data_25732 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the cyanobacterial cytochrome b6f complex subunit PetP ; _BMRB_accession_number 25732 _BMRB_flat_file_name bmr25732.str _Entry_type original _Submission_date 2015-07-29 _Accession_date 2015-08-13 _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 Veit Sebastian . . 2 Ikegami Takahisa . . 3 Roegner Matthias . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 453 "13C chemical shifts" 347 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-09 update BMRB 'update entry citation' 2016-04-12 original author 'original release' stop_ _Original_release_date 2016-04-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The cyanobacterial cytochrome b6f subunit PetP adopts an SH3 fold in solution ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27033306 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Veit Sebastian . . 2 Nagadoi Aritaka . . 3 Rogner Matthias . . 4 Rexroth Sascha . . 5 Stoll Raphael . . 6 Ikegami Takahisa . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_volume 1857 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 705 _Page_last 714 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PetP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PetP $PetP 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_PetP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PetP _Molecular_mass 8916.176 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; MASWSHPQFEKIEGRMDVGQ KVRVCRIRDRVAQDIIQKLG QVGQITGFKMTDGSGVGVIV TFDDRSSTWFFEDEVEVVG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -14 MET 2 -13 ALA 3 -12 SER 4 -11 TRP 5 -10 SER 6 -9 HIS 7 -8 PRO 8 -7 GLN 9 -6 PHE 10 -5 GLU 11 -4 LYS 12 -3 ILE 13 -2 GLU 14 -1 GLY 15 0 ARG 16 1 MET 17 2 ASP 18 3 VAL 19 4 GLY 20 5 GLN 21 6 LYS 22 7 VAL 23 8 ARG 24 9 VAL 25 10 CYS 26 11 ARG 27 12 ILE 28 13 ARG 29 14 ASP 30 15 ARG 31 16 VAL 32 17 ALA 33 18 GLN 34 19 ASP 35 20 ILE 36 21 ILE 37 22 GLN 38 23 LYS 39 24 LEU 40 25 GLY 41 26 GLN 42 27 VAL 43 28 GLY 44 29 GLN 45 30 ILE 46 31 THR 47 32 GLY 48 33 PHE 49 34 LYS 50 35 MET 51 36 THR 52 37 ASP 53 38 GLY 54 39 SER 55 40 GLY 56 41 VAL 57 42 GLY 58 43 VAL 59 44 ILE 60 45 VAL 61 46 THR 62 47 PHE 63 48 ASP 64 49 ASP 65 50 ARG 66 51 SER 67 52 SER 68 53 THR 69 54 TRP 70 55 PHE 71 56 PHE 72 57 GLU 73 58 ASP 74 59 GLU 75 60 VAL 76 61 GLU 77 62 VAL 78 63 VAL 79 64 GLY 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 _Gene_mnemonic $PetP 'Thermosynechococcus elongatus BP-1' 197221 Bacteria . Thermosynechococcus 'Thermosynechococcus elongatus' tsr0524 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 $PetP 'recombinant technology' . Escherichia coli BL21 pASK-IBA7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_buffer _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PetP . mM 0.1 0.5 '[U-13C; U-15N]' 'sodium phosphate' 20 mM . . 'natural abundance' DTT 10 mM . . [U-2H] H2O 90 % . . 'natural abundance' D2O 10 % . . [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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_XPLOR _Saveframe_category software _Name XPLOR _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . 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 950 _Details '3D 1H-15N NOESY, 3D 1H-13C NOESY alliphatic' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details '3D 1H-13C NOESY aromatic' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX-600 _Field_strength 600 _Details '2D 1H-13C HSQC' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX-400 _Field_strength 400 _Details '2D 1H-13C HSQC, 3D CBCA(CO)NH, 3D HNCACB, 3D HN(CA)CO' save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_buffer save_ save_3D_1H-13C_NOESY_aromatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_buffer save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_buffer save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_buffer save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_buffer save_ save_2D_1H-13C_HSQC_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_buffer save_ save_2D_1H-13C_HSQC_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_buffer save_ save_2D_1H-13C_HSQC_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_buffer save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_buffer save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_buffer save_ save_3D_C(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_buffer