.020 1 366 63 35 TRP HB3 H 3.097 0.020 1 367 63 35 TRP HD1 H 7.092 0.020 1 368 63 35 TRP HE1 H 10.007 0.020 1 369 63 35 TRP HE3 H 7.328 0.020 1 370 63 35 TRP HZ2 H 7.472 0.020 1 371 63 35 TRP HZ3 H 7.133 0.020 1 372 63 35 TRP HH2 H 6.944 0.020 1 373 63 35 TRP C C 179.323 0.300 1 374 63 35 TRP CA C 61.338 0.300 1 375 63 35 TRP CB C 29.447 0.300 1 376 63 35 TRP CD1 C 127.053 0.300 1 377 63 35 TRP CE3 C 118.610 0.300 1 378 63 35 TRP CZ2 C 115.650 0.300 1 379 63 35 TRP CZ3 C 124.874 0.300 1 380 63 35 TRP CH2 C 121.165 0.300 1 381 63 35 TRP N N 120.685 0.300 1 382 63 35 TRP NE1 N 128.614 0.300 1 383 64 36 ALA H H 9.405 0.020 1 384 64 36 ALA HA H 3.140 0.020 1 385 64 36 ALA HB H 1.401 0.020 1 386 64 36 ALA C C 179.625 0.300 1 387 64 36 ALA CA C 55.738 0.300 1 388 64 36 ALA CB C 17.587 0.300 1 389 64 36 ALA N N 126.215 0.300 1 390 65 37 SER H H 7.708 0.020 1 391 65 37 SER HA H 4.293 0.020 1 392 65 37 SER HB2 H 3.938 0.020 1 393 65 37 SER HB3 H 3.938 0.020 1 394 65 37 SER C C 177.359 0.300 1 395 65 37 SER CA C 61.207 0.300 1 396 65 37 SER CB C 62.459 0.300 1 397 65 37 SER N N 112.913 0.300 1 398 66 38 ARG H H 7.569 0.020 1 399 66 38 ARG HA H 4.026 0.020 1 400 66 38 ARG HB2 H 1.692 0.020 2 401 66 38 ARG HB3 H 1.611 0.020 2 402 66 38 ARG HG2 H 1.398 0.020 1 403 66 38 ARG HG3 H 1.398 0.020 1 404 66 38 ARG HD2 H 2.499 0.020 2 405 66 38 ARG HD3 H 2.324 0.020 2 406 66 38 ARG C C 176.279 0.300 1 407 66 38 ARG CA C 58.241 0.300 1 408 66 38 ARG CB C 31.424 0.300 1 409 66 38 ARG CG C 26.961 0.300 1 410 66 38 ARG CD C 43.298 0.300 1 411 66 38 ARG N N 119.568 0.300 1 412 67 39 THR H H 7.219 0.020 1 413 67 39 THR HA H 4.628 0.020 1 414 67 39 THR HB H 4.256 0.020 1 415 67 39 THR HG2 H 1.302 0.020 1 416 67 39 THR C C 172.933 0.300 1 417 67 39 THR CA C 59.889 0.300 1 418 67 39 THR CB C 69.907 0.300 1 419 67 39 THR N N 102.542 0.300 1 420 68 40 ASN H H 7.683 0.020 1 421 68 40 ASN HA H 4.419 0.020 1 422 68 40 ASN HB2 H 3.181 0.020 2 423 68 40 ASN HB3 H 2.873 0.020 2 424 68 40 ASN C C 174.790 0.300 1 425 68 40 ASN CA C 53.893 0.300 1 426 68 40 ASN CB C 36.102 0.300 1 427 68 40 ASN N N 119.752 0.300 1 428 69 41 ASN H H 9.491 0.020 1 429 69 41 ASN HA H 3.884 0.020 1 430 69 41 ASN HB2 H 3.232 0.020 2 431 69 41 ASN HB3 H 2.870 0.020 2 432 69 41 ASN C C 174.120 0.300 1 433 69 41 ASN CA C 54.024 0.300 1 434 69 41 ASN CB C 36.366 0.300 1 435 69 41 ASN N N 112.265 0.300 1 436 70 42 PHE H H 7.639 0.020 1 437 70 42 PHE HA H 3.230 0.020 1 438 70 42 PHE HB2 H 3.182 0.020 2 439 70 42 PHE HB3 H 3.106 0.020 2 440 70 42 PHE HD1 H 6.890 0.020 3 441 70 42 PHE HD2 H 6.890 0.020 3 442 70 42 PHE HE1 