data_19622 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of oxidized [2Fe-2S] ferredoxin PetF from Chlamydomonas reinhardtii ; _BMRB_accession_number 19622 _BMRB_flat_file_name bmr19622.str _Entry_type original _Submission_date 2013-11-19 _Accession_date 2013-11-19 _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 Rumpel Sigrun . . 2 Siebel Judith F. . 3 Fares Christophe . . 4 Reijerse Edward J. . 5 Lubitz Wolfgang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 479 "13C chemical shifts" 371 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-11-17 original author . stop_ _Original_release_date 2014-11-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Redirecting Elctrons from Photosystem I to Hydrogenase: Towards Increased Hydrogen Production in Algae' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rumpel Sigrun . . 2 Siebel Judith F. . 3 Fares Christophe . . 4 Happe Thomas . . 5 Lubitz Wolfgang . . 6 Reijerse Edward J. . 7 Winkler Martin . . stop_ _Journal_abbreviation Biochemistry _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PetF monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PetF monomer' $entity_1 'FE2/S2 (INORGANIC) CLUSTER' $entity_FES stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic yes _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 10840.030 _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 101 _Mol_residue_sequence ; MYKVTLKTPSGDKTIECPAD TYILDAAEEAGLDLPYSCRA GACSSCAGKVAAGTVDQSDQ SFLDDAQMGNGFVLTCVAYP TSDCTIQTHQEEALYENLYF Q ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 TYR 3 2 LYS 4 3 VAL 5 4 THR 6 5 LEU 7 6 LYS 8 7 THR 9 8 PRO 10 9 SER 11 10 GLY 12 11 ASP 13 12 LYS 14 13 THR 15 14 ILE 16 15 GLU 17 16 CYS 18 17 PRO 19 18 ALA 20 19 ASP 21 20 THR 22 21 TYR 23 22 ILE 24 23 LEU 25 24 ASP 26 25 ALA 27 26 ALA 28 27 GLU 29 28 GLU 30 29 ALA 31 30 GLY 32 31 LEU 33 32 ASP 34 33 LEU 35 34 PRO 36 35 TYR 37 36 SER 38 37 CYS 39 38 ARG 40 39 ALA 41 40 GLY 42 41 ALA 43 42 CYS 44 43 SER 45 44 SER 46 45 CYS 47 46 ALA 48 47 GLY 49 48 LYS 50 49 VAL 51 50 ALA 52 51 ALA 53 52 GLY 54 53 THR 55 54 VAL 56 55 ASP 57 56 GLN 58 57 SER 59 58 ASP 60 59 GLN 61 60 SER 62 61 PHE 63 62 LEU 64 63 ASP 65 64 ASP 66 65 ALA 67 66 GLN 68 67 MET 69 68 GLY 70 69 ASN 71 70 GLY 72 71 PHE 73 72 VAL 74 73 LEU 75 74 THR 76 75 CYS 77 76 VAL 78 77 ALA 79 78 TYR 80 79 PRO 81 80 THR 82 81 SER 83 82 ASP 84 83 CYS 85 84 THR 86 85 ILE 87 86 GLN 88 87 THR 89 88 HIS 90 89 GLN 91 90 GLU 92 91 GLU 93 92 ALA 94 93 LEU 95 94 TYR 96 95 GLU 97 96 ASN 98 97 LEU 99 98 TYR 100 99 PHE 101 100 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MH7 "Solution Structure Of Oxidized [2fe-2s] Ferredoxin Petf From Chlamydomonas Reinhardtii" 100.00 101 100.00 100.00 9.68e-67 PDB 2N0S "Haddock Model Of Ferredoxin And [fefe] Hydrogenase Complex" 92.08 94 100.00 100.00 1.21e-59 GB AAA33085 "ferredoxin [Chlamydomonas reinhardtii]" 93.07 126 100.00 100.00 3.54e-61 GB AAC49171 "ferredoxin precursor [Chlamydomonas reinhardtii]" 93.07 126 100.00 100.00 3.54e-61 GB ABA01123 "chloroplast ferredoxin [Chlamydomonas incerta]" 93.07 126 100.00 100.00 3.54e-61 GB EDP03827 "apoferredoxin [Chlamydomonas reinhardtii]" 93.07 126 100.00 100.00 3.54e-61 REF XP_001692808 "apoferredoxin [Chlamydomonas reinhardtii]" 93.07 126 100.00 100.00 3.54e-61 SP P07839 "RecName: Full=Ferredoxin, chloroplastic; Flags: Precursor" 93.07 126 100.00 100.00 3.54e-61 stop_ save_ ############# # Ligands # ############# save_FES _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'FE2/S2 (INORGANIC) CLUSTER' _BMRB_code FES _PDB_code FES _Molecular_mass 175.820 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE1 FE1 FE . 0 . ? FE2 FE2 FE . 0 . ? S1 S1 S . 0 . ? S2 S2 S . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING FE1 S1 ? ? SING FE1 S2 ? ? SING FE2 S1 ? ? SING FE2 S2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Green Algae' 3055 Eukaryota Viridiplantae Chlamydomonas reinhardtii stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . pET21b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . 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_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(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_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_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 0.1 . M pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PetF monomer' _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 0 1 MET HA H 3.648 0.000 . 