data_16037 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; BlrP1 BLUF ; _BMRB_accession_number 16037 _BMRB_flat_file_name bmr16037.str _Entry_type original _Submission_date 2008-11-19 _Accession_date 2008-11-19 _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 Wu Qiong . . 2 Gardner Kevin H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 899 "13C chemical shifts" 677 "15N chemical shifts" 154 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-05-05 update BMRB 'complete entry citation' 2009-03-31 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and Insight into Blue Light-Induced Changes in the BlrP1 BLUF Domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19191473 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Qiong . . 2 Gardner Kevin . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 48 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2620 _Page_last 2629 _Year 2009 _Details . loop_ _Keyword BLUF Photoreceptor stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name BlrP1_BLUF _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BlrP1_BLUF $BlrP1_BLUF 'FLAVIN MONONUCLEOTIDE' $FMN 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_BlrP1_BLUF _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BlrP1_BLUF _Molecular_mass 16924.424 _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; GEFMLTTLIYRSQVHPDRPP VDLDALVHRASSKNLPLGIT GILLFNGLQFFQVLEGTEEA LESLFSEIQSDPRHRDVVEL MRDYSAYRRFHGTGMRILDL RLFETDGALEEILRFSTFGV TEPVNDRMFRLLSAFIADGG RYCLPEPL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLU 3 PHE 4 MET 5 LEU 6 THR 7 THR 8 LEU 9 ILE 10 TYR 11 ARG 12 SER 13 GLN 14 VAL 15 HIS 16 PRO 17 ASP 18 ARG 19 PRO 20 PRO 21 VAL 22 ASP 23 LEU 24 ASP 25 ALA 26 LEU 27 VAL 28 HIS 29 ARG 30 ALA 31 SER 32 SER 33 LYS 34 ASN 35 LEU 36 PRO 37 LEU 38 GLY 39 ILE 40 THR 41 GLY 42 ILE 43 LEU 44 LEU 45 PHE 46 ASN 47 GLY 48 LEU 49 GLN 50 PHE 51 PHE 52 GLN 53 VAL 54 LEU 55 GLU 56 GLY 57 THR 58 GLU 59 GLU 60 ALA 61 LEU 62 GLU 63 SER 64 LEU 65 PHE 66 SER 67 GLU 68 ILE 69 GLN 70 SER 71 ASP 72 PRO 73 ARG 74 HIS 75 ARG 76 ASP 77 VAL 78 VAL 79 GLU 80 LEU 81 MET 82 ARG 83 ASP 84 TYR 85 SER 86 ALA 87 TYR 88 ARG 89 ARG 90 PHE 91 HIS 92 GLY 93 THR 94 GLY 95 MET 96 ARG 97 ILE 98 LEU 99 ASP 100 LEU 101 ARG 102 LEU 103 PHE 104 GLU 105 THR 106 ASP 107 GLY 108 ALA 109 LEU 110 GLU 111 GLU 112 ILE 113 LEU 114 ARG 115 PHE 116 SER 117 THR 118 PHE 119 GLY 120 VAL 121 THR 122 GLU 123 PRO 124 VAL 125 ASN 126 ASP 127 ARG 128 MET 129 PHE 130 ARG 131 LEU 132 LEU 133 SER 134 ALA 135 PHE 136 ILE 137 ALA 138 ASP 139 GLY 140 GLY 141 ARG 142 TYR 143 CYS 144 LEU 145 PRO 146 GLU 147 PRO 148 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-29 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 2KB2 "Blrp1 Bluf" 100.00 148 100.00 100.00 7.89e-101 PDB 3GFX "Klebsiella Pneumoniae Blrp1 Ph 4.5 Calcium/cy-digmp Complex" 97.97 413 100.00 100.00 2.23e-96 PDB 3GFY "Klebsiella Pneumoniae Blrp1 With Fmn And Cyclic Digmp, No Metal Ions" 97.97 413 100.00 100.00 2.23e-96 PDB 3GFZ "Klebsiella Pneumoniae Blrp1 Ph 6 Manganese/cy-digmp Complex" 97.97 413 100.00 100.00 2.23e-96 PDB 3GG0 "Klebsiella Pneumoniae Blrp1 Ph 9.0 Manganese/cy-digmp Complex" 97.97 413 100.00 100.00 2.23e-96 PDB 3GG1 "Klebsiella Pneumoniae Blrp1 Ph 8.0 Calcium/cy-digmp Complex" 97.97 413 100.00 100.00 2.23e-96 DBJ BAH63290 "hypothetical protein KP1_2624 [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 97.97 422 100.00 100.00 2.63e-96 EMBL CCI76711 "unnamed protein product [Klebsiella pneumoniae subsp. rhinoscleromatis SB3432]" 97.97 405 100.00 100.00 1.80e-96 EMBL CCM80630 "Diguanylate cyclase/phosphodiesterase domain 2 (EAL) [Klebsiella pneumoniae subsp. pneumoniae ST258-K26BO]" 97.97 405 100.00 100.00 2.00e-96 EMBL CCM86960 "Diguanylate cyclase/phosphodiesterase domain 2 (EAL) [Klebsiella pneumoniae subsp. pneumoniae ST258-K28BO]" 97.97 405 100.00 100.00 2.00e-96 EMBL CCM95184 "Diguanylate cyclase/phosphodiesterase domain 2 (EAL) [Klebsiella pneumoniae subsp. pneumoniae ST512-K30BO]" 97.97 405 100.00 100.00 2.00e-96 EMBL CCN29648 "conserved hypothetical protein [Klebsiella pneumoniae subsp. pneumoniae Ecl8]" 97.97 405 100.00 100.00 1.80e-96 GB ABR77029 "hypothetical protein KPN_01598 [Klebsiella pneumoniae subsp. pneumoniae MGH 78578]" 97.97 405 100.00 100.00 1.80e-96 GB AEJ98065 "hypothetical protein KPN2242_10805 [Klebsiella pneumoniae KCTC 2242]" 97.97 405 100.00 100.00 1.80e-96 GB AEW61211 "hypothetical protein KPHS_25130 [Klebsiella pneumoniae subsp. pneumoniae HS11286]" 97.97 405 100.00 100.00 2.00e-96 GB AFQ65938 "Diguanylate cyclase/phosphodiesterase domain 2 (EAL) [Klebsiella pneumoniae subsp. pneumoniae 1084]" 97.97 405 100.00 100.00 1.98e-96 GB AGT24399 "Chain A, Klebsiella Pneumoniae Blrp1 Ph 4.5 CalciumCY-Digmp Complex [Klebsiella pneumoniae JM45]" 97.97 405 100.00 100.00 2.00e-96 REF WP_002903812 "MULTISPECIES: diguanylate phosphodiesterase [Enterobacteriaceae]" 97.97 405 100.00 100.00 2.00e-96 REF WP_004143607 "MULTISPECIES: diguanylate phosphodiesterase [Enterobacteriaceae]" 97.97 405 100.00 100.00 1.80e-96 REF WP_004892184 "MULTISPECIES: diguanylate phosphodiesterase [Enterobacteriaceae]" 97.97 405 100.00 100.00 1.98e-96 REF WP_020802923 "cyclic diguanylate phosphodiesterase (EAL) domain protein [Klebsiella pneumoniae]" 97.97 405 100.00 100.00 2.57e-96 REF WP_021314208 "diguanylate phosphodiesterase [Klebsiella pneumoniae]" 97.97 405 100.00 100.00 2.09e-96 stop_ save_ ############# # Ligands # ############# save_FMN _Saveframe_category ligand _Mol_type non-polymer _Name_common "FMN (FLAVIN MONONUCLEOTIDE)" _BMRB_code . _PDB_code FMN _Molecular_mass 456.344 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Oct 17 13:35:57 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C4A C4A C . 0 . ? N5 N5 N . 0 . ? C5A C5A C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C7M C7M C . 0 . ? C8 C8 C . 0 . ? C8M C8M C . 0 . ? C9 C9 C . 0 . ? C9A C9A C . 0 . ? N10 N10 N . 0 . ? C10 C10 C . 0 . ? C1' C1' C . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C5' C5' C . 0 . ? O5' O5' O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? HN3 HN3 H . 0 . ? H6 H6 H . 0 . ? HM71 HM71 H . 0 . ? HM72 HM72 H . 0 . ? HM73 HM73 H . 0 . ? HM81 HM81 H . 0 . ? HM82 HM82 H . 0 . ? HM83 HM83 H . 0 . ? H9 H9 H . 0 . ? H1'1 H1'1 H . 0 . ? H1'2 H1'2 H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H4' H4' H . 0 . ? HO4' HO4' H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 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 N1 C2 ? ? DOUB N1 C10 ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? SING N3 C4 ? ? SING N3 HN3 ? ? DOUB C4 O4 ? ? SING C4 C4A ? ? DOUB C4A N5 ? ? SING C4A C10 ? ? SING N5 C5A ? ? DOUB C5A C6 ? ? SING C5A C9A ? ? SING C6 C7 ? ? SING C6 H6 ? ? SING C7 C7M ? ? DOUB C7 C8 ? ? SING C7M HM71 ? ? SING C7M HM72 ? ? SING C7M HM73 ? ? SING C8 C8M ? ? SING C8 C9 ? ? SING C8M HM81 ? ? SING C8M HM82 ? ? SING C8M HM83 ? ? DOUB C9 C9A ? ? SING C9 H9 ? ? SING C9A N10 ? ? SING N10 C10 ? ? SING N10 C1' ? ? SING C1' C2' ? ? SING C1' H1'1 ? ? SING C1' H1'2 ? ? SING C2' O2' ? ? SING C2' C3' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C3' O3' ? ? SING C3' C4' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING C4' H4' ? ? SING O4' HO4' ? ? SING C5' O5' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING O5' P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? 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 $BlrP1_BLUF 'Klebsiella pneumoniae' 573 Bacteria . Klebsiella pneumoniae 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 $BlrP1_BLUF 'recombinant technology' . Escherichia coli . 'His-Gb1-parallel expression vector' $FMN 'recombinant technology' . Escherichia coli . 