H 6.787 0.020 3 443 70 42 PHE HE2 H 6.787 0.020 3 444 70 42 PHE HZ H 6.642 0.020 1 445 70 42 PHE C C 174.747 0.300 1 446 70 42 PHE CA C 60.021 0.300 1 447 70 42 PHE CB C 35.114 0.300 1 448 70 42 PHE CD1 C 132.009 0.300 3 449 70 42 PHE CD2 C 132.009 0.300 3 450 70 42 PHE CE1 C 130.299 0.300 3 451 70 42 PHE CE2 C 130.299 0.300 3 452 70 42 PHE CZ C 127.795 0.300 1 453 70 42 PHE N N 113.274 0.300 1 454 71 43 LYS H H 8.106 0.020 1 455 71 43 LYS HA H 4.611 0.020 1 456 71 43 LYS HB2 H 2.144 0.020 2 457 71 43 LYS HB3 H 1.851 0.020 2 458 71 43 LYS HG2 H 1.539 0.020 1 459 71 43 LYS HG3 H 1.539 0.020 1 460 71 43 LYS HD2 H 1.787 0.020 1 461 71 43 LYS HD3 H 1.787 0.020 1 462 71 43 LYS HE2 H 3.072 0.020 1 463 71 43 LYS HE3 H 3.072 0.020 1 464 71 43 LYS C C 174.401 0.300 1 465 71 43 LYS CA C 55.079 0.300 1 466 71 43 LYS CB C 29.974 0.300 1 467 71 43 LYS CG C 25.074 0.300 1 468 71 43 LYS CD C 28.934 0.300 1 469 71 43 LYS CE C 42.316 0.300 1 470 71 43 LYS N N 125.023 0.300 1 471 72 44 LEU H H 7.281 0.020 1 472 72 44 LEU HA H 5.015 0.020 1 473 72 44 LEU HB2 H 1.462 0.020 2 474 72 44 LEU HB3 H 0.882 0.020 2 475 72 44 LEU HG H 1.136 0.020 1 476 72 44 LEU HD1 H 0.554 0.020 2 477 72 44 LEU HD2 H 0.073 0.020 2 478 72 44 LEU C C 176.107 0.300 1 479 72 44 LEU CA C 52.707 0.300 1 480 72 44 LEU CB C 45.195 0.300 1 481 72 44 LEU CG C 27.304 0.300 1 482 72 44 LEU CD1 C 24.776 0.300 1 483 72 44 LEU CD2 C 25.650 0.300 1 484 72 44 LEU N N 121.587 0.300 1 485 73 45 LEU H H 8.790 0.020 1 486 73 45 LEU HA H 4.683 0.020 1 487 73 45 LEU HB2 H 0.669 0.020 2 488 73 45 LEU HB3 H 0.193 0.020 2 489 73 45 LEU HG H 1.239 0.020 1 490 73 45 LEU HD1 H 0.878 0.020 2 491 73 45 LEU HD2 H 0.654 0.020 2 492 73 45 LEU C C 174.574 0.300 1 493 73 45 LEU CA C 52.707 0.300 1 494 73 45 LEU CB C 45.459 0.300 1 495 73 45 LEU CG C 27.476 0.300 1 496 73 45 LEU CD1 C 25.589 0.300 1 497 73 45 LEU CD2 C 23.015 0.300 1 498 73 45 LEU N N 123.878 0.300 1 499 74 46 THR H H 8.798 0.020 1 500 74 46 THR HA H 5.283 0.020 1 501 74 46 THR HB H 4.206 0.020 1 502 74 46 THR HG2 H 1.233 0.020 1 503 74 46 THR C C 170.710 0.300 1 504 74 46 THR CA C 58.769 0.300 1 505 74 46 THR CB C 72.079 0.300 1 506 74 46 THR CG2 C 24.845 0.300 1 507 74 46 THR N N 108.774 0.300 1 508 75 47 ASP H H 8.368 0.020 1 509 75 47 ASP HA H 5.542 0.020 1 510 75 47 ASP HB2 H 3.425 0.020 2 511 75 47 ASP HB3 H 2.895 0.020 2 512 75 47 ASP C C 178.330 0.300 1 513 75 47 ASP CA C 52.707 0.300 1 514 75 47 ASP CB C 42.297 0.300 1 515 75 47 ASP N N 123.878 0.300 1 516 76 48 GLY H H 9.217 0.020 1 517 76 48 GLY HA2 H 4.727 0.020 2 518 76 48 GLY HA3 H 3.638 0.020 2 519 76 