save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_buffer save_ save_3D_HNCA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_buffer save_ save_3D_HNCACB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_buffer save_ save_3D_HBHA(CO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_buffer save_ save_3D_HN(CA)CO_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_buffer save_ save_3D_H(CCO)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_buffer save_ save_3D_HCCH-TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_buffer save_ save_3D_HCCH-COSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_buffer save_ ####################### # Sample conditions # ####################### save_sample_condition _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shifts _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 carbon' ppm 0 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 nitrogen ppm 0 external 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CA)CO' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_buffer stop_ _Sample_conditions_label $sample_condition _Chem_shift_reference_set_label $chemical_shifts _Mol_system_component_name PetP _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 -14 1 MET HE H 2.111 0.000 . 2 -14 1 MET CE C 17.227 0.000 . 3 -13 2 ALA HA H 4.001 0.000 . 4 -13 2 ALA HB H 1.296 0.000 . 5 -13 2 ALA CA C 51.799 0.000 . 6 -13 2 ALA CB C 19.314 0.000 . 7 -12 3 SER HA H 4.42 0.000 . 8 -12 3 SER HB2 H 3.779 0.000 . 9 -12 3 SER HB3 H 3.779 0.000 . 10 -12 3 SER C C 173.891 0.000 . 11 -12 3 SER CA C 58.363 0.000 . 12 -12 3 SER CB C 63.773 0.000 . 13 -11 4 TRP H H 8.11 0.000 . 14 -11 4 TRP HA H 4.69 0.000 . 15 -11 4 TRP HB2 H 3.214 0.000 . 16 -11 4 TRP HB3 H 3.245 0.000 . 17 -11 4 TRP HD1 H 7.196 0.000 . 18 -11 4 TRP HE1 H 10.144 0.000 . 19 -11 4 TRP HE3 H 7.534 0.000 . 20 -11 4 TRP HZ2 H 7.42 0.000 . 21 -11 4 TRP HZ3 H 7.05 0.000 . 22 -11 4 TRP HH2 H 7.151 0.000 . 23 -11 4 TRP C C 175.941 0.000 . 24 -11 4 TRP CA C 57.005 0.000 . 25 -11 4 TRP CB C 29.751 0.000 . 26 -11 4 TRP CD1 C 127.125 0.000 . 27 -11 4 TRP CE3 C 120.905 0.000 . 28 -11 4 TRP CZ2 C 114.456 0.000 . 29 -11 4 TRP CZ3 C 121.907 0.000 . 30 -11 4 TRP CH2 C 124.533 0.000 . 31 -11 4 TRP N N 122.436 0.000 . 32 -11 4 TRP NE1 N 129.626 0.000 . 33 -10 5 SER H H 8.013 0.000 . 34 -10 5 SER HA H 4.306 0.000 . 35 -10 5 SER HB2 H 3.61 0.000 . 36 -10 5 SER HB3 H 3.647 0.000 . 37 -10 5 SER C C 173.303 0.000 . 38 -10 5 SER CA C 58.231 0.000 . 39 -10 5 SER CB C 63.768 0.000 . 40 -10 5 SER N N 117.323 0.000 . 41 -9 6 HIS H H 8.075 0.000 . 42 -9 6 HIS HA H 4.722 0.000 . 43 -9 6 HIS HB2 H 2.955 0.000 . 44 -9 6 HIS HB3 H 3.034 0.000 . 45 -9 6 HIS HD2 H 7.057 0.000 . 46 -9 6 HIS HE1 H 8.014 0.000 . 47 -9 6 HIS CA C 54.409 0.000 . 48 -9 6 HIS CB C 30.136 0.000 . 49 -9 6 HIS CD2 C 120.053 0.000 . 50 -9 6 HIS CE1 C 137.595 0.000 . 51 -9 6 HIS N N 121.943 0.000 . 52 -8 7 PRO HA H 4.309 0.000 . 53 -8 7 PRO HB2 H 2.187 0.000 . 54 -8 7 PRO HB3 H 1.744 0.000 . 55 -8 7 PRO HG2 H 1.911 0.000 . 56 -8 7 PRO HG3 H 1.911 0.000 . 57 -8 7 PRO HD2 H 3.367 0.000 . 58 -8 7 PRO HD3 H 3.656 0.000 . 59 -8 7 PRO C C 176.913 0.000 . 60 -8 7 PRO CA C 63.621 0.000 . 61 -8 7 PRO CB C 32.107 0.000 . 62 -8 7 PRO CG C 27.411 0.000 . 63 -8 7 PRO CD C 50.694 0.000 . 64 -7 8 GLN H H 8.76 0.000 . 65 -7 8 GLN HA H 4.225 0.000 . 66 -7 8 GLN HB2 H 1.865 0.000 . 67 -7 8 GLN HB3 H 1.922 0.000 . 68 -7 8 GLN HG2 H 2.124 0.000 . 69 -7 8 GLN HG3 H 2.171 0.000 . 70 -7 8 GLN HE21 H 7.399 0.000 . 71 -7 8 GLN HE22 H 6.805 0.000 . 72 -7 8 GLN C C 175.762 0.000 . 73 -7 8 GLN CA C 56.198 0.000 . 74 -7 8 GLN CB C 29.271 0.000 . 75 -7 8 GLN CG C 33.73 0.000 . 76 -7 8 GLN N N 120.308 0.000 . 77 -7 8 GLN NE2 N 112.217 0.000 . 78 -6 9 PHE H H 8.108 0.000 . 79 -6 9 PHE HA H 4.634 0.000 . 80 -6 9 PHE HB2 H 2.954 0.000 . 81 -6 9 PHE HB3 H 3.164 0.000 . 82 -6 9 PHE HD1 H 7.185 0.000 . 83 -6 9 PHE HD2 H 7.185 0.000 . 84 -6 9 PHE HE1 H 7.252 0.000 . 85 -6 9 PHE HE2 H 7.252 0.000 . 86 -6 9 PHE HZ H 7.198 0.000 . 87 -6 9 PHE C C 175.494 0.000 . 88 -6 9 PHE CA C 57.514 0.000 . 89 -6 9 PHE CB C 39.516 0.000 . 90 -6 9 PHE CD1 C 131.751 0.000 . 91 -6 9 PHE CD2 C 131.751 0.000 . 92 -6 9 PHE CE1 C 131.311 0.000 . 93 -6 9 PHE CE2 C 131.311 0.000 . 94 -6 9 PHE CZ C 129.734 0.000 . 95 -6 9 PHE N N 119.981 0.000 . 96 -5 10 GLU H H 8.311 0.000 . 97 -5 10 GLU HA H 4.204 0.000 . 