data_26854 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; AsLOV2 (Avena sativa phototropin 1, LOV2 domain) ; _BMRB_accession_number 26854 _BMRB_flat_file_name bmr26854.str _Entry_type original _Submission_date 2016-07-14 _Accession_date 2016-07-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 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" 827 "13C chemical shifts" 644 "15N chemical shifts" 166 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-11-09 update author 'update assignments, etc.' 2016-08-11 original author 'original release' stop_ _Original_release_date 2016-11-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis of a phototropin light switch ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12970567 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Harper Shannon M. . 2 Neil Lori C. . 3 Gardner Kevin H. . stop_ _Journal_abbreviation Science _Journal_volume 301 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1541 _Page_last 1544 _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name AsLOV2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'AsLOV2 protein' $AsLOV2 'AsLOV2 FMN' $entity_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_AsLOV2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AsLOV2 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'plant photosensor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 161 _Mol_residue_sequence ; GEFLATTLERIEKNFVITDP RLPDNPIIFASDSFLQLTEY SREEILGRNCRFLQGPETDR ATVRKIRDAIDNQTEVTVQL INYTKSGKKFWNLFHLQPMR DQKGDVQYFIGVQLDGTEHV RDAAEREGVMLIKKTAENID EAAKELPDANLRPEDLWANH G ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 GLU 3 3 PHE 4 4 LEU 5 5 ALA 6 6 THR 7 7 THR 8 8 LEU 9 9 GLU 10 10 ARG 11 11 ILE 12 12 GLU 13 13 LYS 14 14 ASN 15 15 PHE 16 16 VAL 17 17 ILE 18 18 THR 19 19 ASP 20 20 PRO 21 21 ARG 22 22 LEU 23 23 PRO 24 24 ASP 25 25 ASN 26 26 PRO 27 27 ILE 28 28 ILE 29 29 PHE 30 30 ALA 31 31 SER 32 32 ASP 33 33 SER 34 34 PHE 35 35 LEU 36 36 GLN 37 37 LEU 38 38 THR 39 39 GLU 40 40 TYR 41 41 SER 42 42 ARG 43 43 GLU 44 44 GLU 45 45 ILE 46 46 LEU 47 47 GLY 48 48 ARG 49 49 ASN 50 50 CYS 51 51 ARG 52 52 PHE 53 53 LEU 54 54 GLN 55 55 GLY 56 56 PRO 57 57 GLU 58 58 THR 59 59 ASP 60 60 ARG 61 61 ALA 62 62 THR 63 63 VAL 64 64 ARG 65 65 LYS 66 66 ILE 67 67 ARG 68 68 ASP 69 69 ALA 70 70 ILE 71 71 ASP 72 72 ASN 73 73 GLN 74 74 THR 75 75 GLU 76 76 VAL 77 77 THR 78 78 VAL 79 79 GLN 80 80 LEU 81 81 ILE 82 82 ASN 83 83 TYR 84 84 THR 85 85 LYS 86 86 SER 87 87 GLY 88 88 LYS 89 89 LYS 90 90 PHE 91 91 TRP 92 92 ASN 93 93 LEU 94 94 PHE 95 95 HIS 96 96 LEU 97 97 GLN 98 98 PRO 99 99 MET 100 100 ARG 101 101 ASP 102 102 GLN 103 103 LYS 104 104 GLY 105 105 ASP 106 106 VAL 107 107 GLN 108 108 TYR 109 109 PHE 110 110 ILE 111 111 GLY 112 112 VAL 113 113 GLN 114 114 LEU 115 115 ASP 116 116 GLY 117 117 THR 118 118 GLU 119 119 HIS 120 120 VAL 121 121 ARG 122 122 ASP 123 123 ALA 124 124 ALA 125 125 GLU 126 126 ARG 127 127 GLU 128 128 GLY 129 129 VAL 130 130 MET 131 131 LEU 132 132 ILE 133 133 LYS 134 134 LYS 135 135 THR 136 136 ALA 137 137 GLU 138 138 ASN 139 139 ILE 140 140 ASP 141 141 GLU 142 142 ALA 143 143 ALA 144 144 LYS 145 145 GLU 146 146 LEU 147 147 PRO 148 148 ASP 149 149 ALA 150 150 ASN 151 151 LEU 152 152 ARG 153 153 PRO 154 154 GLU 155 155 ASP 156 156 LEU 157 157 TRP 158 158 ALA 159 159 ASN 160 160 HIS 161 161 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 GB AAC05083.1 NPH1 . . . . . stop_ save_ ############# # Ligands # ############# save_FMN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'FLAVIN MONONUCLEOTIDE' _BMRB_code FMN _PDB_code FMN _Molecular_mass 456.344 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . 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 $AsLOV2 oat 4498 Eukaryota Viridiplantae Avena sativa 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 $AsLOV2 'recombinant technology' . Escherichia coli BL21(DE3) pHis-GB1 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $AsLOV2 . mM 0.1 0.5 '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM . . 'natural abundance' NaCl 100 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 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 processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _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_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(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_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_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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' 0.2 . M pH 6.0 . pH pressure 1 . atm temperature 293 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 'AsLOV2 protein' _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 1 1 GLY HA3 H 3.856 0.05 1 2 1 1 GLY C C 169.978 0.3 1 3 1 1 GLY CA C 43.330 0.3 1 4 2 2 GLU H H 8.664 0.05 1 5 2 2 GLU HA H 4.309 0.05 1 6 2 2 GLU HB2 H 1.844 0.05 1 7 2 2 GLU HB3 H 1.943 0.05 1 8 2 2 GLU HG2 H 2.130 0.05 1 9 2 2 GLU HG3 H 2.186 0.05 1 10 2 2 GLU C C 175.850 0.3 1 11 2 2 GLU CA C 56.407 0.3 1 12 2 2 GLU CB C 30.589 0.3 1 13 2 2 GLU CG C 35.952 0.3 1 14 2 2 GLU N N 120.491 0.3 1 15 3 3 PHE H H 8.434 0.05 1 16 3 3 PHE HA H 4.661 0.05 1 17 3 3 PHE HB2 H 3.012 0.05 1 18 3 3 PHE HB3 H 3.099 0.05 1 19 3 3 PHE HD1 H 7.221 0.05 3 20 3 3 PHE HE1 H 7.315 0.05 3 21 3 3 PHE C C 175.202 0.3 1 22 3 3 PHE CA C 57.502 0.3 1 23 3 3 PHE CB C 39.765 0.3 1 24 3 3 PHE CD1 C 131.780 0.3 3 25 3 3 PHE CE1 C 131.530 0.3 3 26 3 3 PHE N N 121.270 0.3 1 27 4 4 LEU H H 8.356 0.05 1 28 4 4 LEU HA H 4.307 0.05 1 29 4 4 LEU HB3 H 1.593 0.05 1 30 4 4 LEU HG H 1.529 0.05 1 31 4 4 LEU HD1 H 0.899 0.05 2 32 4 4 LEU HD2 H 0.841 0.05 2 33 4 4 LEU C C 176.380 0.3 1 34 4 4 LEU CA C 54.706 0.3 1 35 4 4 LEU CB C 42.406 0.3 1 36 4 4 LEU CG C 26.936 0.3 1 37 4 4 LEU CD1 C 24.900 0.3 2 38 4 4 LEU CD2 C 23.759 0.3 2 39 4 4 LEU N N 125.434 0.3 1 40 5 5 ALA H H 8.229 0.05 1 41 5 5 ALA HA H 4.249 0.05 1 42 5 5 ALA HB H 1.388 0.05 1 43 5 5 ALA C C 177.861 0.3 1 44 5 5 ALA CA C 52.718 0.3 1 45 5 5 ALA CB C 19.409 0.3 1 46 5 5 ALA N N 124.962 0.3 1 47 6 6 THR H H 8.087 0.05 1 48 6 6 THR HA H 4.319 0.05 1 49 6 6 THR HB H 4.390 0.05 1 50 6 6 THR HG2 H 1.211 0.05 1 51 6 6 THR C C 177.872 0.3 1 52 6 6 THR CA C 61.956 0.3 1 53 6 6 THR CB C 71.067 0.3 1 54 6 6 THR CG2 C 21.936 0.3 1 55 6 6 THR N N 112.277 0.3 1 56 7 7 THR HA H 3.836 0.05 1 57 7 7 THR HB H 4.180 0.05 1 58 7 7 THR HG2 H 1.204 0.05 1 59 7 7 THR CA C 65.721 0.3 1 60 7 7 THR CB C 67.842 0.3 1 61 7 7 THR CG2 C 23.108 0.3 1 62 9 9 GLU HA H 4.193 0.05 1 63 9 9 GLU HB3 H 2.285 0.05 1 64 9 9 GLU HG2 H 2.268 0.05 1 65 9 9 GLU HG3 H 2.571 0.05 1 66 9 9 GLU C C 175.962 0.3 1 67 9 9 GLU CA C 58.441 0.3 1 68 9 9 GLU CB C 31.002 0.3 1 69 9 9 GLU CG C 38.520 0.3 1 70 10 10 ARG H H 7.622 0.05 1 71 10 10 ARG HA H 4.496 0.05 1 72 10 10 ARG HB2 H 1.833 0.05 1 73 10 10 ARG HB3 H 2.123 0.05 1 74 10 10 ARG HG2 H 1.627 0.05 1 75 10 10 ARG HG3 H 1.785 0.05 1 76 10 10 ARG HD3 H 3.168 0.05 1 77 10 10 ARG HE H 7.009 0.05 1 78 10 10 ARG C C 176.286 0.3 1 79 10 10 ARG CA C 56.012 0.3 1 80 10 10 ARG CB C 31.053 0.3 1 81 10 10 ARG CG C 27.734 0.3 1 82 10 10 ARG CD C 43.539 0.3 1 83 10 10 ARG N N 116.380 0.3 1 84 10 10 ARG NE N 84.511 0.3 1 85 11 11 ILE H H 7.198 0.05 1 86 11 11 ILE