48 GLY C C 173.430 0.300 1 520 76 48 GLY CA C 45.393 0.300 1 521 76 48 GLY N N 109.407 0.300 1 522 77 49 GLU H H 9.393 0.020 1 523 77 49 GLU HA H 4.896 0.020 1 524 77 49 GLU HB2 H 2.525 0.020 2 525 77 49 GLU HB3 H 2.389 0.020 2 526 77 49 GLU HG2 H 2.299 0.020 1 527 77 49 GLU HG3 H 2.299 0.020 1 528 77 49 GLU C C 176.668 0.300 1 529 77 49 GLU CA C 58.505 0.300 1 530 77 49 GLU CB C 32.610 0.300 1 531 77 49 GLU CG C 36.568 0.300 1 532 77 49 GLU N N 122.228 0.300 1 533 78 50 TRP H H 10.541 0.020 1 534 78 50 TRP HA H 5.032 0.020 1 535 78 50 TRP HB2 H 3.460 0.020 1 536 78 50 TRP HB3 H 3.460 0.020 1 537 78 50 TRP HD1 H 7.541 0.020 1 538 78 50 TRP HE3 H 7.527 0.020 1 539 78 50 TRP HZ2 H 7.688 0.020 1 540 78 50 TRP HZ3 H 7.025 0.020 1 541 78 50 TRP HH2 H 7.332 0.020 1 542 78 50 TRP C C 175.545 0.300 1 543 78 50 TRP CA C 57.714 0.300 1 544 78 50 TRP CB C 32.544 0.300 1 545 78 50 TRP CD1 C 127.912 0.300 1 546 78 50 TRP CE3 C 120.454 0.300 1 547 78 50 TRP CZ2 C 114.846 0.300 1 548 78 50 TRP CZ3 C 121.880 0.300 1 549 78 50 TRP CH2 C 123.876 0.300 1 550 78 50 TRP N N 124.818 0.300 1 551 79 51 VAL H H 9.838 0.020 1 552 79 51 VAL HA H 5.248 0.020 1 553 79 51 VAL HB H 1.957 0.020 1 554 79 51 VAL HG1 H 0.652 0.020 2 555 79 51 VAL HG2 H 0.018 0.020 2 556 79 51 VAL C C 174.747 0.300 1 557 79 51 VAL CA C 60.765 0.300 1 558 79 51 VAL CB C 34.455 0.300 1 559 79 51 VAL CG1 C 25.932 0.300 1 560 79 51 VAL CG2 C 21.803 0.300 1 561 79 51 VAL N N 125.756 0.300 1 562 80 52 TRP H H 9.172 0.020 1 563 80 52 TRP HA H 5.679 0.020 1 564 80 52 TRP HB2 H 3.425 0.020 2 565 80 52 TRP HB3 H 3.062 0.020 2 566 80 52 TRP HD1 H 7.092 0.020 1 567 80 52 TRP HE1 H 10.302 0.020 1 568 80 52 TRP HE3 H 7.262 0.020 1 569 80 52 TRP HZ2 H 7.425 0.020 1 570 80 52 TRP HZ3 H 7.121 0.020 1 571 80 52 TRP HH2 H 6.978 0.020 1 572 80 52 TRP C C 173.235 0.300 1 573 80 52 TRP CA C 57.055 0.300 1 574 80 52 TRP CB C 32.478 0.300 1 575 80 52 TRP CD1 C 127.537 0.300 1 576 80 52 TRP CE3 C 121.718 0.300 1 577 80 52 TRP CZ2 C 114.452 0.300 1 578 80 52 TRP CZ3 C 121.830 0.300 1 579 80 52 TRP CH2 C 123.043 0.300 1 580 80 52 TRP N N 124.199 0.300 1 581 80 52 TRP NE1 N 130.454 0.300 1 582 81 53 VAL H H 8.228 0.020 1 583 81 53 VAL HA H 4.208 0.020 1 584 81 53 VAL HB H 2.024 0.020 1 585 81 53 VAL HG1 H 1.150 0.020 2 586 81 53 VAL HG2 H 1.184 0.020 2 587 81 53 VAL C C 176.107 0.300 1 588 81 53 VAL CA C 61.536 0.300 1 589 81 53 VAL CB C 32.544 0.300 1 590 81 53 VAL CG1 C 23.553 0.300 1 591 81 53 VAL CG2 C 20.614 0.300 1 592 81 53 VAL N N 120.547 0.300 1 593 82 54 GLU H H 8.592 0.020 1 594 82 54 GLU HA H 4.071 0.020 1 595 82 54 GLU