98 -5 10 GLU HB2 H 1.886 0.000 . 99 -5 10 GLU HB3 H 1.995 0.000 . 100 -5 10 GLU HG2 H 2.194 0.000 . 101 -5 10 GLU HG3 H 2.194 0.000 . 102 -5 10 GLU C C 175.928 0.000 . 103 -5 10 GLU CA C 56.791 0.000 . 104 -5 10 GLU CB C 30.522 0.000 . 105 -5 10 GLU CG C 36.242 0.000 . 106 -5 10 GLU N N 121.769 0.000 . 107 -4 11 LYS H H 8.223 0.000 . 108 -4 11 LYS HA H 4.297 0.000 . 109 -4 11 LYS HB2 H 1.726 0.000 . 110 -4 11 LYS HB3 H 1.818 0.000 . 111 -4 11 LYS HG2 H 1.339 0.000 . 112 -4 11 LYS HG3 H 1.389 0.000 . 113 -4 11 LYS HD2 H 1.654 0.000 . 114 -4 11 LYS HD3 H 1.654 0.000 . 115 -4 11 LYS HE2 H 2.954 0.000 . 116 -4 11 LYS HE3 H 2.954 0.000 . 117 -4 11 LYS C C 176.258 0.000 . 118 -4 11 LYS CA C 56.318 0.000 . 119 -4 11 LYS CB C 32.955 0.000 . 120 -4 11 LYS CG C 24.685 0.000 . 121 -4 11 LYS CD C 29.078 0.000 . 122 -4 11 LYS CE C 42.144 0.000 . 123 -4 11 LYS N N 121.469 0.000 . 124 -3 12 ILE H H 8.16 0.000 . 125 -3 12 ILE HA H 4.13 0.000 . 126 -3 12 ILE HB H 1.766 0.000 . 127 -3 12 ILE HG12 H 1.091 0.000 . 128 -3 12 ILE HG13 H 1.386 0.000 . 129 -3 12 ILE HG2 H 0.795 0.000 . 130 -3 12 ILE HD1 H 0.77 0.000 . 131 -3 12 ILE C C 176.001 0.000 . 132 -3 12 ILE CA C 61.282 0.000 . 133 -3 12 ILE CB C 38.874 0.000 . 134 -3 12 ILE CG1 C 27.66 0.000 . 135 -3 12 ILE CG2 C 17.501 0.000 . 136 -3 12 ILE CD1 C 13.075 0.000 . 137 -3 12 ILE N N 122.793 0.000 . 138 -2 13 GLU H H 8.517 0.000 . 139 -2 13 GLU HA H 4.236 0.000 . 140 -2 13 GLU HB2 H 1.904 0.000 . 141 -2 13 GLU HB3 H 1.98 0.000 . 142 -2 13 GLU HG2 H 2.212 0.000 . 143 -2 13 GLU HG3 H 2.212 0.000 . 144 -2 13 GLU C C 176.818 0.000 . 145 -2 13 GLU CA C 57.038 0.000 . 146 -2 13 GLU CB C 29.97 0.000 . 147 -2 13 GLU CG C 36.234 0.000 . 148 -2 13 GLU N N 124.596 0.000 . 149 -1 14 GLY H H 8.443 0.000 . 150 -1 14 GLY HA2 H 3.935 0.000 . 151 -1 14 GLY HA3 H 3.935 0.000 . 152 -1 14 GLY C C 173.879 0.000 . 153 -1 14 GLY CA C 45.378 0.000 . 154 -1 14 GLY N N 110.384 0.000 . 155 0 15 ARG H H 8.194 0.000 . 156 0 15 ARG HA H 4.386 0.000 . 157 0 15 ARG HB2 H 1.76 0.000 . 158 0 15 ARG HB3 H 1.817 0.000 . 159 0 15 ARG HG2 H 1.575 0.000 . 160 0 15 ARG HG3 H 1.548 0.000 . 161 0 15 ARG HD2 H 3.132 0.000 . 162 0 15 ARG HD3 H 3.132 0.000 . 163 0 15 ARG C C 176.062 0.000 . 164 0 15 ARG CA C 56.247 0.000 . 165 0 15 ARG CB C 31.505 0.000 . 166 0 15 ARG CG C 27.558 0.000 . 167 0 15 ARG CD C 43.29 0.000 . 168 0 15 ARG N N 120.036 0.000 . 169 1 16 MET H H 8.254 0.000 . 170 1 16 MET HA H 4.681 0.000 . 171 1 16 MET HB2 H 1.913 0.000 . 172 1 16 MET HB3 H 1.967 0.000 . 173 1 16 MET HG2 H 2.419 0.000 . 174 1 16 MET HG3 H 2.477 0.000 . 175 1 16 MET HE H 2.103 0.000 . 176 1 16 MET C C 173.856 0.000 . 177 1 16 MET CA C 55.65 0.000 . 178 1 16 MET CB C 34.424 0.000 . 179 1 16 MET CG C 32.841 0.000 . 180 1 16 MET CE C 18.265 0.000 . 181 1 16 MET N N 120.588 0.000 . 182 2 17 ASP H H 8.161 0.000 . 183 2 17 ASP HA H 5.134 0.000 . 184 2 17 ASP HB2 H 2.436 0.000 . 185 2 17 ASP HB3 H 2.634 0.000 . 186 2 17 ASP C C 175.412 0.000 . 187 2 17 ASP CA C 52.384 0.000 . 188 2 17 ASP CB C 44.326 0.000 . 189 2 17 ASP N N 119.513 0.000 . 190 3 18 VAL H H 8.754 0.000 . 191 3 18 VAL HA H 3.266 0.000 . 192 3 18 VAL HB H 1.885 0.000 . 193 3 18 VAL HG1 H 0.832 0.000 . 194 3 18 VAL HG2 H 0.832 0.000 . 195 3 18 VAL C C 177.1 0.000 . 196 3 18 VAL CA C 64.786 0.000 . 197 3 18 VAL CB C 31.509 0.000 . 198 3 18 VAL CG1 C 21.37 0.000 . 199 3 18 VAL CG2 C 22.077 0.000 . 200 3 18 VAL N N 119.91 0.000 . 201 4 19 GLY H H 8.946 0.000 . 202 4 19 GLY HA2 H 3.594 0.000 . 203 4 19 GLY HA3 H 4.49 0.000 . 204 4 19 GLY C C 174.896 0.000 . 205 4 19 GLY CA C 44.494 0.000 . 206 4 19 GLY N N 115.523 0.000 . 207 5 20 GLN H H 7.723 0.000 . 208 5 20 GLN HA H 4.326 0.000 . 209 5 20 GLN HB2 H 2.108 0.000 . 210 5 20 GLN HB3 H 2.337 0.000 . 211 5 20 GLN HG2 H 2.453 0.000 . 212 5 20 GLN HG3 H 2.421 0.000 . 213 5 20 GLN HE21 H 6.847 0.000 . 214 5 20 GLN HE22 H 7.755 0.000 . 215 5 20 GLN C C 175.167 0.000 . 216 5 20 GLN CA C 56.845 0.000 . 217 5 20 GLN CB C 30.403 0.000 . 218 5 20 GLN CG C 35.294 0.000 . 219 5 20 GLN N N 119.83 0.000 . 220 5 20 GLN NE2 N 112.204 0.000 . 221 6 21 LYS H H 8.745 0.000 . 222 6 21 LYS HA H 5.085 0.000 . 223 6 21 LYS HB2 H 1.507 0.000 . 224 6 21 LYS HB3 H 1.722 0.000 . 225 6 21 LYS HG2 H 1.256 0.000 . 226 6 21 LYS HG3 H 1.527 0.000 . 227 6 21 LYS HD2 H 1.534 0.000 . 228 6 21 LYS HD3 H 1.534 0.000 . 229 6 21 LYS HE2 H 2.879 0.000 . 230 6 21 LYS HE3 H 2.879 0.000 . 