2 0 1 MET HB2 H 1.900 0.000 . 3 0 1 MET HB3 H 1.782 0.000 . 4 0 1 MET HG2 H 2.368 0.000 . 5 0 1 MET HG3 H 2.368 0.000 . 6 0 1 MET C C 173.879 0.000 . 7 0 1 MET CA C 55.357 0.000 . 8 0 1 MET CB C 34.017 0.000 . 9 0 1 MET CG C 31.701 0.000 . 10 1 2 TYR H H 8.204 0.000 . 11 1 2 TYR HA H 4.900 0.000 . 12 1 2 TYR HB2 H 3.005 0.000 . 13 1 2 TYR HB3 H 2.534 0.000 . 14 1 2 TYR HD1 H 7.000 0.000 . 15 1 2 TYR HD2 H 7.000 0.000 . 16 1 2 TYR HE1 H 6.670 0.000 . 17 1 2 TYR HE2 H 6.670 0.000 . 18 1 2 TYR C C 174.477 0.000 . 19 1 2 TYR CA C 57.340 0.000 . 20 1 2 TYR CB C 40.147 0.000 . 21 1 2 TYR CD1 C 133.109 0.000 . 22 1 2 TYR CD2 C 133.109 0.000 . 23 1 2 TYR CE1 C 117.800 0.000 . 24 1 2 TYR CE2 C 117.800 0.000 . 25 1 2 TYR N N 121.776 0.000 . 26 2 3 LYS H H 9.291 0.000 . 27 2 3 LYS HA H 4.719 0.000 . 28 2 3 LYS HB2 H 1.485 0.000 . 29 2 3 LYS HB3 H 1.706 0.000 . 30 2 3 LYS HG2 H 1.483 0.000 . 31 2 3 LYS HG3 H 1.304 0.000 . 32 2 3 LYS HD2 H 1.577 0.000 . 33 2 3 LYS HD3 H 1.577 0.000 . 34 2 3 LYS HE2 H 2.953 0.000 . 35 2 3 LYS HE3 H 2.953 0.000 . 36 2 3 LYS C C 176.369 0.000 . 37 2 3 LYS CA C 55.408 0.000 . 38 2 3 LYS CB C 32.636 0.000 . 39 2 3 LYS CG C 24.957 0.000 . 40 2 3 LYS CD C 28.789 0.000 . 41 2 3 LYS CE C 42.073 0.000 . 42 2 3 LYS N N 122.911 0.000 . 43 3 4 VAL H H 9.268 0.000 . 44 3 4 VAL HA H 4.974 0.000 . 45 3 4 VAL HB H 2.023 0.000 . 46 3 4 VAL HG1 H 0.921 0.000 . 47 3 4 VAL HG2 H 0.829 0.000 . 48 3 4 VAL C C 175.283 0.000 . 49 3 4 VAL CA C 60.401 0.000 . 50 3 4 VAL CB C 33.332 0.000 . 51 3 4 VAL CG1 C 20.743 0.000 . 52 3 4 VAL CG2 C 20.723 0.000 . 53 3 4 VAL N N 128.453 0.000 . 54 4 5 THR H H 9.623 0.000 . 55 4 5 THR HA H 4.316 0.000 . 56 4 5 THR HB H 4.320 0.000 . 57 4 5 THR HG2 H 1.018 0.000 . 58 4 5 THR C C 172.907 0.000 . 59 4 5 THR CA C 63.342 0.000 . 60 4 5 THR CB C 69.170 0.000 . 61 4 5 THR CG2 C 20.463 0.000 . 62 4 5 THR N N 126.298 0.000 . 63 5 6 LEU H H 9.554 0.000 . 64 5 6 LEU HA H 5.173 0.000 . 65 5 6 LEU HB2 H 1.164 0.000 . 66 5 6 LEU HB3 H 1.164 0.000 . 67 5 6 LEU HG H 0.693 0.000 . 68 5 6 LEU HD1 H 1.652 0.000 . 69 5 6 LEU HD2 H 0.814 0.000 . 70 5 6 LEU C C 174.969 0.000 . 71 5 6 LEU CA C 52.721 0.000 . 72 5 6 LEU CB C 41.530 0.000 . 73 5 6 LEU CG C 23.905 0.000 . 74 5 6 LEU CD1 C 26.870 0.000 . 75 5 6 LEU CD2 C 26.870 0.000 . 76 5 6 LEU N N 130.058 0.000 . 77 6 7 LYS H H 9.072 0.000 . 78 6 7 LYS HA H 4.884 0.000 . 79 6 7 LYS HB2 H 1.776 0.000 . 80 6 7 LYS HB3 H 1.591 0.000 . 81 6 7 LYS HG2 H 1.268 0.000 . 82 6 7 LYS HG3 H 1.268 0.000 . 83 6 7 LYS HD2 H 1.427 0.000 . 84 6 7 LYS HD3 H 1.584 0.000 . 85 6 7 LYS HE2 H 2.982 0.000 . 86 6 7 LYS HE3 H 2.834 0.000 . 87 6 7 LYS C C 175.730 0.000 . 88 6 7 LYS CA C 55.335 0.000 . 89 6 7 LYS CB C 31.006 0.000 . 90 6 7 LYS CG C 23.274 0.000 . 91 6 7 LYS CD C 28.655 0.000 . 92 6 7 LYS CE C 40.978 0.000 . 93 6 7 LYS N N 124.882 0.000 . 94 7 8 THR H H 7.750 0.000 . 95 7 8 THR HA H 5.708 0.000 . 96 7 8 THR HB H 4.496 0.000 . 97 7 8 THR HG2 H 1.343 0.000 . 98 7 8 THR CA C 59.875 0.000 . 99 7 8 THR CB C 69.582 0.000 . 100 7 8 THR CG2 C 20.376 0.000 . 101 7 8 THR N N 117.987 0.000 . 102 8 9 PRO HA H 4.334 0.000 . 103 8 9 PRO HB2 H 2.322 0.000 . 104 8 9 PRO HB3 H 1.682 0.000 . 105 8 9 PRO HG2 H 1.693 0.000 . 106 8 9 PRO HG3 H 1.306 0.000 . 107 8 9 PRO HD2 H 3.591 0.000 . 108 8 9 PRO HD3 H 3.141 0.000 . 109 8 9 PRO C C 177.136 0.000 . 110 8 9 PRO CA C 64.777 0.000 . 111 8 9 PRO CB C 31.734 0.000 . 112 8 9 PRO CG C 27.543 0.000 . 113 8 9 PRO CD C 51.436 0.000 . 114 9 10 SER H H 7.739 0.000 . 115 9 10 SER HA H 4.629 0.000 . 116 9 10 SER HB2 H 3.875 0.000 . 117 9 10 SER HB3 H 3.838 0.000 . 118 9 10 SER C C 173.571 0.000 . 119 9 10 SER CA C 57.371 0.000 . 120 9 10 SER CB C 63.513 0.000 . 121 9 10 SER N N 109.200 0.000 . 122 10 11 GLY H H 7.526 0.000 . 123 10 11 GLY HA2 H 3.797 0.000 . 124 10 11 GLY HA3 H 4.665 0.000 . 125 10 11 GLY C C 174.096 0.000 . 126 10 11 GLY CA C 43.987 0.000 . 127 10 11 GLY N N 110.027 0.000 . 128 11 12 ASP H H 8.808 0.000 . 129 11 12 ASP HA H 5.670 0.000 . 130 11 12 ASP HB2 H 2.590 0.000 . 131 11 12 ASP HB3 H 2.360 0.000 . 132 11 12 ASP C C 176.750 0.000 . 133 11 12 ASP CA C 53.710 0.000 . 134 11 12 ASP CB C 41.085 0.000 . 135 11 12 ASP N N 123.154 0.000 . 136 12 13 LYS H H 9.108 0.000 . 137 12 13 LYS HA H 4.678 0.000 . 138 12 13 LYS HB2 H 1.794 0.000 . 139 12 13 LYS HB3 H 1.794 0.000 . 140 12 13 LYS HG2 H 1.433 0.000 . 141 12 13 LYS HG3 H 1.371 0.000 . 142 12 13 LYS HD2 H 1.697 0.000 . 143 12 13 LYS HD3 H 1.697 0.000 . 144 12 13 LYS HE2 H 2.903 0.000 . 