data_19427 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the C-terminal domain of BldD from Streptomyces coelicolor ; _BMRB_accession_number 19427 _BMRB_flat_file_name bmr19427.str _Entry_type original _Submission_date 2013-08-14 _Accession_date 2013-08-14 _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 Kim Jeong-Mok . . 2 Won Hyung-Sik . . 3 Kang Sa-Ouk . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 489 "13C chemical shifts" 368 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-03 update BMRB 'update entry citation' 2013-11-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The C-terminal domain of the transcriptional regulator BldD from Streptomyces coelicolor A3(2) constitutes a novel fold of winged-helix domains.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24356916 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kim Jeong-Mok . . 2 Won Hyung-Sik . . 3 Kang Sa-Ouk . . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _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 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BldD-CTD monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BldD-CTD $BldD-CTD 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_BldD-CTD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BldD-CTD _Molecular_mass 9853.219 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MEPPPKLVLDLERLATVPAE KAGPLQRYAATIQSQRGDYN GKVLSIRQDDLRTLAVIYDQ SPSVLTEQLISWGVLDADAR RAVASHDEL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 PRO 4 PRO 5 PRO 6 LYS 7 LEU 8 VAL 9 LEU 10 ASP 11 LEU 12 GLU 13 ARG 14 LEU 15 ALA 16 THR 17 VAL 18 PRO 19 ALA 20 GLU 21 LYS 22 ALA 23 GLY 24 PRO 25 LEU 26 GLN 27 ARG 28 TYR 29 ALA 30 ALA 31 THR 32 ILE 33 GLN 34 SER 35 GLN 36 ARG 37 GLY 38 ASP 39 TYR 40 ASN 41 GLY 42 LYS 43 VAL 44 LEU 45 SER 46 ILE 47 ARG 48 GLN 49 ASP 50 ASP 51 LEU 52 ARG 53 THR 54 LEU 55 ALA 56 VAL 57 ILE 58 TYR 59 ASP 60 GLN 61 SER 62 PRO 63 SER 64 VAL 65 LEU 66 THR 67 GLU 68 GLN 69 LEU 70 ILE 71 SER 72 TRP 73 GLY 74 VAL 75 LEU 76 ASP 77 ALA 78 ASP 79 ALA 80 ARG 81 ARG 82 ALA 83 VAL 84 ALA 85 SER 86 HIS 87 ASP 88 GLU 89 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2MC4 "The Solution Structure Of The C-terminal Domain Of Bldd From Streptomyces Coelicolor" 100.00 89 100.00 100.00 2.73e-55 PDB 4OAZ "Bldd Ctd-c-di-gmp Complex" 100.00 92 100.00 100.00 2.39e-55 DBJ GAP50531 "transcriptional regulator [Streptomyces azureus]" 97.75 172 97.70 100.00 3.08e-52 EMBL CAB93369 "putative DNA-binding protein [Streptomyces coelicolor A3(2)]" 98.88 167 100.00 100.00 8.40e-54 EMBL CQR65077 "XRE Family Transcriptional Regulator [Streptomyces leeuwenhoekii]" 97.75 167 98.85 100.00 1.15e-52 GB AAC38279 "putative DNA binding protein [Streptomyces coelicolor]" 98.88 167 100.00 100.00 8.40e-54 GB AEY88188 "DNA-binding protein [Streptomyces hygroscopicus subsp. jinggangensis 5008]" 97.75 167 97.70 100.00 3.41e-52 GB AGF62344 "DNA-binding protein [Streptomyces hygroscopicus subsp. jinggangensis TL01]" 97.75 167 97.70 100.00 3.41e-52 GB AIJ16957 "DNA-binding protein [Streptomyces lividans TK24]" 98.88 167 100.00 100.00 8.40e-54 GB AIR97221 "DNA-binding protein [Streptomyces glaucescens]" 97.75 167 97.70 100.00 3.33e-52 REF NP_625769 "DNA-binding protein [Streptomyces coelicolor A3(2)]" 98.88 167 100.00 100.00 8.40e-54 REF WP_003977337 "MULTISPECIES: DNA-binding protein [Streptomyces]" 98.88 167 100.00 100.00 8.40e-54 REF WP_003988955 "XRE family transcriptional regulator [Streptomyces viridochromogenes]" 97.75 167 98.85 100.00 8.49e-53 REF WP_004990661 "MULTISPECIES: XRE family transcriptional regulator [Streptomyces]" 97.75 167 98.85 100.00 1.15e-52 REF WP_006131213 "MULTISPECIES: DNA-binding protein [Actinobacteria]" 97.75 167 97.70 100.00 5.74e-52 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BldD-CTD 'high GC Gram+' 1902 Bacteria . Streptomyces coelicolor 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 $BldD-CTD 'recombinant technology' . Escherichia coli 'BL21 DE3 pLysS' pET-15b 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 $BldD-CTD 2 mM '[U-99% 13C; U-98% 15N]' 'sodium phosphate' 40 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.005 % 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'equipped with a 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_Conditions_for_BldD-CTD _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 190 . mM pH 6.8 . pH pressure 1 . atm temperature 295 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_for_BldD-CTD _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_for_BldD-CTD _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCACB' '3D HN(CO)CACB' '3D HNCO' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Conditions_for_BldD-CTD _Chem_shift_reference_set_label $chemical_shift_reference_for_BldD-CTD _Mol_system_component_name BldD-CTD _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 5 5 PRO HA H 4.401 0.040 1 2 5 5 PRO HB2 H 1.753 0.040 2 3 5 5 PRO HB3 H 2.188 0.040 2 4 5 5 PRO HG2 H 1.927 0.040 2 5 5 5 PRO HG3 H 1.927 0.040 2 6 5 5 PRO HD2 H 3.746 0.040 2 7 5 5 PRO HD3 H 3.601 0.040 2 8 5 5 PRO C C 176.334 0.450 1 9 5 5 PRO CA C 62.783 0.450 1 10 5 5 PRO CB C 32.354 0.450 1 11 5 5 PRO CG C 27.668 0.450 1 12 5 5 PRO CD C 50.416 0.450 1 13 6 6 LYS H H 8.546 0.040 1 14 6 6 LYS HA H 4.374 0.040 1 15 6 6 LYS HB2 H 1.754 0.040 2 16 6 6 LYS HB3 H 1.754 0.040 2 17 6 6 LYS HG2 H 1.487 0.040 2 18 6 6 LYS HG3 H 1.365 0.040 2 19 6 6 LYS HD2 H 1.666 0.040 2 20 6 6 LYS HD3 H 1.666 0.040 2 21 6 6 LYS HE2 H 2.958 0.040 2 22 6 6 LYS HE3 H 2.958 0.040 2 23 6 6 LYS C C 175.715 0.450 1 24 6 6 LYS CA C 56.172 0.450 1 25 6 6 LYS CB C 33.270 0.450 1 26 6 6 LYS CG C 25.005 0.450 1 27 6 6 LYS CD C 29.293 0.450 1 28 6 6 LYS CE C 42.307 0.450 1 29 6 6 LYS N N 121.980 0.450 1 30 7 7 LEU H H 8.620 0.040 1 31 7 7 LEU HA H 4.523 0.040 1 32 7 7 LEU HB2 H 1.932 0.040 2 33 7 7 LEU HB3 H 1.110 0.040 2 34 7 7 LEU HG H 1.561 0.040 1 35 7 7 LEU HD1 H 0.801 0.040 2 36 7 7 LEU HD2 H 0.761 0.040 2 37 7 7 LEU C C 174.994 0.450 1 38 7 7 LEU CA C 54.050 0.450 1 39 7 7 LEU CB C 43.171 0.450 1 40 7 7 LEU CG C 26.772 0.450 1 41 7 7 LEU CD1 C 24.478 0.450 2 42 7 7 LEU CD2 C 25.816 0.450 2 43 7 7 LEU N N 125.018 0.450 1 44 8 8 VAL H H 8.084 0.040 1 45 8 8 VAL HA H 4.547 0.040 1 46 8 8 VAL HB H 1.904 0.040 1 47 8 8 VAL HG1 H 0.846 0.040 2 48 8 8 VAL HG2 H 0.807 0.040 2 49 8 8 VAL C C 175.042 0.450 1 50 8 8 VAL CA C 61.206 0.450 1 51 8 8 VAL CB C 34.596 0.450 1 52 8 8 VAL CG1 C 20.888 0.450 2 53 8 8 VAL CG2 C 21.923 0.450 2 54 8 8 VAL N N 121.522 0.450 1 55 9 9 LEU H H 9.137 0.040 1 56 9 9 LEU HA H 4.940 0.040 1 57 9 9 LEU HB2 H 1.822 0.040 2 58 9 9 LEU HB3 H 1.300 0.040 2 59 9 9 LEU HG H 1.716 0.040 1 60 9 9 LEU HD1 H 0.871 0.040 2 61 9 9 LEU HD2 H 0.783 0.040 2 62 9 9 LEU C C 175.831 0.450 1 63 9 9 LEU CA C 53.546 0.450 1 64 9 9 LEU CB C 44.233 0.450 1 65 9 9 LEU CG C 27.040 0.450 1 66 9 9 LEU CD1 C 26.342 0.450 2 67 9 9 LEU CD2 C 24.638 0.450 2 68 9 9 LEU N N 126.312 0.450 1 69 10 10 ASP H H 9.002 0.040 1 70 10 10 ASP HA H 4.848 0.040 1 71 10 10 ASP HB2 H 3.067 0.040 2 72 10 10 ASP HB3 H 2.669 0.040 2 73 10 10 ASP C C 176.685 0.450 1 74 10 10 ASP CA C 53.593 0.450 1 75 10 10 ASP CB C 40.820 0.450 1 76 10 10 ASP N N 123.236 0.450 1 77 11 11 LEU H H 8.273 0.040 1 78 11 11 LEU HA H 4.066 0.040 1 79 11 11 LEU HB2 H 1.691 0.040 2 80 11 11 LEU HB3 H 1.482 0.040 2 81 11 11 LEU HG H 1.478 0.040 1 82 11 11 LEU HD1 H 0.745 0.040 2 83 11 11 LEU HD2 H 0.727 0.040 2 84 11 11 LEU C C 180.169 0.450 1 85 11 11 LEU CA C 57.013 0.450 1 86 11 11 LEU CB C 40.850 0.450 1 87 11 11 LEU CG C 26.984 0.450 1 88 11 11 LEU CD1 C 26.008 0.450 2 89 11 11 LEU CD2 C 22.239 0.450 2 90 11 11 LEU N N 124.059 0.450 1 91 12 12 GLU H H 8.273 0.040 1 92 12 12 GLU HA H 4.174 0.040 1 93 12 12 GLU HB2 H 2.227 0.040 2 94 12 12 GLU HB3 H 2.227 0.040 2 95 12 12 GLU HG2 H 2.442 0.040 2 96 12 12 GLU HG3 H 2.217 0.040 2 97 12 12 GLU C C 179.719 0.450 1 98 12 12 GLU CA C 59.628 0.450 1 99 12 12 GLU CB C 29.560 0.450 1 100 12 12 GLU CG C 37.219 0.450 1 101 12 12 GLU N N 121.967 0.450 1 102 13 13 ARG H H 8.081 0.040 1 103 13 13 ARG HA H 4.172 0.040 1 104 13 13 ARG HB2 H 1.782 0.040 2 105 13 13 ARG HB3 H 1.782 0.040 2 106 13 13 ARG HG2 H 1.673 0.040 2 107 13 13 ARG HG3 H 1.673 0.040 2 108 13 13 ARG HD2 H 3.253 0.040 2 109 13 13 ARG HD3 H 3.253 0.040 2 110 13 13 ARG C C 179.909 0.450 1 111 13 13 ARG CA C 57.311 0.450 1 112 13 13 ARG CB C 29.555 0.450 1 113 13 13 ARG CG C 26.994 0.450 1 114 13 13 ARG CD C 42.748 0.450 1 115 13 13 ARG N N 119.595 0.450 1 116 14 14 LEU H H 8.205 0.040 1 117 14 14 LEU HA H 3.947 0.040 1 118 14 14 LEU HB2 H 2.071 0.040 2 119 14 14 LEU HB3 H 1.593 0.040 2 120 14 14 LEU HG H 1.809 0.040 1 121 14 14 LEU HD1 H 1.068 0.040 2 122 14 14 LEU HD2 H 0.894 0.040 2 123 14 14 LEU C C 177.166 0.450 1 124 14 14 LEU CA C 57.574 0.450 1 125 14 14 LEU CB C 41.798 0.450 1 126 14 14 LEU CG C 27.218 0.450 1 127 14 14 LEU CD1 C 24.550 0.450 2 128 14 14 LEU CD2 C 26.590 0.450 2 129 14 14 LEU N N 120.325 0.450 1 130 15 15 ALA H H 7.265 0.040 1 131 15 15 ALA HA H 4.125 0.040 1 132 15 15 ALA HB H 1.552 0.040 1 133 15 15 ALA C C 178.500 0.450 1 134 15 15 ALA