'his-Gb1-parallel expression vector' 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 $BlrP1_BLUF 0.1-0.7 mM '[U-99% 13C; U-99% 15N]' $FMN 0.2-0.7 mM '[U-99% 13C; U-99% 15N]' Tris 50 mM 'natural abundance' NaCl 30 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)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_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 30 2 mM pH 7 0.1 pH pressure 1 . atm temperature 298 1 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.25144953 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $ARIA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 BlrP1_BLUF _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 GLU HA H 4.280 0.05 1 2 2 2 GLU HB2 H 1.921 0.05 2 3 2 2 GLU HB3 H 1.806 0.05 2 4 2 2 GLU HG2 H 2.099 0.05 2 5 2 2 GLU HG3 H 2.156 0.05 2 6 2 2 GLU C C 175.812 0.5 1 7 2 2 GLU CA C 56.425 0.5 1 8 2 2 GLU CB C 30.652 0.5 1 9 2 2 GLU CG C 36.077 0.5 1 10 3 3 PHE H H 8.398 0.05 1 11 3 3 PHE HA H 4.612 0.05 1 12 3 3 PHE HB2 H 3.013 0.05 2 13 3 3 PHE HB3 H 3.113 0.05 2 14 3 3 PHE HD1 H 7.227 0.05 3 15 3 3 PHE HD2 H 7.227 0.05 3 16 3 3 PHE HE1 H 7.334 0.05 3 17 3 3 PHE HE2 H 7.334 0.05 3 18 3 3 PHE C C 175.058 0.5 1 19 3 3 PHE CA C 57.654 0.5 1 20 3 3 PHE CB C 39.630 0.5 1 21 3 3 PHE CD1 C 131.402 0.5 3 22 3 3 PHE CD2 C 131.402 0.5 3 23 3 3 PHE N N 121.337 0.5 1 24 4 4 MET H H 8.243 0.05 1 25 4 4 MET HA H 4.453 0.05 1 26 4 4 MET HB2 H 1.903 0.05 2 27 4 4 MET HB3 H 1.957 0.05 2 28 4 4 MET HE H 1.924 0.05 1 29 4 4 MET HG2 H 2.439 0.05 2 30 4 4 MET HG3 H 2.272 0.05 2 31 4 4 MET C C 175.598 0.5 1 32 4 4 MET CA C 54.884 0.5 1 33 4 4 MET CB C 33.339 0.5 1 34 4 4 MET CE C 17.203 0.5 1 35 4 4 MET CG C 32.098 0.5 1 36 4 4 MET N N 122.104 0.5 1 37 5 5 LEU H H 8.491 0.05 1 38 5 5 LEU HA H 4.283 0.05 1 39 5 5 LEU HB2 H 1.531 0.05 2 40 5 5 LEU HB3 H 1.620 0.05 2 41 5 5 LEU HD1 H 0.682 0.05 2 42 5 5 LEU HD2 H 0.682 0.05 2 43 5 5 LEU HG H 1.547 0.05 1 44 5 5 LEU C C 175.950 0.5 1 45 5 5 LEU CA C 54.784 0.5 1 46 5 5 LEU CB C 43.234 0.5 1 47 5 5 LEU CD1 C 25.105 0.5 1 48 5 5 LEU CD2 C 25.105 0.5 1 49 5 5 LEU CG C 27.077 0.5 1 50 5 5 LEU N N 124.657 0.5 1 51 6 6 THR H H 9.050 0.05 1 52 6 6 THR HA H 4.857 0.05 1 53 6 6 THR HB H 3.843 0.05 1 54 6 6 THR HG2 H 0.918 0.05 1 55 6 6 THR C C 172.131 0.5 1 56 6 6 THR CA C 62.490 0.5 1 57 6 6 THR CB C 71.314 0.5 1 58 6 6 THR CG2 C 21.340 0.5 1 59 6 6 THR N N 120.788 0.5 1 60 7 7 THR H H 8.830 0.05 1 61 7 7 THR HA H 5.152 0.05 1 62 7 7 THR HB H 3.679 0.05 1 63 7 7 THR HG2 H 1.071 0.05 1 64 7 7 THR C C 171.935 0.5 1 65 7 7 THR CA C 61.410 0.5 1 66 7 7 THR CB C 70.812 0.5 1 67 7 7 THR CG2 C 22.255 0.5 1 68 7 7 THR N N 120.427 0.5 1 69 8 8 LEU H H 9.233 0.05 1 70 8 8 LEU HA H 5.014 0.05 1 71 8 8 LEU HB2 H 1.097 0.05 2 72 8 8 LEU HB3 H 1.456 0.05 2 73 8 8 LEU HD1 H 0.337 0.05 2 74 8 8 LEU HD2 H 0.096 0.05 2 75 8 8 LEU HG H 1.196 0.05 1 76 8 8 LEU C C 175.810 0.5 1 77 8 8 LEU CA C 53.830 0.5 1 78 8 8 LEU CB C 47.710 0.5 1 79 8 8 LEU CD1 C 24.796 0.5 1 80 8 8 LEU CD2 C 24.796 0.5 1 81 8 8 LEU CG C 28.229 0.5 1 82 8 8 LEU N N 129.746 0.5 1 83 9 9 ILE H H 8.587 0.05 1 84 9 9 ILE HA H 5.307 0.05 1 85 9 9 ILE HB H 1.331 0.05 1 86 9 9 ILE HD1 H 0.924 0.05 1 87 9 9 ILE HG12 H 1.060 0.05 1 88 9 9 ILE HG13 H 1.596 0.05 1 89 9 9 ILE HG2 H 0.190 0.05 1 90 9 9 ILE C C 175.376 0.5 1 91 9 9 ILE CA C 59.116 0.5 1 92 9 9 ILE CB C 41.038 0.5 1 93 9 9 ILE CD1 C 15.216 0.5 1 94 9 9 ILE CG1 C 27.702 0.5 2 95 9 9 ILE CG2 C 18.558 0.5 1 96 9 9 ILE N N 123.018 0.5 1 97 10 10 TYR H H 8.039 0.05 1 98 10 10 TYR HA H 5.232 0.05 1 99 10 10 TYR HB2 H 2.291 0.05 2 100 10 10 TYR HB3 H 3.034 0.05 2 101 10 10 TYR HD1 H 6.579 0.05 3 102 10 10 TYR HD2 H 6.569 0.05 3 103 10 10 TYR HE1 H 6.753 0.05 3 104 10 10 TYR HE2 H 6.753 0.05 3 105 10 10 TYR C C 180.006 0.5 1 106 10 10 TYR CA C 55.914 0.5 1 107 10 10 TYR CB C 42.248 0.5 1 108 10 10 TYR CD1 C 131.195 0.5 3 109 10 10 TYR CD2 C 131.195 0.5 3 110 10 10 TYR CE1 C 117.914 0.5 3 111 10 10 TYR CE2 C 117.914 0.5 3 112 10 10 TYR N N 124.461 0.5 1 113 11 11 ARG H H 8.605 0.05 1 114 11 11 ARG HA H 5.535 0.05 1 115 11 11 ARG HB2 H 1.746 0.05 2 116 11 11 ARG HB3 H 2.083 0.05 2 117 11 11 ARG HD2 H 3.392 0.05 2 118 11 11 ARG HD3 H 3.392 0.05 2 119 11 11 ARG HE H 7.420 0.05 1 120 11 11 ARG HG2 H 1.988 0.05 2 121 11 11 ARG HG3 H 1.833 0.05 2 122 11 11 ARG C C 173.886 0.5 1 123 11 11 ARG CA C 53.262 0.5 1 124 11 11 ARG CB C 34.761 0.5 1 125 11 11 ARG CD C 44.236 0.5 1 126 11 11 ARG CG C 26.690 0.5 1 127 11 11 ARG N N 117.517 0.5 1 128 11 11 ARG NE N 84.781 0.5 1 129 12 12 SER H H 9.474 0.05 1 130 12 12 SER HA H 5.272 0.05 1 131 12 12 SER HB2 H 3.704 0.05 2 132 12 12 SER HB3 H 3.811 0.05 2 133 12 12 SER C C 174.699 0.5 1 134 12 12 SER CA C 57.739 0.5 1 135 12 12 SER CB C 66.664 0.5 1 136 12 12 SER N N 119.265 0.5 1 137 13 13 GLN H H 9.207 0.05 1 138 13 13 GLN HA H 5.626 0.05 1 139 13 13 GLN HB2 H 2.259 0.05 2 140 13 13 GLN HB3 H 2.078 0.05 2 141 13 13 GLN HE21 H 7.900 0.05 2 142 13 13 GLN HE22 H 6.964 0.05 2 143 13 13 GLN HG2 H 2.546 0.05 2 144 13 13 GLN HG3 H 2.546 0.05 2 145 13 13 GLN C C 175.591 0.5 1 146 13 13 GLN CA C 54.713 0.5 1 147 13 13 GLN CB C 33.284 0.5 1 148 13 13 GLN CD C 180.456 0.5 1 149 13 13 GLN CG C 34.486 0.5 1 150 13 13 GLN N N 116.670 0.5 1 151 13 13 GLN NE2 N 111.506 0.5 1 152 14 14 VAL H H 8.284 0.05 1 153 14 14 VAL HA H 4.608 0.05 1 154 14 14 VAL HB H 2.411 0.05 1 155 14 14 VAL HG1 H 1.110 0.05 2 156 14 14 VAL HG2 H 1.174 0.05 2 157 14 14 VAL C C 174.336 0.5 1 158 14 14 VAL CA C 61.824 0.5 1 159 14 14 VAL CB C 32.901 0.5 1 160 14 14 VAL CG1 C 19.965 0.5 1 161 14 14 VAL CG2 C 22.670 0.5 1 162 14 14 VAL N N 115.636 0.5 1 163 15 15 HIS H H 8.582 0.05 1 164 15 15 HIS HA H 4.628 0.05 1 165 15 15 HIS HB2 H 3.139 0.05 2 166 15 15 HIS HB3 H 2.919 0.05 2 167 15 15 HIS HD2 H 7.042 0.05 1 168 15 15 HIS HE2 H 8.248 0.05 1 169 15 15 HIS CA C 55.062 0.5 1 170 15 15 HIS CB C 31.696 0.5 1 171 15 15 HIS CD2 C 118.756 0.5 1 172 15 15 HIS N N 123.353 0.5 1 173 16 16 PRO HA H 4.490 0.05 1 174 16 16 PRO HB2 H 2.050 0.05 2 175 16 16 PRO HB3 H 2.322 0.05 2 176 16 16 PRO HD2 H 3.688 0.05 2 177 16 16 PRO HD3 H 3.980 0.05 2 178 16 16 PRO HG2 H 2.030 0.05 2 179 16 16 PRO HG3 H 2.030 0.05 2 180 16 16 PRO C C 176.709 0.5 1 181 16 16 PRO CA C 64.228 0.5 1 182 16 16 PRO CB C 32.268 0.5 1 183 16 16 PRO CD C 51.071 0.5 1 184 16 16 PRO CG C 27.356 0.5 1 185 17 17 ASP H H 9.179 0.05 1 186 17 17 ASP HA H 4.687 0.05 1 187 17 17 ASP HB2 H 2.760 0.05 2 188 17 17 ASP HB3 H 2.760 0.05 2 189 17 17 ASP C C 175.587 0.5 1 190 17 17 ASP CA C 53.969 0.5 1 191 17 17 ASP CB C 40.433 0.5 1 192 17 17 ASP N N 116.402 0.5 1 193 18 18 ARG H H 7.280 0.05 1 194 18 18 ARG HA H 4.748 0.05 1 195 18 18 ARG HB2 H 1.716 0.05 2 196 18 18 ARG HB3 H 1.995 0.05 2 197 18 18 ARG HD2 H 2.985 0.05 2 198 18 18 ARG HD3 H 3.139 0.05 2 199 18 18 ARG HG2 H 1.555 0.05 2 200 18 18 ARG HG3 H 1.621 0.05 2 201 18 18 ARG CA C 53.755 0.5 1 202 18 18 ARG CB C 30.672 0.5 1 203 18 18 ARG CD C 43.275 0.5 1 204 18 18 ARG CG C 27.571 0.5 1 205 18 18 ARG N N 118.899 0.5 1 206 19 19 PRO HA H 4.702 0.05 1 207 19 19 PRO HB2 H 1.832 0.05 2 208 19 19 PRO HB3 H 2.452 0.05 2 209 19 19 PRO HD2 H 3.804 0.05 2 210 19 19 PRO HD3 H 3.553 0.05 2 211 19 19 PRO HG2 H 2.050 0.05 2 212 19 19 PRO HG3 H 2.050 0.05 2 213 19 19 PRO CA C 61.746 0.5 1 214 19 19 PRO CB C 30.793 0.5 1 215 19 19 PRO CD C 50.558 0.5 1 216 19 19 PRO CG C 27.436 0.5 1 217 20 20 PRO HA H 4.566 0.05 1 218 20 20 PRO HB2 H 1.874 0.05 2 219 20 20 PRO HB3 H 2.378 0.05 2 220 20 20 PRO HD2 H 3.895 0.05 2 221 20 20 PRO HD3 H 3.641 0.05 2 222 20 20 PRO HG2 H 2.084 0.05 2 223 20 20 PRO HG3 H 2.115 0.05 2 224 20 20 PRO C C 177.076 0.5 1 225 20 20 PRO CA C 62.885 0.5 1 226 20 20 PRO CB C 31.980 0.5 1 227 20 20 PRO CD C 50.385 0.5 1 228 20 20 PRO CG C 27.732 0.5 1 229 21 21 VAL H H 8.561 0.05 1 230 21 21 VAL HA H 3.845 0.05 1 231 21 21 VAL HB H 1.920 0.05 1 232 21 21 VAL HG1 H 0.760 0.05 2 233 21 21 VAL HG2 H 1.083 0.05 2 234 21 21 VAL C C 175.525 0.5 1 235 21 21 VAL CA C 62.281 0.5 1 236 21 21 VAL CB C 32.877 0.5 1 237 21 21 VAL CG1 C 21.779 0.5 1 238 21 21 VAL CG2 C 21.979 0.5 1 239 21 21 VAL N N 123.376 0.5 1 240 22 22 ASP H H 8.401 0.05 1 241 22 22 ASP HA H 4.614 0.05 1 242 22 22 ASP HB2 H 2.575 0.05 2 243 22 22 ASP HB3 H 2.843 0.05 2 244 22 22 ASP C C 176.325 0.5 1 245 22 22 ASP CA C 52.803 0.5 1 246 22 22 ASP CB C 39.569 0.5 1 247 22 22 ASP N N 124.605 0.5 1 248 23 23 LEU H H 8.288 0.05 1 249 23 23 LEU HA H 3.661 0.05 1 250 23 23 LEU HB2 H 1.341 0.05 2 251 23 23 LEU HB3 H 1.694 0.05 2 252 23 23 LEU HD1 H 0.669 0.05 2 253 23 23 LEU HD2 H 0.430 0.05 2 254 23 23 LEU HG H 1.617 0.05 1 255 23 23 LEU C C 177.948 0.5 1 256 23 23 LEU CA C 57.211 0.5 1 257 23 23 LEU CB C 41.912 0.5 1 258 23 23 LEU CD1 C 24.976 0.5 1 259 23 23 LEU CD2 C 22.791 0.5 1 260 23 23 LEU CG C 26.605 0.5 1 261 23 23 LEU N N 