HA H 4.037 0.05 1 87 11 11 ILE HB H 2.223 0.05 1 88 11 11 ILE HG12 H 1.016 0.05 1 89 11 11 ILE HG13 H 2.010 0.05 1 90 11 11 ILE HG2 H 0.925 0.05 1 91 11 11 ILE HD1 H 0.634 0.05 1 92 11 11 ILE C C 176.985 0.3 1 93 11 11 ILE CA C 63.247 0.3 1 94 11 11 ILE CB C 38.136 0.3 1 95 11 11 ILE CG1 C 27.494 0.3 1 96 11 11 ILE CG2 C 16.995 0.3 1 97 11 11 ILE CD1 C 14.203 0.3 1 98 11 11 ILE N N 120.442 0.3 1 99 12 12 GLU H H 9.249 0.05 1 100 12 12 GLU HA H 4.723 0.05 1 101 12 12 GLU HB2 H 1.964 0.05 1 102 12 12 GLU HB3 H 2.205 0.05 1 103 12 12 GLU HG2 H 2.284 0.05 1 104 12 12 GLU HG3 H 2.442 0.05 1 105 12 12 GLU C C 175.569 0.3 1 106 12 12 GLU CA C 55.839 0.3 1 107 12 12 GLU CB C 28.051 0.3 1 108 12 12 GLU CG C 36.169 0.3 1 109 12 12 GLU N N 108.605 0.3 1 110 13 13 LYS H H 7.586 0.05 1 111 13 13 LYS HA H 4.884 0.05 1 112 13 13 LYS HB2 H 1.532 0.05 1 113 13 13 LYS HB3 H 2.220 0.05 1 114 13 13 LYS HG2 H 1.352 0.05 1 115 13 13 LYS HG3 H 1.620 0.05 1 116 13 13 LYS HD2 H 1.761 0.05 1 117 13 13 LYS HD3 H 1.984 0.05 1 118 13 13 LYS HE2 H 2.917 0.05 1 119 13 13 LYS HE3 H 3.065 0.05 1 120 13 13 LYS C C 175.962 0.3 1 121 13 13 LYS CA C 52.609 0.3 1 122 13 13 LYS CB C 36.254 0.3 1 123 13 13 LYS CG C 24.352 0.3 1 124 13 13 LYS CD C 28.197 0.3 1 125 13 13 LYS CE C 42.500 0.3 1 126 13 13 LYS N N 117.544 0.3 1 127 14 14 ASN H H 9.578 0.05 1 128 14 14 ASN HA H 4.538 0.05 1 129 14 14 ASN HB3 H 2.782 0.05 1 130 14 14 ASN HD21 H 7.220 0.05 1 131 14 14 ASN HD22 H 6.635 0.05 1 132 14 14 ASN C C 172.552 0.3 1 133 14 14 ASN CA C 54.013 0.3 1 134 14 14 ASN CB C 39.028 0.3 1 135 14 14 ASN N N 122.717 0.3 1 136 14 14 ASN ND2 N 113.388 0.3 1 137 15 15 PHE H H 7.886 0.05 1 138 15 15 PHE HA H 6.187 0.05 1 139 15 15 PHE HB2 H 3.290 0.05 1 140 15 15 PHE HB3 H 3.445 0.05 1 141 15 15 PHE HD1 H 6.964 0.05 3 142 15 15 PHE HE1 H 7.602 0.05 3 143 15 15 PHE HZ H 7.146 0.05 1 144 15 15 PHE C C 173.220 0.3 1 145 15 15 PHE CA C 57.462 0.3 1 146 15 15 PHE CB C 41.835 0.3 1 147 15 15 PHE CD1 C 131.600 0.3 3 148 15 15 PHE CE1 C 129.777 0.3 3 149 15 15 PHE CZ C 129.944 0.3 1 150 15 15 PHE N N 117.602 0.3 1 151 16 16 VAL H H 9.271 0.05 1 152 16 16 VAL HA H 4.910 0.05 1 153 16 16 VAL HB H 1.880 0.05 1 154 16 16 VAL HG1 H 0.847 0.05 2 155 16 16 VAL HG2 H 0.129 0.05 2 156 16 16 VAL C C 174.220 0.3 1 157 16 16 VAL CA C 58.485 0.3 1 158 16 16 VAL CB C 36.320 0.3 1 159 16 16 VAL CG1 C 20.843 0.3 2 160 16 16 VAL CG2 C 20.950 0.3 2 161 16 16 VAL N N 109.931 0.3 1 162 17 17 ILE H H 8.810 0.05 1 163 17 17 ILE HA H 5.532 0.05 1 164 17 17 ILE HB H 1.613 0.05 1 165 17 17 ILE HG12 H 1.235 0.05 1 166 17 17 ILE HG13 H 1.838 0.05 1 167 17 17 ILE HG2 H 0.750 0.05 1 168 17 17 ILE HD1 H 0.669 0.05 1 169 17 17 ILE C C 176.114 0.3 1 170 17 17 ILE CA C 59.957 0.3 1 171 17 17 ILE CB C 40.984 0.3 1 172 17 17 ILE CG1 C 27.840 0.3 1 173 17 17 ILE CG2 C 18.100 0.3 1 174 17 17 ILE CD1 C 13.370 0.3 1 175 17 17 ILE N N 120.749 0.3 1 176 18 18 THR H H 9.517 0.05 1 177 18 18 THR HA H 5.488 0.05 1 178 18 18 THR HB H 3.912 0.05 1 179 18 18 THR HG2 H 0.707 0.05 1 180 18 18 THR C C 173.942 0.3 1 181 18 18 THR CA C 59.869 0.3 1 182 18 18 THR CB C 70.885 0.3 1 183 18 18 THR CG2 C 20.102 0.3 1 184 18 18 THR N N 119.098 0.3 1 185 19 19 ASP H H 7.674 0.05 1 186 19 19 ASP HA H 5.860 0.05 1 187 19 19 ASP HB2 H 2.612 0.05 1 188 19 19 ASP HB3 H 3.175 0.05 1 189 19 19 ASP C C 175.019 0.3 1 190 19 19 ASP CA C 49.544 0.3 1 191 19 19 ASP CB C 43.739 0.3 1 192 19 19 ASP N N 117.541 0.3 1 193 20 20 PRO HA H 4.452 0.05 1 194 20 20 PRO HB2 H 2.238 0.05 1 195 20 20 PRO HB3 H 2.330 0.05 1 196 20 20 PRO HG2 H 1.669 0.05 1 197 20 20 PRO HG3 H 1.699 0.05 1 198 20 20 PRO HD3 H 3.761 0.05 1 199 20 20 PRO C C 177.584 0.3 1 200 20 20 PRO CA C 63.541 0.3 1 201 20 20 PRO CB C 31.898 0.3 1 202 20 20 PRO CG C 25.832 0.3 1 203 20 20 PRO CD C 50.629 0.3 1 204 21 21 ARG H H 8.939 0.05 1 205 21 21 ARG HA H 4.220 0.05 1 206 21 21 ARG HB2 H 1.941 0.05 1 207 21 21 ARG HB3 H 2.084 0.05 1 208 21 21 ARG HG2 H 1.596 0.05 1 209 21 21 ARG HG3 H 1.722 0.05 1 210 21 21 ARG HD3 H 3.200 0.05 1 211 21 21 ARG HE H 7.972 0.05 1 212 21 21 ARG C C 176.971 0.3 1 213 21 21 ARG CA C 56.858 0.3 1 214 21 21 ARG CB C 29.236 0.3 1 215 21 21 ARG CG C 27.170 0.3 1 216 21 21 ARG CD C 43.050 0.3 1 217 21 21 ARG N N 121.357 0.3 1 218 21 21 ARG NE N 87.024 0.3 1 219 22 22 LEU H H 7.580 0.05 1 220 22 22 LEU HA H 4.757 0.05 1 221 22 22 LEU HB2 H 1.421 0.05 1 222 22 22 LEU HB3 H 1.741 0.05 1 223 22 22 LEU HG H 1.598 0.05 1 224 22 22 LEU HD1 H 0.981 0.05 2 225 22 22 LEU HD2 H 0.914 0.05 2 226 22 22 LEU CA C 51.886 0.3 1 227 22 22 LEU CB C 41.737 0.3 1 228 22 22 LEU CG C 27.000 0.3 1 229 22 22 LEU CD1 C 25.892 0.3 2 230 22 22 LEU CD2 C 22.325 0.3 2 231 22 22 LEU N N 121.626 0.3 1 232 23 23 PRO HA H 4.177 0.05 1 233 23 23 PRO HB2 H 1.855 0.05 1 234 23 23 PRO HB3 H 2.246 0.05 1 235 23 23 PRO HG2 H 1.990 0.05 1 236 23 23 PRO HG3 H 2.132 0.05 1 237 23 23 PRO HD2 H 3.577 0.05 1 238 23 23 PRO HD3 H 3.828 0.05 1 239 23 23 PRO C C 177.496 0.3 1 240 23 23 PRO CA C 64.044 0.3 1 241 23 23 PRO CB C 31.490 0.3 1 242 23 23 PRO CG C 27.752 0.3 1 243 23 23 PRO CD C 50.439 0.3 1 244 24 24 ASP H H 8.996 0.05 1 245 24 24 ASP HA H 4.334 0.05 1 246 24 24 ASP HB2 H 2.269 0.05 1 247 24 24 ASP HB3 H 3.102 0.05 1 248 24 24 ASP C C 175.427 0.3 1 249 24 24 ASP CA C 54.674 0.3 1 250 24 24 ASP CB C 42.080 0.3 1 251 24 24 ASP N N 121.547 0.3 1 252 25 25 ASN H H 8.061 0.05 1 253 25 25 ASN HA H 4.623 0.05 1 254 25 25 ASN HB2 H 2.549 0.05 1 255 25 25 ASN HB3 H 3.391 0.05 1 256 25 25 ASN HD21 H 7.568 0.05 1 257 25 25 ASN CA C 52.560 0.3 1 258 25 25 ASN CB C 37.829 0.3 1 259 25 25 ASN N N 115.343 0.3 1 260 25 25 ASN ND2 N 105.070 0.3 1 261 26 26 PRO HA H 3.931 0.05 1 262 26 26 PRO HB2 H 1.429 0.05 1 263 26 26 PRO HB3 H 1.745 0.05 1 264 26 26 PRO HG3 H 1.924 0.05 1 265 26 26 PRO HD2 H 3.568 0.05 1 266 26 26 PRO HD3 H 4.188 0.05 1 267 26 26 PRO C C 176.948 0.3 1 268 26 26 PRO CA C 62.038 0.3 1 269 26 26 PRO CB C 33.748 0.3 1 270 26 26 PRO CG C 26.660 0.3 1 271 26 26 PRO CD C 49.197 0.3 1 272 27 27 ILE H H 7.862 0.05 1 273 27 27 ILE HA H 3.649 0.05 1 274 27 27 ILE HB H 2.055 0.05 1 275 27 27 ILE HG12 H 0.309 0.05 1 276 27 27 ILE HG13 H 1.943 0.05 1 277 27 27 ILE HG2 H 0.662 0.05 1 278 27 27 ILE HD1 H 0.950 0.05 1 279 27 27 ILE CA C 63.776 0.3 1 280 27 27 ILE CB C 39.487 0.3 1 281 27 27 ILE CG1 C 29.812 0.3 1 282 27 27 ILE CG2 C 18.120 0.3 1 283 27 27 ILE CD1 C 15.332 0.3 1 284 27 27 ILE N N 116.542 0.3 1 285 28 28 ILE HA H 4.713 0.05 1 286 28 28 ILE HB H 2.162 0.05 1 287 28 28 ILE HG12 H 1.190 0.05 1 288 28 28 ILE HG13 H 1.190 0.05 1 289 28 28 ILE HG2 H 1.124 0.05 1 290 28 28 ILE HD1 H 0.705 0.05 1 291 28 28 ILE C C 175.049 0.3 1 292 28 28 ILE CA C 60.293 0.3 1 293 28 28 ILE CB C 40.427 0.3 1 294 28 28 ILE CG1 C 27.339 0.3 1 295 28 28 ILE CG2 C 20.414 0.3 1 296 28 28 ILE CD1 C 15.835 0.3 1 297 29 29 PHE H H 7.577 0.05 1 298 29 29 PHE CA C 58.819 0.3 1 299 29 29 PHE CB C 41.843 0.3 1 300 29 29 PHE N N 120.798 0.3 1 301 30 30 ALA H H 9.110 0.05 1 302 30 30 ALA HA H 3.939 0.05 1 303 30 30 ALA HB H 1.342 0.05 1 304 30 30 ALA CA C 54.566 0.3 1 305 30 30 ALA CB C 17.527 0.3 1 306 30 30 ALA N N 122.840 0.3 1 307 31 31 SER H H 7.996 0.05 1 308 31 31 SER HA H 4.132 0.05 1 309 31 31 SER HB2 H 3.079 0.05 1 310 31 31 SER HB3 H 4.571 0.05 1 311 