231 6 21 LYS C C 176.711 0.000 . 232 6 21 LYS CA C 55.452 0.000 . 233 6 21 LYS CB C 33.281 0.000 . 234 6 21 LYS CG C 25.174 0.000 . 235 6 21 LYS CD C 29.102 0.000 . 236 6 21 LYS CE C 41.948 0.000 . 237 6 21 LYS N N 122.615 0.000 . 238 7 22 VAL H H 8.811 0.000 . 239 7 22 VAL HA H 5.344 0.000 . 240 7 22 VAL HB H 1.772 0.000 . 241 7 22 VAL HG1 H 0.752 0.000 . 242 7 22 VAL HG2 H 0.449 0.000 . 243 7 22 VAL C C 172.77 0.000 . 244 7 22 VAL CA C 57.676 0.000 . 245 7 22 VAL CB C 36.314 0.000 . 246 7 22 VAL CG1 C 22.893 0.000 . 247 7 22 VAL CG2 C 18.978 0.000 . 248 7 22 VAL N N 113.351 0.000 . 249 8 23 ARG H H 9.114 0.000 . 250 8 23 ARG HA H 5.166 0.000 . 251 8 23 ARG HB2 H 1.433 0.000 . 252 8 23 ARG HB3 H 1.671 0.000 . 253 8 23 ARG HG2 H 1.178 0.000 . 254 8 23 ARG HG3 H 1.178 0.000 . 255 8 23 ARG HD2 H 3.103 0.000 . 256 8 23 ARG HD3 H 3.066 0.000 . 257 8 23 ARG C C 176.287 0.000 . 258 8 23 ARG CA C 53.136 0.000 . 259 8 23 ARG CB C 34.138 0.000 . 260 8 23 ARG CG C 27.445 0.000 . 261 8 23 ARG CD C 43.284 0.000 . 262 8 23 ARG N N 120.766 0.000 . 263 9 24 VAL H H 8.219 0.000 . 264 9 24 VAL HA H 3.905 0.000 . 265 9 24 VAL HB H 2.311 0.000 . 266 9 24 VAL HG1 H 0.573 0.000 . 267 9 24 VAL HG2 H 0.337 0.000 . 268 9 24 VAL C C 176.341 0.000 . 269 9 24 VAL CA C 63.174 0.000 . 270 9 24 VAL CB C 30.452 0.000 . 271 9 24 VAL CG1 C 21.695 0.000 . 272 9 24 VAL CG2 C 20.229 0.000 . 273 9 24 VAL N N 126.339 0.000 . 274 10 25 CYS H H 8.984 0.000 . 275 10 25 CYS HA H 4.71 0.000 . 276 10 25 CYS HB2 H 2.595 0.000 . 277 10 25 CYS HB3 H 2.906 0.000 . 278 10 25 CYS C C 173.817 0.000 . 279 10 25 CYS CA C 58.459 0.000 . 280 10 25 CYS CB C 30.189 0.000 . 281 10 25 CYS N N 127.559 0.000 . 282 11 26 ARG H H 8.131 0.000 . 283 11 26 ARG HA H 4.434 0.000 . 284 11 26 ARG HB2 H 1.762 0.000 . 285 11 26 ARG HB3 H 1.97 0.000 . 286 11 26 ARG HG2 H 1.415 0.000 . 287 11 26 ARG HG3 H 1.571 0.000 . 288 11 26 ARG HD2 H 3.154 0.000 . 289 11 26 ARG HD3 H 3.154 0.000 . 290 11 26 ARG C C 171.933 0.000 . 291 11 26 ARG CA C 55.679 0.000 . 292 11 26 ARG CB C 32.331 0.000 . 293 11 26 ARG CG C 26.866 0.000 . 294 11 26 ARG CD C 43.252 0.000 . 295 11 26 ARG N N 121.997 0.000 . 296 12 27 ILE H H 8.08 0.000 . 297 12 27 ILE HA H 4.752 0.000 . 298 12 27 ILE HB H 1.851 0.000 . 299 12 27 ILE HG12 H 1.255 0.000 . 300 12 27 ILE HG13 H 1.405 0.000 . 301 12 27 ILE HG2 H 1.001 0.000 . 302 12 27 ILE HD1 H 0.835 0.000 . 303 12 27 ILE C C 177.179 0.000 . 304 12 27 ILE CA C 59.045 0.000 . 305 12 27 ILE CB C 39.43 0.000 . 306 12 27 ILE CG2 C 18.366 0.000 . 307 12 27 ILE CD1 C 12.688 0.000 . 308 12 27 ILE N N 116.719 0.000 . 309 13 28 ARG H H 10.669 0.000 . 310 13 28 ARG C C 175.927 0.000 . 311 13 28 ARG CA C 56.885 0.000 . 312 13 28 ARG CB C 32.35 0.000 . 313 13 28 ARG CG C 26.735 0.000 . 314 13 28 ARG CD C 44.397 0.000 . 315 13 28 ARG N N 128.544 0.000 . 316 14 29 ASP H H 8.348 0.000 . 317 14 29 ASP HA H 4.534 0.000 . 318 14 29 ASP HB2 H 2.74 0.000 . 319 14 29 ASP HB3 H 2.74 0.000 . 320 14 29 ASP C C 174.862 0.000 . 321 14 29 ASP CA C 55.042 0.000 . 322 14 29 ASP CB C 39.984 0.000 . 323 14 29 ASP N N 117.1 0.000 . 324 15 30 ARG H H 7.814 0.000 . 325 15 30 ARG HA H 4.587 0.000 . 326 15 30 ARG HB2 H 1.722 0.000 . 327 15 30 ARG HB3 H 1.821 0.000 . 328 15 30 ARG HG2 H 1.554 0.000 . 329 15 30 ARG HG3 H 1.581 0.000 . 330 15 30 ARG HD2 H 3.085 0.000 . 331 15 30 ARG HD3 H 3.046 0.000 . 332 15 30 ARG C C 174.78 0.000 . 333 15 30 ARG CA C 55.066 0.000 . 334 15 30 ARG CB C 31.822 0.000 . 335 15 30 ARG CD C 43.999 0.000 . 336 15 30 ARG N N 120.5 0.000 . 337 16 31 VAL H H 8.196 0.000 . 338 16 31 VAL HA H 4.136 0.000 . 339 16 31 VAL HB H 2.141 0.000 . 340 16 31 VAL HG1 H 0.895 0.000 . 341 16 31 VAL HG2 H 0.905 0.000 . 342 16 31 VAL C C 176.178 0.000 . 343 16 31 VAL CA C 62.395 0.000 . 344 16 31 VAL CB C 32.51 0.000 . 345 16 31 VAL CG1 C 21.173 0.000 . 346 16 31 VAL CG2 C 19.957 0.000 . 347 16 31 VAL N N 116.457 0.000 . 348 17 32 ALA H H 7.877 0.000 . 349 17 32 ALA HA H 4.353 0.000 . 350 17 32 ALA HB H 1.385 0.000 . 351 17 32 ALA C C 177.542 0.000 . 352 17 32 ALA CA C 52.292 0.000 . 353 17 32 ALA CB C 19.974 0.000 . 354 17 32 ALA N N 126.769 0.000 . 355 18 33 GLN H H 8.605 0.000 . 356 18 33 GLN HA H 4.035 0.000 . 357 18 33 GLN HB2 H 2.058 0.000 . 358 18 33 GLN HB3 H 2.058 0.000 . 359 18 33 GLN HG2 H 2.38 0.000 . 360 18 33 GLN HG3 H 2.38 0.000 . 361 18 33 GLN HE21 H 6.836 0.000 . 362 18 33 GLN HE22 H 7.542 0.000 . 