128.342 0.5 1 262 24 24 ASP H H 7.975 0.05 1 263 24 24 ASP HA H 4.188 0.05 1 264 24 24 ASP HB2 H 2.546 0.05 2 265 24 24 ASP HB3 H 2.677 0.05 2 266 24 24 ASP C C 178.583 0.5 1 267 24 24 ASP CA C 57.376 0.5 1 268 24 24 ASP CB C 40.570 0.5 1 269 24 24 ASP N N 118.777 0.5 1 270 25 25 ALA H H 7.690 0.05 1 271 25 25 ALA HA H 4.020 0.05 1 272 25 25 ALA HB H 1.253 0.05 1 273 25 25 ALA C C 180.031 0.5 1 274 25 25 ALA CA C 54.585 0.5 1 275 25 25 ALA CB C 18.512 0.5 1 276 25 25 ALA N N 122.506 0.5 1 277 26 26 LEU H H 7.418 0.05 1 278 26 26 LEU HA H 3.600 0.05 1 279 26 26 LEU HB2 H 1.417 0.05 2 280 26 26 LEU HB3 H 1.369 0.05 2 281 26 26 LEU HD1 H -0.201 0.05 2 282 26 26 LEU HD2 H -0.593 0.05 2 283 26 26 LEU HG H 0.601 0.05 1 284 26 26 LEU C C 179.880 0.5 1 285 26 26 LEU CA C 58.814 0.5 1 286 26 26 LEU CB C 42.601 0.5 1 287 26 26 LEU CD1 C 24.554 0.5 1 288 26 26 LEU CD2 C 23.140 0.5 1 289 26 26 LEU CG C 26.755 0.5 1 290 26 26 LEU N N 119.102 0.5 1 291 27 27 VAL H H 8.232 0.05 1 292 27 27 VAL HA H 3.082 0.05 1 293 27 27 VAL HB H 1.964 0.05 1 294 27 27 VAL HG1 H 0.780 0.05 2 295 27 27 VAL HG2 H 0.756 0.05 2 296 27 27 VAL C C 174.884 0.5 1 297 27 27 VAL CA C 66.582 0.5 1 298 27 27 VAL CB C 31.065 0.5 1 299 27 27 VAL CG1 C 24.062 0.5 1 300 27 27 VAL CG2 C 21.471 0.5 1 301 27 27 VAL N N 119.133 0.5 1 302 28 28 HIS H H 8.226 0.05 1 303 28 28 HIS HA H 4.342 0.05 1 304 28 28 HIS HB2 H 3.213 0.05 2 305 28 28 HIS HB3 H 3.153 0.05 2 306 28 28 HIS HD2 H 7.132 0.05 1 307 28 28 HIS C C 178.422 0.5 1 308 28 28 HIS CA C 59.852 0.5 1 309 28 28 HIS CB C 29.585 0.5 1 310 28 28 HIS CD2 C 119.546 0.5 1 311 28 28 HIS N N 121.641 0.5 1 312 29 29 ARG H H 7.833 0.05 1 313 29 29 ARG HA H 3.908 0.05 1 314 29 29 ARG HB2 H 1.852 0.05 2 315 29 29 ARG HB3 H 1.685 0.05 2 316 29 29 ARG HD2 H 3.158 0.05 2 317 29 29 ARG HD3 H 3.200 0.05 2 318 29 29 ARG HG2 H 1.547 0.05 2 319 29 29 ARG HG3 H 1.547 0.05 2 320 29 29 ARG C C 178.006 0.5 1 321 29 29 ARG CA C 59.222 0.5 1 322 29 29 ARG CB C 29.659 0.5 1 323 29 29 ARG CG C 27.447 0.5 1 324 29 29 ARG N N 118.840 0.5 1 325 30 30 ALA H H 7.843 0.05 1 326 30 30 ALA HA H 3.661 0.05 1 327 30 30 ALA HB H 0.750 0.05 1 328 30 30 ALA C C 178.273 0.5 1 329 30 30 ALA CA C 54.398 0.5 1 330 30 30 ALA CB C 18.148 0.5 1 331 30 30 ALA N N 119.521 0.5 1 332 31 31 SER H H 8.642 0.05 1 333 31 31 SER HA H 3.675 0.05 1 334 31 31 SER HB2 H 4.049 0.05 2 335 31 31 SER HB3 H 4.049 0.05 2 336 31 31 SER C C 176.802 0.5 1 337 31 31 SER CA C 61.849 0.5 1 338 31 31 SER CB C 63.096 0.5 1 339 31 31 SER N N 111.108 0.5 1 340 32 32 SER H H 7.368 0.05 1 341 32 32 SER HA H 4.218 0.05 1 342 32 32 SER HB2 H 3.875 0.05 2 343 32 32 SER HB3 H 3.904 0.05 2 344 32 32 SER C C 172.885 0.5 1 345 32 32 SER CA C 61.174 0.5 1 346 32 32 SER CB C 63.113 0.5 1 347 32 32 SER N N 112.039 0.5 1 348 33 33 LYS H H 7.874 0.05 1 349 33 33 LYS HA H 4.125 0.05 1 350 33 33 LYS HB2 H 1.718 0.05 2 351 33 33 LYS HB3 H 2.033 0.05 2 352 33 33 LYS HD2 H 1.954 0.05 2 353 33 33 LYS HD3 H 1.744 0.05 2 354 33 33 LYS HE2 H 2.843 0.05 2 355 33 33 LYS HE3 H 2.937 0.05 2 356 33 33 LYS HG2 H 1.401 0.05 2 357 33 33 LYS HG3 H 1.475 0.05 2 358 33 33 LYS C C 178.537 0.5 1 359 33 33 LYS CA C 58.704 0.5 1 360 33 33 LYS CB C 32.840 0.5 1 361 33 33 LYS CD C 30.046 0.5 1 362 33 33 LYS CE C 42.262 0.5 1 363 33 33 LYS CG C 25.565 0.5 1 364 33 33 LYS N N 122.119 0.5 1 365 34 34 ASN H H 8.557 0.05 1 366 34 34 ASN HA H 4.279 0.05 1 367 34 34 ASN HB2 H 2.671 0.05 2 368 34 34 ASN HB3 H 3.400 0.05 2 369 34 34 ASN HD21 H 7.096 0.05 2 370 34 34 ASN HD22 H 6.960 0.05 2 371 34 34 ASN C C 178.591 0.5 1 372 34 34 ASN CA C 55.339 0.5 1 373 34 34 ASN CB C 37.226 0.5 1 374 34 34 ASN N N 116.821 0.5 1 375 34 34 ASN ND2 N 103.316 0.5 1 376 35 35 LEU H H 7.430 0.05 1 377 35 35 LEU HA H 4.484 0.05 1 378 35 35 LEU HB2 H 1.901 0.05 2 379 35 35 LEU HB3 H 1.702 0.05 2 380 35 35 LEU HD1 H 0.886 0.05 2 381 35 35 LEU HD2 H 0.912 0.05 2 382 35 35 LEU HG H 1.666 0.05 1 383 35 35 LEU CA C 60.256 0.5 1 384 35 35 LEU CB C 39.479 0.5 1 385 35 35 LEU CD1 C 24.582 0.5 1 386 35 35 LEU CD2 C 24.791 0.5 1 387 35 35 LEU CG C 27.792 0.5 1 388 35 35 LEU N N 118.714 0.5 1 389 36 36 PRO HA H 4.499 0.05 1 390 36 36 PRO HB2 H 1.947 0.05 2 391 36 36 PRO HB3 H 2.394 0.05 2 392 36 36 PRO HD2 H 3.927 0.05 2 393 36 36 PRO HD3 H 3.650 0.05 2 394 36 36 PRO HG2 H 2.029 0.05 2 395 36 36 PRO HG3 H 2.131 0.05 2 396 36 36 PRO C C 177.727 0.5 1 397 36 36 PRO CA C 65.378 0.5 1 398 36 36 PRO CB C 31.191 0.5 1 399 36 36 PRO CD C 50.900 0.5 1 400 36 36 PRO CG C 27.986 0.5 1 401 37 37 LEU H H 6.960 0.05 1 402 37 37 LEU HA H 4.454 0.05 1 403 37 37 LEU HB2 H 1.997 0.05 2 404 37 37 LEU HB3 H 1.656 0.05 2 405 37 37 LEU HD1 H 0.902 0.05 2 406 37 37 LEU HD2 H 0.981 0.05 2 407 37 37 LEU HG H 1.881 0.05 1 408 37 37 LEU C C 177.685 0.5 1 409 37 37 LEU CA C 54.465 0.5 1 410 37 37 LEU CB C 43.133 0.5 1 411 37 37 LEU CD1 C 22.180 0.5 1 412 37 37 LEU CD2 C 26.166 0.5 1 413 37 37 LEU CG C 26.783 0.5 1 414 37 37 LEU N N 115.619 0.5 1 415 38 38 GLY H H 8.301 0.05 1 416 38 38 GLY HA2 H 4.127 0.05 2 417 38 38 GLY HA3 H 3.877 0.05 2 418 38 38 GLY C C 174.672 0.5 1 419 38 38 GLY CA C 46.330 0.5 1 420 38 38 GLY N N 108.442 0.5 1 421 39 39 ILE H H 7.916 0.05 1 422 39 39 ILE HA H 5.466 0.05 1 423 39 39 ILE HB H 1.463 0.05 1 424 39 39 ILE HD1 H 0.809 0.05 1 425 39 39 ILE HG12 H 0.849 0.05 1 426 39 39 ILE HG13 H 1.564 0.05 1 427 39 39 ILE HG2 H 0.868 0.05 1 428 39 39 ILE C C 175.090 0.5 1 429 39 39 ILE CA C 59.825 0.5 1 430 39 39 ILE CB C 39.942 0.5 1 431 39 39 ILE CD1 C 14.613 0.5 1 432 39 39 ILE CG1 C 27.792 0.5 2 433 39 39 ILE CG2 C 17.624 0.5 1 434 39 39 ILE N N 124.471 0.5 1 435 40 40 THR H H 8.742 0.05 1 436 40 40 THR HA H 5.331 0.05 1 437 40 40 THR HB H 4.749 0.05 1 438 40 40 THR HG2 H 1.067 0.05 1 439 40 40 THR C C 174.083 0.5 1 440 40 40 THR CA C 59.957 0.5 1 441 40 40 THR CB C 73.324 0.5 1 442 40 40 THR CG2 C 23.208 0.5 1 443 40 40 THR N N 116.648 0.5 1 444 41 41 GLY H H 7.556 0.05 1 445 41 41 GLY HA2 H 5.428 0.05 2 446 41 41 GLY HA3 H 3.353 0.05 2 447 41 41 GLY C C 181.010 0.5 1 448 41 41 GLY CA C 45.537 0.5 1 449 41 41 GLY N N 101.519 0.5 1 450 42 42 ILE H H 7.923 0.05 1 451 42 42 ILE HA H 4.692 0.05 1 452 42 42 ILE HB H 0.916 0.05 1 453 42 42 ILE HD1 H 0.721 0.05 1 454 42 42 ILE HG12 H 1.192 0.05 1 455 42 42 ILE HG13 H 0.710 0.05 1 456 42 42 ILE HG2 H 0.250 0.05 1 457 42 42 ILE C C 180.839 0.5 1 458 42 42 ILE CA C 60.230 0.5 1 459 42 42 ILE CB C 41.950 0.5 1 460 42 42 ILE CD1 C 15.350 0.5 1 461 42 42 ILE CG1 C 27.840 0.5 2 462 42 42 ILE CG2 C 16.462 0.5 1 463 42 42 ILE N N 112.706 0.5 1 464 43 43 LEU H H 8.552 0.05 1 465 43 43 LEU HA H 5.215 0.05 1 466 43 43 LEU HB2 H 1.464 0.05 2 467 43 43 LEU HB3 H 1.870 0.05 2 468 43 43 LEU HD1 H 0.509 0.05 2 469 43 43 LEU HD2 H 1.102 0.05 2 470 43 43 LEU HG H 1.488 0.05 1 471 43 43 LEU C C 173.206 0.5 1 472 43 43 LEU CA C 53.202 0.5 1 473 43 43 LEU CB C 45.508 0.5 1 474 43 43 LEU CD1 C 25.918 0.5 1 475 43 43 LEU CD2 C 24.830 0.5 1 476 43 43 LEU CG C 27.784 0.5 1 477 43 43 LEU N N 125.884 0.5 1 478 44 44 LEU H H 9.959 0.05 1 479 44 44 LEU HA H 5.662 0.05 1 480 44 44 LEU HB2 H 2.064 0.05 2 481 44 44 LEU HB3 H 1.725 0.05 2 482 44 44 LEU HD1 H 0.855 0.05 2 483 44 44 LEU HD2 H 0.953 0.05 2 484 44 44 LEU HG H 1.914 0.05 1 485 44 44 LEU C C 176.367 0.5 1 486 44 44 LEU CA C 53.687 0.5 1 487 44 44 LEU CB C 44.847 0.5 1 488 44 44 LEU CD1 C 25.918 0.5 1 489 44 44 LEU CD2 C 26.855 0.5 1 490 44 44 LEU CG C 28.969 0.5 1 491 44 44 LEU N N 125.506 0.5 1 492 45 45 PHE H H 8.291 0.05 1 493 45 45 PHE HA H 6.044 0.05 1 494 45 45 PHE HB2 H 2.739 0.05 2 495 45 45 PHE HB3 H 3.155 0.05 2 496 45 45 PHE HD1 H 6.831 0.05 3 497 45 45 PHE HD2 H 6.831 0.05 3 498 45 45 PHE HE1 H 6.764 0.05 3 499 45 45 PHE HE2 H 6.764 0.05 3 500 45 45 PHE HZ H 7.132 0.05 1 501 45 45 PHE C C 175.030 0.5 1 502 45 45 PHE CA C 55.197 0.5 1 503 45 45 PHE CB C 44.854 0.5 1 504 45 45 PHE CD1 C 131.854 0.5 3 505 45 45 PHE CD2 C 131.854 0.5 3 506 45 45 PHE CE1 C 130.000 0.5 3 507 45 45 PHE CE2 C 130.000 0.5 3 508 45 45 PHE CZ C 130.000 0.5 1 509 45 45 PHE N N 118.247 0.5 1 510 46 46 ASN H H 7.847 0.05 1 511 46 46 ASN HA H 4.834 0.05 1 512 46 46 ASN HB2 H 3.515 0.05 2 513 46 46 ASN HB3 H 2.458 0.05 2 514 46 46 ASN HD21 H 7.998 0.05 2 515 46 46 ASN HD22 H 7.485 0.05 2 516 46 46 ASN C C 177.453 0.5 1 