31 31 SER C C 174.601 0.3 1 312 31 31 SER CA C 56.432 0.3 1 313 31 31 SER CB C 66.099 0.3 1 314 31 31 SER N N 116.080 0.3 1 315 32 32 ASP H H 9.829 0.05 1 316 32 32 ASP HA H 4.498 0.05 1 317 32 32 ASP HB2 H 2.735 0.05 1 318 32 32 ASP HB3 H 2.795 0.05 1 319 32 32 ASP C C 180.124 0.3 1 320 32 32 ASP CA C 57.902 0.3 1 321 32 32 ASP CB C 40.013 0.3 1 322 32 32 ASP N N 122.938 0.3 1 323 33 33 SER H H 8.618 0.05 1 324 33 33 SER HA H 4.215 0.05 1 325 33 33 SER HB2 H 3.692 0.05 1 326 33 33 SER HB3 H 3.907 0.05 1 327 33 33 SER C C 175.787 0.3 1 328 33 33 SER CA C 62.703 0.3 1 329 33 33 SER CB C 62.512 0.3 1 330 33 33 SER N N 115.116 0.3 1 331 34 34 PHE H H 7.996 0.05 1 332 34 34 PHE HA H 4.007 0.05 1 333 34 34 PHE HB2 H 3.055 0.05 1 334 34 34 PHE HB3 H 3.616 0.05 1 335 34 34 PHE HD1 H 7.002 0.05 3 336 34 34 PHE HE1 H 6.776 0.05 3 337 34 34 PHE HZ H 6.969 0.05 1 338 34 34 PHE C C 178.528 0.3 1 339 34 34 PHE CA C 62.327 0.3 1 340 34 34 PHE CB C 39.519 0.3 1 341 34 34 PHE CD1 C 129.040 0.3 3 342 34 34 PHE N N 123.840 0.3 1 343 35 35 LEU H H 8.142 0.05 1 344 35 35 LEU HA H 3.942 0.05 1 345 35 35 LEU HB2 H 1.908 0.05 1 346 35 35 LEU HB3 H 2.076 0.05 1 347 35 35 LEU HG H 2.088 0.05 1 348 35 35 LEU HD1 H 1.027 0.05 2 349 35 35 LEU HD2 H 0.782 0.05 2 350 35 35 LEU C C 178.710 0.3 1 351 35 35 LEU CA C 58.428 0.3 1 352 35 35 LEU CB C 39.495 0.3 1 353 35 35 LEU CG C 26.590 0.3 1 354 35 35 LEU CD1 C 26.711 0.3 2 355 35 35 LEU CD2 C 22.397 0.3 2 356 35 35 LEU N N 121.838 0.3 1 357 36 36 GLN H H 7.978 0.05 1 358 36 36 GLN HA H 3.902 0.05 1 359 36 36 GLN HB3 H 2.186 0.05 1 360 36 36 GLN HG2 H 2.383 0.05 1 361 36 36 GLN HG3 H 2.464 0.05 1 362 36 36 GLN HE21 H 7.506 0.05 1 363 36 36 GLN HE22 H 6.829 0.05 1 364 36 36 GLN C C 178.510 0.3 1 365 36 36 GLN CA C 58.566 0.3 1 366 36 36 GLN CB C 28.356 0.3 1 367 36 36 GLN CG C 33.846 0.3 1 368 36 36 GLN N N 118.671 0.3 1 369 36 36 GLN NE2 N 112.220 0.3 1 370 37 37 LEU H H 8.227 0.05 1 371 37 37 LEU HA H 3.838 0.05 1 372 37 37 LEU HB2 H 1.443 0.05 1 373 37 37 LEU HB3 H 1.583 0.05 1 374 37 37 LEU HG H 0.504 0.05 1 375 37 37 LEU HD1 H 0.389 0.05 2 376 37 37 LEU HD2 H 0.054 0.05 2 377 37 37 LEU C C 177.222 0.3 1 378 37 37 LEU CA C 57.531 0.3 1 379 37 37 LEU CB C 41.527 0.3 1 380 37 37 LEU CG C 27.198 0.3 1 381 37 37 LEU CD1 C 24.227 0.3 2 382 37 37 LEU CD2 C 21.447 0.3 2 383 37 37 LEU N N 119.765 0.3 1 384 38 38 THR H H 7.568 0.05 1 385 38 38 THR HA H 3.648 0.05 1 386 38 38 THR HB H 4.380 0.05 1 387 38 38 THR HG2 H 0.533 0.05 1 388 38 38 THR C C 174.044 0.3 1 389 38 38 THR CA C 64.355 0.3 1 390 38 38 THR CB C 69.454 0.3 1 391 38 38 THR CG2 C 21.579 0.3 1 392 38 38 THR N N 128.849 0.3 1 393 39 39 GLU H H 7.803 0.05 1 394 39 39 GLU HA H 3.849 0.05 1 395 39 39 GLU HB3 H 2.605 0.05 1 396 39 39 GLU HG2 H 2.071 0.05 1 397 39 39 GLU HG3 H 2.242 0.05 1 398 39 39 GLU C C 174.941 0.3 1 399 39 39 GLU CA C 57.687 0.3 1 400 39 39 GLU CB C 27.420 0.3 1 401 39 39 GLU CG C 34.979 0.3 1 402 39 39 GLU N N 112.657 0.3 1 403 40 40 TYR H H 7.166 0.05 1 404 40 40 TYR HA H 4.463 0.05 1 405 40 40 TYR HB2 H 2.395 0.05 1 406 40 40 TYR HB3 H 3.053 0.05 1 407 40 40 TYR HD1 H 7.023 0.05 3 408 40 40 TYR HE1 H 6.687 0.05 3 409 40 40 TYR C C 174.909 0.3 1 410 40 40 TYR CA C 58.794 0.3 1 411 40 40 TYR CB C 41.740 0.3 1 412 40 40 TYR CD1 C 133.130 0.3 3 413 40 40 TYR CE1 C 116.900 0.3 3 414 40 40 TYR N N 117.471 0.3 1 415 41 41 SER H H 8.925 0.05 1 416 41 41 SER HA H 4.702 0.05 1 417 41 41 SER HB2 H 3.906 0.05 1 418 41 41 SER HB3 H 4.122 0.05 1 419 41 41 SER C C 175.390 0.3 1 420 41 41 SER CA C 56.380 0.3 1 421 41 41 SER CB C 65.801 0.3 1 422 41 41 SER N N 114.496 0.3 1 423 42 42 ARG HA H 3.447 0.05 1 424 42 42 ARG HB3 H 1.209 0.05 1 425 42 42 ARG C C 177.785 0.3 1 426 42 42 ARG CA C 59.990 0.3 1 427 43 43 GLU H H 8.826 0.05 1 428 43 43 GLU HA H 3.870 0.05 1 429 43 43 GLU HB3 H 1.962 0.05 1 430 43 43 GLU HG2 H 2.191 0.05 1 431 43 43 GLU HG3 H 2.352 0.05 1 432 43 43 GLU C C 178.334 0.3 1 433 43 43 GLU CA C 59.348 0.3 1 434 43 43 GLU CB C 28.567 0.3 1 435 43 43 GLU CG C 36.677 0.3 1 436 43 43 GLU N N 115.427 0.3 1 437 44 44 GLU H H 7.477 0.05 1 438 44 44 GLU HA H 4.093 0.05 1 439 44 44 GLU HB3 H 1.984 0.05 1 440 44 44 GLU HG2 H 2.286 0.05 1 441 44 44 GLU HG3 H 2.446 0.05 1 442 44 44 GLU C C 177.205 0.3 1 443 44 44 GLU CA C 57.502 0.3 1 444 44 44 GLU CB C 31.712 0.3 1 445 44 44 GLU CG C 37.972 0.3 1 446 44 44 GLU N N 116.044 0.3 1 447 45 45 ILE H H 7.055 0.05 1 448 45 45 ILE HA H 4.090 0.05 1 449 45 45 ILE HB H 1.891 0.05 1 450 45 45 ILE HG12 H 1.258 0.05 1 451 45 45 ILE HG13 H 1.356 0.05 1 452 45 45 ILE HG2 H -0.009 0.05 1 453 45 45 ILE HD1 H 0.895 0.05 1 454 45 45 ILE C C 174.652 0.3 1 455 45 45 ILE CA C 60.975 0.3 1 456 45 45 ILE CB C 39.355 0.3 1 457 45 45 ILE CG1 C 25.324 0.3 1 458 45 45 ILE CG2 C 19.701 0.3 1 459 45 45 ILE CD1 C 15.839 0.3 1 460 45 45 ILE N N 109.202 0.3 1 461 46 46 LEU H H 7.705 0.05 1 462 46 46 LEU HA H 3.949 0.05 1 463 46 46 LEU HB2 H 1.569 0.05 1 464 46 46 LEU HB3 H 1.673 0.05 1 465 46 46 LEU C C 178.636 0.3 1 466 46 46 LEU CA C 56.914 0.3 1 467 46 46 LEU CB C 41.311 0.3 1 468 46 46 LEU N N 122.597 0.3 1 469 47 47 GLY H H 9.167 0.05 1 470 47 47 GLY HA2 H 3.568 0.05 1 471 47 47 GLY HA3 H 4.269 0.05 1 472 47 47 GLY C C 173.867 0.3 1 473 47 47 GLY CA C 45.941 0.3 1 474 47 47 GLY N N 111.948 0.3 1 475 48 48 ARG H H 8.000 0.05 1 476 48 48 ARG HA H 4.701 0.05 1 477 48 48 ARG HB2 H 1.847 0.05 1 478 48 48 ARG HB3 H 1.943 0.05 1 479 48 48 ARG HG3 H 1.477 0.05 1 480 48 48 ARG HD2 H 2.780 0.05 1 481 48 48 ARG HD3 H 3.000 0.05 1 482 48 48 ARG HE H 6.942 0.05 1 483 48 48 ARG C C 175.380 0.3 1 484 48 48 ARG CA C 54.624 0.3 1 485 48 48 ARG CB C 32.681 0.3 1 486 48 48 ARG CG C 26.907 0.3 1 487 48 48 ARG CD C 44.028 0.3 1 488 48 48 ARG N N 119.235 0.3 1 489 48 48 ARG NE N 85.018 0.3 1 490 49 49 ASN H H 8.747 0.05 1 491 49 49 ASN HA H 4.389 0.05 1 492 49 49 ASN HB2 H 2.439 0.05 1 493 49 49 ASN HB3 H 2.993 0.05 1 494 49 49 ASN C C 176.136 0.3 1 495 49 49 ASN CA C 54.023 0.3 1 496 49 49 ASN CB C 41.099 0.3 1 497 49 49 ASN N N 121.189 0.3 1 498 50 50 CYS H H 7.985 0.05 1 499 50 50 CYS HA H 3.198 0.05 1 500 50 50 CYS HB2 H 1.170 0.05 1 501 50 50 CYS HB3 H 1.289 0.05 1 502 50 50 CYS C C 173.644 0.3 1 503 50 50 CYS CA C 61.295 0.3 1 504 50 50 CYS CB C 25.501 0.3 1 505 50 50 CYS N N 121.476 0.3 1 506 51 51 ARG H H 8.656 0.05 1 507 51 51 ARG HA H 3.983 0.05 1 508 51 51 ARG HB2 H 1.714 0.05 1 509 51 51 ARG HB3 H 1.932 0.05 1 510 51 51 ARG HG2 H 1.026 0.05 1 511 51 51 ARG HG3 H 1.455 0.05 1 512 51 51 ARG HD2 H 2.883 0.05 1 513 51 51 ARG HD3 H 3.378 0.05 1 514 51 51 ARG HE H 8.923 0.05 1 515 51 51 ARG C C 176.670 0.3 1 516 51 51 ARG CA C 58.438 0.3 1 517 51 51 ARG CB C 29.692 0.3 1 518 51 51 ARG CG C 25.649 0.3 1 519 51 51 ARG CD C 42.814 0.3 1 520 51 51 ARG N N 118.103 0.3 1 521 51 51 ARG NE N 81.516 0.3 1 522 52 52 PHE H H 6.722 0.05 1 523 52 52 PHE HA H 4.527 0.05 1 524 52 52 PHE HB2 H 2.954 0.05 1 525 52 52 PHE HB3 H 3.354 0.05 1 526 52 52 PHE HD1 H 7.099 0.05 3 527 52 52 PHE HE1 H 6.781 0.05 3 528 52 52 PHE HZ H 6.780 0.05 1 529 52 52 PHE C C 176.080 0.3 1 530 52 52 PHE CA C 58.742 0.3 1 531 52 52 PHE CB C 37.608 0.3 1 532 52 52 PHE CD1 C 132.463 0.3 3 533 52 52 PHE CE1 C 130.700 0.3 3 534 52 52 PHE N N 118.559 0.3 1 535 53 53 LEU H H 6.938 0.05 1 536 