CA C 54.320 0.450 1 135 15 15 ALA CB C 18.712 0.450 1 136 15 15 ALA N N 117.835 0.450 1 137 16 16 THR H H 7.530 0.040 1 138 16 16 THR HA H 4.378 0.040 1 139 16 16 THR HB H 4.452 0.040 1 140 16 16 THR HG2 H 1.268 0.040 1 141 16 16 THR C C 174.639 0.450 1 142 16 16 THR CA C 61.642 0.450 1 143 16 16 THR CB C 69.957 0.450 1 144 16 16 THR CG2 C 21.728 0.450 1 145 16 16 THR N N 105.967 0.450 1 146 17 17 VAL H H 7.208 0.040 1 147 17 17 VAL HA H 3.985 0.040 1 148 17 17 VAL HB H 1.674 0.040 1 149 17 17 VAL HG1 H 0.737 0.040 2 150 17 17 VAL HG2 H 0.036 0.040 2 151 17 17 VAL CA C 60.535 0.450 1 152 17 17 VAL CB C 32.388 0.450 1 153 17 17 VAL CG1 C 21.854 0.450 2 154 17 17 VAL CG2 C 20.149 0.450 2 155 17 17 VAL N N 126.962 0.450 1 156 18 18 PRO HA H 4.268 0.040 1 157 18 18 PRO HB2 H 1.783 0.040 2 158 18 18 PRO HB3 H 2.462 0.040 2 159 18 18 PRO HG2 H 2.029 0.040 2 160 18 18 PRO HG3 H 2.029 0.040 2 161 18 18 PRO HD2 H 3.834 0.040 2 162 18 18 PRO HD3 H 3.320 0.040 2 163 18 18 PRO C C 178.094 0.450 1 164 18 18 PRO CA C 63.848 0.450 1 165 18 18 PRO CB C 32.711 0.450 1 166 18 18 PRO CG C 28.105 0.450 1 167 18 18 PRO CD C 51.086 0.450 1 168 19 19 ALA H H 8.872 0.040 1 169 19 19 ALA HA H 3.944 0.040 1 170 19 19 ALA HB H 1.475 0.040 1 171 19 19 ALA C C 180.008 0.450 1 172 19 19 ALA CA C 55.317 0.450 1 173 19 19 ALA CB C 18.914 0.450 1 174 19 19 ALA N N 128.383 0.450 1 175 20 20 GLU H H 9.459 0.040 1 176 20 20 GLU HA H 4.114 0.040 1 177 20 20 GLU HB2 H 2.073 0.040 2 178 20 20 GLU HB3 H 2.045 0.040 2 179 20 20 GLU HG2 H 2.331 0.040 2 180 20 20 GLU HG3 H 2.331 0.040 2 181 20 20 GLU C C 177.573 0.450 1 182 20 20 GLU CA C 59.636 0.450 1 183 20 20 GLU CB C 28.838 0.450 1 184 20 20 GLU CG C 36.376 0.450 1 185 20 20 GLU N N 118.522 0.450 1 186 21 21 LYS H H 7.441 0.040 1 187 21 21 LYS HA H 4.652 0.040 1 188 21 21 LYS HB2 H 1.823 0.040 2 189 21 21 LYS HB3 H 1.524 0.040 2 190 21 21 LYS HG2 H 1.434 0.040 2 191 21 21 LYS HG3 H 1.434 0.040 2 192 21 21 LYS HD2 H 1.678 0.040 2 193 21 21 LYS HD3 H 1.567 0.040 2 194 21 21 LYS HE2 H 2.947 0.040 2 195 21 21 LYS HE3 H 2.947 0.040 2 196 21 21 LYS C C 177.045 0.450 1 197 21 21 LYS CA C 56.987 0.450 1 198 21 21 LYS CB C 33.952 0.450 1 199 21 21 LYS CG C 25.360 0.450 1 200 21 21 LYS CD C 29.390 0.450 1 201 21 21 LYS CE C 42.261 0.450 1 202 21 21 LYS N N 115.147 0.450 1 203 22 22 ALA H H 8.096 0.040 1 204 22 22 ALA HA H 4.144 0.040 1 205 22 22 ALA HB H 1.044 0.040 1 206 22 22 ALA C C 177.520 0.450 1 207 22 22 ALA CA C 53.181 0.450 1 208 22 22 ALA CB C 20.231 0.450 1 209 22 22 ALA N N 119.898 0.450 1 210 23 23 GLY H H 8.484 0.040 1 211 23 23 GLY HA2 H 4.187 0.040 2 212 23 23 GLY HA3 H 4.089 0.040 2 213 23 23 GLY CA C 49.012 0.450 1 214 23 23 GLY N N 107.148 0.450 1 215 24 24 PRO HA H 4.174 0.040 1 216 24 24 PRO HB2 H 1.349 0.040 2 217 24 24 PRO HB3 H 1.999 0.040 2 218 24 24 PRO HG2 H 1.685 0.040 2 219 24 24 PRO HG3 H 1.685 0.040 2 220 24 24 PRO HD2 H 3.621 0.040 2 221 24 24 PRO HD3 H 3.621 0.040 2 222 24 24 PRO C C 179.318 0.450 1 223 24 24 PRO CA C 65.953 0.450 1 224 24 24 PRO CB C 31.371 0.450 1 225 24 24 PRO CG C 28.014 0.450 1 226 24 24 PRO CD C 50.763 0.450 1 227 25 25 LEU H H 7.394 0.040 1 228 25 25 LEU HA H 4.356 0.040 1 229 25 25 LEU HB2 H 2.228 0.040 2 230 25 25 LEU HB3 H 2.044 0.040 2 231 25 25 LEU HG H 1.804 0.040 1 232 25 25 LEU HD1 H 1.104 0.040 2 233 25 25 LEU HD2 H 1.126 0.040 2 234 25 25 LEU C C 177.871 0.450 1 235 25 25 LEU CA C 57.935 0.450 1 236 25 25 LEU CB C 42.350 0.450 1 237 25 25 LEU CG C 27.989 0.450 1 238 25 25 LEU CD1 C 28.011 0.450 2 239 25 25 LEU CD2 C 24.902 0.450 2 240 25 25 LEU N N 118.416 0.450 1 241 26 26 GLN H H 8.885 0.040 1 242 26 26 GLN HA H 3.894 0.040 1 243 26 26 GLN HB2 H 2.455 0.040 2 244 26 26 GLN HB3 H 1.985 0.040 2 245 26 26 GLN HG2 H 2.419 0.040 2 246 26 26 GLN HG3 H 2.320 0.040 2 247 26 26 GLN HE21 H 7.110 0.040 2 248 26 26 GLN HE22 H 6.674 0.040 2 249 26 26 GLN C C 179.865 0.450 1 250 26 26 GLN CA C 59.771 0.450 1 251 26 26 GLN CB C 27.554 0.450 1 252 26 26 GLN CG C 34.271 0.450 1 253 26 26 GLN N N 119.819 0.450 1 254 26 26 GLN NE2 N 109.960 0.450 1 255 27 27 ARG H H 8.694 0.040 1 256 27 27 ARG HA H 4.141 0.040 1 257 27 27 ARG HB2 H 1.968 0.040 2 258 27 27 ARG HB3 H 1.908 0.040 2 259 27 27 ARG HG2 H 1.875 0.040 2 260 27 27 ARG HG3 H 1.585 0.040 2 261 27 27 ARG HD2 H 3.308 0.040 2 262 27 27 ARG HD3 H 3.162 0.040 2 263 27 27 ARG C C 178.950 0.450 1 264 27 27 ARG CA C 59.636 0.450 1 265 27 27 ARG CB C 30.416 0.450 1 266 27 27 ARG CG C 28.111 0.450 1 267 27 27 ARG CD C 43.624 0.450 1 268 27 27 ARG N N 119.761 0.450 1 269 28 28 TYR H H 8.211 0.040 