517 46 46 ASN CA C 50.917 0.5 1 518 46 46 ASN CB C 39.709 0.5 1 519 46 46 ASN CG C 175.563 0.5 1 520 46 46 ASN N N 121.701 0.5 1 521 46 46 ASN ND2 N 113.885 0.5 1 522 47 47 GLY HA2 H 4.506 0.05 2 523 47 47 GLY HA3 H 2.741 0.05 2 524 47 47 GLY C C 171.982 0.5 1 525 47 47 GLY CA C 46.246 0.5 1 526 48 48 LEU H H 7.524 0.05 1 527 48 48 LEU HA H 4.604 0.05 1 528 48 48 LEU HB2 H 1.300 0.05 2 529 48 48 LEU HB3 H 1.483 0.05 2 530 48 48 LEU HD1 H 0.803 0.05 2 531 48 48 LEU HD2 H 0.744 0.05 2 532 48 48 LEU HG H 1.409 0.05 1 533 48 48 LEU C C 175.281 0.5 1 534 48 48 LEU CA C 55.807 0.5 1 535 48 48 LEU CB C 46.052 0.5 1 536 48 48 LEU CD1 C 24.350 0.5 1 537 48 48 LEU CD2 C 24.350 0.5 1 538 48 48 LEU CG C 27.580 0.5 1 539 48 48 LEU N N 119.739 0.5 1 540 49 49 GLN H H 8.802 0.05 1 541 49 49 GLN HA H 5.475 0.05 1 542 49 49 GLN HB2 H 2.477 0.05 2 543 49 49 GLN HB3 H 2.351 0.05 2 544 49 49 GLN HE21 H 7.687 0.05 2 545 49 49 GLN HE22 H 6.874 0.05 2 546 49 49 GLN HG2 H 2.627 0.05 2 547 49 49 GLN HG3 H 2.280 0.05 2 548 49 49 GLN C C 175.153 0.5 1 549 49 49 GLN CA C 54.728 0.5 1 550 49 49 GLN CB C 32.789 0.5 1 551 49 49 GLN CD C 179.829 0.5 1 552 49 49 GLN CG C 34.752 0.5 1 553 49 49 GLN N N 117.347 0.5 1 554 49 49 GLN NE2 N 110.993 0.5 1 555 50 50 PHE H H 8.657 0.05 1 556 50 50 PHE HA H 5.747 0.05 1 557 50 50 PHE HB2 H 2.844 0.05 2 558 50 50 PHE HB3 H 3.769 0.05 2 559 50 50 PHE HD1 H 7.453 0.05 3 560 50 50 PHE HD2 H 7.433 0.05 3 561 50 50 PHE HE1 H 6.765 0.05 3 562 50 50 PHE HE2 H 6.765 0.05 3 563 50 50 PHE HZ H 6.514 0.05 1 564 50 50 PHE C C 174.950 0.5 1 565 50 50 PHE CA C 56.829 0.5 1 566 50 50 PHE CB C 41.400 0.5 1 567 50 50 PHE CD1 C 132.089 0.5 3 568 50 50 PHE CD2 C 132.089 0.5 3 569 50 50 PHE CE1 C 130.251 0.5 3 570 50 50 PHE CE2 C 133.017 0.5 3 571 50 50 PHE CZ C 127.379 0.5 1 572 50 50 PHE N N 118.761 0.5 1 573 51 51 PHE H H 8.446 0.05 1 574 51 51 PHE HA H 4.755 0.05 1 575 51 51 PHE HB2 H 1.083 0.05 2 576 51 51 PHE HB3 H 2.105 0.05 2 577 51 51 PHE HD1 H 6.520 0.05 3 578 51 51 PHE HD2 H 6.520 0.05 3 579 51 51 PHE HE1 H 6.861 0.05 3 580 51 51 PHE HE2 H 6.811 0.05 3 581 51 51 PHE HZ H 6.766 0.05 1 582 51 51 PHE C C 173.744 0.5 1 583 51 51 PHE CA C 56.356 0.5 1 584 51 51 PHE CB C 41.309 0.5 1 585 51 51 PHE CD1 C 130.769 0.5 3 586 51 51 PHE CD2 C 130.769 0.5 3 587 51 51 PHE CE1 C 130.013 0.5 3 588 51 51 PHE CE2 C 130.013 0.5 3 589 51 51 PHE CZ C 127.677 0.5 1 590 51 51 PHE N N 121.221 0.5 1 591 52 52 GLN H H 8.196 0.05 1 592 52 52 GLN HA H 5.357 0.05 1 593 52 52 GLN HB2 H 1.812 0.05 2 594 52 52 GLN HB3 H 1.264 0.05 2 595 52 52 GLN HE21 H 8.631 0.05 2 596 52 52 GLN HE22 H 7.155 0.05 2 597 52 52 GLN HG2 H 2.114 0.05 2 598 52 52 GLN HG3 H 2.538 0.05 2 599 52 52 GLN C C 172.177 0.5 1 600 52 52 GLN CA C 53.628 0.5 1 601 52 52 GLN CB C 32.447 0.5 1 602 52 52 GLN CG C 35.511 0.5 1 603 52 52 GLN N N 129.479 0.5 1 604 52 52 GLN NE2 N 111.483 0.5 1 605 53 53 VAL H H 8.436 0.05 1 606 53 53 VAL HA H 4.492 0.05 1 607 53 53 VAL HB H 1.870 0.05 1 608 53 53 VAL HG1 H 1.013 0.05 2 609 53 53 VAL HG2 H 0.944 0.05 2 610 53 53 VAL C C 174.498 0.5 1 611 53 53 VAL CA C 60.582 0.5 1 612 53 53 VAL CB C 33.915 0.5 1 613 53 53 VAL CG1 C 21.596 0.5 1 614 53 53 VAL CG2 C 20.710 0.5 1 615 53 53 VAL N N 123.365 0.5 1 616 54 54 LEU H H 9.179 0.05 1 617 54 54 LEU HA H 5.140 0.05 1 618 54 54 LEU HB2 H 1.726 0.05 2 619 54 54 LEU HB3 H 1.227 0.05 2 620 54 54 LEU HD1 H 0.822 0.05 2 621 54 54 LEU HD2 H 0.716 0.05 2 622 54 54 LEU HG H 1.442 0.05 1 623 54 54 LEU C C 174.834 0.5 1 624 54 54 LEU CA C 53.176 0.5 1 625 54 54 LEU CB C 47.270 0.5 1 626 54 54 LEU CD1 C 24.256 0.5 1 627 54 54 LEU CD2 C 25.573 0.5 1 628 54 54 LEU CG C 27.702 0.5 1 629 54 54 LEU N N 125.832 0.5 1 630 55 55 GLU H H 9.142 0.05 1 631 55 55 GLU HA H 5.725 0.05 1 632 55 55 GLU HB2 H 1.846 0.05 2 633 55 55 GLU HB3 H 2.338 0.05 2 634 55 55 GLU HG2 H 2.116 0.05 2 635 55 55 GLU HG3 H 2.264 0.05 2 636 55 55 GLU C C 176.077 0.5 1 637 55 55 GLU CA C 53.744 0.5 1 638 55 55 GLU CB C 32.816 0.5 1 639 55 55 GLU CG C 37.424 0.5 1 640 55 55 GLU N N 118.805 0.5 1 641 56 56 GLY H H 8.829 0.05 1 642 56 56 GLY HA2 H 4.163 0.05 2 643 56 56 GLY HA3 H 4.233 0.05 2 644 56 56 GLY C C 172.150 0.5 1 645 56 56 GLY CA C 45.836 0.5 1 646 56 56 GLY N N 107.838 0.5 1 647 57 57 THR H H 8.867 0.05 1 648 57 57 THR HA H 4.601 0.05 1 649 57 57 THR HB H 4.666 0.05 1 650 57 57 THR HG2 H 1.452 0.05 1 651 57 57 THR C C 175.587 0.5 1 652 57 57 THR CA C 62.373 0.5 1 653 57 57 THR CB C 70.048 0.5 1 654 57 57 THR CG2 C 22.546 0.5 1 655 57 57 THR N N 113.188 0.5 1 656 58 58 GLU H H 8.622 0.05 1 657 58 58 GLU HA H 3.763 0.05 1 658 58 58 GLU HB2 H 2.067 0.05 2 659 58 58 GLU HB3 H 2.354 0.05 2 660 58 58 GLU HG2 H 2.335 0.05 2 661 58 58 GLU HG3 H 2.251 0.05 2 662 58 58 GLU C C 178.126 0.5 1 663 58 58 GLU CA C 61.027 0.5 1 664 58 58 GLU CB C 29.811 0.5 1 665 58 58 GLU CG C 35.961 0.5 1 666 58 58 GLU N N 123.240 0.5 1 667 59 59 GLU H H 9.000 0.05 1 668 59 59 GLU HA H 4.082 0.05 1 669 59 59 GLU HB2 H 1.966 0.05 2 670 59 59 GLU HB3 H 2.068 0.05 2 671 59 59 GLU HG2 H 2.343 0.05 2 672 59 59 GLU HG3 H 2.343 0.05 2 673 59 59 GLU C C 179.107 0.5 1 674 59 59 GLU CA C 59.805 0.5 1 675 59 59 GLU CB C 29.400 0.5 1 676 59 59 GLU CG C 36.472 0.5 1 677 59 59 GLU N N 116.776 0.5 1 678 60 60 ALA H H 7.614 0.05 1 679 60 60 ALA HA H 4.191 0.05 1 680 60 60 ALA HB H 1.503 0.05 1 681 60 60 ALA C C 180.932 0.5 1 682 60 60 ALA CA C 54.679 0.5 1 683 60 60 ALA CB C 18.280 0.5 1 684 60 60 ALA N N 122.965 0.5 1 685 61 61 LEU H H 8.444 0.05 1 686 61 61 LEU HA H 3.892 0.05 1 687 61 61 LEU HB2 H 1.743 0.05 2 688 61 61 LEU HB3 H 1.174 0.05 2 689 61 61 LEU HD1 H 0.620 0.05 2 690 61 61 LEU HD2 H 0.617 0.05 2 691 61 61 LEU HG H 1.562 0.05 1 692 61 61 LEU C C 176.028 0.5 1 693 61 61 LEU CA C 57.936 0.5 1 694 61 61 LEU CB C 41.355 0.5 1 695 61 61 LEU CD1 C 26.270 0.5 1 696 61 61 LEU CD2 C 24.531 0.5 1 697 61 61 LEU CG C 27.233 0.5 1 698 61 61 LEU N N 117.846 0.5 1 699 62 62 GLU H H 8.624 0.05 1 700 62 62 GLU HA H 4.003 0.05 1 701 62 62 GLU HB2 H 2.055 0.05 2 702 62 62 GLU HB3 H 2.153 0.05 2 703 62 62 GLU HG2 H 2.253 0.05 2 704 62 62 GLU HG3 H 2.369 0.05 2 705 62 62 GLU C C 179.690 0.5 1 706 62 62 GLU CA C 59.805 0.5 1 707 62 62 GLU CB C 29.238 0.5 1 708 62 62 GLU CG C 35.912 0.5 1 709 62 62 GLU N N 119.793 0.5 1 710 63 63 SER H H 7.460 0.05 1 711 63 63 SER HA H 4.229 0.05 1 712 63 63 SER HB2 H 3.972 0.05 2 713 63 63 SER HB3 H 3.972 0.05 2 714 63 63 SER C C 177.246 0.5 1 715 63 63 SER CA C 61.277 0.5 1 716 63 63 SER CB C 62.938 0.5 1 717 63 63 SER N N 113.341 0.5 1 718 64 64 LEU H H 7.857 0.05 1 719 64 64 LEU HA H 4.309 0.05 1 720 64 64 LEU HB2 H 1.695 0.05 2 721 64 64 LEU HB3 H 1.527 0.05 2 722 64 64 LEU HD1 H 0.726 0.05 2 723 64 64 LEU HD2 H 0.924 0.05 2 724 64 64 LEU HG H 1.269 0.05 1 725 64 64 LEU C C 178.777 0.5 1 726 64 64 LEU CA C 57.559 0.5 1 727 64 64 LEU CB C 41.302 0.5 1 728 64 64 LEU CD1 C 21.770 0.5 1 729 64 64 LEU CD2 C 27.866 0.5 1 730 64 64 LEU CG C 27.439 0.5 1 731 64 64 LEU N N 121.837 0.5 1 732 65 65 PHE H H 9.470 0.05 1 733 65 65 PHE HA H 4.063 0.05 1 734 65 65 PHE HB2 H 2.906 0.05 2 735 65 65 PHE HB3 H 2.906 0.05 2 736 65 65 PHE HD1 H 6.733 0.05 3 737 65 65 PHE HD2 H 6.733 0.05 3 738 65 65 PHE HE1 H 6.588 0.05 3 739 65 65 PHE HE2 H 6.588 0.05 3 740 65 65 PHE HZ H 6.597 0.05 1 741 65 65 PHE C C 177.277 0.5 1 742 65 65 PHE CA C 59.651 0.5 1 743 65 65 PHE CB C 38.317 0.5 1 744 65 65 PHE CD1 C 130.578 0.5 3 745 65 65 PHE CD2 C 130.578 0.5 3 746 65 65 PHE CE1 C 131.000 0.5 3 747 65 65 PHE CE2 C 131.000 0.5 3 748 65 65 PHE CZ C 127.997 0.5 1 749 65 65 PHE N N 119.705 0.5 1 750 66 66 SER H H 7.660 0.05 1 751 66 66 SER HA H 3.994 0.05 1 752 66 66 SER HB2 H 3.939 0.05 2 753 66 66 SER HB3 H 3.939 0.05 2 754 66 66 SER C C 176.836 0.5 1 755 66 66 SER CA C 61.997 0.5 1 756 66 66 SER CB C 62.614 0.5 1 757 66 66 SER N N 113.327 0.5 1 758 67 67 GLU H H 7.137 0.05 1 759 67 67 GLU HA H 4.001 0.05 1 760 67 67 GLU HB2 H 2.246 0.05 2 761 67 67 GLU HB3 H 1.981 0.05 2 762 67 67 GLU HG2 H 2.412 0.05 2 763 67 67 GLU HG3 H 2.101 0.05 2 764 67 67 GLU C C 179.380 0.5 1 765 67 67 GLU CA C 59.538 0.5 1 766 67 67 GLU CB C 29.638 0.5 1 767 67 67 GLU CG C 36.641 0.5 1 768 67 67 GLU N N 121.080 0.5 1 769 68 68 ILE H H 8.276 0.05 1 770 68 68 ILE HA H 3.667 0.05 1 771 68 68 ILE HB H 1.311 0.05 1 772 