145 12 13 LYS HE3 H 2.884 0.000 . 146 12 13 LYS C C 174.777 0.000 . 147 12 13 LYS CA C 55.024 0.000 . 148 12 13 LYS CB C 36.206 0.000 . 149 12 13 LYS CG C 24.680 0.000 . 150 12 13 LYS CD C 28.925 0.000 . 151 12 13 LYS CE C 42.351 0.000 . 152 12 13 LYS N N 123.685 0.000 . 153 13 14 THR H H 8.935 0.000 . 154 13 14 THR HA H 5.314 0.000 . 155 13 14 THR HB H 3.911 0.000 . 156 13 14 THR HG2 H 1.086 0.000 . 157 13 14 THR C C 174.082 0.000 . 158 13 14 THR CA C 62.397 0.000 . 159 13 14 THR CB C 69.809 0.000 . 160 13 14 THR CG2 C 21.741 0.000 . 161 13 14 THR N N 122.136 0.000 . 162 14 15 ILE H H 9.113 0.000 . 163 14 15 ILE HA H 4.828 0.000 . 164 14 15 ILE HB H 1.990 0.000 . 165 14 15 ILE HG12 H 1.285 0.000 . 166 14 15 ILE HG13 H 1.179 0.000 . 167 14 15 ILE HG2 H 0.791 0.000 . 168 14 15 ILE HD1 H 0.687 0.000 . 169 14 15 ILE C C 174.083 0.000 . 170 14 15 ILE CA C 58.456 0.000 . 171 14 15 ILE CB C 41.510 0.000 . 172 14 15 ILE CG1 C 25.876 0.000 . 173 14 15 ILE CG2 C 17.954 0.000 . 174 14 15 ILE CD1 C 14.497 0.000 . 175 14 15 ILE N N 122.466 0.000 . 176 15 16 GLU H H 8.510 0.000 . 177 15 16 GLU HA H 4.928 0.000 . 178 15 16 GLU HB2 H 1.996 0.000 . 179 15 16 GLU HB3 H 1.905 0.000 . 180 15 16 GLU HG2 H 2.258 0.000 . 181 15 16 GLU HG3 H 2.006 0.000 . 182 15 16 GLU C C 175.553 0.000 . 183 15 16 GLU CA C 55.179 0.000 . 184 15 16 GLU CB C 31.093 0.000 . 185 15 16 GLU CG C 36.956 0.000 . 186 15 16 GLU N N 121.208 0.000 . 187 16 17 CYS H H 9.306 0.000 . 188 16 17 CYS HA H 5.086 0.000 . 189 16 17 CYS HB2 H 3.009 0.000 . 190 16 17 CYS HB3 H 3.009 0.000 . 191 16 17 CYS CA C 55.661 0.000 . 192 16 17 CYS CB C 31.298 0.000 . 193 16 17 CYS N N 125.232 0.000 . 194 17 18 PRO HA H 4.535 0.000 . 195 17 18 PRO HB2 H 2.465 0.000 . 196 17 18 PRO HB3 H 2.127 0.000 . 197 17 18 PRO HG2 H 2.188 0.000 . 198 17 18 PRO HG3 H 1.989 0.000 . 199 17 18 PRO HD2 H 3.998 0.000 . 200 17 18 PRO HD3 H 3.779 0.000 . 201 17 18 PRO C C 175.733 0.000 . 202 17 18 PRO CA C 62.890 0.000 . 203 17 18 PRO CB C 33.142 0.000 . 204 17 18 PRO CG C 27.833 0.000 . 205 17 18 PRO CD C 51.969 0.000 . 206 18 19 ALA H H 8.622 0.000 . 207 18 19 ALA HA H 4.252 0.000 . 208 18 19 ALA HB H 1.472 0.000 . 209 18 19 ALA C C 177.177 0.000 . 210 18 19 ALA CA C 53.953 0.000 . 211 18 19 ALA CB C 19.449 0.000 . 212 18 19 ALA N N 120.277 0.000 . 213 19 20 ASP H H 7.950 0.000 . 214 19 20 ASP HA H 4.123 0.000 . 215 19 20 ASP HB2 H 2.853 0.000 . 216 19 20 ASP HB3 H 2.317 0.000 . 217 19 20 ASP C C 175.263 0.000 . 218 19 20 ASP CA C 52.705 0.000 . 219 19 20 ASP CB C 39.747 0.000 . 220 19 20 ASP N N 112.081 0.000 . 221 20 21 THR H H 7.550 0.000 . 222 20 21 THR HA H 4.555 0.000 . 223 20 21 THR HB H 3.944 0.000 . 224 20 21 THR HG2 H 1.467 0.000 . 225 20 21 THR C C 171.521 0.000 . 226 20 21 THR CA C 61.849 0.000 . 227 20 21 THR CB C 72.498 0.000 . 228 20 21 THR CG2 C 21.427 0.000 . 229 20 21 THR N N 117.760 0.000 . 230 21 22 TYR H H 8.594 0.000 . 231 21 22 TYR HA H 4.690 0.000 . 232 21 22 TYR HB2 H 2.780 0.000 . 233 21 22 TYR HB3 H 2.780 0.000 . 234 21 22 TYR HD1 H 6.944 0.000 . 235 21 22 TYR HD2 H 6.308 0.000 . 236 21 22 TYR HE1 H 6.730 0.000 . 237 21 22 TYR HE2 H 6.730 0.000 . 238 21 22 TYR C C 171.626 0.000 . 239 21 22 TYR CA C 55.120 0.000 . 240 21 22 TYR CB C 38.570 0.000 . 241 21 22 TYR CD1 C 132.992 0.000 . 242 21 22 TYR CD2 C 131.991 0.000 . 243 21 22 TYR CE1 C 118.100 0.000 . 244 21 22 TYR CE2 C 118.100 0.000 . 245 21 22 TYR N N 124.181 0.000 . 246 22 23 ILE H H 9.140 0.000 . 247 22 23 ILE HA H 3.715 0.000 . 248 22 23 ILE HB H 1.843 0.000 . 249 22 23 ILE HG12 H 2.007 0.000 . 250 22 23 ILE HG13 H 1.157 0.000 . 251 22 23 ILE HG2 H 0.741 0.000 . 252 22 23 ILE HD1 H 0.702 0.000 . 253 22 23 ILE C C 177.421 0.000 . 254 22 23 ILE CA C 65.441 0.000 . 255 22 23 ILE CB C 38.297 0.000 . 256 22 23 ILE CG1 C 30.415 0.000 . 257 22 23 ILE CG2 C 16.570 0.000 . 258 22 23 ILE CD1 C 13.209 0.000 . 259 22 23 ILE N N 120.076 0.000 . 260 23 24 LEU H H 7.382 0.000 . 261 23 24 LEU HA H 3.869 0.000 . 262 23 24 LEU HB2 H 1.322 0.000 . 263 23 24 LEU HB3 H 1.322 0.000 . 264 23 24 LEU HG H 1.472 0.000 . 265 23 24 LEU HD1 H 0.885 0.000 . 266 23 24 LEU HD2 H 0.885 0.000 . 267 23 24 LEU C C 176.741 0.000 . 268 23 24 LEU CA C 57.892 0.000 . 269 23 24 LEU CB C 42.629 0.000 . 270 23 24 LEU CG C 26.980 0.000 . 271 23 24 LEU CD1 C 25.040 0.000 . 272 23 24 LEU CD2 C 25.040 0.000 . 273 23 24 LEU N N 115.378 0.000 . 274 24 25 ASP H H 6.747 0.000 . 275 24 25 ASP HA H 4.314 0.000 . 276 24 25 ASP HB2 H 2.854 0.000 . 277 24 25 ASP HB3 H 2.749 0.000 . 