HB2 H 2.127 0.020 2 596 82 54 GLU HB3 H 1.907 0.020 2 597 82 54 GLU HG2 H 2.302 0.020 1 598 82 54 GLU HG3 H 2.302 0.020 1 599 82 54 GLU C C 176.128 0.300 1 600 82 54 GLU CA C 59.559 0.300 1 601 82 54 GLU CB C 30.304 0.300 1 602 82 54 GLU CG C 36.311 0.300 1 603 82 54 GLU N N 129.330 0.300 1 604 83 55 GLY H H 9.123 0.020 1 605 83 55 GLY HA2 H 4.361 0.020 2 606 83 55 GLY HA3 H 3.746 0.020 2 607 83 55 GLY C C 176.236 0.300 1 608 83 55 GLY CA C 45.195 0.300 1 609 83 55 GLY N N 115.738 0.300 1 610 84 56 TYR H H 8.829 0.020 1 611 84 56 TYR HA H 4.389 0.020 1 612 84 56 TYR HB2 H 2.797 0.020 2 613 84 56 TYR HB3 H 2.688 0.020 2 614 84 56 TYR HD1 H 6.429 0.020 3 615 84 56 TYR HD2 H 6.429 0.020 3 616 84 56 TYR HE1 H 6.695 0.020 3 617 84 56 TYR HE2 H 6.695 0.020 3 618 84 56 TYR C C 175.329 0.300 1 619 84 56 TYR CA C 58.241 0.300 1 620 84 56 TYR CB C 36.234 0.300 1 621 84 56 TYR CD1 C 133.061 0.300 3 622 84 56 TYR CD2 C 133.061 0.300 3 623 84 56 TYR CE1 C 117.690 0.300 3 624 84 56 TYR CE2 C 117.690 0.300 3 625 84 56 TYR N N 120.121 0.300 1 626 85 57 GLU H H 9.141 0.020 1 627 85 57 GLU HA H 2.983 0.020 1 628 85 57 GLU HB2 H 1.681 0.020 2 629 85 57 GLU HB3 H 1.405 0.020 2 630 85 57 GLU HG2 H 2.202 0.020 1 631 85 57 GLU HG3 H 2.202 0.020 1 632 85 57 GLU C C 178.848 0.300 1 633 85 57 GLU CA C 60.416 0.300 1 634 85 57 GLU CB C 27.536 0.300 1 635 85 57 GLU CG C 36.654 0.300 1 636 85 57 GLU N N 121.404 0.300 1 637 86 58 GLU H H 8.604 0.020 1 638 86 58 GLU HA H 3.927 0.020 1 639 86 58 GLU HB2 H 1.944 0.020 1 640 86 58 GLU HB3 H 1.944 0.020 1 641 86 58 GLU HG2 H 2.159 0.020 1 642 86 58 GLU HG3 H 2.159 0.020 1 643 86 58 GLU C C 176.776 0.300 1 644 86 58 GLU CA C 57.978 0.300 1 645 86 58 GLU CB C 29.249 0.300 1 646 86 58 GLU CG C 36.311 0.300 1 647 86 58 GLU N N 118.114 0.300 1 648 87 59 HIS H H 8.084 0.020 1 649 87 59 HIS HA H 4.125 0.020 1 650 87 59 HIS HB2 H 3.207 0.020 2 651 87 59 HIS HB3 H 3.064 0.020 2 652 87 59 HIS HD2 H 6.649 0.020 1 653 87 59 HIS C C 176.517 0.300 1 654 87 59 HIS CA C 56.924 0.300 1 655 87 59 HIS CB C 32.742 0.300 1 656 87 59 HIS CD2 C 113.950 0.300 1 657 87 59 HIS N N 117.252 0.300 1 658 88 60 ILE H H 7.186 0.020 1 659 88 60 ILE HA H 2.302 0.020 1 660 88 60 ILE HB H 1.048 0.020 1 661 88 60 ILE HG12 H 0.968 0.020 2 662 88 60 ILE HG13 H 0.120 0.020 2 663 88 60 ILE HG2 H -0.450 0.020 1 664 88 60 ILE HD1 H -0.498 0.020 1 665 88 60 ILE C C 176.560 0.300 1 666 88 60 ILE CA C 64.040 0.300 1 667 88 60 ILE CB C 37.222 0.300 1 668 88 60 ILE CG1 C 28.493 0.300 1 669 88 60 ILE CG2 C 14.456 0.300 1 670 88 60 ILE CD1 C 12.275 0.300 1 671 88 60 ILE N N 120.900 0.300 