68 68 ILE HD1 H 0.114 0.05 1 773 68 68 ILE HG12 H 1.170 0.05 1 774 68 68 ILE HG2 H 0.025 0.05 1 775 68 68 ILE C C 180.804 0.5 1 776 68 68 ILE CA C 64.394 0.5 1 777 68 68 ILE CB C 38.185 0.5 1 778 68 68 ILE CD1 C 14.017 0.5 1 779 68 68 ILE CG1 C 28.486 0.5 2 780 68 68 ILE CG2 C 17.069 0.5 1 781 68 68 ILE N N 121.779 0.5 1 782 69 69 GLN H H 8.391 0.05 1 783 69 69 GLN HA H 3.351 0.05 1 784 69 69 GLN HB2 H 1.606 0.05 2 785 69 69 GLN HB3 H 1.606 0.05 2 786 69 69 GLN HE21 H 6.616 0.05 2 787 69 69 GLN HE22 H 5.888 0.05 2 788 69 69 GLN HG2 H 1.349 0.05 2 789 69 69 GLN HG3 H 1.349 0.05 2 790 69 69 GLN C C 176.533 0.5 1 791 69 69 GLN CA C 59.993 0.5 1 792 69 69 GLN CB C 29.303 0.5 1 793 69 69 GLN CD C 179.217 0.5 1 794 69 69 GLN CG C 34.910 0.5 1 795 69 69 GLN N N 119.710 0.5 1 796 69 69 GLN NE2 N 111.557 0.5 1 797 70 70 SER H H 7.027 0.05 1 798 70 70 SER HA H 4.498 0.05 1 799 70 70 SER HB2 H 3.922 0.05 2 800 70 70 SER HB3 H 3.922 0.05 2 801 70 70 SER C C 173.236 0.5 1 802 70 70 SER CA C 58.070 0.5 1 803 70 70 SER CB C 64.148 0.5 1 804 70 70 SER N N 112.216 0.5 1 805 71 71 ASP H H 7.416 0.05 1 806 71 71 ASP HA H 4.761 0.05 1 807 71 71 ASP HB2 H 2.644 0.05 2 808 71 71 ASP HB3 H 2.901 0.05 2 809 71 71 ASP CA C 52.339 0.5 1 810 71 71 ASP CB C 42.988 0.5 1 811 71 71 ASP N N 127.161 0.5 1 812 72 72 PRO HA H 4.840 0.05 1 813 72 72 PRO HB2 H 2.369 0.05 2 814 72 72 PRO HB3 H 2.041 0.05 2 815 72 72 PRO HD2 H 3.947 0.05 2 816 72 72 PRO HD3 H 3.799 0.05 2 817 72 72 PRO HG2 H 2.061 0.05 2 818 72 72 PRO HG3 H 2.061 0.05 2 819 72 72 PRO C C 177.937 0.5 1 820 72 72 PRO CA C 63.729 0.5 1 821 72 72 PRO CB C 32.334 0.5 1 822 72 72 PRO CD C 50.603 0.5 1 823 72 72 PRO CG C 27.182 0.5 1 824 73 73 ARG H H 9.142 0.05 1 825 73 73 ARG HA H 4.246 0.05 1 826 73 73 ARG HB2 H 1.919 0.05 2 827 73 73 ARG HB3 H 1.663 0.05 2 828 73 73 ARG HD2 H 2.766 0.05 2 829 73 73 ARG HD3 H 3.336 0.05 2 830 73 73 ARG HE H 8.763 0.05 1 831 73 73 ARG HG2 H 1.061 0.05 2 832 73 73 ARG HG3 H 1.061 0.05 2 833 73 73 ARG C C 175.313 0.5 1 834 73 73 ARG CA C 57.973 0.5 1 835 73 73 ARG CB C 30.781 0.5 1 836 73 73 ARG CD C 43.845 0.5 1 837 73 73 ARG N N 118.437 0.5 1 838 73 73 ARG NE N 82.856 0.5 1 839 74 74 HIS H H 8.239 0.05 1 840 74 74 HIS HA H 5.330 0.05 1 841 74 74 HIS HB2 H 3.271 0.05 2 842 74 74 HIS HB3 H 3.446 0.05 2 843 74 74 HIS HD2 H 7.515 0.05 1 844 74 74 HIS HE1 H 7.018 0.05 1 845 74 74 HIS HE2 H 11.060 0.05 1 846 74 74 HIS C C 172.043 0.5 1 847 74 74 HIS CA C 53.421 0.5 1 848 74 74 HIS CB C 34.446 0.5 1 849 74 74 HIS CD2 C 115.591 0.5 1 850 74 74 HIS CE1 C 136.911 0.5 1 851 74 74 HIS N N 114.290 0.5 1 852 74 74 HIS NE2 N 164.263 0.5 1 853 75 75 ARG H H 9.362 0.05 1 854 75 75 ARG HA H 4.833 0.05 1 855 75 75 ARG HB2 H 1.826 0.05 2 856 75 75 ARG HB3 H 1.663 0.05 2 857 75 75 ARG HD2 H 2.902 0.05 2 858 75 75 ARG HD3 H 2.902 0.05 2 859 75 75 ARG HE H 7.070 0.05 1 860 75 75 ARG HG2 H 1.080 0.05 2 861 75 75 ARG HG3 H 1.134 0.05 2 862 75 75 ARG C C 173.453 0.5 1 863 75 75 ARG CA C 53.713 0.5 1 864 75 75 ARG CB C 33.231 0.5 1 865 75 75 ARG CD C 43.686 0.5 1 866 75 75 ARG CG C 25.247 0.5 1 867 75 75 ARG N N 114.629 0.5 1 868 75 75 ARG NE N 84.918 0.5 1 869 76 76 ASP H H 8.702 0.05 1 870 76 76 ASP HA H 4.113 0.05 1 871 76 76 ASP HB2 H 2.577 0.05 2 872 76 76 ASP HB3 H 2.858 0.05 2 873 76 76 ASP C C 174.039 0.5 1 874 76 76 ASP CA C 55.057 0.5 1 875 76 76 ASP CB C 39.759 0.5 1 876 76 76 ASP N N 118.050 0.5 1 877 77 77 VAL H H 7.913 0.05 1 878 77 77 VAL HA H 3.947 0.05 1 879 77 77 VAL HB H 1.763 0.05 1 880 77 77 VAL HG1 H 0.077 0.05 2 881 77 77 VAL HG2 H 0.381 0.05 2 882 77 77 VAL C C 177.236 0.5 1 883 77 77 VAL CA C 63.198 0.5 1 884 77 77 VAL CB C 30.644 0.5 1 885 77 77 VAL CG1 C 20.376 0.5 1 886 77 77 VAL CG2 C 21.624 0.5 1 887 77 77 VAL N N 118.073 0.5 1 888 78 78 VAL H H 9.511 0.05 1 889 78 78 VAL HA H 4.343 0.05 1 890 78 78 VAL HB H 1.969 0.05 1 891 78 78 VAL HG1 H 0.889 0.05 2 892 78 78 VAL HG2 H 0.889 0.05 2 893 78 78 VAL CA C 61.470 0.5 1 894 78 78 VAL CB C 35.139 0.5 1 895 78 78 VAL CG1 C 20.905 0.5 1 896 78 78 VAL CG2 C 20.905 0.5 1 897 78 78 VAL N N 131.425 0.5 1 898 79 79 GLU H H 8.884 0.05 1 899 79 79 GLU HA H 4.190 0.05 1 900 79 79 GLU HB2 H 1.948 0.05 2 901 79 79 GLU HB3 H 2.030 0.05 2 902 79 79 GLU HG2 H 2.001 0.05 2 903 79 79 GLU HG3 H 1.828 0.05 2 904 79 79 GLU C C 175.945 0.5 1 905 79 79 GLU CA C 57.469 0.5 1 906 79 79 GLU CB C 30.626 0.5 1 907 79 79 GLU CG C 36.686 0.5 1 908 79 79 GLU N N 128.013 0.5 1 909 80 80 LEU H H 9.311 0.05 1 910 80 80 LEU HA H 4.517 0.05 1 911 80 80 LEU HB2 H 1.414 0.05 2 912 80 80 LEU HB3 H 1.228 0.05 2 913 80 80 LEU HD1 H 0.849 0.05 2 914 80 80 LEU HD2 H 0.841 0.05 2 915 80 80 LEU HG H 1.755 0.05 1 916 80 80 LEU C C 176.824 0.5 1 917 80 80 LEU CA C 54.962 0.5 1 918 80 80 LEU CB C 44.564 0.5 1 919 80 80 LEU CD1 C 22.950 0.5 1 920 80 80 LEU CD2 C 26.803 0.5 1 921 80 80 LEU CG C 26.739 0.5 1 922 80 80 LEU N N 127.019 0.5 1 923 81 81 MET H H 7.580 0.05 1 924 81 81 MET HA H 4.395 0.05 1 925 81 81 MET HB2 H 1.937 0.05 2 926 81 81 MET HB3 H 1.661 0.05 2 927 81 81 MET HE H 1.957 0.05 1 928 81 81 MET HG2 H 2.435 0.05 2 929 81 81 MET HG3 H 2.106 0.05 2 930 81 81 MET C C 172.699 0.5 1 931 81 81 MET CA C 56.277 0.5 1 932 81 81 MET CB C 36.399 0.5 1 933 81 81 MET CE C 18.522 0.5 1 934 81 81 MET CG C 32.554 0.5 1 935 81 81 MET N N 116.762 0.5 1 936 82 82 ARG H H 8.181 0.05 1 937 82 82 ARG HA H 5.197 0.05 1 938 82 82 ARG HB2 H 1.858 0.05 2 939 82 82 ARG HB3 H 1.579 0.05 2 940 82 82 ARG HD2 H 3.156 0.05 2 941 82 82 ARG HD3 H 2.964 0.05 2 942 82 82 ARG HE H 7.739 0.05 1 943 82 82 ARG HG2 H 1.210 0.05 2 944 82 82 ARG HG3 H 1.272 0.05 2 945 82 82 ARG C C 174.211 0.5 1 946 82 82 ARG CA C 55.846 0.5 1 947 82 82 ARG CB C 32.468 0.5 1 948 82 82 ARG CD C 43.781 0.5 1 949 82 82 ARG CG C 27.586 0.5 1 950 82 82 ARG N N 124.954 0.5 1 951 82 82 ARG NE N 84.396 0.5 1 952 83 83 ASP H H 8.615 0.05 1 953 83 83 ASP HA H 4.811 0.05 1 954 83 83 ASP HB2 H 2.555 0.05 2 955 83 83 ASP HB3 H 2.412 0.05 2 956 83 83 ASP C C 174.185 0.5 1 957 83 83 ASP CA C 52.392 0.5 1 958 83 83 ASP CB C 45.138 0.5 1 959 83 83 ASP N N 124.864 0.5 1 960 84 84 TYR H H 8.556 0.05 1 961 84 84 TYR HA H 5.348 0.05 1 962 84 84 TYR HB2 H 2.696 0.05 2 963 84 84 TYR HB3 H 3.074 0.05 2 964 84 84 TYR HD1 H 7.141 0.05 3 965 84 84 TYR HD2 H 7.141 0.05 3 966 84 84 TYR HE1 H 6.806 0.05 3 967 84 84 TYR HE2 H 6.806 0.05 3 968 84 84 TYR C C 175.935 0.5 1 969 84 84 TYR CA C 57.496 0.5 1 970 84 84 TYR CB C 40.013 0.5 1 971 84 84 TYR CD1 C 133.011 0.5 3 972 84 84 TYR CD2 C 133.011 0.5 3 973 84 84 TYR CE1 C 118.291 0.5 3 974 84 84 TYR CE2 C 118.291 0.5 3 975 84 84 TYR N N 119.705 0.5 1 976 85 85 SER H H 8.684 0.05 1 977 85 85 SER HA H 4.624 0.05 1 978 85 85 SER HB2 H 3.516 0.05 2 979 85 85 SER HB3 H 3.649 0.05 2 980 85 85 SER C C 173.141 0.5 1 981 85 85 SER CA C 56.590 0.5 1 982 85 85 SER CB C 65.148 0.5 1 983 85 85 SER N N 116.700 0.5 1 984 86 86 ALA H H 8.723 0.05 1 985 86 86 ALA HA H 4.430 0.05 1 986 86 86 ALA HB H 1.294 0.05 1 987 86 86 ALA C C 176.805 0.5 1 988 86 86 ALA CA C 52.785 0.5 1 989 86 86 ALA CB C 19.751 0.5 1 990 86 86 ALA N N 125.820 0.5 1 991 87 87 TYR H H 7.586 0.05 1 992 87 87 TYR HA H 4.646 0.05 1 993 87 87 TYR HB2 H 2.702 0.05 2 994 87 87 TYR HB3 H 3.009 0.05 2 995 87 87 TYR HD1 H 6.912 0.05 3 996 87 87 TYR HD2 H 6.912 0.05 3 997 87 87 TYR HE1 H 6.749 0.05 3 998 87 87 TYR HE2 H 6.749 0.05 3 999 87 87 TYR C C 173.549 0.5 1 1000 87 87 TYR CA C 56.031 0.5 1 1001 87 87 TYR CB C 40.189 0.5 1 1002 87 87 TYR CD1 C 133.581 0.5 3 1003 87 87 TYR CD2 C 133.781 0.5 3 1004 87 87 TYR CE1 C 117.910 0.5 3 1005 87 87 TYR CE2 C 117.910 0.5 3 1006 87 87 TYR N N 114.195 0.5 1 1007 88 88 ARG H H 8.520 0.05 1 1008 88 88 ARG HA H 4.096 0.05 1 1009 88 88 ARG HB2 H 1.538 0.05 2 1010 88 88 ARG HB3 H 1.657 0.05 2 1011 88 88 ARG HD2 H 2.917 0.05 2 1012 88 88 ARG HD3 H 3.403 0.05 2 1013 88 88 ARG HE H 6.690 0.05 1 1014 88 88 ARG HG2 H 1.226 0.05 2 1015 88 88 ARG HG3 H 1.382 0.05 2 1016 88 88 ARG C C 176.201 0.5 1 1017 88 88 ARG CA C 55.828 0.5 1 1018 88 88 ARG CB C 31.416 0.5 1 1019 88 88 ARG CD C 43.871 0.5 1 1020 88 88 ARG CG C 28.929 0.5 1 1021 88 88 ARG N N 122.154 0.5 1 1022 89 89 ARG H H 11.667 0.05 1 1023 89 89 ARG HA H 4.146 0.05 1 1024 89 89 ARG HB2 H 0.802 0.05 2 1025 89 89 ARG HB3 H 1.177 0.05 2 1026 89 89 ARG HD2 