1 270 28 28 TYR HA H 4.171 0.040 1 271 28 28 TYR HB2 H 3.211 0.040 2 272 28 28 TYR HB3 H 3.133 0.040 2 273 28 28 TYR HD1 H 6.917 0.040 3 274 28 28 TYR HD2 H 6.854 0.040 3 275 28 28 TYR HE1 H 6.667 0.040 3 276 28 28 TYR HE2 H 6.667 0.040 3 277 28 28 TYR C C 177.843 0.450 1 278 28 28 TYR CA C 62.278 0.450 1 279 28 28 TYR CB C 39.713 0.450 1 280 28 28 TYR CD1 C 132.664 0.450 3 281 28 28 TYR CD2 C 132.664 0.450 3 282 28 28 TYR CE1 C 118.036 0.450 3 283 28 28 TYR CE2 C 118.136 0.450 3 284 28 28 TYR N N 122.540 0.450 1 285 29 29 ALA H H 9.065 0.040 1 286 29 29 ALA HA H 3.762 0.040 1 287 29 29 ALA HB H 1.349 0.040 1 288 29 29 ALA C C 178.739 0.450 1 289 29 29 ALA CA C 55.185 0.450 1 290 29 29 ALA CB C 17.929 0.450 1 291 29 29 ALA N N 120.477 0.450 1 292 30 30 ALA H H 7.741 0.040 1 293 30 30 ALA HA H 4.287 0.040 1 294 30 30 ALA HB H 1.553 0.040 1 295 30 30 ALA C C 180.895 0.450 1 296 30 30 ALA CA C 55.076 0.450 1 297 30 30 ALA CB C 18.086 0.450 1 298 30 30 ALA N N 118.596 0.450 1 299 31 31 THR H H 7.914 0.040 1 300 31 31 THR HA H 3.995 0.040 1 301 31 31 THR HB H 4.260 0.040 1 302 31 31 THR HG2 H 1.170 0.040 1 303 31 31 THR C C 176.687 0.450 1 304 31 31 THR CA C 66.452 0.450 1 305 31 31 THR CB C 68.867 0.450 1 306 31 31 THR CG2 C 21.787 0.450 1 307 31 31 THR N N 116.024 0.450 1 308 32 32 ILE H H 7.846 0.040 1 309 32 32 ILE HA H 3.815 0.040 1 310 32 32 ILE HB H 1.850 0.040 1 311 32 32 ILE HG12 H 1.165 0.040 2 312 32 32 ILE HG13 H 1.055 0.040 2 313 32 32 ILE HG2 H 0.775 0.040 1 314 32 32 ILE HD1 H 0.659 0.040 1 315 32 32 ILE C C 178.583 0.450 1 316 32 32 ILE CA C 64.153 0.450 1 317 32 32 ILE CB C 36.940 0.450 1 318 32 32 ILE CG1 C 27.427 0.450 1 319 32 32 ILE CG2 C 18.212 0.450 1 320 32 32 ILE CD1 C 12.104 0.450 1 321 32 32 ILE N N 121.094 0.450 1 322 33 33 GLN H H 8.374 0.040 1 323 33 33 GLN HA H 3.839 0.040 1 324 33 33 GLN HB2 H 2.110 0.040 2 325 33 33 GLN HB3 H 1.896 0.040 2 326 33 33 GLN HG2 H 2.446 0.040 2 327 33 33 GLN HG3 H 2.214 0.040 2 328 33 33 GLN HE21 H 7.338 0.040 2 329 33 33 GLN HE22 H 6.804 0.040 2 330 33 33 GLN C C 178.264 0.450 1 331 33 33 GLN CA C 59.858 0.450 1 332 33 33 GLN CB C 29.365 0.450 1 333 33 33 GLN CG C 35.217 0.450 1 334 33 33 GLN N N 119.832 0.450 1 335 33 33 GLN NE2 N 111.741 0.450 1 336 34 34 SER H H 7.816 0.040 1 337 34 34 SER HA H 4.333 0.040 1 338 34 34 SER HB2 H 4.063 0.040 2 339 34 34 SER HB3 H 4.063 0.040 2 340 34 34 SER C C 176.817 0.450 1 341 34 34 SER CA C 60.915 0.450 1 342 34 34 SER CB C 63.235 0.450 1 343 34 34 SER N N 112.726 0.450 1 344 35 35 GLN H H 8.034 0.040 1 345 35 35 GLN HA H 4.194 0.040 1 346 35 35 GLN HB2 H 2.178 0.040 2 347 35 35 GLN HB3 H 2.178 0.040 2 348 35 35 GLN HG2 H 2.580 0.040 2 349 35 35 GLN HG3 H 2.407 0.040 2 350 35 35 GLN HE21 H 7.435 0.040 2 351 35 35 GLN HE22 H 6.770 0.040 2 352 35 35 GLN C C 177.930 0.450 1 353 35 35 GLN CA C 58.109 0.450 1 354 35 35 GLN CB C 29.188 0.450 1 355 35 35 GLN CG C 34.063 0.450 1 356 35 35 GLN N N 120.724 0.450 1 357 35 35 GLN NE2 N 110.951 0.450 1 358 36 36 ARG H H 8.091 0.040 1 359 36 36 ARG HA H 4.398 0.040 1 360 36 36 ARG HB2 H 2.033 0.040 2 361 36 36 ARG HB3 H 1.741 0.040 2 362 36 36 ARG HG2 H 1.831 0.040 2 363 36 36 ARG HG3 H 1.729 0.040 2 364 36 36 ARG HD2 H 3.237 0.040 2 365 36 36 ARG HD3 H 3.004 0.040 2 366 36 36 ARG C C 177.013 0.450 1 367 36 36 ARG CA C 56.424 0.450 1 368 36 36 ARG CB C 31.418 0.450 1 369 36 36 ARG CG C 27.549 0.450 1 370 36 36 ARG CD C 44.067 0.450 1 371 36 36 ARG N N 116.267 0.450 1 372 37 37 GLY H H 7.972 0.040 1 373 37 37 GLY HA2 H 4.009 0.040 2 374 37 37 GLY HA3 H 3.751 0.040 2 375 37 37 GLY C C 173.661 0.450 1 376 37 37 GLY CA C 46.270 0.450 1 377 37 37 GLY N N 109.299 0.450 1 378 38 38 ASP H H 7.838 0.040 1 379 38 38 ASP HA H 4.715 0.040 1 380 38 38 ASP HB2 H 2.685 0.040 2 381 38 38 ASP HB3 H 2.434 0.040 2 382 38 38 ASP C C 175.405 0.450 1 383 38 38 ASP CA C 53.171 0.450 1 384 38 38 ASP CB C 41.640 0.450 1 385 38 38 ASP N N 119.246 0.450 1 386 39 39 TYR H H 8.202 0.040 1 387 39 39 TYR HA H 4.527 0.040 1 388 39 39 TYR HB2 H 3.149 0.040 2 389 39 39 TYR HB3 H 2.813 0.040 2 390 39 39 TYR HD1 H 7.123 0.040 3 391 39 39 TYR HD2 H 7.038 0.040 3 392 39 39 TYR HE1 H 6.808 0.040 3 393 39 39 TYR HE2 H 6.808 0.040 3 394 39 39 TYR C C 176.937 0.450 1 395 39 39 TYR CA C 58.128 0.450 1 396 39 39 TYR CB C 38.588 0.450 1 397 39 39 TYR CD1 C 133.331 0.450 3 398 39 39 TYR CD2 C 133.331 0.450 3 399 39 39 TYR CE1 C 118.347 0.450 3 400 39 39 TYR CE2 C 118.347 0.450 3 401 39 39 TYR N N 121.210 0.450 1 402 40 40 ASN H H 8.393 0.040 1 403 40 40 ASN HA H 4.619 0.040 1 404 40 40 ASN HB2 H 2.939 0.040 