1 672 89 61 GLY HA2 H 3.777 0.020 2 673 89 61 GLY HA3 H 3.293 0.020 2 674 89 61 GLY C C 173.646 0.300 1 675 89 61 GLY CA C 45.261 0.300 1 676 90 62 LYS H H 7.124 0.020 1 677 90 62 LYS HA H 4.373 0.020 1 678 90 62 LYS HB2 H 1.559 0.020 1 679 90 62 LYS HB3 H 1.559 0.020 1 680 90 62 LYS HG2 H 1.109 0.020 1 681 90 62 LYS HG3 H 1.109 0.020 1 682 90 62 LYS HD2 H 1.328 0.020 1 683 90 62 LYS HD3 H 1.328 0.020 1 684 90 62 LYS C C 175.567 0.300 1 685 90 62 LYS CA C 54.815 0.300 1 686 90 62 LYS CB C 33.730 0.300 1 687 90 62 LYS N N 119.499 0.300 1 688 91 63 GLN HA H 4.465 0.020 1 689 91 63 GLN HB2 H 2.092 0.020 2 690 91 63 GLN HB3 H 2.007 0.020 2 691 91 63 GLN HG2 H 2.272 0.020 1 692 91 63 GLN HG3 H 2.272 0.020 1 693 91 63 GLN C C 174.876 0.300 1 694 91 63 GLN CA C 55.210 0.300 1 695 91 63 GLN CB C 27.997 0.300 1 696 91 63 GLN CG C 33.823 0.300 1 697 92 64 LEU H H 8.003 0.020 1 698 92 64 LEU HA H 4.649 0.020 1 699 92 64 LEU HB2 H 1.367 0.020 2 700 92 64 LEU HB3 H 1.139 0.020 2 701 92 64 LEU HG H 1.248 0.020 1 702 92 64 LEU HD1 H 0.629 0.020 2 703 92 64 LEU HD2 H 0.281 0.020 2 704 92 64 LEU C C 174.315 0.300 1 705 92 64 LEU CA C 52.443 0.300 1 706 92 64 LEU CB C 43.087 0.300 1 707 92 64 LEU CG C 27.297 0.300 1 708 92 64 LEU CD1 C 22.810 0.300 1 709 92 64 LEU CD2 C 24.501 0.300 1 710 92 64 LEU N N 126.490 0.300 1 711 93 65 PRO HA H 4.343 0.020 1 712 93 65 PRO HB2 H 2.415 0.020 2 713 93 65 PRO HB3 H 1.930 0.020 2 714 93 65 PRO HG2 H 2.232 0.020 2 715 93 65 PRO HG3 H 2.088 0.020 2 716 93 65 PRO HD2 H 3.954 0.020 1 717 93 65 PRO HD3 H 3.954 0.020 1 718 93 65 PRO CB C 31.556 0.300 1 719 93 65 PRO CG C 27.950 0.300 1 720 93 65 PRO CD C 50.104 0.300 1 721 95 67 ASN HA H 4.501 0.020 1 722 95 67 ASN HB2 H 2.932 0.020 2 723 95 67 ASN HB3 H 2.814 0.020 2 724 95 67 ASN C C 175.480 0.300 1 725 95 67 ASN CA C 54.749 0.300 1 726 95 67 ASN CB C 37.156 0.300 1 727 96 68 GLN H H 7.712 0.020 1 728 96 68 GLN HA H 4.358 0.020 1 729 96 68 GLN HB2 H 2.084 0.020 2 730 96 68 GLN HB3 H 1.752 0.020 2 731 96 68 GLN HG2 H 2.289 0.020 1 732 96 68 GLN HG3 H 2.289 0.020 1 733 96 68 GLN C C 175.891 0.300 1 734 96 68 GLN CA C 55.738 0.300 1 735 96 68 GLN CB C 31.819 0.300 1 736 96 68 GLN CG C 33.647 0.300 1 737 96 68 GLN N N 117.102 0.300 1 738 97 69 ALA H H 7.499 0.020 1 739 97 69 ALA HA H 3.979 0.020 1 740 97 69 ALA HB H 1.219 0.020 1 741 97 69 ALA C C 178.481 0.300 1 742 97 69 ALA CA C 53.563 0.300 1 743 97 69 ALA CB C 19.827 0.300 1 744 97 69 ALA N N 121.724 0.300 1 745 98 70 ARG H H 10.810 0.020 1 746 98 70 ARG HA H 3.964 0.020 1 747 98 70 ARG HB2 H 1.425 0.020 2 748 98 70 ARG HB3 H 0.854 