53 53 LEU HA H 4.401 0.05 1 537 53 53 LEU HB2 H 1.310 0.05 1 538 53 53 LEU HB3 H 1.336 0.05 1 539 53 53 LEU HG H 1.015 0.05 1 540 53 53 LEU HD1 H 1.076 0.05 2 541 53 53 LEU HD2 H 0.722 0.05 2 542 53 53 LEU C C 176.405 0.3 1 543 53 53 LEU CA C 55.906 0.3 1 544 53 53 LEU CB C 43.107 0.3 1 545 53 53 LEU CG C 26.573 0.3 1 546 53 53 LEU CD1 C 23.471 0.3 2 547 53 53 LEU CD2 C 25.894 0.3 2 548 53 53 LEU N N 121.878 0.3 1 549 54 54 GLN H H 7.505 0.05 1 550 54 54 GLN HA H 4.317 0.05 1 551 54 54 GLN HB3 H 2.060 0.05 1 552 54 54 GLN HG3 H 2.196 0.05 1 553 54 54 GLN HE21 H 8.400 0.05 1 554 54 54 GLN HE22 H 7.964 0.05 1 555 54 54 GLN C C 175.224 0.3 1 556 54 54 GLN CA C 55.356 0.3 1 557 54 54 GLN CB C 27.802 0.3 1 558 54 54 GLN CG C 34.095 0.3 1 559 54 54 GLN N N 117.231 0.3 1 560 54 54 GLN NE2 N 111.172 0.3 1 561 55 55 GLY H H 8.485 0.05 1 562 55 55 GLY HA2 H 3.073 0.05 1 563 55 55 GLY HA3 H 4.089 0.05 1 564 55 55 GLY CA C 46.098 0.3 1 565 55 55 GLY N N 107.545 0.3 1 566 56 56 PRO HA H 4.219 0.05 1 567 56 56 PRO HB2 H 1.911 0.05 1 568 56 56 PRO HB3 H 2.404 0.05 1 569 56 56 PRO HG2 H 1.904 0.05 1 570 56 56 PRO HG3 H 2.055 0.05 1 571 56 56 PRO HD2 H 2.869 0.05 1 572 56 56 PRO HD3 H 3.230 0.05 1 573 56 56 PRO C C 178.294 0.3 1 574 56 56 PRO CA C 66.345 0.3 1 575 56 56 PRO CB C 32.736 0.3 1 576 56 56 PRO CG C 26.969 0.3 1 577 56 56 PRO CD C 49.620 0.3 1 578 57 57 GLU H H 8.249 0.05 1 579 57 57 GLU HA H 4.420 0.05 1 580 57 57 GLU HB2 H 1.776 0.05 1 581 57 57 GLU HB3 H 2.343 0.05 1 582 57 57 GLU HG3 H 2.247 0.05 1 583 57 57 GLU C C 175.946 0.3 1 584 57 57 GLU CA C 56.213 0.3 1 585 57 57 GLU CB C 30.290 0.3 1 586 57 57 GLU CG C 37.636 0.3 1 587 57 57 GLU N N 112.242 0.3 1 588 58 58 THR H H 8.070 0.05 1 589 58 58 THR HA H 3.753 0.05 1 590 58 58 THR HB H 4.158 0.05 1 591 58 58 THR HG2 H 1.229 0.05 1 592 58 58 THR C C 174.067 0.3 1 593 58 58 THR CA C 65.201 0.3 1 594 58 58 THR CB C 68.787 0.3 1 595 58 58 THR CG2 C 23.922 0.3 1 596 58 58 THR N N 118.217 0.3 1 597 59 59 ASP H H 8.899 0.05 1 598 59 59 ASP HA H 4.593 0.05 1 599 59 59 ASP HB2 H 2.834 0.05 1 600 59 59 ASP HB3 H 3.078 0.05 1 601 59 59 ASP C C 176.997 0.3 1 602 59 59 ASP CA C 54.829 0.3 1 603 59 59 ASP CB C 41.995 0.3 1 604 59 59 ASP N N 129.381 0.3 1 605 60 60 ARG H H 9.172 0.05 1 606 60 60 ARG HA H 3.853 0.05 1 607 60 60 ARG HB3 H 1.972 0.05 1 608 60 60 ARG HG3 H 1.908 0.05 1 609 60 60 ARG HD2 H 3.075 0.05 1 610 60 60 ARG HD3 H 3.251 0.05 1 611 60 60 ARG HE H 7.203 0.05 1 612 60 60 ARG C C 179.448 0.3 1 613 60 60 ARG CA C 57.626 0.3 1 614 60 60 ARG CB C 28.290 0.3 1 615 60 60 ARG CG C 25.701 0.3 1 616 60 60 ARG CD C 41.843 0.3 1 617 60 60 ARG N N 128.367 0.3 1 618 60 60 ARG NE N 83.177 0.3 1 619 61 61 ALA H H 8.786 0.05 1 620 61 61 ALA HA H 4.222 0.05 1 621 61 61 ALA HB H 1.571 0.05 1 622 61 61 ALA C C 181.016 0.3 1 623 61 61 ALA CA C 55.139 0.3 1 624 61 61 ALA CB C 17.700 0.3 1 625 61 61 ALA N N 123.797 0.3 1 626 62 62 THR H H 7.797 0.05 1 627 62 62 THR HA H 3.908 0.05 1 628 62 62 THR HB H 4.376 0.05 1 629 62 62 THR HG2 H 1.372 0.05 1 630 62 62 THR C C 176.175 0.3 1 631 62 62 THR CA C 66.978 0.3 1 632 62 62 THR CB C 67.469 0.3 1 633 62 62 THR CG2 C 23.787 0.3 1 634 62 62 THR N N 117.797 0.3 1 635 63 63 VAL H H 7.475 0.05 1 636 63 63 VAL HA H 3.283 0.05 1 637 63 63 VAL HB H 2.060 0.05 1 638 63 63 VAL HG1 H 1.103 0.05 2 639 63 63 VAL HG2 H 0.858 0.05 2 640 63 63 VAL C C 177.874 0.3 1 641 63 63 VAL CA C 67.703 0.3 1 642 63 63 VAL CB C 31.521 0.3 1 643 63 63 VAL CG1 C 22.672 0.3 2 644 63 63 VAL CG2 C 23.355 0.3 2 645 63 63 VAL N N 121.817 0.3 1 646 64 64 ARG H H 7.818 0.05 1 647 64 64 ARG HA H 4.214 0.05 1 648 64 64 ARG HB3 H 1.966 0.05 1 649 64 64 ARG HG3 H 1.709 0.05 1 650 64 64 ARG HD3 H 3.252 0.05 1 651 64 64 ARG HE H 7.708 0.05 1 652 64 64 ARG C C 177.530 0.3 1 653 64 64 ARG CA C 58.415 0.3 1 654 64 64 ARG CB C 29.031 0.3 1 655 64 64 ARG CG C 26.988 0.3 1 656 64 64 ARG CD C 42.814 0.3 1 657 64 64 ARG N N 119.817 0.3 1 658 64 64 ARG NE N 85.314 0.3 1 659 65 65 LYS H H 7.407 0.05 1 660 65 65 LYS HA H 4.151 0.05 1 661 65 65 LYS HB2 H 1.874 0.05 1 662 65 65 LYS HB3 H 2.167 0.05 1 663 65 65 LYS HG2 H 1.479 0.05 1 664 65 65 LYS HG3 H 1.760 0.05 1 665 65 65 LYS HD3 H 1.731 0.05 1 666 65 65 LYS HE3 H 2.997 0.05 1 667 65 65 LYS C C 180.113 0.3 1 668 65 65 LYS CA C 59.621 0.3 1 669 65 65 LYS CB C 32.410 0.3 1 670 65 65 LYS CG C 25.481 0.3 1 671 65 65 LYS CD C 29.749 0.3 1 672 65 65 LYS CE C 42.077 0.3 1 673 65 65 LYS N N 118.144 0.3 1 674 66 66 ILE H H 7.595 0.05 1 675 66 66 ILE HA H 3.521 0.05 1 676 66 66 ILE HB H 2.037 0.05 1 677 66 66 ILE HG12 H 0.482 0.05 1 678 66 66 ILE HG13 H 1.949 0.05 1 679 66 66 ILE HG2 H 0.671 0.05 1 680 66 66 ILE HD1 H 0.456 0.05 1 681 66 66 ILE C C 176.474 0.3 1 682 66 66 ILE CA C 65.733 0.3 1 683 66 66 ILE CB C 38.029 0.3 1 684 66 66 ILE CG1 C 27.600 0.3 1 685 66 66 ILE CG2 C 18.161 0.3 1 686 66 66 ILE CD1 C 14.391 0.3 1 687 66 66 ILE N N 119.338 0.3 1 688 67 67 ARG H H 7.968 0.05 1 689 67 67 ARG HA H 3.796 0.05 1 690 67 67 ARG HB2 H 1.947 0.05 1 691 67 67 ARG HB3 H 2.158 0.05 1 692 67 67 ARG HG3 H 1.715 0.05 1 693 67 67 ARG HD2 H 3.246 0.05 1 694 67 67 ARG HD3 H 3.359 0.05 1 695 67 67 ARG HE H 7.730 0.05 1 696 67 67 ARG C C 177.799 0.3 1 697 67 67 ARG CA C 59.213 0.3 1 698 67 67 ARG CB C 31.054 0.3 1 699 67 67 ARG CG C 26.517 0.3 1 700 67 67 ARG CD C 43.658 0.3 1 701 67 67 ARG N N 120.675 0.3 1 702 67 67 ARG NE N 86.184 0.3 1 703 68 68 ASP H H 8.626 0.05 1 704 68 68 ASP HA H 4.292 0.05 1 705 68 68 ASP HB2 H 2.593 0.05 1 706 68 68 ASP HB3 H 2.670 0.05 1 707 68 68 ASP C C 177.924 0.3 1 708 68 68 ASP CA C 57.366 0.3 1 709 68 68 ASP CB C 40.361 0.3 1 710 68 68 ASP N N 117.370 0.3 1 711 69 69 ALA H H 7.418 0.05 1 712 69 69 ALA HA H 4.078 0.05 1 713 69 69 ALA HB H 1.306 0.05 1 714 69 69 ALA C C 179.461 0.3 1 715 69 69 ALA CA C 54.981 0.3 1 716 69 69 ALA CB C 18.127 0.3 1 717 69 69 ALA N N 123.010 0.3 1 718 70 70 ILE H H 7.923 0.05 1 719 70 70 ILE HA H 3.434 0.05 1 720 70 70 ILE HB H 1.815 0.05 1 721 70 70 ILE HG12 H -0.177 0.05 1 722 70 70 ILE HG13 H 1.528 0.05 1 723 70 70 ILE HG2 H 0.607 0.05 1 724 70 70 ILE HD1 H 0.801 0.05 1 725 70 70 ILE C C 180.615 0.3 1 726 70 70 ILE CA C 65.054 0.3 1 727 70 70 ILE CB C 38.093 0.3 1 728 70 70 ILE CG1 C 30.341 0.3 1 729 70 70 ILE CG2 C 17.482 0.3 1 730 70 70 ILE CD1 C 16.972 0.3 1 731 70 70 ILE N N 118.782 0.3 1 732 71 71 ASP H H 8.583 0.05 1 733 71 71 ASP HA H 4.423 0.05 1 734 71 71 ASP HB2 H 2.723 0.05 1 735 71 71 ASP HB3 H 2.792 0.05 1 736 71 71 ASP C C 178.052 0.3 1 737 71 71 ASP CA C 57.464 0.3 1 738 71 71 ASP CB C 39.957 0.3 1 739 71 71 ASP N N 122.054 0.3 1 740 72 72 ASN H H 8.059 0.05 1 741 72 72 ASN HA H 4.752 0.05 1 742 72 72 ASN HB2 H 2.728 0.05 1 743 72 72 ASN HB3 H 2.828 0.05 1 744 72 72 ASN HD21 H 7.570 0.05 1 745 72 72 ASN HD22 H 7.017 0.05 1 746 72 72 ASN C C 173.276 0.3 1 747 72 72 ASN CA C 53.472 0.3 1 748 72 72 ASN CB C 39.219 0.3 1 749 72 72 ASN N N 115.698 0.3 1 750 72 72 ASN ND2 N 114.482 0.3 1 751 73 73 GLN H H 8.236 0.05 1 752 73 73 GLN HA H 3.827 0.05 1 753 73 73 GLN HB2 H 1.862 0.05 1 754 73 73 GLN HB3 H 2.519 0.05 1 755 73 73 GLN HG2 H 2.368 0.05 1 756 73 73 GLN HG3 H 2.569 0.05 1 757 73 73 GLN HE21 H 7.896 0.05 1 758 73 73 GLN HE22 H 6.982 0.05 1 759 73 73 GLN C C 173.599 0.3 1 760 73 73 GLN CA C 56.979 0.3 1 