2 405 40 40 ASN HB3 H 2.839 0.040 2 406 40 40 ASN HD21 H 8.077 0.040 2 407 40 40 ASN HD22 H 7.131 0.040 2 408 40 40 ASN C C 175.853 0.450 1 409 40 40 ASN CA C 54.383 0.450 1 410 40 40 ASN CB C 39.506 0.450 1 411 40 40 ASN N N 120.622 0.450 1 412 40 40 ASN ND2 N 115.378 0.450 1 413 41 41 GLY H H 8.103 0.040 1 414 41 41 GLY HA2 H 3.995 0.040 2 415 41 41 GLY HA3 H 3.862 0.040 2 416 41 41 GLY C C 173.926 0.450 1 417 41 41 GLY CA C 45.930 0.450 1 418 41 41 GLY N N 107.971 0.450 1 419 42 42 LYS H H 8.652 0.040 1 420 42 42 LYS HA H 4.489 0.040 1 421 42 42 LYS HB2 H 2.014 0.040 2 422 42 42 LYS HB3 H 1.846 0.040 2 423 42 42 LYS HG2 H 1.494 0.040 2 424 42 42 LYS HG3 H 1.405 0.040 2 425 42 42 LYS HD2 H 1.664 0.040 2 426 42 42 LYS HD3 H 1.664 0.040 2 427 42 42 LYS HE2 H 2.972 0.040 2 428 42 42 LYS HE3 H 2.972 0.040 2 429 42 42 LYS C C 176.201 0.450 1 430 42 42 LYS CA C 57.709 0.450 1 431 42 42 LYS CB C 34.345 0.450 1 432 42 42 LYS CG C 25.403 0.450 1 433 42 42 LYS CD C 29.152 0.450 1 434 42 42 LYS CE C 42.271 0.450 1 435 42 42 LYS N N 119.472 0.450 1 436 43 43 VAL H H 7.840 0.040 1 437 43 43 VAL HA H 5.330 0.040 1 438 43 43 VAL HB H 1.994 0.040 1 439 43 43 VAL HG1 H 0.895 0.040 2 440 43 43 VAL HG2 H 0.822 0.040 2 441 43 43 VAL C C 174.906 0.450 1 442 43 43 VAL CA C 59.264 0.450 1 443 43 43 VAL CB C 35.953 0.450 1 444 43 43 VAL CG1 C 22.326 0.450 2 445 43 43 VAL CG2 C 18.572 0.450 2 446 43 43 VAL N N 112.852 0.450 1 447 44 44 LEU H H 8.610 0.040 1 448 44 44 LEU HA H 4.789 0.040 1 449 44 44 LEU HB2 H 1.787 0.040 2 450 44 44 LEU HB3 H 1.383 0.040 2 451 44 44 LEU HG H 1.541 0.040 1 452 44 44 LEU HD1 H 0.994 0.040 2 453 44 44 LEU HD2 H 0.866 0.040 2 454 44 44 LEU C C 175.260 0.450 1 455 44 44 LEU CA C 53.876 0.450 1 456 44 44 LEU CB C 47.498 0.450 1 457 44 44 LEU CG C 27.177 0.450 1 458 44 44 LEU CD1 C 24.265 0.450 2 459 44 44 LEU CD2 C 26.352 0.450 2 460 44 44 LEU N N 123.642 0.450 1 461 45 45 SER H H 9.111 0.040 1 462 45 45 SER HA H 5.052 0.040 1 463 45 45 SER HB2 H 3.875 0.040 2 464 45 45 SER HB3 H 3.875 0.040 2 465 45 45 SER C C 174.246 0.450 1 466 45 45 SER CA C 58.852 0.450 1 467 45 45 SER CB C 63.509 0.450 1 468 45 45 SER N N 124.267 0.450 1 469 46 46 ILE H H 8.542 0.040 1 470 46 46 ILE HA H 4.780 0.040 1 471 46 46 ILE HB H 2.268 0.040 1 472 46 46 ILE HG12 H 1.374 0.040 2 473 46 46 ILE HG13 H 0.957 0.040 2 474 46 46 ILE HG2 H 0.864 0.040 1 475 46 46 ILE HD1 H 0.689 0.040 1 476 46 46 ILE C C 174.199 0.450 1 477 46 46 ILE CA C 59.602 0.450 1 478 46 46 ILE CB C 41.595 0.450 1 479 46 46 ILE CG1 C 26.185 0.450 1 480 46 46 ILE CG2 C 17.934 0.450 1 481 46 46 ILE CD1 C 13.314 0.450 1 482 46 46 ILE N N 118.924 0.450 1 483 47 47 ARG H H 9.488 0.040 1 484 47 47 ARG HA H 4.865 0.040 1 485 47 47 ARG HB2 H 2.253 0.040 2 486 47 47 ARG HB3 H 1.830 0.040 2 487 47 47 ARG HG2 H 1.746 0.040 2 488 47 47 ARG HG3 H 1.746 0.040 2 489 47 47 ARG HD2 H 3.318 0.040 2 490 47 47 ARG HD3 H 3.271 0.040 2 491 47 47 ARG C C 178.511 0.450 1 492 47 47 ARG CA C 54.508 0.450 1 493 47 47 ARG CB C 33.318 0.450 1 494 47 47 ARG CG C 27.684 0.450 1 495 47 47 ARG CD C 43.656 0.450 1 496 47 47 ARG N N 119.572 0.450 1 497 48 48 GLN H H 9.350 0.040 1 498 48 48 GLN HA H 3.818 0.040 1 499 48 48 GLN HB2 H 2.154 0.040 2 500 48 48 GLN HB3 H 2.154 0.040 2 501 48 48 GLN HG2 H 2.428 0.040 2 502 48 48 GLN HG3 H 2.428 0.040 2 503 48 48 GLN HE21 H 7.666 0.040 2 504 48 48 GLN HE22 H 6.879 0.040 2 505 48 48 GLN C C 178.972 0.450 1 506 48 48 GLN CA C 60.527 0.450 1 507 48 48 GLN CB C 28.284 0.450 1 508 48 48 GLN CG C 34.361 0.450 1 509 48 48 GLN N N 122.809 0.450 1 510 48 48 GLN NE2 N 111.301 0.450 1 511 49 49 ASP H H 8.855 0.040 1 512 49 49 ASP HA H 4.360 0.040 1 513 49 49 ASP HB2 H 2.711 0.040 2 514 49 49 ASP HB3 H 2.556 0.040 2 515 49 49 ASP C C 178.758 0.450 1 516 49 49 ASP CA C 57.357 0.450 1 517 49 49 ASP CB C 40.483 0.450 1 518 49 49 ASP N N 115.682 0.450 1 519 50 50 ASP H H 7.519 0.040 1 520 50 50 ASP HA H 4.612 0.040 1 521 50 50 ASP HB2 H 3.301 0.040 2 522 50 50 ASP HB3 H 2.688 0.040 2 523 50 50 ASP C C 177.865 0.450 1 524 50 50 ASP CA C 58.075 0.450 1 525 50 50 ASP CB C 41.639 0.450 1 526 50 50 ASP N N 117.926 0.450 1 527 51 51 LEU H H 7.444 0.040 1 528 51 51 LEU HA H 3.912 0.040 1 529 51 51 LEU HB2 H 1.762 0.040 2 530 51 51 LEU HB3 H 1.561 0.040 2 531 51 51 LEU HG H 1.559 0.040 1 532 51 51 LEU HD1 H 0.802 0.040 2 533 51 51 LEU HD2 H 0.689 0.040 2 534 51 51 LEU C C 178.254 0.450 1 535 51 51 LEU CA C 58.129 0.450 1 536 51 51 LEU CB C 41.397 0.450 1 537 51 51 LEU CG C 27.133 0.450 1 538 51 51 LEU CD1 C 24.719 0.450 2 539 51 51 LEU CD2 C 23.339 0.450 2 540 51 