0.020 2 749 98 70 ARG HG2 H 1.012 0.020 2 750 98 70 ARG HG3 H 0.774 0.020 2 751 98 70 ARG HD2 H 2.587 0.020 2 752 98 70 ARG HD3 H 2.053 0.020 2 753 98 70 ARG C C 172.199 0.300 1 754 98 70 ARG CA C 53.959 0.300 1 755 98 70 ARG CB C 30.040 0.300 1 756 98 70 ARG CG C 27.476 0.300 1 757 98 70 ARG CD C 42.976 0.300 1 758 98 70 ARG N N 123.817 0.300 1 759 99 71 ALA H H 6.200 0.020 1 760 99 71 ALA HA H 5.074 0.020 1 761 99 71 ALA HB H 1.318 0.020 1 762 99 71 ALA C C 175.740 0.300 1 763 99 71 ALA CA C 51.586 0.300 1 764 99 71 ALA CB C 23.780 0.300 1 765 99 71 ALA N N 115.496 0.300 1 766 100 72 TRP H H 9.944 0.020 1 767 100 72 TRP HA H 4.999 0.020 1 768 100 72 TRP HB2 H 3.109 0.020 2 769 100 72 TRP HB3 H 2.942 0.020 2 770 100 72 TRP HD1 H 6.837 0.020 1 771 100 72 TRP HE1 H 10.257 0.020 1 772 100 72 TRP HE3 H 7.486 0.020 1 773 100 72 TRP HZ2 H 7.613 0.020 1 774 100 72 TRP HZ3 H 6.654 0.020 1 775 100 72 TRP HH2 H 6.812 0.020 1 776 100 72 TRP C C 174.358 0.300 1 777 100 72 TRP CA C 57.385 0.300 1 778 100 72 TRP CB C 33.071 0.300 1 779 100 72 TRP CD1 C 126.188 0.300 1 780 100 72 TRP CE3 C 121.366 0.300 1 781 100 72 TRP CZ2 C 115.082 0.300 1 782 100 72 TRP CZ3 C 121.396 0.300 1 783 100 72 TRP CH2 C 121.881 0.300 1 784 100 72 TRP N N 120.396 0.300 1 785 100 72 TRP NE1 N 130.091 0.300 1 786 101 73 SER H H 8.584 0.020 1 787 101 73 SER HA H 3.720 0.020 1 788 101 73 SER HB2 H 3.647 0.020 2 789 101 73 SER HB3 H 2.516 0.020 2 790 101 73 SER C C 175.653 0.300 1 791 101 73 SER CA C 57.319 0.300 1 792 101 73 SER CB C 62.913 0.300 1 793 101 73 SER N N 121.404 0.300 1 794 102 74 TRP H H 8.796 0.020 1 795 102 74 TRP HA H 4.569 0.020 1 796 102 74 TRP HB2 H 3.214 0.020 2 797 102 74 TRP HB3 H 3.056 0.020 2 798 102 74 TRP HD1 H 6.489 0.020 1 799 102 74 TRP HE1 H 9.640 0.020 1 800 102 74 TRP HE3 H 7.623 0.020 1 801 102 74 TRP HZ2 H 7.067 0.020 1 802 102 74 TRP HZ3 H 7.014 0.020 1 803 102 74 TRP HH2 H 7.299 0.020 1 804 102 74 TRP C C 178.891 0.300 1 805 102 74 TRP CA C 61.207 0.300 1 806 102 74 TRP CB C 28.854 0.300 1 807 102 74 TRP CD1 C 124.735 0.300 1 808 102 74 TRP CE3 C 121.424 0.300 1 809 102 74 TRP CZ2 C 113.938 0.300 1 810 102 74 TRP CZ3 C 121.337 0.300 1 811 102 74 TRP CH2 C 123.669 0.300 1 812 102 74 TRP N N 121.358 0.300 1 813 102 74 TRP NE1 N 127.481 0.300 1 814 103 75 GLU H H 8.363 0.020 1 815 103 75 GLU HA H 4.052 0.020 1 816 103 75 GLU HB2 H 2.034 0.020 2 817 103 75 GLU HB3 H 1.987 0.020 2 818 103 75 GLU HG2 H 2.345 0.020 2 819 103 75 GLU HG3 H 2.241 0.020 2 820 103 75 GLU C C 177.747 0.300 1 821 103 75 GLU CA C 59.691 0.300 1 822 103 75 GLU CB C 29.645 0.300 1 823 103 75 