H 2.621 0.05 2 1027 89 89 ARG HD3 H 2.741 0.05 2 1028 89 89 ARG HE H 7.508 0.05 1 1029 89 89 ARG HG2 H 1.361 0.05 2 1030 89 89 ARG HG3 H 1.361 0.05 2 1031 89 89 ARG C C 176.860 0.5 1 1032 89 89 ARG CA C 57.241 0.5 1 1033 89 89 ARG CB C 30.678 0.5 1 1034 89 89 ARG CD C 43.673 0.5 1 1035 89 89 ARG CG C 28.929 0.5 1 1036 89 89 ARG N N 129.281 0.5 1 1037 89 89 ARG NE N 85.729 0.5 1 1038 90 90 PHE H H 9.437 0.05 1 1039 90 90 PHE HA H 4.872 0.05 1 1040 90 90 PHE HB2 H 3.264 0.05 2 1041 90 90 PHE HB3 H 2.799 0.05 2 1042 90 90 PHE HD1 H 7.081 0.05 3 1043 90 90 PHE HD2 H 7.081 0.05 3 1044 90 90 PHE HE1 H 7.132 0.05 3 1045 90 90 PHE HE2 H 7.132 0.05 3 1046 90 90 PHE HZ H 6.947 0.05 1 1047 90 90 PHE C C 175.092 0.5 1 1048 90 90 PHE CA C 56.514 0.5 1 1049 90 90 PHE CB C 37.912 0.5 1 1050 90 90 PHE CD1 C 131.854 0.5 3 1051 90 90 PHE CD2 C 131.854 0.5 3 1052 90 90 PHE CE1 C 130.362 0.5 3 1053 90 90 PHE CE2 C 130.362 0.5 3 1054 90 90 PHE CZ C 127.696 0.5 1 1055 90 90 PHE N N 120.878 0.5 1 1056 91 91 HIS H H 7.633 0.05 1 1057 91 91 HIS HA H 4.249 0.05 1 1058 91 91 HIS HB2 H 3.024 0.05 2 1059 91 91 HIS HB3 H 3.024 0.05 2 1060 91 91 HIS HD2 H 6.970 0.05 1 1061 91 91 HIS C C 177.367 0.5 1 1062 91 91 HIS CA C 57.689 0.5 1 1063 91 91 HIS CB C 31.841 0.5 1 1064 91 91 HIS CD2 C 118.803 0.5 1 1065 91 91 HIS N N 117.239 0.5 1 1066 92 92 GLY H H 8.794 0.05 1 1067 92 92 GLY HA2 H 3.637 0.05 2 1068 92 92 GLY HA3 H 4.185 0.05 2 1069 92 92 GLY C C 173.514 0.5 1 1070 92 92 GLY CA C 45.799 0.5 1 1071 92 92 GLY N N 112.080 0.5 1 1072 93 93 THR H H 7.776 0.05 1 1073 93 93 THR HA H 4.442 0.05 1 1074 93 93 THR HB H 4.238 0.05 1 1075 93 93 THR HG2 H 1.151 0.05 1 1076 93 93 THR C C 173.680 0.5 1 1077 93 93 THR CA C 61.138 0.5 1 1078 93 93 THR CB C 69.861 0.5 1 1079 93 93 THR CG2 C 22.000 0.5 1 1080 93 93 THR N N 116.322 0.5 1 1081 94 94 GLY H H 8.762 0.05 1 1082 94 94 GLY HA2 H 4.190 0.05 2 1083 94 94 GLY HA3 H 4.322 0.05 2 1084 94 94 GLY C C 174.079 0.5 1 1085 94 94 GLY CA C 47.534 0.5 1 1086 94 94 GLY N N 115.002 0.5 1 1087 95 95 MET H H 7.452 0.05 1 1088 95 95 MET HA H 4.537 0.05 1 1089 95 95 MET HB2 H 2.030 0.05 2 1090 95 95 MET HB3 H 1.872 0.05 2 1091 95 95 MET HE H 2.105 0.05 1 1092 95 95 MET HG2 H 2.212 0.05 2 1093 95 95 MET HG3 H 2.018 0.05 2 1094 95 95 MET C C 172.424 0.5 1 1095 95 95 MET CA C 54.009 0.5 1 1096 95 95 MET CB C 30.100 0.5 1 1097 95 95 MET CE C 14.538 0.5 1 1098 95 95 MET CG C 28.545 0.5 1 1099 95 95 MET N N 114.096 0.5 1 1100 96 96 ARG H H 7.427 0.05 1 1101 96 96 ARG HA H 4.525 0.05 1 1102 96 96 ARG HB2 H 1.610 0.05 2 1103 96 96 ARG HB3 H 1.610 0.05 2 1104 96 96 ARG HD2 H 2.580 0.05 2 1105 96 96 ARG HD3 H 2.712 0.05 2 1106 96 96 ARG HE H 7.225 0.05 1 1107 96 96 ARG HG2 H 1.485 0.05 2 1108 96 96 ARG HG3 H 1.485 0.05 2 1109 96 96 ARG C C 173.353 0.5 1 1110 96 96 ARG CA C 54.856 0.5 1 1111 96 96 ARG CB C 33.647 0.5 1 1112 96 96 ARG CD C 43.345 0.5 1 1113 96 96 ARG CG C 27.294 0.5 1 1114 96 96 ARG N N 123.679 0.5 1 1115 96 96 ARG NE N 84.542 0.5 1 1116 97 97 ILE H H 8.646 0.05 1 1117 97 97 ILE HA H 5.806 0.05 1 1118 97 97 ILE HB H 1.650 0.05 1 1119 97 97 ILE HD1 H 0.842 0.05 1 1120 97 97 ILE HG12 H 1.463 0.05 1 1121 97 97 ILE HG13 H 1.203 0.05 1 1122 97 97 ILE HG2 H 0.990 0.05 1 1123 97 97 ILE C C 173.825 0.5 1 1124 97 97 ILE CA C 57.076 0.5 1 1125 97 97 ILE CB C 41.801 0.5 1 1126 97 97 ILE CD1 C 14.988 0.5 1 1127 97 97 ILE CG1 C 29.184 0.5 1 1128 97 97 ILE CG2 C 16.398 0.5 1 1129 97 97 ILE N N 120.891 0.5 1 1130 98 98 LEU H H 8.896 0.05 1 1131 98 98 LEU HA H 4.749 0.05 1 1132 98 98 LEU HB2 H 1.575 0.05 2 1133 98 98 LEU HB3 H 1.477 0.05 2 1134 98 98 LEU HD1 H 0.762 0.05 2 1135 98 98 LEU HD2 H 0.659 0.05 2 1136 98 98 LEU HG H 1.538 0.05 1 1137 98 98 LEU C C 174.208 0.5 1 1138 98 98 LEU CA C 55.083 0.5 1 1139 98 98 LEU CB C 43.842 0.5 1 1140 98 98 LEU CD1 C 25.701 0.5 1 1141 98 98 LEU CD2 C 26.319 0.5 1 1142 98 98 LEU CG C 28.558 0.5 1 1143 98 98 LEU N N 127.872 0.5 1 1144 99 99 ASP H H 9.085 0.05 1 1145 99 99 ASP HA H 5.120 0.05 1 1146 99 99 ASP HB2 H 2.478 0.05 2 1147 99 99 ASP HB3 H 3.283 0.05 2 1148 99 99 ASP C C 177.066 0.5 1 1149 99 99 ASP CA C 52.790 0.5 1 1150 99 99 ASP CB C 39.817 0.5 1 1151 99 99 ASP N N 125.120 0.5 1 1152 100 100 LEU H H 9.054 0.05 1 1153 100 100 LEU HA H 4.182 0.05 1 1154 100 100 LEU HB2 H 1.680 0.05 2 1155 100 100 LEU HB3 H 1.860 0.05 2 1156 100 100 LEU HD1 H 1.033 0.05 2 1157 100 100 LEU HD2 H 0.823 0.05 2 1158 100 100 LEU HG H 1.905 0.05 1 1159 100 100 LEU C C 178.205 0.5 1 1160 100 100 LEU CA C 56.842 0.5 1 1161 100 100 LEU CB C 41.225 0.5 1 1162 100 100 LEU CD1 C 27.841 0.5 1 1163 100 100 LEU CD2 C 23.252 0.5 1 1164 100 100 LEU CG C 27.619 0.5 1 1165 100 100 LEU N N 123.395 0.5 1 1166 101 101 ARG H H 8.486 0.05 1 1167 101 101 ARG HA H 4.143 0.05 1 1168 101 101 ARG HB2 H 1.914 0.05 2 1169 101 101 ARG HB3 H 1.914 0.05 2 1170 101 101 ARG HD2 H 3.037 0.05 2 1171 101 101 ARG HD3 H 3.037 0.05 2 1172 101 101 ARG HE H 9.149 0.05 1 1173 101 101 ARG HG2 H 1.689 0.05 2 1174 101 101 ARG HG3 H 1.368 0.05 2 1175 101 101 ARG C C 177.470 0.5 1 1176 101 101 ARG CA C 58.032 0.5 1 1177 101 101 ARG CB C 29.701 0.5 1 1178 101 101 ARG CD C 43.473 0.5 1 1179 101 101 ARG CG C 26.488 0.5 1 1180 101 101 ARG N N 116.441 0.5 1 1181 101 101 ARG NE N 84.442 0.5 1 1182 102 102 LEU H H 7.890 0.05 1 1183 102 102 LEU HA H 4.268 0.05 1 1184 102 102 LEU HB2 H 1.406 0.05 2 1185 102 102 LEU HB3 H 1.753 0.05 2 1186 102 102 LEU HD1 H 1.003 0.05 2 1187 102 102 LEU HD2 H 0.755 0.05 2 1188 102 102 LEU HG H 1.493 0.05 1 1189 102 102 LEU C C 176.281 0.5 1 1190 102 102 LEU CA C 54.264 0.5 1 1191 102 102 LEU CB C 41.804 0.5 1 1192 102 102 LEU CD1 C 25.531 0.5 1 1193 102 102 LEU CD2 C 22.046 0.5 1 1194 102 102 LEU CG C 26.755 0.5 1 1195 102 102 LEU N N 116.010 0.5 1 1196 103 103 PHE H H 7.438 0.05 1 1197 103 103 PHE HA H 4.730 0.05 1 1198 103 103 PHE HB2 H 2.600 0.05 2 1199 103 103 PHE HB3 H 3.364 0.05 2 1200 103 103 PHE HD1 H 7.292 0.05 3 1201 103 103 PHE HD2 H 7.292 0.05 3 1202 103 103 PHE HE1 H 7.337 0.05 3 1203 103 103 PHE HE2 H 7.337 0.05 3 1204 103 103 PHE HZ H 7.345 0.05 1 1205 103 103 PHE C C 178.868 0.5 1 1206 103 103 PHE CA C 57.659 0.5 1 1207 103 103 PHE CB C 43.790 0.5 1 1208 103 103 PHE CD1 C 131.481 0.5 3 1209 103 103 PHE CD2 C 131.481 0.5 3 1210 103 103 PHE CE1 C 131.283 0.5 3 1211 103 103 PHE CE2 C 131.283 0.5 3 1212 103 103 PHE CZ C 129.617 0.5 1 1213 103 103 PHE N N 117.399 0.5 1 1214 104 104 GLU H H 8.630 0.05 1 1215 104 104 GLU HA H 4.590 0.05 1 1216 104 104 GLU HB2 H 2.338 0.05 2 1217 104 104 GLU HB3 H 2.017 0.05 2 1218 104 104 GLU HG2 H 2.372 0.05 2 1219 104 104 GLU HG3 H 2.446 0.05 2 1220 104 104 GLU C C 177.784 0.5 1 1221 104 104 GLU CA C 55.638 0.5 1 1222 104 104 GLU CB C 30.706 0.5 1 1223 104 104 GLU CG C 36.454 0.5 1 1224 104 104 GLU N N 119.969 0.5 1 1225 105 105 THR H H 8.723 0.05 1 1226 105 105 THR HA H 3.792 0.05 1 1227 105 105 THR HB H 4.124 0.05 1 1228 105 105 THR HG2 H 1.208 0.05 1 1229 105 105 THR C C 175.478 0.5 1 1230 105 105 THR CA C 66.301 0.5 1 1231 105 105 THR CB C 68.849 0.5 1 1232 105 105 THR CG2 C 22.426 0.5 1 1233 105 105 THR N N 117.537 0.5 1 1234 106 106 ASP H H 8.693 0.05 1 1235 106 106 ASP HA H 4.468 0.05 1 1236 106 106 ASP HB2 H 2.722 0.05 2 1237 106 106 ASP HB3 H 2.722 0.05 2 1238 106 106 ASP C C 178.488 0.5 1 1239 106 106 ASP CA C 56.862 0.5 1 1240 106 106 ASP CB C 39.744 0.5 1 1241 106 106 ASP N N 119.473 0.5 1 1242 107 107 GLY H H 7.932 0.05 1 1243 107 107 GLY HA2 H 4.054 0.05 2 1244 107 107 GLY HA3 H 4.194 0.05 2 1245 107 107 GLY C C 176.303 0.5 1 1246 107 107 GLY CA C 46.818 0.5 1 1247 107 107 GLY N N 108.360 0.5 1 1248 108 108 ALA H H 8.504 0.05 1 1249 108 108 ALA HA H 3.449 0.05 1 1250 108 108 ALA HB H 1.163 0.05 1 1251 108 108 ALA C C 178.761 0.5 1 1252 108 108 ALA CA C 54.955 0.5 1 1253 108 108 ALA CB C 18.469 0.5 1 1254 108 108 ALA N N 125.090 0.5 1 1255 109 109 LEU H H 7.935 0.05 1 1256 109 109 LEU HA H 3.888 0.05 1 1257 109 109 LEU HB2 H 1.593 0.05 2 1258 109 109 LEU HB3 H 1.748 0.05 2 1259 109 109 LEU HD1 H 0.826 0.05 2 1260 109 109 LEU HD2 H 0.727 0.05 2 1261 109 109 LEU HG H 1.690 0.05 1 1262 109 109 LEU C C 178.508 0.5 1 1263 109 109 LEU CA C 57.972 0.5 1 1264 109 109 LEU CB C 41.456 0.5 1 1265 109 109 LEU CD1 C 24.840 0.5 1 1266 109 109 LEU CD2 C 24.297 0.5 1 1267 109 109 LEU