51 LEU N N 118.893 0.450 1 541 52 52 ARG H H 7.757 0.040 1 542 52 52 ARG HA H 3.910 0.040 1 543 52 52 ARG HB2 H 2.005 0.040 2 544 52 52 ARG HB3 H 2.005 0.040 2 545 52 52 ARG HG2 H 1.825 0.040 2 546 52 52 ARG HG3 H 1.566 0.040 2 547 52 52 ARG HD2 H 3.258 0.040 2 548 52 52 ARG HD3 H 3.258 0.040 2 549 52 52 ARG C C 178.886 0.450 1 550 52 52 ARG CA C 60.285 0.450 1 551 52 52 ARG CB C 29.818 0.450 1 552 52 52 ARG CG C 28.321 0.450 1 553 52 52 ARG CD C 43.578 0.450 1 554 52 52 ARG N N 117.366 0.450 1 555 53 53 THR H H 7.973 0.040 1 556 53 53 THR HA H 3.924 0.040 1 557 53 53 THR HB H 4.309 0.040 1 558 53 53 THR HG2 H 1.287 0.040 1 559 53 53 THR C C 176.626 0.450 1 560 53 53 THR CA C 67.001 0.450 1 561 53 53 THR CB C 68.759 0.450 1 562 53 53 THR CG2 C 22.793 0.450 1 563 53 53 THR N N 118.266 0.450 1 564 54 54 LEU H H 8.355 0.040 1 565 54 54 LEU HA H 3.809 0.040 1 566 54 54 LEU HB2 H 1.830 0.040 2 567 54 54 LEU HB3 H 1.183 0.040 2 568 54 54 LEU HG H 1.168 0.040 1 569 54 54 LEU HD1 H 0.671 0.040 2 570 54 54 LEU HD2 H 0.591 0.040 2 571 54 54 LEU C C 177.755 0.450 1 572 54 54 LEU CA C 57.823 0.450 1 573 54 54 LEU CB C 43.089 0.450 1 574 54 54 LEU CG C 27.480 0.450 1 575 54 54 LEU CD1 C 24.294 0.450 2 576 54 54 LEU CD2 C 24.918 0.450 2 577 54 54 LEU N N 122.030 0.450 1 578 55 55 ALA H H 8.195 0.040 1 579 55 55 ALA HA H 3.892 0.040 1 580 55 55 ALA HB H 1.559 0.040 1 581 55 55 ALA C C 179.192 0.450 1 582 55 55 ALA CA C 56.505 0.450 1 583 55 55 ALA CB C 17.164 0.450 1 584 55 55 ALA N N 122.634 0.450 1 585 56 56 VAL H H 7.402 0.040 1 586 56 56 VAL HA H 3.861 0.040 1 587 56 56 VAL HB H 2.399 0.040 1 588 56 56 VAL HG1 H 1.171 0.040 2 589 56 56 VAL HG2 H 0.997 0.040 2 590 56 56 VAL C C 180.389 0.450 1 591 56 56 VAL CA C 66.587 0.450 1 592 56 56 VAL CB C 31.693 0.450 1 593 56 56 VAL CG1 C 22.875 0.450 2 594 56 56 VAL CG2 C 21.628 0.450 2 595 56 56 VAL N N 118.079 0.450 1 596 57 57 ILE H H 7.893 0.040 1 597 57 57 ILE HA H 3.604 0.040 1 598 57 57 ILE HB H 2.005 0.040 1 599 57 57 ILE HG12 H 1.775 0.040 2 600 57 57 ILE HG13 H 1.075 0.040 2 601 57 57 ILE HG2 H 0.654 0.040 1 602 57 57 ILE HD1 H 0.797 0.040 1 603 57 57 ILE C C 177.942 0.450 1 604 57 57 ILE CA C 65.843 0.450 1 605 57 57 ILE CB C 38.386 0.450 1 606 57 57 ILE CG1 C 29.612 0.450 1 607 57 57 ILE CG2 C 17.242 0.450 1 608 57 57 ILE CD1 C 14.220 0.450 1 609 57 57 ILE N N 122.536 0.450 1 610 58 58 TYR H H 8.319 0.040 1 611 58 58 TYR HA H 4.131 0.040 1 612 58 58 TYR HB2 H 3.139 0.040 2 613 58 58 TYR HB3 H 2.709 0.040 2 614 58 58 TYR HD1 H 7.352 0.040 3 615 58 58 TYR HD2 H 7.278 0.040 3 616 58 58 TYR HE1 H 6.944 0.040 3 617 58 58 TYR HE2 H 6.886 0.040 3 618 58 58 TYR C C 174.728 0.450 1 619 58 58 TYR CA C 60.764 0.450 1 620 58 58 TYR CB C 39.027 0.450 1 621 58 58 TYR CD1 C 133.527 0.450 3 622 58 58 TYR CD2 C 133.527 0.450 3 623 58 58 TYR CE1 C 117.326 0.450 3 624 58 58 TYR CE2 C 117.326 0.450 3 625 58 58 TYR N N 117.060 0.450 1 626 59 59 ASP H H 8.177 0.040 1 627 59 59 ASP HA H 4.350 0.040 1 628 59 59 ASP HB2 H 3.265 0.040 2 629 59 59 ASP HB3 H 2.384 0.040 2 630 59 59 ASP C C 174.853 0.450 1 631 59 59 ASP CA C 55.113 0.450 1 632 59 59 ASP CB C 39.812 0.450 1 633 59 59 ASP N N 122.545 0.450 1 634 60 60 GLN H H 8.424 0.040 1 635 60 60 GLN HA H 4.730 0.040 1 636 60 60 GLN HB2 H 2.018 0.040 2 637 60 60 GLN HB3 H 1.541 0.040 2 638 60 60 GLN HG2 H 2.381 0.040 2 639 60 60 GLN HG3 H 2.299 0.040 2 640 60 60 GLN HE21 H 7.084 0.040 2 641 60 60 GLN HE22 H 6.305 0.040 2 642 60 60 GLN C C 174.853 0.450 1 643 60 60 GLN CA C 53.513 0.450 1 644 60 60 GLN CB C 34.384 0.450 1 645 60 60 GLN CG C 33.793 0.450 1 646 60 60 GLN N N 116.007 0.450 1 647 60 60 GLN NE2 N 107.004 0.450 1 648 61 61 SER H H 8.424 0.040 1 649 61 61 SER HA H 4.783 0.040 1 650 61 61 SER HB2 H 4.278 0.040 2 651 61 61 SER HB3 H 3.964 0.040 2 652 61 61 SER CA C 56.443 0.450 1 653 61 61 SER CB C 62.811 0.450 1 654 61 61 SER N N 116.009 0.450 1 655 62 62 PRO HA H 4.036 0.040 1 656 62 62 PRO HB2 H 2.047 0.040 2 657 62 62 PRO HB3 H 2.047 0.040 2 658 62 62 PRO HG2 H 2.304 0.040 2 659 62 62 PRO HG3 H 1.902 0.040 2 660 62 62 PRO HD2 H 3.939 0.040 2 661 62 62 PRO HD3 H 3.939 0.040 2 662 62 62 PRO C C 179.161 0.450 1 663 62 62 PRO CA C 66.496 0.450 1 664 62 62 PRO CB C 31.780 0.450 1 665 62 62 PRO CG C 28.501 0.450 1 666 62 62 PRO CD C 50.151 0.450 1 667 63 63 SER H H 8.596 0.040 1 668 63 63 SER HA H 4.838 0.040 1 669 63 63 SER HB2 H 4.047 0.040 2 670 63 63 SER HB3 H 3.867 0.040 2 671 63 63 SER C C 176.141 0.450 1 672 63 63 SER CB C 62.293 0.450 1 673 63 63 SER N N 114.103 0.450 1 674 64 64 VAL H H 7.381 0.040 1 675 64 64 VAL HA