GLU CG C 35.595 0.300 1 824 103 75 GLU N N 119.671 0.300 1 825 104 76 PHE H H 8.178 0.020 1 826 104 76 PHE HA H 4.203 0.020 1 827 104 76 PHE HB2 H 3.474 0.020 2 828 104 76 PHE HB3 H 3.256 0.020 2 829 104 76 PHE HD1 H 7.257 0.020 3 830 104 76 PHE HD2 H 7.257 0.020 3 831 104 76 PHE HE1 H 7.354 0.020 3 832 104 76 PHE HE2 H 7.354 0.020 3 833 104 76 PHE HZ H 7.417 0.020 1 834 104 76 PHE C C 177.855 0.300 1 835 104 76 PHE CA C 61.338 0.300 1 836 104 76 PHE CB C 39.199 0.300 1 837 104 76 PHE CD1 C 132.385 0.300 3 838 104 76 PHE CD2 C 132.385 0.300 3 839 104 76 PHE CE1 C 131.272 0.300 3 840 104 76 PHE CE2 C 131.272 0.300 3 841 104 76 PHE CZ C 129.881 0.300 1 842 104 76 PHE N N 121.862 0.300 1 843 105 77 ILE H H 8.084 0.020 1 844 105 77 ILE HA H 3.049 0.020 1 845 105 77 ILE HB H 2.050 0.020 1 846 105 77 ILE HG12 H 1.727 0.020 1 847 105 77 ILE HG13 H 1.727 0.020 1 848 105 77 ILE HG2 H 0.756 0.020 1 849 105 77 ILE HD1 H 0.220 0.020 1 850 105 77 ILE C C 177.272 0.300 1 851 105 77 ILE CA C 65.557 0.300 1 852 105 77 ILE CB C 37.947 0.300 1 853 105 77 ILE CG1 C 29.359 0.300 1 854 105 77 ILE CG2 C 16.988 0.300 1 855 105 77 ILE CD1 C 13.226 0.300 1 856 105 77 ILE N N 120.351 0.300 1 857 106 78 LYS H H 8.928 0.020 1 858 106 78 LYS HA H 3.891 0.020 1 859 106 78 LYS HB2 H 1.975 0.020 2 860 106 78 LYS HB3 H 1.867 0.020 2 861 106 78 LYS HG2 H 1.477 0.020 1 862 106 78 LYS HG3 H 1.477 0.020 1 863 106 78 LYS HD2 H 1.673 0.020 1 864 106 78 LYS HD3 H 1.673 0.020 1 865 106 78 LYS HE2 H 2.828 0.020 1 866 106 78 LYS HE3 H 2.828 0.020 1 867 106 78 LYS C C 179.863 0.300 1 868 106 78 LYS CA C 60.218 0.300 1 869 106 78 LYS CB C 31.951 0.300 1 870 106 78 LYS CG C 26.587 0.300 1 871 106 78 LYS CD C 29.186 0.300 1 872 106 78 LYS CE C 42.074 0.300 1 873 106 78 LYS N N 117.443 0.300 1 874 107 79 ASN H H 8.303 0.020 1 875 107 79 ASN HA H 4.476 0.020 1 876 107 79 ASN HB2 H 2.864 0.020 2 877 107 79 ASN HB3 H 2.708 0.020 2 878 107 79 ASN C C 177.769 0.300 1 879 107 79 ASN CA C 56.067 0.300 1 880 107 79 ASN CB C 37.947 0.300 1 881 107 79 ASN N N 119.372 0.300 1 882 108 80 ARG H H 7.851 0.020 1 883 108 80 ARG HA H 3.883 0.020 1 884 108 80 ARG HB2 H 1.709 0.020 2 885 108 80 ARG HB3 H 1.667 0.020 2 886 108 80 ARG HG2 H 1.301 0.020 2 887 108 80 ARG HG3 H 1.188 0.020 2 888 108 80 ARG HD2 H 2.872 0.020 1 889 108 80 ARG HD3 H 2.872 0.020 1 890 108 80 ARG C C 178.567 0.300 1 891 108 80 ARG CA C 58.439 0.300 1 892 108 80 ARG CB C 29.381 0.300 1 893 108 80 ARG CG C 26.934 0.300 1 894 108 80 ARG CD C 42.698 0.300 1 895 108 80 ARG N N 121.312 0.300 1 896 109 81 LEU H H 7.625 0.020 1 897 109 81 LEU HA H 3.893 