761 73 73 GLN CB C 26.269 0.3 1 762 73 73 GLN CG C 34.477 0.3 1 763 73 73 GLN N N 118.194 0.3 1 764 73 73 GLN NE2 N 112.050 0.3 1 765 74 74 THR H H 8.703 0.05 1 766 74 74 THR HA H 4.778 0.05 1 767 74 74 THR HB H 4.137 0.05 1 768 74 74 THR HG2 H 1.223 0.05 1 769 74 74 THR C C 171.457 0.3 1 770 74 74 THR CA C 59.142 0.3 1 771 74 74 THR CB C 71.328 0.3 1 772 74 74 THR CG2 C 19.752 0.3 1 773 74 74 THR N N 112.821 0.3 1 774 75 75 GLU H H 7.831 0.05 1 775 75 75 GLU HA H 4.819 0.05 1 776 75 75 GLU HB2 H 2.070 0.05 1 777 75 75 GLU HB3 H 2.237 0.05 1 778 75 75 GLU HG3 H 2.319 0.05 1 779 75 75 GLU C C 176.437 0.3 1 780 75 75 GLU CA C 54.598 0.3 1 781 75 75 GLU CB C 32.689 0.3 1 782 75 75 GLU CG C 35.820 0.3 1 783 75 75 GLU N N 114.721 0.3 1 784 76 76 VAL H H 7.877 0.05 1 785 76 76 VAL HA H 4.420 0.05 1 786 76 76 VAL HB H 1.975 0.05 1 787 76 76 VAL HG1 H 0.961 0.05 2 788 76 76 VAL HG2 H 0.611 0.05 2 789 76 76 VAL C C 171.872 0.3 1 790 76 76 VAL CA C 61.587 0.3 1 791 76 76 VAL CB C 34.760 0.3 1 792 76 76 VAL CG1 C 22.719 0.3 2 793 76 76 VAL CG2 C 19.707 0.3 2 794 76 76 VAL N N 118.330 0.3 1 795 77 77 THR H H 8.180 0.05 1 796 77 77 THR HA H 5.686 0.05 1 797 77 77 THR HB H 3.951 0.05 1 798 77 77 THR HG2 H 1.252 0.05 1 799 77 77 THR C C 174.342 0.3 1 800 77 77 THR CA C 61.558 0.3 1 801 77 77 THR CB C 70.921 0.3 1 802 77 77 THR CG2 C 23.579 0.3 1 803 77 77 THR N N 123.716 0.3 1 804 78 78 VAL H H 9.252 0.05 1 805 78 78 VAL HA H 4.914 0.05 1 806 78 78 VAL HB H 2.250 0.05 1 807 78 78 VAL HG1 H 0.981 0.05 2 808 78 78 VAL HG2 H 0.782 0.05 2 809 78 78 VAL C C 173.143 0.3 1 810 78 78 VAL CA C 58.837 0.3 1 811 78 78 VAL CB C 37.139 0.3 1 812 78 78 VAL CG1 C 22.865 0.3 2 813 78 78 VAL CG2 C 19.262 0.3 2 814 78 78 VAL N N 118.819 0.3 1 815 79 79 GLN H H 8.618 0.05 1 816 79 79 GLN HA H 6.066 0.05 1 817 79 79 GLN HB2 H 1.974 0.05 1 818 79 79 GLN HB3 H 2.293 0.05 1 819 79 79 GLN HG2 H 2.187 0.05 1 820 79 79 GLN HG3 H 2.425 0.05 1 821 79 79 GLN HE21 H 7.478 0.05 1 822 79 79 GLN HE22 H 7.440 0.05 1 823 79 79 GLN C C 175.589 0.3 1 824 79 79 GLN CA C 54.796 0.3 1 825 79 79 GLN CB C 32.615 0.3 1 826 79 79 GLN CG C 36.688 0.3 1 827 79 79 GLN N N 117.427 0.3 1 828 79 79 GLN NE2 N 113.565 0.3 1 829 80 80 LEU H H 9.398 0.05 1 830 80 80 LEU HA H 4.840 0.05 1 831 80 80 LEU HB2 H 1.588 0.05 1 832 80 80 LEU HB3 H 1.797 0.05 1 833 80 80 LEU HG H 1.394 0.05 1 834 80 80 LEU HD1 H 0.810 0.05 2 835 80 80 LEU HD2 H 0.536 0.05 2 836 80 80 LEU C C 173.017 0.3 1 837 80 80 LEU CA C 55.110 0.3 1 838 80 80 LEU CB C 44.557 0.3 1 839 80 80 LEU CG C 27.097 0.3 1 840 80 80 LEU CD1 C 24.259 0.3 2 841 80 80 LEU CD2 C 27.207 0.3 2 842 80 80 LEU N N 124.065 0.3 1 843 81 81 ILE H H 8.025 0.05 1 844 81 81 ILE HA H 3.455 0.05 1 845 81 81 ILE HB H 0.806 0.05 1 846 81 81 ILE HG12 H -1.027 0.05 1 847 81 81 ILE HG13 H -0.096 0.05 1 848 81 81 ILE HG2 H 0.064 0.05 1 849 81 81 ILE HD1 H 0.233 0.05 1 850 81 81 ILE C C 176.133 0.3 1 851 81 81 ILE CA C 61.207 0.3 1 852 81 81 ILE CB C 37.572 0.3 1 853 81 81 ILE CG1 C 27.037 0.3 1 854 81 81 ILE CG2 C 17.228 0.3 1 855 81 81 ILE CD1 C 12.739 0.3 1 856 81 81 ILE N N 121.890 0.3 1 857 82 82 ASN H H 8.727 0.05 1 858 82 82 ASN HA H 4.907 0.05 1 859 82 82 ASN HB2 H 1.344 0.05 1 860 82 82 ASN HB3 H 2.426 0.05 1 861 82 82 ASN C C 169.949 0.3 1 862 82 82 ASN CA C 50.493 0.3 1 863 82 82 ASN CB C 47.080 0.3 1 864 82 82 ASN N N 106.881 0.3 1 865 83 83 TYR H H 8.902 0.05 1 866 83 83 TYR HA H 5.407 0.05 1 867 83 83 TYR HB2 H 2.487 0.05 1 868 83 83 TYR HB3 H 2.665 0.05 1 869 83 83 TYR HD1 H 6.823 0.05 3 870 83 83 TYR HE1 H 6.444 0.05 3 871 83 83 TYR C C 177.475 0.3 1 872 83 83 TYR CA C 56.750 0.3 1 873 83 83 TYR CB C 42.741 0.3 1 874 83 83 TYR CD1 C 132.300 0.3 3 875 83 83 TYR CE1 C 117.200 0.3 3 876 83 83 TYR N N 114.927 0.3 1 877 84 84 THR H H 9.207 0.05 1 878 84 84 THR HA H 4.552 0.05 1 879 84 84 THR HB H 4.398 0.05 1 880 84 84 THR HG2 H 1.416 0.05 1 881 84 84 THR C C 176.544 0.3 1 882 84 84 THR CA C 60.220 0.3 1 883 84 84 THR CB C 71.210 0.3 1 884 84 84 THR CG2 C 23.089 0.3 1 885 84 84 THR N N 112.606 0.3 1 886 85 85 LYS H H 8.801 0.05 1 887 85 85 LYS HA H 3.791 0.05 1 888 85 85 LYS HB2 H 0.094 0.05 1 889 85 85 LYS HB3 H 1.285 0.05 1 890 85 85 LYS HG2 H 0.980 0.05 1 891 85 85 LYS HG3 H 1.008 0.05 1 892 85 85 LYS HD2 H 1.291 0.05 1 893 85 85 LYS HD3 H 1.339 0.05 1 894 85 85 LYS HE3 H 2.799 0.05 1 895 85 85 LYS C C 177.591 0.3 1 896 85 85 LYS CA C 60.216 0.3 1 897 85 85 LYS CB C 32.914 0.3 1 898 85 85 LYS CG C 25.068 0.3 1 899 85 85 LYS CD C 29.606 0.3 1 900 85 85 LYS CE C 42.032 0.3 1 901 85 85 LYS N N 121.924 0.3 1 902 86 86 SER H H 7.527 0.05 1 903 86 86 SER HA H 4.308 0.05 1 904 86 86 SER HB2 H 3.786 0.05 1 905 86 86 SER HB3 H 4.075 0.05 1 906 86 86 SER C C 175.155 0.3 1 907 86 86 SER CA C 58.816 0.3 1 908 86 86 SER CB C 62.839 0.3 1 909 86 86 SER N N 108.150 0.3 1 910 87 87 GLY H H 8.230 0.05 1 911 87 87 GLY HA2 H 3.702 0.05 1 912 87 87 GLY HA3 H 4.352 0.05 1 913 87 87 GLY C C 174.333 0.3 1 914 87 87 GLY CA C 45.408 0.3 1 915 87 87 GLY N N 111.152 0.3 1 916 88 88 LYS H H 7.510 0.05 1 917 88 88 LYS HA H 4.283 0.05 1 918 88 88 LYS HB3 H 1.870 0.05 1 919 88 88 LYS HG2 H 1.347 0.05 1 920 88 88 LYS HG3 H 1.491 0.05 1 921 88 88 LYS HD3 H 1.650 0.05 1 922 88 88 LYS HE3 H 2.941 0.05 1 923 88 88 LYS C C 175.927 0.3 1 924 88 88 LYS CA C 56.894 0.3 1 925 88 88 LYS CB C 32.081 0.3 1 926 88 88 LYS CG C 24.589 0.3 1 927 88 88 LYS CD C 29.272 0.3 1 928 88 88 LYS CE C 42.446 0.3 1 929 88 88 LYS N N 121.757 0.3 1 930 89 89 LYS H H 8.367 0.05 1 931 89 89 LYS HA H 4.396 0.05 1 932 89 89 LYS HB3 H 1.349 0.05 1 933 89 89 LYS HG2 H 0.643 0.05 1 934 89 89 LYS HG3 H 0.916 0.05 1 935 89 89 LYS HD2 H 1.329 0.05 1 936 89 89 LYS HD3 H 1.528 0.05 1 937 89 89 LYS HE2 H 2.782 0.05 1 938 89 89 LYS HE3 H 2.883 0.05 1 939 89 89 LYS C C 176.634 0.3 1 940 89 89 LYS CA C 55.352 0.3 1 941 89 89 LYS CB C 34.139 0.3 1 942 89 89 LYS CG C 24.788 0.3 1 943 89 89 LYS CD C 29.241 0.3 1 944 89 89 LYS CE C 41.499 0.3 1 945 89 89 LYS N N 125.262 0.3 1 946 90 90 PHE H H 8.730 0.05 1 947 90 90 PHE HA H 4.882 0.05 1 948 90 90 PHE HB2 H 3.016 0.05 1 949 90 90 PHE HB3 H 3.102 0.05 1 950 90 90 PHE HD1 H 7.034 0.05 3 951 90 90 PHE HE1 H 6.794 0.05 3 952 90 90 PHE HZ H 6.807 0.05 1 953 90 90 PHE C C 173.588 0.3 1 954 90 90 PHE CA C 56.239 0.3 1 955 90 90 PHE CB C 41.094 0.3 1 956 90 90 PHE CD1 C 133.400 0.3 3 957 90 90 PHE CE1 C 129.200 0.3 3 958 90 90 PHE CZ C 129.000 0.3 1 959 90 90 PHE N N 119.724 0.3 1 960 91 91 TRP H H 8.428 0.05 1 961 91 91 TRP HA H 4.058 0.05 1 962 91 91 TRP HB2 H 2.466 0.05 1 963 91 91 TRP HB3 H 3.350 0.05 1 964 91 91 TRP HD1 H 6.776 0.05 1 965 91 91 TRP HE1 H 10.143 0.05 1 966 91 91 TRP HE3 H 7.212 0.05 1 967 91 91 TRP HZ2 H 7.557 0.05 1 968 91 91 TRP HZ3 H 6.714 0.05 1 969 91 91 TRP HH2 H 7.236 0.05 1 970 91 91 TRP C C 174.634 0.3 1 971 91 91 TRP CA C 58.920 0.3 1 972 91 91 TRP CB C 29.337 0.3 1 973 91 91 TRP CD1 C 124.943 0.3 1 974 91 91 TRP CE3 C 119.594 0.3 1 975 91 91 TRP CZ2 C 115.320 0.3 1 976 91 91 TRP CZ3 C 120.332 0.3 1 977 91 91 TRP CH2 C 124.446 0.3 1 978 91 91 TRP N N 121.260 0.3 1 979 91 91 TRP NE1 N 128.095 0.3 1 980 92 92 ASN H H 8.904 0.05 1 981 92 92 ASN HA H 5.062 0.05 1 982 92 92 ASN HB2 H 2.266 0.05 1 983 92 92 ASN HB3 H 3.198 0.05 1 984 92 92 ASN HD21 H 7.202 0.05 1 985 92 92 