H 3.561 0.040 1 676 64 64 VAL HB H 2.059 0.040 1 677 64 64 VAL HG1 H 0.978 0.040 2 678 64 64 VAL HG2 H 0.866 0.040 2 679 64 64 VAL C C 178.754 0.450 1 680 64 64 VAL CA C 66.432 0.450 1 681 64 64 VAL CB C 32.017 0.450 1 682 64 64 VAL CG1 C 23.572 0.450 2 683 64 64 VAL CG2 C 20.828 0.450 2 684 64 64 VAL N N 125.461 0.450 1 685 65 65 LEU H H 8.437 0.040 1 686 65 65 LEU HA H 3.899 0.040 1 687 65 65 LEU HB2 H 1.660 0.040 2 688 65 65 LEU HB3 H 1.403 0.040 2 689 65 65 LEU HG H 1.278 0.040 1 690 65 65 LEU HD1 H 0.619 0.040 2 691 65 65 LEU HD2 H 0.405 0.040 2 692 65 65 LEU C C 178.836 0.450 1 693 65 65 LEU CA C 57.312 0.450 1 694 65 65 LEU CB C 41.255 0.450 1 695 65 65 LEU CG C 27.123 0.450 1 696 65 65 LEU CD1 C 25.582 0.450 2 697 65 65 LEU CD2 C 23.316 0.450 2 698 65 65 LEU N N 121.843 0.450 1 699 66 66 THR H H 8.079 0.040 1 700 66 66 THR HA H 3.321 0.040 1 701 66 66 THR HB H 4.144 0.040 1 702 66 66 THR HG2 H 0.908 0.040 1 703 66 66 THR C C 175.591 0.450 1 704 66 66 THR CA C 69.056 0.450 1 705 66 66 THR CB C 67.992 0.450 1 706 66 66 THR CG2 C 20.768 0.450 1 707 66 66 THR N N 115.794 0.450 1 708 67 67 GLU H H 7.594 0.040 1 709 67 67 GLU HA H 3.841 0.040 1 710 67 67 GLU HB2 H 2.014 0.040 2 711 67 67 GLU HB3 H 2.014 0.040 2 712 67 67 GLU HG2 H 2.339 0.040 2 713 67 67 GLU HG3 H 2.339 0.040 2 714 67 67 GLU C C 179.342 0.450 1 715 67 67 GLU CA C 59.225 0.450 1 716 67 67 GLU CB C 28.921 0.450 1 717 67 67 GLU CG C 35.643 0.450 1 718 67 67 GLU N N 118.543 0.450 1 719 68 68 GLN H H 7.847 0.040 1 720 68 68 GLN HA H 3.700 0.040 1 721 68 68 GLN HB2 H 1.740 0.040 2 722 68 68 GLN HB3 H 1.571 0.040 2 723 68 68 GLN HG2 H 1.482 0.040 2 724 68 68 GLN HG3 H 1.272 0.040 2 725 68 68 GLN HE21 H 6.674 0.040 2 726 68 68 GLN HE22 H 5.997 0.040 2 727 68 68 GLN C C 177.403 0.450 1 728 68 68 GLN CA C 58.394 0.450 1 729 68 68 GLN CB C 28.374 0.450 1 730 68 68 GLN CG C 33.785 0.450 1 731 68 68 GLN N N 120.882 0.450 1 732 68 68 GLN NE2 N 111.940 0.450 1 733 69 69 LEU H H 7.986 0.040 1 734 69 69 LEU HA H 3.473 0.040 1 735 69 69 LEU HB2 H 1.790 0.040 2 736 69 69 LEU HB3 H 1.158 0.040 2 737 69 69 LEU HG H 1.652 0.040 1 738 69 69 LEU HD1 H 0.508 0.040 2 739 69 69 LEU HD2 H 0.489 0.040 2 740 69 69 LEU C C 180.177 0.450 1 741 69 69 LEU CA C 58.413 0.450 1 742 69 69 LEU CB C 40.971 0.450 1 743 69 69 LEU CG C 27.563 0.450 1 744 69 69 LEU CD1 C 24.635 0.450 2 745 69 69 LEU CD2 C 24.006 0.450 2 746 69 69 LEU N N 118.421 0.450 1 747 70 70 ILE H H 8.262 0.040 1 748 70 70 ILE HA H 4.160 0.040 1 749 70 70 ILE HB H 1.731 0.040 1 750 70 70 ILE HG12 H 1.681 0.040 2 751 70 70 ILE HG13 H 0.698 0.040 2 752 70 70 ILE HG2 H 0.863 0.040 1 753 70 70 ILE HD1 H 0.684 0.040 1 754 70 70 ILE C C 180.910 0.450 1 755 70 70 ILE CA C 65.050 0.450 1 756 70 70 ILE CB C 38.345 0.450 1 757 70 70 ILE CG1 C 28.776 0.450 1 758 70 70 ILE CG2 C 16.965 0.450 1 759 70 70 ILE CD1 C 15.960 0.450 1 760 70 70 ILE N N 121.346 0.450 1 761 71 71 SER H H 8.388 0.040 1 762 71 71 SER HA H 4.273 0.040 1 763 71 71 SER HB2 H 3.962 0.040 2 764 71 71 SER HB3 H 3.962 0.040 2 765 71 71 SER C C 177.045 0.450 1 766 71 71 SER CA C 62.544 0.450 1 767 71 71 SER CB C 62.839 0.450 1 768 71 71 SER N N 120.236 0.450 1 769 72 72 TRP H H 8.066 0.040 1 770 72 72 TRP HA H 4.926 0.040 1 771 72 72 TRP HB2 H 3.374 0.040 2 772 72 72 TRP HB3 H 3.314 0.040 2 773 72 72 TRP HD1 H 7.146 0.040 1 774 72 72 TRP HE1 H 10.186 0.040 1 775 72 72 TRP HE3 H 7.105 0.040 1 776 72 72 TRP HZ2 H 7.282 0.040 1 777 72 72 TRP HZ3 H 6.707 0.040 1 778 72 72 TRP HH2 H 6.889 0.040 1 779 72 72 TRP C C 176.839 0.450 1 780 72 72 TRP CA C 55.764 0.450 1 781 72 72 TRP CB C 31.264 0.450 1 782 72 72 TRP CD1 C 124.545 0.450 1 783 72 72 TRP CE3 C 119.246 0.450 1 784 72 72 TRP CZ2 C 114.732 0.450 1 785 72 72 TRP CZ3 C 121.055 0.450 1 786 72 72 TRP CH2 C 124.143 0.450 1 787 72 72 TRP N N 119.364 0.450 1 788 72 72 TRP NE1 N 127.724 0.450 1 789 73 73 GLY H H 8.242 0.040 1 790 73 73 GLY HA2 H 4.255 0.040 2 791 73 73 GLY HA3 H 4.084 0.040 2 792 73 73 GLY C C 174.697 0.450 1 793 73 73 GLY CA C 45.403 0.450 1 794 73 73 GLY N N 106.514 0.450 1 795 74 74 VAL H H 7.834 0.040 1 796 74 74 VAL HA H 4.197 0.040 1 797 74 74 VAL HB H 2.328 0.040 1 798 74 74 VAL HG1 H 1.123 0.040 2 799 74 74 VAL HG2 H 1.061 0.040 2 800 74 74 VAL C C 174.015 0.450 1 801 74 74 VAL CA C 63.113 0.450 1 802 74 74 VAL CB C 32.849 0.450 1 803 74 74 VAL CG1 C 22.465 0.450 2 804 74 74 VAL CG2 C 22.709 0.450 2 805 74 74 VAL N N 114.793 0.450 1 806 75 75 LEU H H 6.898 0.040 1 807 75 75 LEU HA H 4.911 0.040 1 808 75 75 LEU HB2 H 1.490 0.040 2 809 75 75 LEU HB3 H 1.067 0.040 2 810 75 75 LEU