363 18 33 GLN C C 176.625 0.000 . 364 18 33 GLN CA C 58.215 0.000 . 365 18 33 GLN CB C 28.893 0.000 . 366 18 33 GLN CG C 33.705 0.000 . 367 18 33 GLN N N 121.334 0.000 . 368 18 33 GLN NE2 N 112.337 0.000 . 369 19 34 ASP H H 8.688 0.000 . 370 19 34 ASP HA H 4.393 0.000 . 371 19 34 ASP HB2 H 2.593 0.000 . 372 19 34 ASP HB3 H 2.638 0.000 . 373 19 34 ASP C C 176.911 0.000 . 374 19 34 ASP CA C 55.814 0.000 . 375 19 34 ASP CB C 39.943 0.000 . 376 19 34 ASP N N 116.864 0.000 . 377 20 35 ILE H H 7.421 0.000 . 378 20 35 ILE HA H 4.023 0.000 . 379 20 35 ILE HB H 1.871 0.000 . 380 20 35 ILE HG12 H 1.142 0.000 . 381 20 35 ILE HG13 H 1.316 0.000 . 382 20 35 ILE HG2 H 0.723 0.000 . 383 20 35 ILE HD1 H 0.612 0.000 . 384 20 35 ILE C C 177.163 0.000 . 385 20 35 ILE CA C 62.88 0.000 . 386 20 35 ILE CB C 38.052 0.000 . 387 20 35 ILE CG1 C 27.202 0.000 . 388 20 35 ILE CG2 C 18.031 0.000 . 389 20 35 ILE CD1 C 13.191 0.000 . 390 20 35 ILE N N 116.99 0.000 . 391 21 36 ILE H H 7.76 0.000 . 392 21 36 ILE HA H 3.785 0.000 . 393 21 36 ILE HB H 1.863 0.000 . 394 21 36 ILE HG12 H 1.259 0.000 . 395 21 36 ILE HG13 H 1.455 0.000 . 396 21 36 ILE HG2 H 0.895 0.000 . 397 21 36 ILE HD1 H 0.826 0.000 . 398 21 36 ILE C C 178.395 0.000 . 399 21 36 ILE CA C 63.604 0.000 . 400 21 36 ILE CB C 37.661 0.000 . 401 21 36 ILE CG1 C 28.682 0.000 . 402 21 36 ILE CG2 C 17.771 0.000 . 403 21 36 ILE CD1 C 13.047 0.000 . 404 21 36 ILE N N 120.297 0.000 . 405 22 37 GLN H H 8.015 0.000 . 406 22 37 GLN HA H 4.085 0.000 . 407 22 37 GLN HB2 H 1.99 0.000 . 408 22 37 GLN HB3 H 2.068 0.000 . 409 22 37 GLN HG2 H 2.375 0.000 . 410 22 37 GLN HG3 H 2.375 0.000 . 411 22 37 GLN HE21 H 6.826 0.000 . 412 22 37 GLN HE22 H 7.434 0.000 . 413 22 37 GLN C C 176.707 0.000 . 414 22 37 GLN CA C 57.578 0.000 . 415 22 37 GLN CB C 28.099 0.000 . 416 22 37 GLN CG C 34.194 0.000 . 417 22 37 GLN N N 118.298 0.000 . 418 22 37 GLN NE2 N 111.438 0.000 . 419 23 38 LYS H H 7.728 0.000 . 420 23 38 LYS HA H 3.899 0.000 . 421 23 38 LYS HB2 H 1.593 0.000 . 422 23 38 LYS HB3 H 1.881 0.000 . 423 23 38 LYS HG2 H 0.916 0.000 . 424 23 38 LYS HG3 H 1.236 0.000 . 425 23 38 LYS HD2 H 0.185 0.000 . 426 23 38 LYS HD3 H 0.884 0.000 . 427 23 38 LYS HE2 H 2.441 0.000 . 428 23 38 LYS HE3 H 2.491 0.000 . 429 23 38 LYS C C 176.113 0.000 . 430 23 38 LYS CA C 54.586 0.000 . 431 23 38 LYS CB C 31.983 0.000 . 432 23 38 LYS CG C 24.464 0.000 . 433 23 38 LYS CD C 27.442 0.000 . 434 23 38 LYS CE C 42.079 0.000 . 435 23 38 LYS N N 115.698 0.000 . 436 24 39 LEU H H 7.243 0.000 . 437 24 39 LEU HA H 3.617 0.000 . 438 24 39 LEU HB2 H 1.546 0.000 . 439 24 39 LEU HB3 H 1.663 0.000 . 440 24 39 LEU HG H 1.536 0.000 . 441 24 39 LEU HD1 H 0.804 0.000 . 442 24 39 LEU HD2 H 0.816 0.000 . 443 24 39 LEU C C 177.845 0.000 . 444 24 39 LEU CA C 57.681 0.000 . 445 24 39 LEU CB C 41.772 0.000 . 446 24 39 LEU CG C 26.937 0.000 . 447 24 39 LEU CD1 C 24.1 0.000 . 448 24 39 LEU CD2 C 24.977 0.000 . 449 24 39 LEU N N 119.954 0.000 . 450 25 40 GLY H H 8.964 0.000 . 451 25 40 GLY HA2 H 3.574 0.000 . 452 25 40 GLY HA3 H 4.277 0.000 . 453 25 40 GLY C C 174.177 0.000 . 454 25 40 GLY CA C 45.329 0.000 . 455 25 40 GLY N N 114.461 0.000 . 456 26 41 GLN H H 8.25 0.000 . 457 26 41 GLN HA H 4.408 0.000 . 458 26 41 GLN HB2 H 2.084 0.000 . 459 26 41 GLN HB3 H 2.173 0.000 . 460 26 41 GLN HE21 H 7.28 0.000 . 461 26 41 GLN HE22 H 6.837 0.000 . 462 26 41 GLN C C 174.705 0.000 . 463 26 41 GLN CA C 55.898 0.000 . 464 26 41 GLN CB C 29.868 0.000 . 465 26 41 GLN CG C 34.76 0.000 . 466 26 41 GLN N N 119.554 0.000 . 467 26 41 GLN NE2 N 113.284 0.000 . 468 27 42 VAL H H 8.545 0.000 . 469 27 42 VAL HA H 5.213 0.000 . 470 27 42 VAL HB H 1.916 0.000 . 471 27 42 VAL HG1 H 0.829 0.000 . 472 27 42 VAL HG2 H 0.905 0.000 . 473 27 42 VAL C C 176.581 0.000 . 474 27 42 VAL CA C 60.636 0.000 . 475 27 42 VAL CB C 33.387 0.000 . 476 27 42 VAL CG1 C 21.322 0.000 . 477 27 42 VAL CG2 C 21.488 0.000 . 478 27 42 VAL N N 120.099 0.000 . 479 28 43 GLY H H 8.87 0.000 . 480 28 43 GLY HA2 H 2.737 0.000 . 481 28 43 GLY HA3 H 4.53 0.000 . 482 28 43 GLY C C 170.761 0.000 . 483 28 43 GLY CA C 44.225 0.000 . 484 28 43 GLY N N 114.736 0.000 . 485 29 44 GLN H H 8.23 0.000 . 486 29 44 GLN HA H 5.096 0.000 . 487 29 44 GLN HB2 H 1.707 0.000 . 488 29 44 GLN HB3 H 1.797 0.000 . 489 29 44 GLN HG2 H 2.013 0.000 . 490 29 44 GLN HG3 H 2.013 0.000 . 491 29 44 GLN HE21 H 6.829 0.000 . 492 29 44 GLN HE22 H 7.504 0.000 . 