CG C 28.682 0.5 1 1268 109 109 LEU N N 117.297 0.5 1 1269 110 110 GLU H H 7.817 0.05 1 1270 110 110 GLU HA H 3.910 0.05 1 1271 110 110 GLU HB2 H 2.068 0.05 2 1272 110 110 GLU HB3 H 2.150 0.05 2 1273 110 110 GLU HG2 H 2.253 0.05 2 1274 110 110 GLU HG3 H 2.406 0.05 2 1275 110 110 GLU C C 178.943 0.5 1 1276 110 110 GLU CA C 59.606 0.5 1 1277 110 110 GLU CB C 29.534 0.5 1 1278 110 110 GLU CG C 36.277 0.5 1 1279 110 110 GLU N N 117.183 0.5 1 1280 111 111 GLU H H 7.616 0.05 1 1281 111 111 GLU HA H 4.117 0.05 1 1282 111 111 GLU HB2 H 2.081 0.05 2 1283 111 111 GLU HB3 H 1.933 0.05 2 1284 111 111 GLU HG2 H 2.321 0.05 2 1285 111 111 GLU HG3 H 2.138 0.05 2 1286 111 111 GLU C C 178.342 0.5 1 1287 111 111 GLU CA C 58.864 0.5 1 1288 111 111 GLU CB C 29.192 0.5 1 1289 111 111 GLU CG C 35.204 0.5 1 1290 111 111 GLU N N 119.218 0.5 1 1291 112 112 ILE H H 7.834 0.05 1 1292 112 112 ILE HA H 3.636 0.05 1 1293 112 112 ILE HB H 2.033 0.05 1 1294 112 112 ILE HD1 H 1.011 0.05 1 1295 112 112 ILE HG12 H 1.763 0.05 1 1296 112 112 ILE HG13 H 1.139 0.05 1 1297 112 112 ILE HG2 H 0.874 0.05 1 1298 112 112 ILE C C 178.769 0.5 1 1299 112 112 ILE CA C 64.124 0.5 1 1300 112 112 ILE CB C 37.728 0.5 1 1301 112 112 ILE CD1 C 17.794 0.5 1 1302 112 112 ILE CG1 C 29.866 0.5 1 1303 112 112 ILE CG2 C 17.677 0.5 1 1304 112 112 ILE N N 117.569 0.5 1 1305 113 113 LEU H H 8.177 0.05 1 1306 113 113 LEU HA H 4.096 0.05 1 1307 113 113 LEU HB2 H 1.498 0.05 2 1308 113 113 LEU HB3 H 1.855 0.05 2 1309 113 113 LEU HD1 H 0.664 0.05 2 1310 113 113 LEU HD2 H 0.802 0.05 2 1311 113 113 LEU HG H 1.814 0.05 1 1312 113 113 LEU C C 179.030 0.5 1 1313 113 113 LEU CA C 57.243 0.5 1 1314 113 113 LEU CB C 41.124 0.5 1 1315 113 113 LEU CD1 C 22.819 0.5 1 1316 113 113 LEU CD2 C 25.718 0.5 1 1317 113 113 LEU CG C 27.477 0.5 1 1318 113 113 LEU N N 119.434 0.5 1 1319 114 114 ARG H H 7.701 0.05 1 1320 114 114 ARG HA H 4.105 0.05 1 1321 114 114 ARG HB2 H 1.901 0.05 2 1322 114 114 ARG HB3 H 1.764 0.05 2 1323 114 114 ARG HD2 H 3.151 0.05 2 1324 114 114 ARG HD3 H 3.151 0.05 2 1325 114 114 ARG HE H 7.393 0.05 1 1326 114 114 ARG HG2 H 1.451 0.05 2 1327 114 114 ARG HG3 H 1.674 0.05 2 1328 114 114 ARG C C 177.902 0.5 1 1329 114 114 ARG CA C 58.850 0.5 1 1330 114 114 ARG CB C 30.222 0.5 1 1331 114 114 ARG CD C 43.540 0.5 1 1332 114 114 ARG CG C 27.809 0.5 1 1333 114 114 ARG N N 118.922 0.5 1 1334 114 114 ARG NE N 84.615 0.5 1 1335 115 115 PHE H H 7.537 0.05 1 1336 115 115 PHE HA H 4.932 0.05 1 1337 115 115 PHE HB2 H 3.276 0.05 2 1338 115 115 PHE HB3 H 3.276 0.05 2 1339 115 115 PHE HD1 H 7.367 0.05 3 1340 115 115 PHE HD2 H 7.367 0.05 3 1341 115 115 PHE HE1 H 7.319 0.05 3 1342 115 115 PHE HE2 H 7.319 0.05 3 1343 115 115 PHE HZ H 7.222 0.05 1 1344 115 115 PHE C C 175.547 0.5 1 1345 115 115 PHE CA C 57.178 0.5 1 1346 115 115 PHE CB C 39.288 0.5 1 1347 115 115 PHE CD1 C 132.000 0.5 3 1348 115 115 PHE CD2 C 132.200 0.5 3 1349 115 115 PHE CE1 C 130.735 0.5 3 1350 115 115 PHE CE2 C 130.735 0.5 3 1351 115 115 PHE CZ C 128.967 0.5 1 1352 115 115 PHE N N 115.058 0.5 1 1353 116 116 SER H H 7.678 0.05 1 1354 116 116 SER HA H 4.751 0.05 1 1355 116 116 SER HB2 H 3.481 0.05 2 1356 116 116 SER HB3 H 3.481 0.05 2 1357 116 116 SER C C 174.194 0.5 1 1358 116 116 SER CA C 58.422 0.5 1 1359 116 116 SER CB C 65.358 0.5 1 1360 116 116 SER N N 116.094 0.5 1 1361 117 117 THR H H 8.387 0.05 1 1362 117 117 THR HA H 4.408 0.05 1 1363 117 117 THR HB H 4.251 0.05 1 1364 117 117 THR HG2 H 1.060 0.05 1 1365 117 117 THR C C 176.672 0.5 1 1366 117 117 THR CA C 61.074 0.5 1 1367 117 117 THR CB C 69.160 0.5 1 1368 117 117 THR CG2 C 21.595 0.5 1 1369 117 117 THR N N 113.457 0.5 1 1370 118 118 PHE H H 8.246 0.05 1 1371 118 118 PHE HA H 4.407 0.05 1 1372 118 118 PHE HB2 H 2.858 0.05 2 1373 118 118 PHE HB3 H 3.037 0.05 2 1374 118 118 PHE HD1 H 7.230 0.05 3 1375 118 118 PHE HD2 H 7.227 0.05 3 1376 118 118 PHE HE1 H 7.130 0.05 3 1377 118 118 PHE HE2 H 7.130 0.05 3 1378 118 118 PHE HZ H 6.928 0.05 1 1379 118 118 PHE C C 176.400 0.5 1 1380 118 118 PHE CA C 59.121 0.5 1 1381 118 118 PHE CB C 39.564 0.5 1 1382 118 118 PHE CD1 C 131.481 0.5 3 1383 118 118 PHE CD2 C 131.481 0.5 3 1384 118 118 PHE N N 121.352 0.5 1 1385 119 119 GLY H H 8.284 0.05 1 1386 119 119 GLY HA2 H 3.728 0.05 2 1387 119 119 GLY HA3 H 3.728 0.05 2 1388 119 119 GLY C C 174.512 0.5 1 1389 119 119 GLY CA C 45.635 0.5 1 1390 119 119 GLY N N 108.617 0.5 1 1391 120 120 VAL H H 7.748 0.05 1 1392 120 120 VAL HA H 4.164 0.05 1 1393 120 120 VAL HB H 2.129 0.05 1 1394 120 120 VAL HG1 H 0.825 0.05 2 1395 120 120 VAL HG2 H 0.814 0.05 2 1396 120 120 VAL C C 176.264 0.5 1 1397 120 120 VAL CA C 62.192 0.5 1 1398 120 120 VAL CB C 32.445 0.5 1 1399 120 120 VAL CG1 C 19.863 0.5 1 1400 120 120 VAL CG2 C 20.255 0.5 1 1401 120 120 VAL N N 116.802 0.5 1 1402 121 121 THR H H 7.919 0.05 1 1403 121 121 THR HA H 4.264 0.05 1 1404 121 121 THR HB H 4.206 0.05 1 1405 121 121 THR HG2 H 1.158 0.05 1 1406 121 121 THR C C 174.075 0.5 1 1407 121 121 THR CA C 62.235 0.5 1 1408 121 121 THR CB C 69.473 0.5 1 1409 121 121 THR CG2 C 21.825 0.5 1 1410 121 121 THR N N 115.098 0.5 1 1411 122 122 GLU H H 8.058 0.05 1 1412 122 122 GLU HA H 4.511 0.05 1 1413 122 122 GLU HB2 H 1.910 0.05 2 1414 122 122 GLU HB3 H 2.006 0.05 2 1415 122 122 GLU HG2 H 2.215 0.05 2 1416 122 122 GLU HG3 H 2.215 0.05 2 1417 122 122 GLU CA C 54.305 0.5 1 1418 122 122 GLU CB C 30.170 0.5 1 1419 122 122 GLU CG C 36.014 0.5 1 1420 122 122 GLU N N 123.077 0.5 1 1421 123 123 PRO HA H 3.990 0.05 1 1422 123 123 PRO HB2 H 1.418 0.05 2 1423 123 123 PRO HB3 H 1.418 0.05 2 1424 123 123 PRO HD2 H 3.457 0.05 2 1425 123 123 PRO HD3 H 3.599 0.05 2 1426 123 123 PRO HG2 H 1.619 0.05 2 1427 123 123 PRO HG3 H 1.420 0.05 2 1428 123 123 PRO C C 177.060 0.5 1 1429 123 123 PRO CA C 64.632 0.5 1 1430 123 123 PRO CB C 30.997 0.5 1 1431 123 123 PRO CD C 50.558 0.5 1 1432 123 123 PRO CG C 27.053 0.5 1 1433 124 124 VAL H H 7.730 0.05 1 1434 124 124 VAL HA H 3.872 0.05 1 1435 124 124 VAL HB H 2.114 0.05 1 1436 124 124 VAL HG1 H 0.897 0.05 2 1437 124 124 VAL HG2 H 0.917 0.05 2 1438 124 124 VAL C C 175.898 0.5 1 1439 124 124 VAL CA C 63.965 0.5 1 1440 124 124 VAL CB C 31.722 0.5 1 1441 124 124 VAL CG1 C 20.991 0.5 1 1442 124 124 VAL CG2 C 20.691 0.5 1 1443 124 124 VAL N N 114.469 0.5 1 1444 125 125 ASN H H 8.018 0.05 1 1445 125 125 ASN HA H 4.747 0.05 1 1446 125 125 ASN HB2 H 2.738 0.05 2 1447 125 125 ASN HB3 H 2.987 0.05 2 1448 125 125 ASN HD21 H 7.672 0.05 2 1449 125 125 ASN HD22 H 6.989 0.05 2 1450 125 125 ASN C C 174.821 0.5 1 1451 125 125 ASN CA C 53.709 0.5 1 1452 125 125 ASN CB C 39.098 0.5 1 1453 125 125 ASN CG C 176.747 0.5 1 1454 125 125 ASN N N 118.567 0.5 1 1455 125 125 ASN ND2 N 113.066 0.5 1 1456 126 126 ASP H H 8.016 0.05 1 1457 126 126 ASP HA H 4.712 0.05 1 1458 126 126 ASP HB2 H 2.656 0.05 2 1459 126 126 ASP HB3 H 3.019 0.05 2 1460 126 126 ASP C C 178.234 0.5 1 1461 126 126 ASP CA C 54.861 0.5 1 1462 126 126 ASP CB C 43.352 0.5 1 1463 126 126 ASP N N 122.166 0.5 1 1464 127 127 ARG H H 8.678 0.05 1 1465 127 127 ARG HA H 4.570 0.05 1 1466 127 127 ARG HD2 H 3.274 0.05 2 1467 127 127 ARG HD3 H 3.274 0.05 2 1468 127 127 ARG HG2 H 1.815 0.05 2 1469 127 127 ARG HG3 H 1.815 0.05 2 1470 127 127 ARG CG C 27.779 0.5 1 1471 127 127 ARG N N 122.382 0.5 1 1472 128 128 MET H H 8.486 0.05 1 1473 128 128 MET HA H 3.918 0.05 1 1474 128 128 MET HB2 H 2.178 0.05 2 1475 128 128 MET HB3 H 2.410 0.05 2 1476 128 128 MET HE H 2.097 0.05 1 1477 128 128 MET HG2 H 2.587 0.05 2 1478 128 128 MET HG3 H 2.420 0.05 2 1479 128 128 MET C C 177.785 0.5 1 1480 128 128 MET CA C 59.686 0.5 1 1481 128 128 MET CB C 32.270 0.5 1 1482 128 128 MET CE C 17.708 0.5 1 1483 128 128 MET CG C 31.488 0.5 1 1484 128 128 MET N N 118.235 0.5 1 1485 129 129 PHE H H 8.705 0.05 1 1486 129 129 PHE HA H 4.000 0.05 1 1487 129 129 PHE HB2 H 2.979 0.05 2 1488 129 129 PHE HB3 H 3.297 0.05 2 1489 129 129 PHE HD1 H 6.914 0.05 3 1490 129 129 PHE HD2 H 6.914 0.05 3 1491 129 129 PHE HE1 H 7.125 0.05 3 1492 129 129 PHE HE2 H 7.125 0.05 3 1493 129 129 PHE HZ H 7.119 0.05 1 1494 129 129 PHE C C 178.597 0.5 1 1495 129 129 PHE CA C 62.579 0.5 1 1496 129 129 PHE CB C 39.023 0.5 1 1497 129 129 PHE CD1 C 131.237 0.5 3 1498 129 129 PHE CD2 C 131.237 0.5 3 1499 129 129 PHE CE1 C 130.363 0.5 3 1500 129 129 PHE CE2 C 130.363 0.5 3 1501 