0.020 1 898 109 81 LEU HB2 H 1.812 0.020 2 899 109 81 LEU HB3 H 1.600 0.020 2 900 109 81 LEU HG H 1.570 0.020 1 901 109 81 LEU HD1 H 0.885 0.020 2 902 109 81 LEU HD2 H 0.785 0.020 2 903 109 81 LEU C C 178.870 0.300 1 904 109 81 LEU CA C 57.385 0.300 1 905 109 81 LEU CB C 41.439 0.300 1 906 109 81 LEU CG C 26.241 0.300 1 907 109 81 LEU CD1 C 23.123 0.300 1 908 109 81 LEU CD2 C 23.123 0.300 1 909 109 81 LEU N N 117.390 0.300 1 910 110 82 LYS H H 7.481 0.020 1 911 110 82 LYS HA H 4.097 0.020 1 912 110 82 LYS HB2 H 1.926 0.020 1 913 110 82 LYS HB3 H 1.926 0.020 1 914 110 82 LYS HG2 H 1.591 0.020 2 915 110 82 LYS HG3 H 1.458 0.020 2 916 110 82 LYS HD2 H 1.725 0.020 1 917 110 82 LYS HD3 H 1.725 0.020 1 918 110 82 LYS HE2 H 3.019 0.020 1 919 110 82 LYS HE3 H 3.019 0.020 1 920 110 82 LYS C C 178.913 0.300 1 921 110 82 LYS CA C 58.505 0.300 1 922 110 82 LYS CB C 32.412 0.300 1 923 110 82 LYS CG C 24.855 0.300 1 924 110 82 LYS CD C 29.012 0.300 1 925 110 82 LYS CE C 41.831 0.300 1 926 110 82 LYS N N 118.093 0.300 1 927 111 83 GLU H H 7.855 0.020 1 928 111 83 GLU HA H 4.073 0.020 1 929 111 83 GLU HB2 H 2.051 0.020 1 930 111 83 GLU HB3 H 2.051 0.020 1 931 111 83 GLU HG2 H 2.345 0.020 2 932 111 83 GLU HG3 H 2.211 0.020 2 933 111 83 GLU C C 177.510 0.300 1 934 111 83 GLU CA C 57.846 0.300 1 935 111 83 GLU CB C 29.842 0.300 1 936 111 83 GLU CG C 36.115 0.300 1 937 111 83 GLU N N 118.819 0.300 1 938 112 84 LEU H H 7.614 0.020 1 939 112 84 LEU HA H 4.240 0.020 1 940 112 84 LEU HB2 H 1.716 0.020 2 941 112 84 LEU HB3 H 1.510 0.020 2 942 112 84 LEU HG H 1.534 0.020 1 943 112 84 LEU HD1 H 0.797 0.020 2 944 112 84 LEU HD2 H 0.811 0.020 2 945 112 84 LEU C C 176.733 0.300 1 946 112 84 LEU CA C 55.210 0.300 1 947 112 84 LEU CB C 42.362 0.300 1 948 112 84 LEU CG C 27.002 0.300 1 949 112 84 LEU CD1 C 25.565 0.300 1 950 112 84 LEU CD2 C 22.603 0.300 1 951 112 84 LEU N N 118.312 0.300 1 952 113 85 ASN HA H 4.618 0.020 1 953 113 85 ASN HB2 H 2.987 0.020 2 954 113 85 ASN HB3 H 2.717 0.020 2 955 113 85 ASN C C 173.883 0.300 1 956 113 85 ASN CA C 53.563 0.300 1 957 113 85 ASN CB C 38.145 0.300 1 958 114 86 LEU H H 7.637 0.020 1 959 114 86 LEU HA H 4.162 0.020 1 960 114 86 LEU HB2 H 1.548 0.020 1 961 114 86 LEU HB3 H 1.548 0.020 1 962 114 86 LEU HG H 1.548 0.020 1 963 114 86 LEU HD1 H 0.838 0.020 2 964 114 86 LEU HD2 H 0.839 0.020 2 965 114 86 LEU C C 182.259 0.300 1 966 114 86 LEU CA C 56.199 0.300 1 967 114 86 LEU CB C 43.877 0.300 1 968 114 86 LEU CG C 26.736 0.300 1 969 114 86 LEU CD1 C 25.893 0.300 1 970 114 86 LEU CD2 C 22.805 0.300 1 971 114 86 LEU N N 126.260 0.300 1 stop_ save_