278 24 25 ASP C C 178.902 0.000 . 279 24 25 ASP CA C 57.792 0.000 . 280 24 25 ASP CB C 39.971 0.000 . 281 24 25 ASP N N 116.687 0.000 . 282 25 26 ALA H H 8.045 0.000 . 283 25 26 ALA HA H 4.231 0.000 . 284 25 26 ALA HB H 1.659 0.000 . 285 25 26 ALA C C 180.559 0.000 . 286 25 26 ALA CA C 54.890 0.000 . 287 25 26 ALA CB C 19.192 0.000 . 288 25 26 ALA N N 122.742 0.000 . 289 26 27 ALA H H 8.701 0.000 . 290 26 27 ALA HA H 3.944 0.000 . 291 26 27 ALA HB H 1.489 0.000 . 292 26 27 ALA C C 179.219 0.000 . 293 26 27 ALA CA C 55.425 0.000 . 294 26 27 ALA CB C 18.695 0.000 . 295 26 27 ALA N N 122.264 0.000 . 296 27 28 GLU H H 8.567 0.000 . 297 27 28 GLU HA H 4.303 0.000 . 298 27 28 GLU HB2 H 2.308 0.000 . 299 27 28 GLU HB3 H 2.063 0.000 . 300 27 28 GLU HG2 H 2.602 0.000 . 301 27 28 GLU HG3 H 2.358 0.000 . 302 27 28 GLU C C 169.931 0.000 . 303 27 28 GLU CA C 59.543 0.000 . 304 27 28 GLU CB C 29.458 0.000 . 305 27 28 GLU CG C 36.835 0.000 . 306 27 28 GLU N N 119.508 0.000 . 307 28 29 GLU H H 8.164 0.000 . 308 28 29 GLU HA H 4.105 0.000 . 309 28 29 GLU HB2 H 2.201 0.000 . 310 28 29 GLU HB3 H 2.054 0.000 . 311 28 29 GLU HG2 H 2.265 0.000 . 312 28 29 GLU HG3 H 2.265 0.000 . 313 28 29 GLU C C 177.634 0.000 . 314 28 29 GLU CA C 59.264 0.000 . 315 28 29 GLU CB C 29.055 0.000 . 316 28 29 GLU CG C 36.605 0.000 . 317 28 29 GLU N N 122.658 0.000 . 318 29 30 ALA H H 7.433 0.000 . 319 29 30 ALA HA H 4.476 0.000 . 320 29 30 ALA HB H 1.608 0.000 . 321 29 30 ALA C C 177.282 0.000 . 322 29 30 ALA CA C 52.052 0.000 . 323 29 30 ALA CB C 19.115 0.000 . 324 29 30 ALA N N 119.216 0.000 . 325 30 31 GLY H H 7.932 0.000 . 326 30 31 GLY HA2 H 4.218 0.000 . 327 30 31 GLY HA3 H 3.843 0.000 . 328 30 31 GLY C C 174.629 0.000 . 329 30 31 GLY CA C 45.391 0.000 . 330 30 31 GLY N N 106.654 0.000 . 331 31 32 LEU H H 8.078 0.000 . 332 31 32 LEU HA H 4.456 0.000 . 333 31 32 LEU HB2 H 1.556 0.000 . 334 31 32 LEU HB3 H 1.556 0.000 . 335 31 32 LEU HG H 1.632 0.000 . 336 31 32 LEU HD1 H 0.868 0.000 . 337 31 32 LEU HD2 H 0.852 0.000 . 338 31 32 LEU C C 175.406 0.000 . 339 31 32 LEU CA C 54.656 0.000 . 340 31 32 LEU CB C 42.629 0.000 . 341 31 32 LEU CG C 27.811 0.000 . 342 31 32 LEU CD1 C 25.984 0.000 . 343 31 32 LEU CD2 C 24.030 0.000 . 344 31 32 LEU N N 121.203 0.000 . 345 32 33 ASP H H 8.418 0.000 . 346 32 33 ASP HA H 4.909 0.000 . 347 32 33 ASP HB2 H 2.753 0.000 . 348 32 33 ASP HB3 H 2.586 0.000 . 349 32 33 ASP C C 174.882 0.000 . 350 32 33 ASP CA C 53.119 0.000 . 351 32 33 ASP CB C 41.068 0.000 . 352 32 33 ASP N N 121.884 0.000 . 353 33 34 LEU H H 8.088 0.000 . 354 33 34 LEU HA H 4.665 0.000 . 355 33 34 LEU HB2 H 1.433 0.000 . 356 33 34 LEU HB3 H 1.237 0.000 . 357 33 34 LEU HG H 1.015 0.000 . 358 33 34 LEU HD1 H 0.829 0.000 . 359 33 34 LEU HD2 H 1.016 0.000 . 360 33 34 LEU CA C 51.940 0.000 . 361 33 34 LEU CB C 42.403 0.000 . 362 33 34 LEU CG C 27.771 0.000 . 363 33 34 LEU CD1 C 25.574 0.000 . 364 33 34 LEU CD2 C 23.360 0.000 . 365 33 34 LEU N N 124.734 0.000 . 366 34 35 PRO HA H 4.372 0.000 . 367 34 35 PRO HB2 H 2.016 0.000 . 368 34 35 PRO HB3 H 1.839 0.000 . 369 34 35 PRO HG2 H 1.852 0.000 . 370 34 35 PRO HG3 H 1.586 0.000 . 371 34 35 PRO HD2 H 3.068 0.000 . 372 34 35 PRO HD3 H 2.778 0.000 . 373 34 35 PRO CA C 62.760 0.000 . 374 34 35 PRO CB C 32.298 0.000 . 375 34 35 PRO CG C 28.162 0.000 . 376 34 35 PRO CD C 49.222 0.000 . 377 46 47 ALA HA H 4.729 0.000 . 378 46 47 ALA HB H 1.628 0.000 . 379 46 47 ALA C C 178.058 0.000 . 380 46 47 ALA CA C 53.204 0.000 . 381 46 47 ALA CB C 18.088 0.000 . 382 47 48 GLY H H 9.815 0.000 . 383 47 48 GLY HA2 H 4.831 0.000 . 384 47 48 GLY HA3 H 3.299 0.000 . 385 47 48 GLY C C 178.913 0.000 . 386 47 48 GLY CA C 44.047 0.000 . 387 47 48 GLY N N 112.650 0.000 . 388 48 49 LYS H H 9.129 0.000 . 389 48 49 LYS HA H 4.936 0.000 . 390 48 49 LYS HB2 H 1.292 0.000 . 391 48 49 LYS HB3 H 1.525 0.000 . 392 48 49 LYS HG2 H 0.652 0.000 . 393 48 49 LYS HG3 H 0.652 0.000 . 394 48 49 LYS HD2 H 1.157 0.000 . 395 48 49 LYS HD3 H 1.157 0.000 . 396 48 49 LYS HE2 H 2.409 0.000 . 397 48 49 LYS HE3 H 2.327 0.000 . 398 48 49 LYS C C 175.432 0.000 . 399 48 49 LYS CA C 54.866 0.000 . 400 48 49 LYS CB C 36.588 0.000 . 401 48 49 LYS CG C 25.314 0.000 . 402 48 49 LYS CD C 28.999 0.000 . 403 48 49 LYS CE C 41.720 0.000 . 404 48 49 LYS N N 120.076 0.000 . 405 49 50 VAL H H 9.523 0.000 . 406 49 50 VAL HA H 3.940 0.000 . 407 49 50 VAL HB H 2.005 0.000 . 408 49 50 VAL HG1 H 0.743 0.000 . 409 49 50 VAL HG2 H 0.687 0.000 . 410 49 50 VAL C C 175.133 0.000 . 