129 129 PHE CZ C 128.970 0.5 1 1502 129 129 PHE N N 120.091 0.5 1 1503 130 130 ARG H H 8.532 0.05 1 1504 130 130 ARG HA H 3.960 0.05 1 1505 130 130 ARG HB2 H 1.916 0.05 2 1506 130 130 ARG HB3 H 2.048 0.05 2 1507 130 130 ARG HD2 H 3.305 0.05 2 1508 130 130 ARG HD3 H 3.247 0.05 2 1509 130 130 ARG HG2 H 1.698 0.05 2 1510 130 130 ARG HG3 H 1.936 0.05 2 1511 130 130 ARG C C 179.557 0.5 1 1512 130 130 ARG CA C 60.073 0.5 1 1513 130 130 ARG CB C 30.128 0.5 1 1514 130 130 ARG CD C 43.643 0.5 1 1515 130 130 ARG CG C 27.979 0.5 1 1516 130 130 ARG N N 120.758 0.5 1 1517 131 131 LEU H H 7.956 0.05 1 1518 131 131 LEU HA H 4.172 0.05 1 1519 131 131 LEU HB2 H 1.606 0.05 2 1520 131 131 LEU HB3 H 2.146 0.05 2 1521 131 131 LEU HD1 H 0.903 0.05 2 1522 131 131 LEU HD2 H 0.998 0.05 2 1523 131 131 LEU HG H 1.954 0.05 1 1524 131 131 LEU C C 179.224 0.5 1 1525 131 131 LEU CA C 58.197 0.5 1 1526 131 131 LEU CB C 42.456 0.5 1 1527 131 131 LEU CD1 C 27.190 0.5 1 1528 131 131 LEU CD2 C 24.076 0.5 1 1529 131 131 LEU CG C 27.437 0.5 1 1530 131 131 LEU N N 120.702 0.5 1 1531 132 132 LEU H H 8.392 0.05 1 1532 132 132 LEU HA H 3.359 0.05 1 1533 132 132 LEU HB2 H 1.303 0.05 2 1534 132 132 LEU HB3 H 1.690 0.05 2 1535 132 132 LEU HD1 H 0.745 0.05 2 1536 132 132 LEU HD2 H 0.825 0.05 2 1537 132 132 LEU HG H 1.611 0.05 1 1538 132 132 LEU C C 178.002 0.5 1 1539 132 132 LEU CA C 58.338 0.5 1 1540 132 132 LEU CB C 42.989 0.5 1 1541 132 132 LEU CD1 C 26.755 0.5 1 1542 132 132 LEU CD2 C 26.693 0.5 1 1543 132 132 LEU CG C 26.278 0.5 1 1544 132 132 LEU N N 120.902 0.5 1 1545 133 133 SER H H 8.332 0.05 1 1546 133 133 SER HA H 3.680 0.05 1 1547 133 133 SER HB2 H 3.492 0.05 2 1548 133 133 SER HB3 H 3.492 0.05 2 1549 133 133 SER C C 176.212 0.5 1 1550 133 133 SER CA C 62.230 0.5 1 1551 133 133 SER CB C 62.230 0.5 1 1552 133 133 SER N N 113.539 0.5 1 1553 134 134 ALA H H 7.649 0.05 1 1554 134 134 ALA HA H 4.135 0.05 1 1555 134 134 ALA HB H 1.519 0.05 1 1556 134 134 ALA C C 179.223 0.5 1 1557 134 134 ALA CA C 54.844 0.5 1 1558 134 134 ALA CB C 18.254 0.5 1 1559 134 134 ALA N N 123.732 0.5 1 1560 135 135 PHE H H 7.584 0.05 1 1561 135 135 PHE HA H 4.028 0.05 1 1562 135 135 PHE HB2 H 2.264 0.05 2 1563 135 135 PHE HB3 H 2.613 0.05 2 1564 135 135 PHE HD1 H 6.900 0.05 3 1565 135 135 PHE HD2 H 6.900 0.05 3 1566 135 135 PHE HE1 H 7.060 0.05 3 1567 135 135 PHE HE2 H 7.040 0.05 3 1568 135 135 PHE HZ H 7.015 0.05 1 1569 135 135 PHE C C 177.962 0.5 1 1570 135 135 PHE CA C 61.585 0.5 1 1571 135 135 PHE CB C 38.806 0.5 1 1572 135 135 PHE CD1 C 131.654 0.5 3 1573 135 135 PHE CD2 C 131.854 0.5 3 1574 135 135 PHE CE1 C 130.587 0.5 3 1575 135 135 PHE CE2 C 130.587 0.5 3 1576 135 135 PHE CZ C 129.243 0.5 1 1577 135 135 PHE N N 118.873 0.5 1 1578 136 136 ILE H H 7.755 0.05 1 1579 136 136 ILE HA H 3.350 0.05 1 1580 136 136 ILE HB H 1.732 0.05 1 1581 136 136 ILE HD1 H 0.600 0.05 1 1582 136 136 ILE HG12 H 1.790 0.05 1 1583 136 136 ILE HG13 H 0.880 0.05 1 1584 136 136 ILE HG2 H 0.863 0.05 1 1585 136 136 ILE C C 177.316 0.5 1 1586 136 136 ILE CA C 64.885 0.5 1 1587 136 136 ILE CB C 38.785 0.5 1 1588 136 136 ILE CD1 C 14.190 0.5 1 1589 136 136 ILE CG1 C 29.686 0.5 1 1590 136 136 ILE CG2 C 17.872 0.5 1 1591 136 136 ILE N N 117.950 0.5 1 1592 137 137 ALA H H 8.081 0.05 1 1593 137 137 ALA HA H 4.097 0.05 1 1594 137 137 ALA HB H 1.376 0.05 1 1595 137 137 ALA C C 179.022 0.5 1 1596 137 137 ALA CA C 54.364 0.5 1 1597 137 137 ALA CB C 18.807 0.5 1 1598 137 137 ALA N N 120.474 0.5 1 1599 138 138 ASP H H 7.891 0.05 1 1600 138 138 ASP HA H 4.583 0.05 1 1601 138 138 ASP HB2 H 2.658 0.05 2 1602 138 138 ASP HB3 H 2.658 0.05 2 1603 138 138 ASP C C 177.560 0.5 1 1604 138 138 ASP CA C 54.967 0.5 1 1605 138 138 ASP CB C 41.187 0.5 1 1606 138 138 ASP N N 116.219 0.5 1 1607 139 139 GLY H H 7.703 0.05 1 1608 139 139 GLY HA2 H 3.731 0.05 2 1609 139 139 GLY HA3 H 3.731 0.05 2 1610 139 139 GLY C C 174.751 0.5 1 1611 139 139 GLY CA C 46.240 0.5 1 1612 139 139 GLY N N 108.127 0.5 1 1613 140 140 GLY H H 8.121 0.05 1 1614 140 140 GLY HA2 H 3.779 0.05 2 1615 140 140 GLY HA3 H 3.779 0.05 2 1616 140 140 GLY C C 174.115 0.5 1 1617 140 140 GLY CA C 45.348 0.5 1 1618 140 140 GLY N N 107.871 0.5 1 1619 141 141 ARG H H 7.639 0.05 1 1620 141 141 ARG HA H 4.236 0.05 1 1621 141 141 ARG HB2 H 1.603 0.05 2 1622 141 141 ARG HB3 H 1.603 0.05 2 1623 141 141 ARG HD2 H 3.040 0.05 2 1624 141 141 ARG HD3 H 3.121 0.05 2 1625 141 141 ARG HG2 H 1.395 0.05 2 1626 141 141 ARG HG3 H 1.411 0.05 2 1627 141 141 ARG C C 175.526 0.5 1 1628 141 141 ARG CA C 56.125 0.5 1 1629 141 141 ARG CB C 31.348 0.5 1 1630 141 141 ARG CD C 43.257 0.5 1 1631 141 141 ARG CG C 26.801 0.5 1 1632 141 141 ARG N N 119.386 0.5 1 1633 142 142 TYR H H 8.237 0.05 1 1634 142 142 TYR HA H 4.596 0.05 1 1635 142 142 TYR HB2 H 2.715 0.05 2 1636 142 142 TYR HB3 H 3.020 0.05 2 1637 142 142 TYR HD1 H 7.027 0.05 3 1638 142 142 TYR HD2 H 7.027 0.05 3 1639 142 142 TYR HE1 H 6.751 0.05 3 1640 142 142 TYR HE2 H 6.751 0.05 3 1641 142 142 TYR C C 175.086 0.5 1 1642 142 142 TYR CA C 57.693 0.5 1 1643 142 142 TYR CB C 39.153 0.5 1 1644 142 142 TYR CD1 C 133.049 0.5 3 1645 142 142 TYR CD2 C 133.349 0.5 3 1646 142 142 TYR CE1 C 117.908 0.5 3 1647 142 142 TYR CE2 C 117.908 0.5 3 1648 142 142 TYR N N 120.114 0.5 1 1649 143 143 CYS H H 8.304 0.05 1 1650 143 143 CYS HA H 4.652 0.05 1 1651 143 143 CYS HB2 H 3.150 0.05 2 1652 143 143 CYS HB3 H 2.891 0.05 2 1653 143 143 CYS C C 173.958 0.5 1 1654 143 143 CYS CA C 55.119 0.5 1 1655 143 143 CYS CB C 41.361 0.5 1 1656 143 143 CYS N N 120.395 0.5 1 1657 144 144 LEU H H 8.297 0.05 1 1658 144 144 LEU HA H 4.615 0.05 1 1659 144 144 LEU HB2 H 1.589 0.05 2 1660 144 144 LEU HB3 H 1.589 0.05 2 1661 144 144 LEU HD1 H 0.926 0.05 2 1662 144 144 LEU HD2 H 0.934 0.05 2 1663 144 144 LEU HG H 1.640 0.05 1 1664 144 144 LEU CA C 53.059 0.5 1 1665 144 144 LEU CB C 41.681 0.5 1 1666 144 144 LEU CD1 C 23.862 0.5 1 1667 144 144 LEU CD2 C 25.718 0.5 1 1668 144 144 LEU CG C 27.792 0.5 1 1669 144 144 LEU N N 124.909 0.5 1 1670 145 145 PRO HA H 4.410 0.05 1 1671 145 145 PRO HB2 H 1.890 0.05 2 1672 145 145 PRO HB3 H 2.259 0.05 2 1673 145 145 PRO HD2 H 3.798 0.05 2 1674 145 145 PRO HD3 H 3.650 0.05 2 1675 145 145 PRO HG2 H 1.977 0.05 2 1676 145 145 PRO HG3 H 2.037 0.05 2 1677 145 145 PRO C C 176.539 0.5 1 1678 145 145 PRO CA C 62.876 0.5 1 1679 145 145 PRO CB C 32.037 0.5 1 1680 145 145 PRO CD C 50.574 0.5 1 1681 145 145 PRO CG C 27.389 0.5 1 1682 146 146 GLU H H 8.348 0.05 1 1683 146 146 GLU HA H 4.553 0.05 1 1684 146 146 GLU HB2 H 1.875 0.05 2 1685 146 146 GLU HB3 H 2.028 0.05 2 1686 146 146 GLU HG2 H 2.326 0.05 2 1687 146 146 GLU HG3 H 2.326 0.05 2 1688 146 146 GLU CA C 54.389 0.5 1 1689 146 146 GLU CB C 29.891 0.5 1 1690 146 146 GLU CG C 36.555 0.5 1 1691 146 146 GLU N N 122.459 0.5 1 1692 147 147 PRO HA H 4.407 0.05 1 1693 147 147 PRO HB2 H 2.249 0.05 2 1694 147 147 PRO HB3 H 1.983 0.05 2 1695 147 147 PRO HD2 H 3.683 0.05 2 1696 147 147 PRO HD3 H 3.795 0.05 2 1697 147 147 PRO HG2 H 1.977 0.05 2 1698 147 147 PRO HG3 H 2.032 0.05 2 1699 147 147 PRO CA C 63.177 0.5 1 1700 147 147 PRO CB C 31.872 0.5 1 1701 147 147 PRO CD C 50.689 0.5 1 1702 147 147 PRO CG C 27.369 0.5 1 1703 148 148 LEU H H 7.883 0.05 1 1704 148 148 LEU HA H 4.176 0.05 1 1705 148 148 LEU HB2 H 1.565 0.05 2 1706 148 148 LEU HB3 H 1.565 0.05 2 1707 148 148 LEU HD2 H 0.871 0.05 2 1708 148 148 LEU HG H 1.638 0.05 1 1709 148 148 LEU CA C 56.792 0.5 1 1710 148 148 LEU CB C 43.488 0.5 1 1711 148 148 LEU CD2 C 23.534 0.5 1 1712 148 148 LEU CG C 27.224 0.5 1 1713 148 148 LEU N N 128.363 0.5 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $ARIA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 'FLAVIN MONONUCLEOTIDE' _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 1 149 1 FMN H1R1 H 5.063 0.05 2 2 149 1 FMN H1R2 H 4.863 0.05 2 3 149 1 FMN H2R H 4.402 0.05 1 4 149 1 FMN H3 H 12.360 0.05 1 5 149 1 FMN H3R H 3.918 0.05 1 6 149 1 FMN H6 H 7.670 0.05 1 7 149 1 FMN H7M1 H 1.241 0.05 1 8 149 1 FMN H8M1 H 2.547 0.05 1 9 149 1 FMN H9 H 7.879 0.05 1 10 149 1 FMN C1R C 50.558 0.5 1 11 149 1 FMN C2R C 71.815 0.5 1 12 149 1 FMN C3R C 76.290 0.5 1 13 149 1 FMN C6 C 132.795 0.5 1 14 149 1 FMN C7M C 20.532 0.5 1 15 149 1 FMN C8M C 24.282 0.5 1 16 149 1 FMN C9 C 119.376 0.5 1 17 149 1 FMN N3 N 162.270 0.5 1 stop_ save_