493 29 44 GLN C C 175.538 0.000 . 494 29 44 GLN CA C 53.579 0.000 . 495 29 44 GLN CB C 32.651 0.000 . 496 29 44 GLN CG C 34.147 0.000 . 497 29 44 GLN N N 118.227 0.000 . 498 29 44 GLN NE2 N 111.697 0.000 . 499 30 45 ILE H H 8.966 0.000 . 500 30 45 ILE HA H 4.358 0.000 . 501 30 45 ILE HB H 1.954 0.000 . 502 30 45 ILE HG12 H 0.63 0.000 . 503 30 45 ILE HG13 H 1.74 0.000 . 504 30 45 ILE HG2 H 0.575 0.000 . 505 30 45 ILE HD1 H 0.863 0.000 . 506 30 45 ILE C C 178.195 0.000 . 507 30 45 ILE CA C 63.074 0.000 . 508 30 45 ILE CB C 37.478 0.000 . 509 30 45 ILE CG1 C 28.188 0.000 . 510 30 45 ILE CG2 C 17.584 0.000 . 511 30 45 ILE CD1 C 14.342 0.000 . 512 30 45 ILE N N 124.904 0.000 . 513 31 46 THR H H 9.275 0.000 . 514 31 46 THR HA H 4.493 0.000 . 515 31 46 THR HB H 4.292 0.000 . 516 31 46 THR HG2 H 1.094 0.000 . 517 31 46 THR C C 174.381 0.000 . 518 31 46 THR CA C 61.358 0.000 . 519 31 46 THR CB C 69.195 0.000 . 520 31 46 THR CG2 C 22.004 0.000 . 521 31 46 THR N N 120.529 0.000 . 522 32 47 GLY H H 7.482 0.000 . 523 32 47 GLY HA2 H 3.695 0.000 . 524 32 47 GLY HA3 H 4.011 0.000 . 525 32 47 GLY C C 169.217 0.000 . 526 32 47 GLY CA C 45.134 0.000 . 527 32 47 GLY N N 109.349 0.000 . 528 33 48 PHE H H 8.447 0.000 . 529 33 48 PHE HA H 5.35 0.000 . 530 33 48 PHE HB2 H 2.566 0.000 . 531 33 48 PHE HB3 H 3.048 0.000 . 532 33 48 PHE HD1 H 7.194 0.000 . 533 33 48 PHE HD2 H 7.194 0.000 . 534 33 48 PHE HE1 H 7.248 0.000 . 535 33 48 PHE HE2 H 7.248 0.000 . 536 33 48 PHE HZ H 7.198 0.000 . 537 33 48 PHE C C 174.514 0.000 . 538 33 48 PHE CA C 56.903 0.000 . 539 33 48 PHE CB C 42.859 0.000 . 540 33 48 PHE CD1 C 131.999 0.000 . 541 33 48 PHE CD2 C 131.999 0.000 . 542 33 48 PHE CE1 C 130.982 0.000 . 543 33 48 PHE CE2 C 130.982 0.000 . 544 33 48 PHE CZ C 129.734 0.000 . 545 33 48 PHE N N 116.513 0.000 . 546 34 49 LYS H H 8.746 0.000 . 547 34 49 LYS HA H 4.534 0.000 . 548 34 49 LYS HB2 H 1.357 0.000 . 549 34 49 LYS HB3 H 1.396 0.000 . 550 34 49 LYS HG2 H 0.773 0.000 . 551 34 49 LYS HG3 H 0.821 0.000 . 552 34 49 LYS HD2 H 0.826 0.000 . 553 34 49 LYS HD3 H 1.08 0.000 . 554 34 49 LYS HE2 H 2.098 0.000 . 555 34 49 LYS HE3 H 2.157 0.000 . 556 34 49 LYS C C 174.616 0.000 . 557 34 49 LYS CA C 54.612 0.000 . 558 34 49 LYS CB C 35.672 0.000 . 559 34 49 LYS CG C 23.288 0.000 . 560 34 49 LYS CD C 28.608 0.000 . 561 34 49 LYS CE C 41.327 0.000 . 562 34 49 LYS N N 121.226 0.000 . 563 35 50 MET H H 8.709 0.000 . 564 35 50 MET HA H 4.769 0.000 . 565 35 50 MET HB2 H 1.926 0.000 . 566 35 50 MET HB3 H 2.008 0.000 . 567 35 50 MET HG2 H 2.5 0.000 . 568 35 50 MET HG3 H 2.58 0.000 . 569 35 50 MET HE H 1.982 0.000 . 570 35 50 MET C C 176.264 0.000 . 571 35 50 MET CA C 55.108 0.000 . 572 35 50 MET CB C 32.35 0.000 . 573 35 50 MET CG C 32.179 0.000 . 574 35 50 MET CE C 16.905 0.000 . 575 35 50 MET N N 124.748 0.000 . 576 36 51 THR H H 8.3 0.000 . 577 36 51 THR HA H 4.295 0.000 . 578 36 51 THR HB H 4.069 0.000 . 579 36 51 THR HG2 H 0.747 0.000 . 580 36 51 THR C C 174.188 0.000 . 581 36 51 THR CA C 61.008 0.000 . 582 36 51 THR CB C 70.383 0.000 . 583 36 51 THR CG2 C 20.948 0.000 . 584 36 51 THR N N 116.748 0.000 . 585 37 52 ASP H H 8.614 0.000 . 586 37 52 ASP HA H 4.546 0.000 . 587 37 52 ASP HB2 H 2.724 0.000 . 588 37 52 ASP HB3 H 2.724 0.000 . 589 37 52 ASP C C 176.914 0.000 . 590 37 52 ASP CA C 54.722 0.000 . 591 37 52 ASP CB C 40.383 0.000 . 592 37 52 ASP N N 122.524 0.000 . 593 38 53 GLY H H 8.44 0.000 . 594 38 53 GLY HA2 H 3.883 0.000 . 595 38 53 GLY HA3 H 4.149 0.000 . 596 38 53 GLY C C 174.754 0.000 . 597 38 53 GLY CA C 45.751 0.000 . 598 38 53 GLY N N 109.115 0.000 . 599 39 54 SER H H 8.103 0.000 . 600 39 54 SER HA H 4.592 0.000 . 601 39 54 SER HB2 H 3.921 0.000 . 602 39 54 SER HB3 H 3.87 0.000 . 603 39 54 SER C C 174.191 0.000 . 604 39 54 SER CA C 58.511 0.000 . 605 39 54 SER CB C 64.135 0.000 . 606 39 54 SER N N 115.162 0.000 . 607 40 55 GLY H H 8.116 0.000 . 608 40 55 GLY HA2 H 4.082 0.000 . 609 40 55 GLY HA3 H 4.164 0.000 . 610 40 55 GLY C C 173.509 0.000 . 611 40 55 GLY CA C 44.865 0.000 . 612 40 55 GLY N N 109.817 0.000 . 613 41 56 VAL H H 8.679 0.000 . 614 41 56 VAL HA H 4.362 0.000 . 615 41 56 VAL HB H 2.086 0.000 . 616 41 56 VAL HG1 H 0.951 0.000 . 617 41 56 VAL HG2 H 0.951 0.000 . 618 41 56 VAL C C 175.587 0.000 . 619 41 56 VAL CA C 62.881 0.000 . 620 41 56 VAL CB C 33.37 0.000 . 621 41 56 VAL CG1 C 21.645 0.000 . 622 41 56 VAL CG2 C 21.645 0.000 . 623 41 56 VAL N N 121.844 0.000 . 