411 49 50 VAL CA C 63.365 0.000 . 412 49 50 VAL CB C 31.981 0.000 . 413 49 50 VAL CG1 C 21.700 0.000 . 414 49 50 VAL CG2 C 21.692 0.000 . 415 49 50 VAL N N 127.642 0.000 . 416 50 51 ALA H H 8.792 0.000 . 417 50 51 ALA HA H 4.433 0.000 . 418 50 51 ALA HB H 1.248 0.000 . 419 50 51 ALA C C 177.108 0.000 . 420 50 51 ALA CA C 52.234 0.000 . 421 50 51 ALA CB C 19.925 0.000 . 422 50 51 ALA N N 102.132 0.000 . 423 51 52 ALA H H 7.745 0.000 . 424 51 52 ALA HA H 4.500 0.000 . 425 51 52 ALA HB H 1.375 0.000 . 426 51 52 ALA C C 176.563 0.000 . 427 51 52 ALA CA C 52.396 0.000 . 428 51 52 ALA CB C 21.708 0.000 . 429 51 52 ALA N N 119.480 0.000 . 430 52 53 GLY H H 8.516 0.000 . 431 52 53 GLY HA2 H 4.412 0.000 . 432 52 53 GLY HA3 H 3.766 0.000 . 433 52 53 GLY C C 172.018 0.000 . 434 52 53 GLY CA C 44.029 0.000 . 435 52 53 GLY N N 108.710 0.000 . 436 53 54 THR H H 7.932 0.000 . 437 53 54 THR HA H 4.707 0.000 . 438 53 54 THR HB H 4.024 0.000 . 439 53 54 THR HG2 H 0.995 0.000 . 440 53 54 THR C C 173.198 0.000 . 441 53 54 THR CA C 59.740 0.000 . 442 53 54 THR CB C 72.296 0.000 . 443 53 54 THR CG2 C 21.286 0.000 . 444 53 54 THR N N 106.654 0.000 . 445 54 55 VAL H H 8.211 0.000 . 446 54 55 VAL HA H 5.030 0.000 . 447 54 55 VAL HB H 1.928 0.000 . 448 54 55 VAL HG1 H 0.733 0.000 . 449 54 55 VAL HG2 H 0.642 0.000 . 450 54 55 VAL C C 174.681 0.000 . 451 54 55 VAL CA C 58.343 0.000 . 452 54 55 VAL CB C 36.031 0.000 . 453 54 55 VAL CG1 C 22.038 0.000 . 454 54 55 VAL CG2 C 18.157 0.000 . 455 54 55 VAL N N 110.217 0.000 . 456 55 56 ASP H H 9.535 0.000 . 457 55 56 ASP HA H 5.019 0.000 . 458 55 56 ASP HB2 H 2.982 0.000 . 459 55 56 ASP HB3 H 2.673 0.000 . 460 55 56 ASP C C 175.900 0.000 . 461 55 56 ASP CA C 53.179 0.000 . 462 55 56 ASP CB C 43.430 0.000 . 463 55 56 ASP N N 121.085 0.000 . 464 56 57 GLN H H 9.270 0.000 . 465 56 57 GLN HA H 5.532 0.000 . 466 56 57 GLN HB2 H 2.410 0.000 . 467 56 57 GLN HB3 H 1.430 0.000 . 468 56 57 GLN HG2 H 2.465 0.000 . 469 56 57 GLN HG3 H 2.194 0.000 . 470 56 57 GLN HE21 H 7.299 0.000 . 471 56 57 GLN HE22 H 7.024 0.000 . 472 56 57 GLN C C 176.233 0.000 . 473 56 57 GLN CA C 53.067 0.000 . 474 56 57 GLN CB C 28.423 0.000 . 475 56 57 GLN CG C 32.106 0.000 . 476 56 57 GLN CD C 178.137 0.000 . 477 56 57 GLN N N 124.248 0.000 . 478 56 57 GLN NE2 N 108.671 0.000 . 479 57 58 SER H H 8.491 0.000 . 480 57 58 SER HA H 4.234 0.000 . 481 57 58 SER HB2 H 4.104 0.000 . 482 57 58 SER HB3 H 4.040 0.000 . 483 57 58 SER C C 175.154 0.000 . 484 57 58 SER CA C 62.676 0.000 . 485 57 58 SER CB C 63.213 0.000 . 486 57 58 SER N N 118.299 0.000 . 487 58 59 ASP H H 8.885 0.000 . 488 58 59 ASP HA H 4.719 0.000 . 489 58 59 ASP HB2 H 2.608 0.000 . 490 58 59 ASP HB3 H 2.855 0.000 . 491 58 59 ASP C C 176.196 0.000 . 492 58 59 ASP CA C 55.408 0.000 . 493 58 59 ASP CB C 40.293 0.000 . 494 58 59 ASP N N 119.055 0.000 . 495 59 60 GLN H H 8.394 0.000 . 496 59 60 GLN HA H 4.215 0.000 . 497 59 60 GLN HB2 H 1.866 0.000 . 498 59 60 GLN HB3 H 1.866 0.000 . 499 59 60 GLN HG2 H 2.811 0.000 . 500 59 60 GLN HG3 H 2.811 0.000 . 501 59 60 GLN HE21 H 7.201 0.000 . 502 59 60 GLN HE22 H 7.045 0.000 . 503 59 60 GLN C C 174.169 0.000 . 504 59 60 GLN CA C 55.943 0.000 . 505 59 60 GLN CB C 29.290 0.000 . 506 59 60 GLN CG C 32.970 0.000 . 507 59 60 GLN CD C 179.591 0.000 . 508 59 60 GLN N N 122.287 0.000 . 509 59 60 GLN NE2 N 112.342 0.000 . 510 60 61 SER H H 8.871 0.000 . 511 60 61 SER HA H 4.729 0.000 . 512 60 61 SER HB2 H 3.957 0.000 . 513 60 61 SER HB3 H 3.709 0.000 . 514 60 61 SER C C 173.467 0.000 . 515 60 61 SER CA C 58.201 0.000 . 516 60 61 SER CB C 65.221 0.000 . 517 60 61 SER N N 113.844 0.000 . 518 61 62 PHE H H 7.691 0.000 . 519 61 62 PHE HA H 4.397 0.000 . 520 61 62 PHE HB2 H 3.140 0.000 . 521 61 62 PHE HB3 H 3.140 0.000 . 522 61 62 PHE HD1 H 6.895 0.000 . 523 61 62 PHE HD2 H 6.895 0.000 . 524 61 62 PHE HE1 H 7.139 0.000 . 525 61 62 PHE HE2 H 7.139 0.000 . 526 61 62 PHE C C 176.268 0.000 . 527 61 62 PHE CA C 60.986 0.000 . 528 61 62 PHE CB C 43.362 0.000 . 529 61 62 PHE CD1 C 131.183 0.000 . 530 61 62 PHE CD2 C 131.183 0.000 . 531 61 62 PHE CE1 C 130.795 0.000 . 532 61 62 PHE CE2 C 130.795 0.000 . 533 61 62 PHE N N 123.610 0.000 . 534 62 63 LEU H H 10.705 0.000 . 535 62 63 LEU HA H 4.346 0.000 . 536 62 63 LEU HB2 H 1.789 0.000 . 537 62 63 LEU HB3 H 1.789 0.000 . 538 62 63 LEU HG H 1.810 0.000 . 539 62 63 LEU HD1 H 0.694 0.000 . 540 62 63 LEU HD2 H 1.092 0.000 . 541 62 63 LEU C C 177.920 0.000 . 542 62 63 LEU CA C 54.152 0.000 . 543 62 63 LEU CB C 42.638 0.000 . 