ASN HD22 H 5.473 0.05 1 986 92 92 ASN C C 175.106 0.3 1 987 92 92 ASN CA C 51.257 0.3 1 988 92 92 ASN CB C 40.326 0.3 1 989 92 92 ASN N N 122.318 0.3 1 990 92 92 ASN ND2 N 127.280 0.3 1 991 93 93 LEU H H 8.781 0.05 1 992 93 93 LEU HA H 4.771 0.05 1 993 93 93 LEU HB2 H 1.377 0.05 1 994 93 93 LEU HB3 H 2.355 0.05 1 995 93 93 LEU HG H 1.532 0.05 1 996 93 93 LEU HD1 H 0.808 0.05 2 997 93 93 LEU HD2 H 0.757 0.05 2 998 93 93 LEU C C 171.602 0.3 1 999 93 93 LEU CA C 56.073 0.3 1 1000 93 93 LEU CB C 41.487 0.3 1 1001 93 93 LEU CG C 27.900 0.3 1 1002 93 93 LEU CD1 C 25.695 0.3 2 1003 93 93 LEU CD2 C 24.367 0.3 2 1004 93 93 LEU N N 129.569 0.3 1 1005 94 94 PHE H H 9.055 0.05 1 1006 94 94 PHE HA H 5.711 0.05 1 1007 94 94 PHE HB2 H 2.390 0.05 1 1008 94 94 PHE HB3 H 2.926 0.05 1 1009 94 94 PHE HD1 H 6.823 0.05 3 1010 94 94 PHE HE1 H 6.423 0.05 3 1011 94 94 PHE HZ H 6.820 0.05 1 1012 94 94 PHE C C 173.654 0.3 1 1013 94 94 PHE CA C 55.640 0.3 1 1014 94 94 PHE CB C 42.142 0.3 1 1015 94 94 PHE CD1 C 131.040 0.3 3 1016 94 94 PHE CE1 C 130.070 0.3 3 1017 94 94 PHE N N 127.691 0.3 1 1018 95 95 HIS H H 8.338 0.05 1 1019 95 95 HIS HA H 5.250 0.05 1 1020 95 95 HIS HB2 H 2.441 0.05 1 1021 95 95 HIS HB3 H 2.821 0.05 1 1022 95 95 HIS HD2 H 6.401 0.05 1 1023 95 95 HIS C C 170.345 0.3 1 1024 95 95 HIS CA C 53.269 0.3 1 1025 95 95 HIS CB C 33.279 0.3 1 1026 95 95 HIS CD2 C 117.520 0.3 1 1027 95 95 HIS N N 123.188 0.3 1 1028 96 96 LEU H H 7.821 0.05 1 1029 96 96 LEU HA H 4.946 0.05 1 1030 96 96 LEU HB2 H 0.950 0.05 1 1031 96 96 LEU HB3 H 1.272 0.05 1 1032 96 96 LEU HG H 1.317 0.05 1 1033 96 96 LEU HD1 H 0.555 0.05 2 1034 96 96 LEU HD2 H 0.420 0.05 2 1035 96 96 LEU C C 175.430 0.3 1 1036 96 96 LEU CA C 51.660 0.3 1 1037 96 96 LEU CB C 46.601 0.3 1 1038 96 96 LEU CG C 26.989 0.3 1 1039 96 96 LEU CD1 C 27.135 0.3 2 1040 96 96 LEU CD2 C 25.273 0.3 2 1041 96 96 LEU N N 127.154 0.3 1 1042 97 97 GLN H H 8.899 0.05 1 1043 97 97 GLN HA H 4.824 0.05 1 1044 97 97 GLN HB3 H 2.186 0.05 1 1045 97 97 GLN HG2 H 2.040 0.05 1 1046 97 97 GLN HG3 H 2.198 0.05 1 1047 97 97 GLN HE21 H 8.776 0.05 1 1048 97 97 GLN HE22 H 7.100 0.05 1 1049 97 97 GLN C C 172.222 0.3 1 1050 97 97 GLN CA C 53.486 0.3 1 1051 97 97 GLN CB C 32.146 0.3 1 1052 97 97 GLN CG C 32.220 0.3 1 1053 97 97 GLN N N 117.328 0.3 1 1054 97 97 GLN NE2 N 116.756 0.3 1 1055 98 98 PRO HA H 4.408 0.05 1 1056 98 98 PRO HB2 H 1.491 0.05 1 1057 98 98 PRO HB3 H 1.670 0.05 1 1058 98 98 PRO HG2 H 1.754 0.05 1 1059 98 98 PRO HG3 H 1.981 0.05 1 1060 98 98 PRO HD2 H 3.446 0.05 1 1061 98 98 PRO HD3 H 3.776 0.05 1 1062 98 98 PRO C C 175.610 0.3 1 1063 98 98 PRO CA C 62.199 0.3 1 1064 98 98 PRO CB C 33.070 0.3 1 1065 98 98 PRO CG C 26.520 0.3 1 1066 98 98 PRO CD C 50.500 0.3 1 1067 99 99 MET H H 8.980 0.05 1 1068 99 99 MET HA H 4.658 0.05 1 1069 99 99 MET HB2 H 1.814 0.05 1 1070 99 99 MET HB3 H 2.184 0.05 1 1071 99 99 MET HG2 H 2.447 0.05 1 1072 99 99 MET HG3 H 2.656 0.05 1 1073 99 99 MET HE H 1.967 0.05 1 1074 99 99 MET C C 174.907 0.3 1 1075 99 99 MET CA C 55.631 0.3 1 1076 99 99 MET CB C 35.619 0.3 1 1077 99 99 MET CG C 31.452 0.3 1 1078 99 99 MET CE C 17.477 0.3 1 1079 99 99 MET N N 123.650 0.3 1 1080 100 100 ARG H H 9.259 0.05 1 1081 100 100 ARG HA H 5.132 0.05 1 1082 100 100 ARG HB2 H 1.484 0.05 1 1083 100 100 ARG HB3 H 1.597 0.05 1 1084 100 100 ARG HG2 H 1.120 0.05 1 1085 100 100 ARG HG3 H 1.338 0.05 1 1086 100 100 ARG HD3 H 3.071 0.05 1 1087 100 100 ARG HE H 7.302 0.05 1 1088 100 100 ARG C C 176.420 0.3 1 1089 100 100 ARG CA C 54.697 0.3 1 1090 100 100 ARG CB C 33.324 0.3 1 1091 100 100 ARG CG C 29.405 0.3 1 1092 100 100 ARG CD C 43.028 0.3 1 1093 100 100 ARG N N 126.640 0.3 1 1094 100 100 ARG NE N 84.919 0.3 1 1095 101 101 ASP H H 8.587 0.05 1 1096 101 101 ASP HA H 4.659 0.05 1 1097 101 101 ASP HB2 H 2.549 0.05 1 1098 101 101 ASP HB3 H 3.292 0.05 1 1099 101 101 ASP C C 178.509 0.3 1 1100 101 101 ASP CA C 52.131 0.3 1 1101 101 101 ASP CB C 41.416 0.3 1 1102 101 101 ASP N N 120.644 0.3 1 1103 102 102 GLN H H 8.598 0.05 1 1104 102 102 GLN HA H 4.097 0.05 1 1105 102 102 GLN HB3 H 2.116 0.05 1 1106 102 102 GLN HG3 H 2.456 0.05 1 1107 102 102 GLN HE21 H 7.639 0.05 1 1108 102 102 GLN HE22 H 6.937 0.05 1 1109 102 102 GLN C C 177.146 0.3 1 1110 102 102 GLN CA C 58.460 0.3 1 1111 102 102 GLN CB C 28.030 0.3 1 1112 102 102 GLN CG C 33.860 0.3 1 1113 102 102 GLN N N 116.946 0.3 1 1114 102 102 GLN NE2 N 112.456 0.3 1 1115 103 103 LYS H H 7.851 0.05 1 1116 103 103 LYS HA H 4.379 0.05 1 1117 103 103 LYS HB2 H 1.905 0.05 1 1118 103 103 LYS HB3 H 1.976 0.05 1 1119 103 103 LYS HG3 H 1.423 0.05 1 1120 103 103 LYS HD3 H 1.657 0.05 1 1121 103 103 LYS HE3 H 2.987 0.05 1 1122 103 103 LYS C C 176.705 0.3 1 1123 103 103 LYS CA C 56.052 0.3 1 1124 103 103 LYS CB C 32.337 0.3 1 1125 103 103 LYS CG C 25.021 0.3 1 1126 103 103 LYS CD C 28.856 0.3 1 1127 103 103 LYS CE C 42.040 0.3 1 1128 103 103 LYS N N 117.567 0.3 1 1129 104 104 GLY H H 7.986 0.05 1 1130 104 104 GLY HA2 H 3.568 0.05 1 1131 104 104 GLY HA3 H 4.353 0.05 1 1132 104 104 GLY C C 174.000 0.3 1 1133 104 104 GLY CA C 45.063 0.3 1 1134 104 104 GLY N N 107.820 0.3 1 1135 105 105 ASP H H 8.442 0.05 1 1136 105 105 ASP HA H 4.767 0.05 1 1137 105 105 ASP HB2 H 2.457 0.05 1 1138 105 105 ASP HB3 H 2.665 0.05 1 1139 105 105 ASP C C 176.305 0.3 1 1140 105 105 ASP CA C 53.826 0.3 1 1141 105 105 ASP CB C 41.171 0.3 1 1142 105 105 ASP N N 123.774 0.3 1 1143 106 106 VAL H H 8.821 0.05 1 1144 106 106 VAL HA H 3.524 0.05 1 1145 106 106 VAL HB H 1.829 0.05 1 1146 106 106 VAL HG1 H 0.741 0.05 2 1147 106 106 VAL HG2 H 0.277 0.05 2 1148 106 106 VAL C C 175.145 0.3 1 1149 106 106 VAL CA C 65.023 0.3 1 1150 106 106 VAL CB C 31.451 0.3 1 1151 106 106 VAL CG1 C 23.316 0.3 2 1152 106 106 VAL CG2 C 21.577 0.3 2 1153 106 106 VAL N N 121.821 0.3 1 1154 107 107 GLN H H 8.803 0.05 1 1155 107 107 GLN HA H 4.073 0.05 1 1156 107 107 GLN HB2 H 1.586 0.05 1 1157 107 107 GLN HB3 H 1.962 0.05 1 1158 107 107 GLN HG2 H 1.662 0.05 1 1159 107 107 GLN HG3 H 2.050 0.05 1 1160 107 107 GLN HE21 H 6.950 0.05 1 1161 107 107 GLN HE22 H 6.771 0.05 1 1162 107 107 GLN C C 172.432 0.3 1 1163 107 107 GLN CA C 56.327 0.3 1 1164 107 107 GLN CB C 31.636 0.3 1 1165 107 107 GLN CG C 33.406 0.3 1 1166 107 107 GLN N N 128.470 0.3 1 1167 107 107 GLN NE2 N 110.783 0.3 1 1168 108 108 TYR H H 7.345 0.05 1 1169 108 108 TYR HA H 5.537 0.05 1 1170 108 108 TYR HB2 H 2.481 0.05 1 1171 108 108 TYR HB3 H 3.560 0.05 1 1172 108 108 TYR HD1 H 7.172 0.05 3 1173 108 108 TYR HE1 H 6.658 0.05 3 1174 108 108 TYR C C 175.155 0.3 1 1175 108 108 TYR CA C 55.540 0.3 1 1176 108 108 TYR CB C 44.171 0.3 1 1177 108 108 TYR CD1 C 133.950 0.3 3 1178 108 108 TYR CE1 C 117.948 0.3 3 1179 108 108 TYR N N 108.740 0.3 1 1180 109 109 PHE H H 8.745 0.05 1 1181 109 109 PHE HA H 5.003 0.05 1 1182 109 109 PHE HB2 H 2.875 0.05 1 1183 109 109 PHE HB3 H 3.545 0.05 1 1184 109 109 PHE HD1 H 7.000 0.05 3 1185 109 109 PHE HE1 H 7.367 0.05 3 1186 109 109 PHE HZ H 7.630 0.05 1 1187 109 109 PHE C C 173.873 0.3 1 1188 109 109 PHE CA C 58.958 0.3 1 1189 109 109 PHE CB C 43.443 0.3 1 1190 109 109 PHE CD1 C 130.996 0.3 3 1191 109 109 PHE CE1 C 131.153 0.3 3 1192 109 109 PHE CZ C 130.764 0.3 1 1193 109 109 PHE N N 115.174 0.3 1 1194 110 110 ILE H H 8.814 0.05 1 1195 110 110 ILE HA H 4.828 0.05 1 1196 110 110 