624 42 57 GLY H H 8.758 0.000 . 625 42 57 GLY HA2 H 3.312 0.000 . 626 42 57 GLY HA3 H 4.789 0.000 . 627 42 57 GLY C C 172.557 0.000 . 628 42 57 GLY CA C 44.167 0.000 . 629 42 57 GLY N N 113.276 0.000 . 630 43 58 VAL H H 9.769 0.000 . 631 43 58 VAL HA H 4.614 0.000 . 632 43 58 VAL HB H 2.05 0.000 . 633 43 58 VAL HG1 H 0.894 0.000 . 634 43 58 VAL HG2 H 0.946 0.000 . 635 43 58 VAL C C 174.647 0.000 . 636 43 58 VAL CA C 60.409 0.000 . 637 43 58 VAL CB C 34.145 0.000 . 638 43 58 VAL CG1 C 22.741 0.000 . 639 43 58 VAL CG2 C 19.782 0.000 . 640 43 58 VAL N N 119.465 0.000 . 641 44 59 ILE H H 8.478 0.000 . 642 44 59 ILE HA H 4.189 0.000 . 643 44 59 ILE HB H 1.168 0.000 . 644 44 59 ILE HG12 H 0.712 0.000 . 645 44 59 ILE HG13 H 0.712 0.000 . 646 44 59 ILE HG2 H 0.589 0.000 . 647 44 59 ILE HD1 H 0.588 0.000 . 648 44 59 ILE C C 174.556 0.000 . 649 44 59 ILE CA C 61.552 0.000 . 650 44 59 ILE CB C 37.592 0.000 . 651 44 59 ILE CG1 C 27.91 0.000 . 652 44 59 ILE CG2 C 17.493 0.000 . 653 44 59 ILE CD1 C 13.381 0.000 . 654 44 59 ILE N N 125.683 0.000 . 655 45 60 VAL H H 8.728 0.000 . 656 45 60 VAL HA H 4.454 0.000 . 657 45 60 VAL HB H 1.781 0.000 . 658 45 60 VAL HG1 H -0.208 0.000 . 659 45 60 VAL HG2 H 0.709 0.000 . 660 45 60 VAL C C 174.306 0.000 . 661 45 60 VAL CA C 60.49 0.000 . 662 45 60 VAL CB C 34.367 0.000 . 663 45 60 VAL CG1 C 21.791 0.000 . 664 45 60 VAL CG2 C 23.152 0.000 . 665 45 60 VAL N N 128.761 0.000 . 666 46 61 THR H H 8.713 0.000 . 667 46 61 THR HA H 5.126 0.000 . 668 46 61 THR HB H 3.768 0.000 . 669 46 61 THR HG2 H 1.194 0.000 . 670 46 61 THR C C 174.894 0.000 . 671 46 61 THR CA C 61.117 0.000 . 672 46 61 THR CB C 69.873 0.000 . 673 46 61 THR CG2 C 20.986 0.000 . 674 46 61 THR N N 121.347 0.000 . 675 47 62 PHE H H 8.986 0.000 . 676 47 62 PHE HA H 4.671 0.000 . 677 47 62 PHE HB2 H 3 0.000 . 678 47 62 PHE HB3 H 3.563 0.000 . 679 47 62 PHE HD1 H 7.323 0.000 . 680 47 62 PHE HD2 H 7.323 0.000 . 681 47 62 PHE HE1 H 7.04 0.000 . 682 47 62 PHE HE2 H 7.04 0.000 . 683 47 62 PHE HZ H 6.946 0.000 . 684 47 62 PHE C C 177.325 0.000 . 685 47 62 PHE CA C 58.688 0.000 . 686 47 62 PHE CB C 40.656 0.000 . 687 47 62 PHE CD1 C 132.665 0.000 . 688 47 62 PHE CD2 C 132.665 0.000 . 689 47 62 PHE CE1 C 130.216 0.000 . 690 47 62 PHE CE2 C 130.216 0.000 . 691 47 62 PHE CZ C 129.07 0.000 . 692 47 62 PHE N N 127.72 0.000 . 693 48 63 ASP H H 9.745 0.000 . 694 48 63 ASP HA H 4.446 0.000 . 695 48 63 ASP HB2 H 2.797 0.000 . 696 48 63 ASP HB3 H 2.816 0.000 . 697 48 63 ASP C C 176.559 0.000 . 698 48 63 ASP CA C 57.412 0.000 . 699 48 63 ASP CB C 40.226 0.000 . 700 48 63 ASP N N 122.571 0.000 . 701 49 64 ASP H H 7.875 0.000 . 702 49 64 ASP HA H 4.501 0.000 . 703 49 64 ASP HB2 H 2.622 0.000 . 704 49 64 ASP HB3 H 3.093 0.000 . 705 49 64 ASP C C 176.633 0.000 . 706 49 64 ASP CA C 53.463 0.000 . 707 49 64 ASP CB C 39.392 0.000 . 708 49 64 ASP N N 117.272 0.000 . 709 50 65 ARG H H 8.39 0.000 . 710 50 65 ARG HA H 3.772 0.000 . 711 50 65 ARG HB2 H 2.08 0.000 . 712 50 65 ARG HB3 H 2.354 0.000 . 713 50 65 ARG HG2 H 1.605 0.000 . 714 50 65 ARG HG3 H 1.646 0.000 . 715 50 65 ARG HD2 H 3.191 0.000 . 716 50 65 ARG HD3 H 3.21 0.000 . 717 50 65 ARG C C 175.545 0.000 . 718 50 65 ARG CA C 58.477 0.000 . 719 50 65 ARG CB C 27.034 0.000 . 720 50 65 ARG CG C 27.872 0.000 . 721 50 65 ARG CD C 43.188 0.000 . 722 50 65 ARG N N 111.986 0.000 . 723 51 66 SER H H 8.489 0.000 . 724 51 66 SER HA H 4.529 0.000 . 725 51 66 SER HB2 H 3.878 0.000 . 726 51 66 SER HB3 H 4.009 0.000 . 727 51 66 SER C C 172.947 0.000 . 728 51 66 SER CA C 58.793 0.000 . 729 51 66 SER CB C 64.896 0.000 . 730 51 66 SER N N 118.235 0.000 . 731 52 67 SER H H 8.409 0.000 . 732 52 67 SER HA H 5.987 0.000 . 733 52 67 SER HB2 H 3.57 0.000 . 734 52 67 SER HB3 H 3.648 0.000 . 735 52 67 SER C C 174.273 0.000 . 736 52 67 SER CA C 57.091 0.000 . 737 52 67 SER CB C 66.437 0.000 . 738 52 67 SER N N 113.142 0.000 . 739 53 68 THR H H 8.694 0.000 . 740 53 68 THR HA H 4.472 0.000 . 741 53 68 THR HB H 4.149 0.000 . 742 53 68 THR HG2 H 0.741 0.000 . 743 53 68 THR C C 170.878 0.000 . 744 53 68 THR CA C 61.147 0.000 . 745 53 68 THR CB C 69.918 0.000 . 746 53 68 THR CG2 C 20.792 0.000 . 747 53 68 THR N N 118.154 0.000 . 748 54 69 TRP H H 7.581 0.000 . 749 54 69 TRP HA H 5.776 0.000 . 750 54 69 TRP HB2 H 2.723 0.000 . 751 54 69 TRP HB3 H 2.845 0.000 . 752 54 69 TRP HD1 H 6.996 0.000 . 753 54 69 TRP HE1 H 9.8 0.000 . 