544 62 63 LEU CG C 26.907 0.000 . 545 62 63 LEU CD1 C 27.097 0.000 . 546 62 63 LEU CD2 C 23.314 0.000 . 547 62 63 LEU N N 121.203 0.000 . 548 63 64 ASP H H 8.672 0.000 . 549 63 64 ASP HA H 4.680 0.000 . 550 63 64 ASP HB2 H 2.589 0.000 . 551 63 64 ASP HB3 H 3.114 0.000 . 552 63 64 ASP C C 176.479 0.000 . 553 63 64 ASP CA C 51.738 0.000 . 554 63 64 ASP CB C 41.706 0.000 . 555 63 64 ASP N N 121.418 0.000 . 556 64 65 ASP H H 8.282 0.000 . 557 64 65 ASP HA H 4.283 0.000 . 558 64 65 ASP HB2 H 2.600 0.000 . 559 64 65 ASP HB3 H 2.576 0.000 . 560 64 65 ASP C C 179.309 0.000 . 561 64 65 ASP CA C 57.917 0.000 . 562 64 65 ASP CB C 40.862 0.000 . 563 64 65 ASP N N 117.220 0.000 . 564 65 66 ALA H H 8.215 0.000 . 565 65 66 ALA HA H 4.137 0.000 . 566 65 66 ALA HB H 1.442 0.000 . 567 65 66 ALA C C 180.917 0.000 . 568 65 66 ALA CA C 54.858 0.000 . 569 65 66 ALA CB C 17.749 0.000 . 570 65 66 ALA N N 125.398 0.000 . 571 66 67 GLN H H 8.821 0.000 . 572 66 67 GLN HA H 4.315 0.000 . 573 66 67 GLN HB2 H 2.406 0.000 . 574 66 67 GLN HB3 H 1.673 0.000 . 575 66 67 GLN HG2 H 2.710 0.000 . 576 66 67 GLN HG3 H 2.245 0.000 . 577 66 67 GLN HE21 H 7.395 0.000 . 578 66 67 GLN HE22 H 6.253 0.000 . 579 66 67 GLN C C 180.587 0.000 . 580 66 67 GLN CA C 59.051 0.000 . 581 66 67 GLN CB C 28.727 0.000 . 582 66 67 GLN CG C 34.168 0.000 . 583 66 67 GLN CD C 178.781 0.000 . 584 66 67 GLN N N 119.386 0.000 . 585 66 67 GLN NE2 N 110.246 0.000 . 586 67 68 MET H H 8.504 0.000 . 587 67 68 MET HA H 4.432 0.000 . 588 67 68 MET HB2 H 2.239 0.000 . 589 67 68 MET HB3 H 2.239 0.000 . 590 67 68 MET HG2 H 2.627 0.000 . 591 67 68 MET HG3 H 2.627 0.000 . 592 67 68 MET C C 181.267 0.000 . 593 67 68 MET CA C 59.988 0.000 . 594 67 68 MET CB C 33.535 0.000 . 595 67 68 MET CG C 33.849 0.000 . 596 67 68 MET N N 118.975 0.000 . 597 68 69 GLY H H 8.697 0.000 . 598 68 69 GLY HA2 H 3.968 0.000 . 599 68 69 GLY HA3 H 3.968 0.000 . 600 68 69 GLY C C 174.778 0.000 . 601 68 69 GLY CA C 46.687 0.000 . 602 68 69 GLY N N 110.904 0.000 . 603 69 70 ASN H H 7.536 0.000 . 604 69 70 ASN HA H 4.892 0.000 . 605 69 70 ASN HB2 H 3.091 0.000 . 606 69 70 ASN HB3 H 2.939 0.000 . 607 69 70 ASN HD21 H 7.637 0.000 . 608 69 70 ASN HD22 H 6.958 0.000 . 609 69 70 ASN C C 174.610 0.000 . 610 69 70 ASN CA C 53.121 0.000 . 611 69 70 ASN CB C 39.395 0.000 . 612 69 70 ASN CG C 176.953 0.000 . 613 69 70 ASN N N 118.203 0.000 . 614 69 70 ASN ND2 N 112.777 0.000 . 615 70 71 GLY H H 7.725 0.000 . 616 70 71 GLY HA2 H 4.201 0.000 . 617 70 71 GLY HA3 H 3.708 0.000 . 618 70 71 GLY C C 174.423 0.000 . 619 70 71 GLY CA C 45.178 0.000 . 620 70 71 GLY N N 104.994 0.000 . 621 71 72 PHE H H 7.750 0.000 . 622 71 72 PHE HA H 5.041 0.000 . 623 71 72 PHE HB2 H 2.590 0.000 . 624 71 72 PHE HB3 H 2.780 0.000 . 625 71 72 PHE HD1 H 7.372 0.000 . 626 71 72 PHE HD2 H 7.372 0.000 . 627 71 72 PHE HE1 H 7.063 0.000 . 628 71 72 PHE HE2 H 7.063 0.000 . 629 71 72 PHE C C 175.618 0.000 . 630 71 72 PHE CA C 60.490 0.000 . 631 71 72 PHE CB C 39.860 0.000 . 632 71 72 PHE CD1 C 131.316 0.000 . 633 71 72 PHE CD2 C 131.316 0.000 . 634 71 72 PHE CE1 C 129.606 0.000 . 635 71 72 PHE CE2 C 129.606 0.000 . 636 71 72 PHE N N 117.987 0.000 . 637 72 73 VAL H H 8.578 0.000 . 638 72 73 VAL HA H 5.073 0.000 . 639 72 73 VAL HB H 1.723 0.000 . 640 72 73 VAL HG1 H 0.489 0.000 . 641 72 73 VAL HG2 H 0.618 0.000 . 642 72 73 VAL CA C 57.273 0.000 . 643 72 73 VAL CB C 34.219 0.000 . 644 72 73 VAL CG1 C 22.726 0.000 . 645 72 73 VAL CG2 C 19.816 0.000 . 646 72 73 VAL N N 117.069 0.000 . 647 76 77 VAL HA H 2.939 0.000 . 648 76 77 VAL HG1 H 1.166 0.000 . 649 76 77 VAL HG2 H 1.166 0.000 . 650 76 77 VAL C C 172.825 0.000 . 651 76 77 VAL CA C 59.273 0.000 . 652 76 77 VAL CB C 31.330 0.000 . 653 76 77 VAL CG1 C 21.700 0.000 . 654 77 78 ALA H H 6.318 0.000 . 655 77 78 ALA HA H 5.141 0.000 . 656 77 78 ALA HB H 1.000 0.000 . 657 77 78 ALA C C 175.744 0.000 . 658 77 78 ALA CA C 49.687 0.000 . 659 77 78 ALA CB C 22.339 0.000 . 660 77 78 ALA N N 120.939 0.000 . 661 78 79 TYR H H 9.113 0.000 . 662 78 79 TYR HA H 5.380 0.000 . 663 78 79 TYR HB2 H 3.270 0.000 . 664 78 79 TYR HB3 H 2.737 0.000 . 665 78 79 TYR HD1 H 7.068 0.000 . 666 78 79 TYR HD2 H 7.020 0.000 . 667 78 79 TYR HE1 H 6.370 0.000 . 668 78 79 TYR HE2 H 6.370 0.000 . 669 78 79 TYR CA C 54.396 0.000 . 670 78 79 TYR CB C 39.660 0.000 . 671 78 79 TYR CD1 C 133.151 0.000 . 672 78 79 TYR CD2 C 133.151 0.000 . 673 78 79 TYR CE1 C 118.140 0.000 . 674 78 79 TYR CE2 C 118.140 0.000 . 675 78 79 TYR N N 122.466 0.000 . 