ILE HB H 1.826 0.05 1 1197 110 110 ILE HG13 H 1.685 0.05 1 1198 110 110 ILE HG2 H 0.945 0.05 1 1199 110 110 ILE HD1 H 0.941 0.05 1 1200 110 110 ILE C C 175.228 0.3 1 1201 110 110 ILE CA C 60.657 0.3 1 1202 110 110 ILE CB C 41.303 0.3 1 1203 110 110 ILE CG1 C 28.770 0.3 1 1204 110 110 ILE CG2 C 18.555 0.3 1 1205 110 110 ILE CD1 C 14.409 0.3 1 1206 110 110 ILE N N 119.789 0.3 1 1207 111 111 GLY H H 9.287 0.05 1 1208 111 111 GLY HA2 H 3.704 0.05 1 1209 111 111 GLY HA3 H 5.488 0.05 1 1210 111 111 GLY C C 170.742 0.3 1 1211 111 111 GLY CA C 45.454 0.3 1 1212 111 111 GLY N N 115.095 0.3 1 1213 112 112 VAL H H 9.141 0.05 1 1214 112 112 VAL HA H 4.932 0.05 1 1215 112 112 VAL HB H 1.921 0.05 1 1216 112 112 VAL HG1 H 1.251 0.05 2 1217 112 112 VAL HG2 H 0.954 0.05 2 1218 112 112 VAL C C 174.094 0.3 1 1219 112 112 VAL CA C 61.297 0.3 1 1220 112 112 VAL CB C 35.751 0.3 1 1221 112 112 VAL CG1 C 22.015 0.3 2 1222 112 112 VAL CG2 C 21.938 0.3 2 1223 112 112 VAL N N 125.313 0.3 1 1224 113 113 GLN H H 7.814 0.05 1 1225 113 113 GLN HA H 5.449 0.05 1 1226 113 113 GLN HB2 H 1.790 0.05 1 1227 113 113 GLN HB3 H 2.581 0.05 1 1228 113 113 GLN HG3 H 2.824 0.05 1 1229 113 113 GLN HE21 H 7.755 0.05 1 1230 113 113 GLN HE22 H 5.116 0.05 1 1231 113 113 GLN C C 175.855 0.3 1 1232 113 113 GLN CA C 56.922 0.3 1 1233 113 113 GLN CB C 28.000 0.3 1 1234 113 113 GLN CG C 35.642 0.3 1 1235 113 113 GLN N N 124.199 0.3 1 1236 113 113 GLN NE2 N 125.310 0.3 1 1237 114 114 LEU H H 9.665 0.05 1 1238 114 114 LEU HA H 4.895 0.05 1 1239 114 114 LEU HB2 H 1.466 0.05 1 1240 114 114 LEU HB3 H 2.348 0.05 1 1241 114 114 LEU HG H 1.614 0.05 1 1242 114 114 LEU HD1 H 1.007 0.05 2 1243 114 114 LEU HD2 H 1.008 0.05 2 1244 114 114 LEU C C 175.259 0.3 1 1245 114 114 LEU CA C 54.866 0.3 1 1246 114 114 LEU CB C 43.057 0.3 1 1247 114 114 LEU CG C 27.590 0.3 1 1248 114 114 LEU CD1 C 24.662 0.3 2 1249 114 114 LEU CD2 C 25.902 0.3 2 1250 114 114 LEU N N 130.639 0.3 1 1251 115 115 ASP H H 9.318 0.05 1 1252 115 115 ASP HA H 5.584 0.05 1 1253 115 115 ASP HB2 H 2.195 0.05 1 1254 115 115 ASP HB3 H 2.325 0.05 1 1255 115 115 ASP C C 175.306 0.3 1 1256 115 115 ASP CA C 53.121 0.3 1 1257 115 115 ASP CB C 43.432 0.3 1 1258 115 115 ASP N N 124.828 0.3 1 1259 116 116 GLY H H 9.301 0.05 1 1260 116 116 GLY HA2 H 4.179 0.05 1 1261 116 116 GLY HA3 H 4.656 0.05 1 1262 116 116 GLY C C 174.245 0.3 1 1263 116 116 GLY CA C 45.066 0.3 1 1264 116 116 GLY N N 109.084 0.3 1 1265 117 117 THR H H 8.731 0.05 1 1266 117 117 THR HA H 4.743 0.05 1 1267 117 117 THR HB H 4.502 0.05 1 1268 117 117 THR HG2 H 1.331 0.05 1 1269 117 117 THR C C 174.934 0.3 1 1270 117 117 THR CA C 62.432 0.3 1 1271 117 117 THR CB C 69.612 0.3 1 1272 117 117 THR CG2 C 22.175 0.3 1 1273 117 117 THR N N 110.455 0.3 1 1274 118 118 GLU H H 7.742 0.05 1 1275 118 118 GLU HA H 4.336 0.05 1 1276 118 118 GLU HB2 H 1.640 0.05 1 1277 118 118 GLU HB3 H 1.906 0.05 1 1278 118 118 GLU HG2 H 2.002 0.05 1 1279 118 118 GLU HG3 H 2.091 0.05 1 1280 118 118 GLU C C 173.681 0.3 1 1281 118 118 GLU CA C 54.345 0.3 1 1282 118 118 GLU CB C 32.873 0.3 1 1283 118 118 GLU CG C 34.863 0.3 1 1284 118 118 GLU N N 118.562 0.3 1 1285 119 119 HIS H H 7.793 0.05 1 1286 119 119 HIS HA H 3.287 0.05 1 1287 119 119 HIS HB2 H 1.224 0.05 1 1288 119 119 HIS HB3 H 2.310 0.05 1 1289 119 119 HIS HD2 H 6.588 0.05 1 1290 119 119 HIS C C 174.692 0.3 1 1291 119 119 HIS CA C 55.685 0.3 1 1292 119 119 HIS CB C 27.472 0.3 1 1293 119 119 HIS CD2 C 119.760 0.3 1 1294 119 119 HIS N N 120.519 0.3 1 1295 120 120 VAL H H 8.700 0.05 1 1296 120 120 VAL HA H 4.434 0.05 1 1297 120 120 VAL HB H 1.878 0.05 1 1298 120 120 VAL HG1 H 0.841 0.05 2 1299 120 120 VAL HG2 H 0.681 0.05 2 1300 120 120 VAL C C 174.870 0.3 1 1301 120 120 VAL CA C 60.691 0.3 1 1302 120 120 VAL CB C 34.092 0.3 1 1303 120 120 VAL CG1 C 21.766 0.3 2 1304 120 120 VAL CG2 C 25.788 0.3 2 1305 120 120 VAL N N 123.730 0.3 1 1306 121 121 ARG H H 8.425 0.05 1 1307 121 121 ARG HA H 4.791 0.05 1 1308 121 121 ARG HB2 H 1.719 0.05 1 1309 121 121 ARG HB3 H 1.762 0.05 1 1310 121 121 ARG HG2 H 1.359 0.05 1 1311 121 121 ARG HG3 H 1.538 0.05 1 1312 121 121 ARG HD3 H 3.119 0.05 1 1313 121 121 ARG HE H 7.138 0.05 1 1314 121 121 ARG C C 175.284 0.3 1 1315 121 121 ARG CA C 54.225 0.3 1 1316 121 121 ARG CB C 34.094 0.3 1 1317 121 121 ARG CG C 26.095 0.3 1 1318 121 121 ARG CD C 43.377 0.3 1 1319 121 121 ARG N N 118.607 0.3 1 1320 121 121 ARG NE N 84.939 0.3 1 1321 122 122 ASP H H 8.982 0.05 1 1322 122 122 ASP HA H 4.175 0.05 1 1323 122 122 ASP HB2 H 2.801 0.05 1 1324 122 122 ASP HB3 H 2.950 0.05 1 1325 122 122 ASP C C 176.682 0.3 1 1326 122 122 ASP CA C 55.866 0.3 1 1327 122 122 ASP CB C 40.433 0.3 1 1328 122 122 ASP N N 118.916 0.3 1 1329 123 123 ALA H H 8.229 0.05 1 1330 123 123 ALA HA H 4.002 0.05 1 1331 123 123 ALA HB H 1.502 0.05 1 1332 123 123 ALA C C 178.865 0.3 1 1333 123 123 ALA CA C 56.021 0.3 1 1334 123 123 ALA CB C 18.350 0.3 1 1335 123 123 ALA N N 126.301 0.3 1 1336 124 124 ALA H H 8.283 0.05 1 1337 124 124 ALA HA H 4.179 0.05 1 1338 124 124 ALA HB H 1.509 0.05 1 1339 124 124 ALA C C 181.073 0.3 1 1340 124 124 ALA CA C 54.870 0.3 1 1341 124 124 ALA CB C 18.161 0.3 1 1342 124 124 ALA N N 120.289 0.3 1 1343 125 125 GLU H H 7.040 0.05 1 1344 125 125 GLU HA H 3.677 0.05 1 1345 125 125 GLU HB2 H 1.360 0.05 1 1346 125 125 GLU HB3 H 2.065 0.05 1 1347 125 125 GLU HG2 H 1.876 0.05 1 1348 125 125 GLU HG3 H 2.041 0.05 1 1349 125 125 GLU C C 176.473 0.3 1 1350 125 125 GLU CA C 59.050 0.3 1 1351 125 125 GLU CB C 29.167 0.3 1 1352 125 125 GLU CG C 35.761 0.3 1 1353 125 125 GLU N N 120.713 0.3 1 1354 126 126 ARG H H 7.991 0.05 1 1355 126 126 ARG HA H 3.877 0.05 1 1356 126 126 ARG HB3 H 1.869 0.05 1 1357 126 126 ARG HG2 H 1.526 0.05 1 1358 126 126 ARG HG3 H 1.760 0.05 1 1359 126 126 ARG HD2 H 3.181 0.05 1 1360 126 126 ARG HD3 H 3.281 0.05 1 1361 126 126 ARG HE H 7.406 0.05 1 1362 126 126 ARG C C 179.556 0.3 1 1363 126 126 ARG CA C 60.040 0.3 1 1364 126 126 ARG CB C 30.246 0.3 1 1365 126 126 ARG CG C 27.850 0.3 1 1366 126 126 ARG CD C 43.453 0.3 1 1367 126 126 ARG N N 118.621 0.3 1 1368 126 126 ARG NE N 83.787 0.3 1 1369 127 127 GLU H H 8.465 0.05 1 1370 127 127 GLU HA H 4.023 0.05 1 1371 127 127 GLU HB3 H 2.037 0.05 1 1372 127 127 GLU HG2 H 2.281 0.05 1 1373 127 127 GLU HG3 H 2.370 0.05 1 1374 127 127 GLU C C 179.250 0.3 1 1375 127 127 GLU CA C 59.102 0.3 1 1376 127 127 GLU CB C 29.539 0.3 1 1377 127 127 GLU CG C 36.128 0.3 1 1378 127 127 GLU N N 118.109 0.3 1 1379 128 128 GLY H H 7.877 0.05 1 1380 128 128 GLY HA2 H 3.535 0.05 1 1381 128 128 GLY HA3 H 3.808 0.05 1 1382 128 128 GLY C C 174.988 0.3 1 1383 128 128 GLY CA C 47.669 0.3 1 1384 128 128 GLY N N 108.921 0.3 1 1385 129 129 VAL H H 8.711 0.05 1 1386 129 129 VAL HA H 3.445 0.05 1 1387 129 129 VAL HB H 2.100 0.05 1 1388 129 129 VAL HG1 H 1.059 0.05 2 1389 129 129 VAL HG2 H 0.880 0.05 2 1390 129 129 VAL C C 177.893 0.3 1 1391 129 129 VAL CA C 66.756 0.3 1 1392 129 129 VAL CB C 31.708 0.3 1 1393 129 129 VAL CG1 C 23.816 0.3 2 1394 129 129 VAL CG2 C 21.417 0.3 2 1395 129 129 VAL N N 121.616 0.3 1 1396 130 130 MET H H 7.603 0.05 1 1397 130 130 MET HA H 4.048 0.05 1 1398 130 130 MET HB3 H 2.184 0.05 1 1399 130 130 MET HG2 H 2.545 0.05 1 1400 130 130 MET HG3 H 2.712 0.05 1 1401 130 130 MET HE H 2.083 0.05 1 1402 130 130 MET C