HG H 1.516 0.040 1 811 75 75 LEU HD1 H 0.877 0.040 2 812 75 75 LEU HD2 H 0.820 0.040 2 813 75 75 LEU C C 175.022 0.450 1 814 75 75 LEU CA C 52.632 0.450 1 815 75 75 LEU CB C 47.158 0.450 1 816 75 75 LEU CG C 27.040 0.450 1 817 75 75 LEU CD1 C 25.327 0.450 2 818 75 75 LEU CD2 C 26.103 0.450 2 819 75 75 LEU N N 118.357 0.450 1 820 76 76 ASP H H 8.412 0.040 1 821 76 76 ASP HA H 4.603 0.040 1 822 76 76 ASP HB2 H 2.777 0.040 2 823 76 76 ASP HB3 H 2.777 0.040 2 824 76 76 ASP C C 176.384 0.450 1 825 76 76 ASP CA C 54.383 0.450 1 826 76 76 ASP CB C 43.227 0.450 1 827 76 76 ASP N N 122.400 0.450 1 828 77 77 ALA H H 8.601 0.040 1 829 77 77 ALA HA H 4.054 0.040 1 830 77 77 ALA HB H 1.458 0.040 1 831 77 77 ALA C C 179.068 0.450 1 832 77 77 ALA CA C 54.731 0.450 1 833 77 77 ALA CB C 18.749 0.450 1 834 77 77 ALA N N 123.828 0.450 1 835 78 78 ASP H H 8.791 0.040 1 836 78 78 ASP HA H 4.513 0.040 1 837 78 78 ASP HB2 H 2.748 0.040 2 838 78 78 ASP HB3 H 2.653 0.040 2 839 78 78 ASP C C 174.868 0.450 1 840 78 78 ASP CA C 56.278 0.450 1 841 78 78 ASP CB C 40.908 0.450 1 842 78 78 ASP N N 118.882 0.450 1 843 79 79 ALA H H 8.287 0.040 1 844 79 79 ALA HA H 4.001 0.040 1 845 79 79 ALA HB H 1.445 0.040 1 846 79 79 ALA C C 178.803 0.450 1 847 79 79 ALA CA C 54.391 0.450 1 848 79 79 ALA CB C 19.920 0.450 1 849 79 79 ALA N N 121.027 0.450 1 850 80 80 ARG H H 7.689 0.040 1 851 80 80 ARG HA H 3.924 0.040 1 852 80 80 ARG HB2 H 1.816 0.040 2 853 80 80 ARG HB3 H 1.758 0.040 2 854 80 80 ARG HG2 H 1.614 0.040 2 855 80 80 ARG HG3 H 1.614 0.040 2 856 80 80 ARG HD2 H 3.274 0.040 2 857 80 80 ARG HD3 H 3.096 0.040 2 858 80 80 ARG C C 178.254 0.450 1 859 80 80 ARG CA C 59.229 0.450 1 860 80 80 ARG CB C 30.257 0.450 1 861 80 80 ARG CG C 28.336 0.450 1 862 80 80 ARG CD C 43.440 0.450 1 863 80 80 ARG N N 115.805 0.450 1 864 81 81 ARG H H 7.782 0.040 1 865 81 81 ARG HA H 4.206 0.040 1 866 81 81 ARG HB2 H 1.895 0.040 2 867 81 81 ARG HB3 H 1.895 0.040 2 868 81 81 ARG HG2 H 1.623 0.040 2 869 81 81 ARG HG3 H 1.623 0.040 2 870 81 81 ARG HD2 H 3.259 0.040 2 871 81 81 ARG HD3 H 3.259 0.040 2 872 81 81 ARG C C 177.214 0.450 1 873 81 81 ARG CA C 57.693 0.450 1 874 81 81 ARG CB C 30.242 0.450 1 875 81 81 ARG CG C 27.951 0.450 1 876 81 81 ARG CD C 43.509 0.450 1 877 81 81 ARG N N 117.554 0.450 1 878 82 82 ALA H H 7.875 0.040 1 879 82 82 ALA HA H 4.279 0.040 1 880 82 82 ALA HB H 1.444 0.040 1 881 82 82 ALA C C 177.798 0.450 1 882 82 82 ALA CA C 53.255 0.450 1 883 82 82 ALA CB C 19.563 0.450 1 884 82 82 ALA N N 121.590 0.450 1 885 83 83 VAL H H 7.503 0.040 1 886 83 83 VAL HA H 4.141 0.040 1 887 83 83 VAL HB H 2.122 0.040 1 888 83 83 VAL HG1 H 0.902 0.040 2 889 83 83 VAL HG2 H 0.834 0.040 2 890 83 83 VAL C C 175.572 0.450 1 891 83 83 VAL CA C 62.041 0.450 1 892 83 83 VAL CB C 32.781 0.450 1 893 83 83 VAL CG1 C 20.493 0.450 2 894 83 83 VAL CG2 C 21.515 0.450 2 895 83 83 VAL N N 114.483 0.450 1 896 84 84 ALA H H 7.876 0.040 1 897 84 84 ALA HA H 4.321 0.040 1 898 84 84 ALA HB H 1.376 0.040 1 899 84 84 ALA C C 177.696 0.450 1 900 84 84 ALA CA C 52.771 0.450 1 901 84 84 ALA CB C 19.512 0.450 1 902 84 84 ALA N N 125.870 0.450 1 903 85 85 SER H H 8.521 0.040 1 904 85 85 SER HA H 4.396 0.040 1 905 85 85 SER HB2 H 3.869 0.040 2 906 85 85 SER HB3 H 3.869 0.040 2 907 85 85 SER CA C 58.393 0.450 1 908 85 85 SER CB C 63.915 0.450 1 909 85 85 SER N N 114.965 0.450 1 910 86 86 HIS HA H 4.666 0.040 1 911 86 86 HIS HB2 H 3.217 0.040 2 912 86 86 HIS HB3 H 3.122 0.040 2 913 86 86 HIS C C 174.868 0.450 1 914 86 86 HIS CA C 56.321 0.450 1 915 86 86 HIS CB C 30.312 0.450 1 916 87 87 ASP H H 8.326 0.040 1 917 87 87 ASP HA H 4.603 0.040 1 918 87 87 ASP HB2 H 2.690 0.040 2 919 87 87 ASP HB3 H 2.580 0.040 2 920 87 87 ASP C C 175.917 0.450 1 921 87 87 ASP CA C 54.577 0.450 1 922 87 87 ASP CB C 41.256 0.450 1 923 87 87 ASP N N 121.205 0.450 1 924 88 88 GLU H H 8.352 0.040 1 925 88 88 GLU HA H 4.317 0.040 1 926 88 88 GLU HB2 H 2.101 0.040 2 927 88 88 GLU HB3 H 1.934 0.040 2 928 88 88 GLU HG2 H 2.272 0.040 2 929 88 88 GLU HG3 H 2.272 0.040 2 930 88 88 GLU C C 175.455 0.450 1 931 88 88 GLU CA C 56.372 0.450 1 932 88 88 GLU CB C 30.373 0.450 1 933 88 88 GLU CG C 36.359 0.450 1 934 88 88 GLU N N 121.167 0.450 1 935 89 89 LEU H H 7.918 0.040 1 936 89 89 LEU HA H 4.165 0.040 1 937 89 89 LEU HB2 H 1.584 0.040 2 938 89 89 LEU HB3 H 1.584 0.040 2 939 89 89 LEU HD1 H 0.863 0.040 2 940 89 89 LEU HD2 H 0.905 0.040 2 941 89 89 LEU CA C 57.150 0.450 1 942 89 89 LEU CB C 43.446 0.450 1 943 89 89 LEU CD1 C 23.640 0.450 2 944 89 89 LEU CD2 C 25.344 0.450 2 945 89 89 LEU N N 128.871 0.450 1 stop_ save_