676 79 80 PRO HA H 4.744 0.000 . 677 79 80 PRO HB2 H 1.920 0.000 . 678 79 80 PRO HB3 H 1.920 0.000 . 679 79 80 PRO HG2 H 2.444 0.000 . 680 79 80 PRO HG3 H 2.166 0.000 . 681 79 80 PRO HD2 H 4.137 0.000 . 682 79 80 PRO HD3 H 4.266 0.000 . 683 79 80 PRO C C 176.434 0.000 . 684 79 80 PRO CA C 63.345 0.000 . 685 79 80 PRO CB C 31.141 0.000 . 686 79 80 PRO CG C 28.246 0.000 . 687 79 80 PRO CD C 50.477 0.000 . 688 80 81 THR H H 8.470 0.000 . 689 80 81 THR HA H 4.204 0.000 . 690 80 81 THR HB H 4.470 0.000 . 691 80 81 THR HG2 H 1.118 0.000 . 692 80 81 THR C C 171.733 0.000 . 693 80 81 THR CA C 60.121 0.000 . 694 80 81 THR CB C 68.267 0.000 . 695 80 81 THR CG2 C 23.429 0.000 . 696 80 81 THR N N 110.712 0.000 . 697 81 82 SER H H 7.604 0.000 . 698 81 82 SER HA H 3.869 0.000 . 699 81 82 SER HB2 H 4.100 0.000 . 700 81 82 SER HB3 H 3.848 0.000 . 701 81 82 SER C C 172.754 0.000 . 702 81 82 SER CA C 57.892 0.000 . 703 81 82 SER CB C 66.405 0.000 . 704 81 82 SER N N 114.994 0.000 . 705 82 83 ASP H H 8.690 0.000 . 706 82 83 ASP HA H 5.164 0.000 . 707 82 83 ASP HB2 H 2.785 0.000 . 708 82 83 ASP HB3 H 2.644 0.000 . 709 82 83 ASP C C 178.987 0.000 . 710 82 83 ASP CA C 56.313 0.000 . 711 82 83 ASP CB C 39.386 0.000 . 712 82 83 ASP N N 120.462 0.000 . 713 83 84 CYS H H 8.922 0.000 . 714 83 84 CYS HA H 5.139 0.000 . 715 83 84 CYS HB2 H 3.015 0.000 . 716 83 84 CYS HB3 H 2.910 0.000 . 717 83 84 CYS HG H 2.084 0.000 . 718 83 84 CYS C C 172.614 0.000 . 719 83 84 CYS CA C 56.370 0.000 . 720 83 84 CYS CB C 31.550 0.000 . 721 83 84 CYS N N 120.974 0.000 . 722 84 85 THR H H 8.637 0.000 . 723 84 85 THR HA H 5.464 0.000 . 724 84 85 THR HB H 3.866 0.000 . 725 84 85 THR HG2 H 1.057 0.000 . 726 84 85 THR C C 173.477 0.000 . 727 84 85 THR CA C 61.171 0.000 . 728 84 85 THR CB C 70.791 0.000 . 729 84 85 THR CG2 C 21.407 0.000 . 730 84 85 THR N N 116.819 0.000 . 731 85 86 ILE H H 9.433 0.000 . 732 85 86 ILE HA H 4.831 0.000 . 733 85 86 ILE HB H 1.733 0.000 . 734 85 86 ILE HG12 H 1.098 0.000 . 735 85 86 ILE HG13 H 1.306 0.000 . 736 85 86 ILE HG2 H 0.484 0.000 . 737 85 86 ILE HD1 H 0.677 0.000 . 738 85 86 ILE C C 174.828 0.000 . 739 85 86 ILE CA C 57.901 0.000 . 740 85 86 ILE CB C 41.567 0.000 . 741 85 86 ILE CG1 C 27.765 0.000 . 742 85 86 ILE CG2 C 16.182 0.000 . 743 85 86 ILE CD1 C 13.018 0.000 . 744 85 86 ILE N N 127.705 0.000 . 745 86 87 GLN H H 9.533 0.000 . 746 86 87 GLN HA H 5.081 0.000 . 747 86 87 GLN HB2 H 1.939 0.000 . 748 86 87 GLN HB3 H 2.174 0.000 . 749 86 87 GLN HG2 H 2.333 0.000 . 750 86 87 GLN HG3 H 2.418 0.000 . 751 86 87 GLN HE21 H 7.276 0.000 . 752 86 87 GLN HE22 H 6.779 0.000 . 753 86 87 GLN C C 176.145 0.000 . 754 86 87 GLN CA C 54.821 0.000 . 755 86 87 GLN CB C 29.689 0.000 . 756 86 87 GLN CG C 33.889 0.000 . 757 86 87 GLN CD C 178.712 0.000 . 758 86 87 GLN N N 128.424 0.000 . 759 86 87 GLN NE2 N 110.210 0.000 . 760 87 88 THR H H 8.292 0.000 . 761 87 88 THR HA H 4.600 0.000 . 762 87 88 THR HB H 4.718 0.000 . 763 87 88 THR HG2 H 1.092 0.000 . 764 87 88 THR C C 175.822 0.000 . 765 87 88 THR CA C 62.643 0.000 . 766 87 88 THR CB C 68.604 0.000 . 767 87 88 THR CG2 C 23.095 0.000 . 768 87 88 THR N N 117.634 0.000 . 769 88 89 HIS H H 9.658 0.000 . 770 88 89 HIS HA H 4.580 0.000 . 771 88 89 HIS HB2 H 3.320 0.000 . 772 88 89 HIS HB3 H 3.320 0.000 . 773 88 89 HIS HD1 H 8.971 0.000 . 774 88 89 HIS HD2 H 7.203 0.000 . 775 88 89 HIS HE1 H 7.762 0.000 . 776 88 89 HIS C C 177.884 0.000 . 777 88 89 HIS CA C 58.580 0.000 . 778 88 89 HIS CB C 26.340 0.000 . 779 88 89 HIS CD2 C 117.932 0.000 . 780 88 89 HIS CE1 C 137.876 0.000 . 781 88 89 HIS N N 117.083 0.000 . 782 89 90 GLN H H 7.591 0.000 . 783 89 90 GLN HA H 4.735 0.000 . 784 89 90 GLN HB2 H 2.830 0.000 . 785 89 90 GLN HB3 H 1.155 0.000 . 786 89 90 GLN HG2 H 2.130 0.000 . 787 89 90 GLN HG3 H 1.910 0.000 . 788 89 90 GLN HE21 H 6.930 0.000 . 789 89 90 GLN HE22 H 6.883 0.000 . 790 89 90 GLN C C 175.239 0.000 . 791 89 90 GLN CA C 53.949 0.000 . 792 89 90 GLN CB C 29.312 0.000 . 793 89 90 GLN CG C 33.704 0.000 . 794 89 90 GLN CD C 178.000 0.000 . 795 89 90 GLN N N 112.869 0.000 . 796 89 90 GLN NE2 N 114.400 0.000 . 797 90 91 GLU H H 8.327 0.000 . 798 90 91 GLU HA H 3.588 0.000 . 799 90 91 GLU HB2 H 2.248 0.000 . 800 90 91 GLU HB3 H 1.975 0.000 . 801 90 91 GLU HG2 H 1.990 0.000 . 802 90 91 GLU HG3 H 2.241 0.000 . 803 90 91 GLU C C 177.210 0.000 . 804 90 91 GLU CA C 61.485 0.000 . 805 90 91 GLU CB C 29.147 0.000 . 806 90 91 GLU CG C 37.430 0.000 . 807 90 91 GLU N N 122.583 0.000 . 808 91 92 GLU H H 8.666 0.000 . 