754 54 69 TRP HE3 H 6.757 0.000 . 755 54 69 TRP HZ2 H 7.263 0.000 . 756 54 69 TRP HZ3 H 5.425 0.000 . 757 54 69 TRP HH2 H 6.781 0.000 . 758 54 69 TRP C C 173.704 0.000 . 759 54 69 TRP CA C 53.749 0.000 . 760 54 69 TRP CB C 31.896 0.000 . 761 54 69 TRP CD1 C 125.809 0.000 . 762 54 69 TRP CE3 C 119.611 0.000 . 763 54 69 TRP CZ2 C 113.891 0.000 . 764 54 69 TRP CZ3 C 122.083 0.000 . 765 54 69 TRP CH2 C 124.933 0.000 . 766 54 69 TRP N N 119.867 0.000 . 767 54 69 TRP NE1 N 128.238 0.000 . 768 55 70 PHE H H 9.128 0.000 . 769 55 70 PHE HA H 4.249 0.000 . 770 55 70 PHE HB2 H 2.282 0.000 . 771 55 70 PHE HB3 H 3.777 0.000 . 772 55 70 PHE HD1 H 7.179 0.000 . 773 55 70 PHE HD2 H 7.179 0.000 . 774 55 70 PHE HE1 H 7.02 0.000 . 775 55 70 PHE HE2 H 7.02 0.000 . 776 55 70 PHE HZ H 6.815 0.000 . 777 55 70 PHE C C 175.91 0.000 . 778 55 70 PHE CA C 57.359 0.000 . 779 55 70 PHE CB C 43.929 0.000 . 780 55 70 PHE CD1 C 131.999 0.000 . 781 55 70 PHE CD2 C 131.999 0.000 . 782 55 70 PHE CE1 C 130.793 0.000 . 783 55 70 PHE CE2 C 130.793 0.000 . 784 55 70 PHE CZ C 128.399 0.000 . 785 55 70 PHE N N 118.304 0.000 . 786 56 71 PHE H H 9.775 0.000 . 787 56 71 PHE HA H 5.033 0.000 . 788 56 71 PHE HB2 H 2.806 0.000 . 789 56 71 PHE HB3 H 3.59 0.000 . 790 56 71 PHE HD1 H 7.432 0.000 . 791 56 71 PHE HD2 H 7.432 0.000 . 792 56 71 PHE HE1 H 7.443 0.000 . 793 56 71 PHE HE2 H 7.443 0.000 . 794 56 71 PHE HZ H 7.485 0.000 . 795 56 71 PHE C C 178.784 0.000 . 796 56 71 PHE CA C 59.048 0.000 . 797 56 71 PHE CB C 41.266 0.000 . 798 56 71 PHE CD1 C 131.683 0.000 . 799 56 71 PHE CD2 C 131.683 0.000 . 800 56 71 PHE CE1 C 131.934 0.000 . 801 56 71 PHE CE2 C 131.934 0.000 . 802 56 71 PHE CZ C 129.837 0.000 . 803 56 71 PHE N N 121.44 0.000 . 804 57 72 GLU H H 9.337 0.000 . 805 57 72 GLU HA H 3.929 0.000 . 806 57 72 GLU HB2 H 2.172 0.000 . 807 57 72 GLU HB3 H 2.215 0.000 . 808 57 72 GLU HG2 H 2.365 0.000 . 809 57 72 GLU HG3 H 2.5 0.000 . 810 57 72 GLU C C 176.333 0.000 . 811 57 72 GLU CA C 60.34 0.000 . 812 57 72 GLU CB C 30.062 0.000 . 813 57 72 GLU CG C 36.944 0.000 . 814 57 72 GLU N N 120.008 0.000 . 815 58 73 ASP H H 8.341 0.000 . 816 58 73 ASP HA H 4.657 0.000 . 817 58 73 ASP HB2 H 2.638 0.000 . 818 58 73 ASP HB3 H 2.94 0.000 . 819 58 73 ASP C C 177.076 0.000 . 820 58 73 ASP CA C 53.763 0.000 . 821 58 73 ASP CB C 39.717 0.000 . 822 58 73 ASP N N 110.542 0.000 . 823 59 74 GLU H H 8.137 0.000 . 824 59 74 GLU HA H 4.475 0.000 . 825 59 74 GLU HB2 H 2.849 0.000 . 826 59 74 GLU HB3 H 2.921 0.000 . 827 59 74 GLU HG2 H 2.378 0.000 . 828 59 74 GLU HG3 H 2.548 0.000 . 829 59 74 GLU C C 176.172 0.000 . 830 59 74 GLU CA C 57.223 0.000 . 831 59 74 GLU CB C 32.069 0.000 . 832 59 74 GLU CG C 39.367 0.000 . 833 59 74 GLU N N 118.867 0.000 . 834 60 75 VAL H H 7.26 0.000 . 835 60 75 VAL HA H 5.421 0.000 . 836 60 75 VAL HB H 1.776 0.000 . 837 60 75 VAL HG1 H 0.455 0.000 . 838 60 75 VAL HG2 H 0.812 0.000 . 839 60 75 VAL C C 174.147 0.000 . 840 60 75 VAL CA C 57.693 0.000 . 841 60 75 VAL CB C 35.88 0.000 . 842 60 75 VAL CG1 C 21.847 0.000 . 843 60 75 VAL CG2 C 18.087 0.000 . 844 60 75 VAL N N 107.744 0.000 . 845 61 76 GLU H H 8.436 0.000 . 846 61 76 GLU HA H 4.825 0.000 . 847 61 76 GLU HB2 H 1.913 0.000 . 848 61 76 GLU HB3 H 1.933 0.000 . 849 61 76 GLU HG2 H 2.201 0.000 . 850 61 76 GLU HG3 H 2.232 0.000 . 851 61 76 GLU C C 175.337 0.000 . 852 61 76 GLU CA C 53.726 0.000 . 853 61 76 GLU CB C 33.128 0.000 . 854 61 76 GLU CG C 35.893 0.000 . 855 61 76 GLU N N 117 0.000 . 856 62 77 VAL H H 8.838 0.000 . 857 62 77 VAL HA H 4.284 0.000 . 858 62 77 VAL HB H 2.019 0.000 . 859 62 77 VAL HG1 H 1.017 0.000 . 860 62 77 VAL HG2 H 1.013 0.000 . 861 62 77 VAL C C 176.697 0.000 . 862 62 77 VAL CA C 64.011 0.000 . 863 62 77 VAL CB C 32.228 0.000 . 864 62 77 VAL CG1 C 21.61 0.000 . 865 62 77 VAL CG2 C 22.125 0.000 . 866 62 77 VAL N N 123.895 0.000 . 867 63 78 VAL H H 8.412 0.000 . 868 63 78 VAL HA H 4.375 0.000 . 869 63 78 VAL HB H 2.057 0.000 . 870 63 78 VAL HG1 H 0.889 0.000 . 871 63 78 VAL HG2 H 0.734 0.000 . 872 63 78 VAL C C 175.064 0.000 . 873 63 78 VAL CA C 61.159 0.000 . 874 63 78 VAL CB C 33.694 0.000 . 875 63 78 VAL CG1 C 21.692 0.000 . 876 63 78 VAL CG2 C 20.334 0.000 . 877 63 78 VAL N N 123.668 0.000 . 878 64 79 GLY H H 7.947 0.000 . 879 64 79 GLY HA2 H 3.716 0.000 . 880 64 79 GLY HA3 H 3.832 0.000 . 881 64 79 GLY C C 178.476 0.000 . 882 64 79 GLY CA C 46.512 0.000 . 883 64 79 GLY N N 117.608 0.000 . stop_ save_