809 91 92 GLU HA H 4.041 0.000 . 810 91 92 GLU HB2 H 2.051 0.000 . 811 91 92 GLU HB3 H 2.051 0.000 . 812 91 92 GLU HG2 H 2.469 0.000 . 813 91 92 GLU HG3 H 2.204 0.000 . 814 91 92 GLU C C 179.055 0.000 . 815 91 92 GLU CA C 59.647 0.000 . 816 91 92 GLU CB C 28.826 0.000 . 817 91 92 GLU CG C 36.232 0.000 . 818 91 92 GLU N N 115.209 0.000 . 819 92 93 ALA H H 7.628 0.000 . 820 92 93 ALA HA H 4.212 0.000 . 821 92 93 ALA HB H 1.939 0.000 . 822 92 93 ALA C C 179.762 0.000 . 823 92 93 ALA CA C 54.200 0.000 . 824 92 93 ALA CB C 16.917 0.000 . 825 92 93 ALA N N 121.790 0.000 . 826 93 94 LEU H H 7.694 0.000 . 827 93 94 LEU HA H 3.263 0.000 . 828 93 94 LEU HB2 H 1.305 0.000 . 829 93 94 LEU HB3 H 0.970 0.000 . 830 93 94 LEU HG H 0.823 0.000 . 831 93 94 LEU HD1 H 0.153 0.000 . 832 93 94 LEU HD2 H 0.153 0.000 . 833 93 94 LEU C C 177.803 0.000 . 834 93 94 LEU CA C 57.031 0.000 . 835 93 94 LEU CB C 41.310 0.000 . 836 93 94 LEU CG C 26.417 0.000 . 837 93 94 LEU CD1 C 24.206 0.000 . 838 93 94 LEU CD2 C 24.206 0.000 . 839 93 94 LEU N N 119.699 0.000 . 840 94 95 TYR H H 7.343 0.000 . 841 94 95 TYR HA H 4.374 0.000 . 842 94 95 TYR HB2 H 3.240 0.000 . 843 94 95 TYR HB3 H 2.770 0.000 . 844 94 95 TYR HD1 H 7.160 0.000 . 845 94 95 TYR HD2 H 7.160 0.000 . 846 94 95 TYR HE1 H 6.810 0.000 . 847 94 95 TYR HE2 H 6.810 0.000 . 848 94 95 TYR C C 176.548 0.000 . 849 94 95 TYR CA C 58.822 0.000 . 850 94 95 TYR CB C 38.500 0.000 . 851 94 95 TYR CD1 C 131.580 0.000 . 852 94 95 TYR CD2 C 131.580 0.000 . 853 94 95 TYR CE1 C 118.150 0.000 . 854 94 95 TYR CE2 C 118.150 0.000 . 855 94 95 TYR N N 116.307 0.000 . 856 95 96 GLU H H 7.707 0.000 . 857 95 96 GLU HA H 4.161 0.000 . 858 95 96 GLU HB2 H 2.071 0.000 . 859 95 96 GLU HB3 H 2.071 0.000 . 860 95 96 GLU HG2 H 2.276 0.000 . 861 95 96 GLU HG3 H 2.378 0.000 . 862 95 96 GLU C C 176.704 0.000 . 863 95 96 GLU CA C 57.795 0.000 . 864 95 96 GLU CB C 30.121 0.000 . 865 95 96 GLU CG C 36.171 0.000 . 866 95 96 GLU N N 120.194 0.000 . 867 96 97 ASN H H 8.195 0.000 . 868 96 97 ASN HA H 4.580 0.000 . 869 96 97 ASN HB2 H 2.777 0.000 . 870 96 97 ASN HB3 H 2.777 0.000 . 871 96 97 ASN HD21 H 7.710 0.000 . 872 96 97 ASN HD22 H 6.927 0.000 . 873 96 97 ASN C C 176.061 0.000 . 874 96 97 ASN CA C 54.092 0.000 . 875 96 97 ASN CB C 38.864 0.000 . 876 96 97 ASN CG C 177.124 0.000 . 877 96 97 ASN N N 118.074 0.000 . 878 96 97 ASN ND2 N 112.778 0.000 . 879 97 98 LEU H H 7.912 0.000 . 880 97 98 LEU HA H 4.142 0.000 . 881 97 98 LEU HB2 H 1.605 0.000 . 882 97 98 LEU HB3 H 1.605 0.000 . 883 97 98 LEU HG H 1.426 0.000 . 884 97 98 LEU HD1 H 0.808 0.000 . 885 97 98 LEU HD2 H 0.742 0.000 . 886 97 98 LEU C C 177.094 0.000 . 887 97 98 LEU CA C 55.429 0.000 . 888 97 98 LEU CB C 42.562 0.000 . 889 97 98 LEU CG C 26.741 0.000 . 890 97 98 LEU CD1 C 24.939 0.000 . 891 97 98 LEU CD2 C 23.430 0.000 . 892 97 98 LEU N N 120.760 0.000 . 893 98 99 TYR H H 7.898 0.000 . 894 98 99 TYR HA H 4.520 0.000 . 895 98 99 TYR HB2 H 2.950 0.000 . 896 98 99 TYR HB3 H 2.950 0.000 . 897 98 99 TYR HD1 H 6.977 0.000 . 898 98 99 TYR HD2 H 6.977 0.000 . 899 98 99 TYR HE1 H 6.760 0.000 . 900 98 99 TYR HE2 H 6.760 0.000 . 901 98 99 TYR C C 175.296 0.000 . 902 98 99 TYR CA C 57.640 0.000 . 903 98 99 TYR CB C 38.660 0.000 . 904 98 99 TYR CD1 C 133.188 0.000 . 905 98 99 TYR CD2 C 133.188 0.000 . 906 98 99 TYR CE1 C 118.100 0.000 . 907 98 99 TYR CE2 C 118.100 0.000 . 908 98 99 TYR N N 118.892 0.000 . 909 99 100 PHE H H 7.931 0.000 . 910 99 100 PHE HA H 4.478 0.000 . 911 99 100 PHE HB2 H 3.166 0.000 . 912 99 100 PHE HB3 H 2.987 0.000 . 913 99 100 PHE HD1 H 7.332 0.000 . 914 99 100 PHE HD2 H 7.287 0.000 . 915 99 100 PHE HE1 H 7.270 0.000 . 916 99 100 PHE HE2 H 7.270 0.000 . 917 99 100 PHE C C 174.558 0.000 . 918 99 100 PHE CA C 58.151 0.000 . 919 99 100 PHE CB C 39.561 0.000 . 920 99 100 PHE CD1 C 131.720 0.000 . 921 99 100 PHE CD2 C 131.720 0.000 . 922 99 100 PHE CE1 C 129.800 0.000 . 923 99 100 PHE CE2 C 129.800 0.000 . 924 99 100 PHE N N 121.225 0.000 . 925 100 101 GLN H H 7.728 0.000 . 926 100 101 GLN HA H 4.105 0.000 . 927 100 101 GLN HB2 H 1.889 0.000 . 928 100 101 GLN HB3 H 1.889 0.000 . 929 100 101 GLN HG2 H 2.233 0.000 . 930 100 101 GLN HG3 H 2.233 0.000 . 931 100 101 GLN HE21 H 7.486 0.000 . 932 100 101 GLN HE22 H 6.798 0.000 . 933 100 101 GLN CA C 57.503 0.000 . 934 100 101 GLN CB C 30.747 0.000 . 935 100 101 GLN CG C 34.182 0.000 . 936 100 101 GLN CD C 181.212 0.000 . 937 100 101 GLN N N 126.264 0.000 . 938 100 101 GLN NE2 N 112.390 0.000 . stop_ save_