C 179.054 0.3 1 1403 130 130 MET CA C 58.838 0.3 1 1404 130 130 MET CB C 32.181 0.3 1 1405 130 130 MET CG C 31.900 0.3 1 1406 130 130 MET CE C 16.866 0.3 1 1407 130 130 MET N N 117.707 0.3 1 1408 131 131 LEU H H 8.010 0.05 1 1409 131 131 LEU HA H 4.162 0.05 1 1410 131 131 LEU HB3 H 1.867 0.05 1 1411 131 131 LEU HG H 1.654 0.05 1 1412 131 131 LEU HD1 H 0.948 0.05 2 1413 131 131 LEU C C 180.835 0.3 1 1414 131 131 LEU CA C 58.328 0.3 1 1415 131 131 LEU CB C 41.980 0.3 1 1416 131 131 LEU CG C 27.134 0.3 1 1417 131 131 LEU CD1 C 24.673 0.3 2 1418 131 131 LEU N N 120.668 0.3 1 1419 132 132 ILE H H 8.667 0.05 1 1420 132 132 ILE HA H 4.082 0.05 1 1421 132 132 ILE HB H 1.883 0.05 1 1422 132 132 ILE HG12 H 1.788 0.05 1 1423 132 132 ILE HG13 H 1.813 0.05 1 1424 132 132 ILE HG2 H 1.057 0.05 1 1425 132 132 ILE HD1 H 0.813 0.05 1 1426 132 132 ILE C C 177.685 0.3 1 1427 132 132 ILE CA C 65.973 0.3 1 1428 132 132 ILE CB C 36.976 0.3 1 1429 132 132 ILE CG1 C 25.600 0.3 1 1430 132 132 ILE CG2 C 19.094 0.3 1 1431 132 132 ILE CD1 C 15.820 0.3 1 1432 132 132 ILE N N 117.823 0.3 1 1433 133 133 LYS H H 7.712 0.05 1 1434 133 133 LYS HA H 3.515 0.05 1 1435 133 133 LYS HB2 H 1.614 0.05 1 1436 133 133 LYS HB3 H 1.769 0.05 1 1437 133 133 LYS HG2 H 0.728 0.05 1 1438 133 133 LYS HG3 H 1.237 0.05 1 1439 133 133 LYS HD2 H 1.322 0.05 1 1440 133 133 LYS HD3 H 1.538 0.05 1 1441 133 133 LYS HE2 H 2.778 0.05 1 1442 133 133 LYS HE3 H 2.857 0.05 1 1443 133 133 LYS C C 178.485 0.3 1 1444 133 133 LYS CA C 59.578 0.3 1 1445 133 133 LYS CB C 31.464 0.3 1 1446 133 133 LYS CG C 25.437 0.3 1 1447 133 133 LYS CD C 29.005 0.3 1 1448 133 133 LYS CE C 42.164 0.3 1 1449 133 133 LYS N N 123.407 0.3 1 1450 134 134 LYS H H 7.766 0.05 1 1451 134 134 LYS HA H 4.069 0.05 1 1452 134 134 LYS HB3 H 1.964 0.05 1 1453 134 134 LYS HG3 H 1.490 0.05 1 1454 134 134 LYS HD3 H 1.689 0.05 1 1455 134 134 LYS HE3 H 2.966 0.05 1 1456 134 134 LYS C C 179.210 0.3 1 1457 134 134 LYS CA C 58.815 0.3 1 1458 134 134 LYS CB C 31.504 0.3 1 1459 134 134 LYS CG C 24.620 0.3 1 1460 134 134 LYS CD C 28.900 0.3 1 1461 134 134 LYS CE C 42.230 0.3 1 1462 134 134 LYS N N 120.339 0.3 1 1463 135 135 THR H H 8.381 0.05 1 1464 135 135 THR HA H 3.895 0.05 1 1465 135 135 THR HB H 4.372 0.05 1 1466 135 135 THR HG2 H 1.105 0.05 1 1467 135 135 THR C C 175.553 0.3 1 1468 135 135 THR CA C 66.878 0.3 1 1469 135 135 THR CB C 68.280 0.3 1 1470 135 135 THR CG2 C 22.226 0.3 1 1471 135 135 THR N N 116.222 0.3 1 1472 136 136 ALA H H 8.138 0.05 1 1473 136 136 ALA HA H 3.854 0.05 1 1474 136 136 ALA HB H 1.430 0.05 1 1475 136 136 ALA C C 178.113 0.3 1 1476 136 136 ALA CA C 55.859 0.3 1 1477 136 136 ALA CB C 18.307 0.3 1 1478 136 136 ALA N N 122.769 0.3 1 1479 137 137 GLU H H 7.905 0.05 1 1480 137 137 GLU HA H 4.005 0.05 1 1481 137 137 GLU HB3 H 2.170 0.05 1 1482 137 137 GLU HG3 H 2.340 0.05 1 1483 137 137 GLU C C 178.834 0.3 1 1484 137 137 GLU CA C 59.213 0.3 1 1485 137 137 GLU CB C 29.197 0.3 1 1486 137 137 GLU CG C 36.258 0.3 1 1487 137 137 GLU N N 117.447 0.3 1 1488 138 138 ASN H H 8.174 0.05 1 1489 138 138 ASN HA H 4.483 0.05 1 1490 138 138 ASN HB2 H 2.738 0.05 1 1491 138 138 ASN HB3 H 3.052 0.05 1 1492 138 138 ASN HD21 H 7.563 0.05 1 1493 138 138 ASN HD22 H 6.903 0.05 1 1494 138 138 ASN C C 178.311 0.3 1 1495 138 138 ASN CA C 55.836 0.3 1 1496 138 138 ASN CB C 38.266 0.3 1 1497 138 138 ASN N N 118.976 0.3 1 1498 138 138 ASN ND2 N 110.845 0.3 1 1499 139 139 ILE H H 8.365 0.05 1 1500 139 139 ILE HA H 3.119 0.05 1 1501 139 139 ILE HB H 1.602 0.05 1 1502 139 139 ILE HG12 H -0.418 0.05 1 1503 139 139 ILE HG13 H 1.313 0.05 1 1504 139 139 ILE HG2 H 0.445 0.05 1 1505 139 139 ILE HD1 H 0.092 0.05 1 1506 139 139 ILE C C 175.975 0.3 1 1507 139 139 ILE CA C 65.352 0.3 1 1508 139 139 ILE CB C 37.837 0.3 1 1509 139 139 ILE CG1 C 29.157 0.3 1 1510 139 139 ILE CG2 C 18.016 0.3 1 1511 139 139 ILE CD1 C 18.649 0.3 1 1512 139 139 ILE N N 123.248 0.3 1 1513 140 140 ASP H H 7.993 0.05 1 1514 140 140 ASP HA H 4.160 0.05 1 1515 140 140 ASP HB2 H 2.449 0.05 1 1516 140 140 ASP HB3 H 2.909 0.05 1 1517 140 140 ASP C C 177.300 0.3 1 1518 140 140 ASP CA C 57.988 0.3 1 1519 140 140 ASP CB C 42.000 0.3 1 1520 140 140 ASP N N 120.860 0.3 1 1521 141 141 GLU H H 7.935 0.05 1 1522 141 141 GLU HA H 3.864 0.05 1 1523 141 141 GLU HB3 H 2.089 0.05 1 1524 141 141 GLU HG2 H 2.293 0.05 1 1525 141 141 GLU HG3 H 2.429 0.05 1 1526 141 141 GLU C C 179.407 0.3 1 1527 141 141 GLU CA C 59.552 0.3 1 1528 141 141 GLU CB C 29.539 0.3 1 1529 141 141 GLU CG C 35.993 0.3 1 1530 141 141 GLU N N 115.370 0.3 1 1531 142 142 ALA H H 8.107 0.05 1 1532 142 142 ALA HA H 4.075 0.05 1 1533 142 142 ALA HB H 1.318 0.05 1 1534 142 142 ALA CA C 54.608 0.3 1 1535 142 142 ALA CB C 18.450 0.3 1 1536 142 142 ALA N N 120.943 0.3 1 1537 148 148 ASP HA H 4.497 0.05 1 1538 148 148 ASP HB3 H 2.750 0.05 1 1539 148 148 ASP C C 176.377 0.3 1 1540 148 148 ASP CA C 56.188 0.3 1 1541 148 148 ASP CB C 40.649 0.3 1 1542 149 149 ALA H H 8.022 0.05 1 1543 149 149 ALA HA H 4.406 0.05 1 1544 149 149 ALA HB H 1.415 0.05 1 1545 149 149 ALA C C 176.537 0.3 1 1546 149 149 ALA CA C 51.750 0.3 1 1547 149 149 ALA CB C 19.100 0.3 1 1548 149 149 ALA N N 122.300 0.3 1 1549 150 150 ASN H H 8.155 0.05 1 1550 150 150 ASN HA H 4.470 0.05 1 1551 150 150 ASN HB2 H 2.795 0.05 1 1552 150 150 ASN HB3 H 3.036 0.05 1 1553 150 150 ASN HD21 H 7.594 0.05 1 1554 150 150 ASN HD22 H 6.887 0.05 1 1555 150 150 ASN C C 174.112 0.3 1 1556 150 150 ASN CA C 54.050 0.3 1 1557 150 150 ASN CB C 37.730 0.3 1 1558 150 150 ASN N N 114.739 0.3 1 1559 150 150 ASN ND2 N 112.768 0.3 1 1560 154 154 GLU C C 177.075 0.3 1 1561 154 154 GLU CA C 58.264 0.3 1 1562 154 154 GLU CB C 28.681 0.3 1 1563 155 155 ASP H H 8.149 0.05 1 1564 155 155 ASP HA H 4.629 0.05 1 1565 155 155 ASP HB3 H 2.786 0.05 1 1566 155 155 ASP N N 119.727 0.3 1 1567 157 157 TRP HA H 4.898 0.05 1 1568 157 157 TRP HB3 H 3.376 0.05 1 1569 157 157 TRP HD1 H 7.326 0.05 1 1570 157 157 TRP HE1 H 10.280 0.05 1 1571 157 157 TRP HE3 H 7.537 0.05 1 1572 157 157 TRP HZ2 H 7.413 0.05 1 1573 157 157 TRP HZ3 H 6.826 0.05 1 1574 157 157 TRP HH2 H 6.911 0.05 1 1575 157 157 TRP C C 176.719 0.3 1 1576 157 157 TRP CA C 56.334 0.3 1 1577 157 157 TRP CB C 29.461 0.3 1 1578 157 157 TRP CD1 C 124.312 0.3 1 1579 157 157 TRP CE3 C 121.222 0.3 1 1580 157 157 TRP CZ2 C 114.186 0.3 1 1581 157 157 TRP CZ3 C 120.939 0.3 1 1582 157 157 TRP CH2 C 124.234 0.3 1 1583 157 157 TRP NE1 N 129.286 0.3 1 1584 158 158 ALA H H 7.642 0.05 1 1585 158 158 ALA HA H 4.321 0.05 1 1586 158 158 ALA HB H 1.434 0.05 1 1587 158 158 ALA C C 177.545 0.3 1 1588 158 158 ALA CA C 53.100 0.3 1 1589 158 158 ALA CB C 19.351 0.3 1 1590 158 158 ALA N N 122.604 0.3 1 1591 159 159 ASN H H 8.207 0.05 1 1592 159 159 ASN HA H 4.684 0.05 1 1593 159 159 ASN HB2 H 2.722 0.05 1 1594 159 159 ASN HB3 H 2.823 0.05 1 1595 159 159 ASN HD21 H 7.659 0.05 1 1596 159 159 ASN HD22 H 6.962 0.05 1 1597 159 159 ASN C C 175.027 0.3 1 1598 159 159 ASN CA C 53.307 0.3 1 1599 159 159 ASN CB C 38.817 0.3 1 1600 159 159 ASN N N 116.879 0.3 1 1601 159 159 ASN ND2 N 112.810 0.3 1 1602 160 160 HIS H H 8.302 0.05 1 1603 160 160 HIS HA H 4.715 0.05 1 1604 160 160 HIS HB3 H 3.251 0.05 1 1605 160 160 HIS HD2 H 7.326 0.05 1 1606 160 160 HIS C C 174.071 0.3 1 1607 160 160 HIS CA C 55.223 0.3 1 1608 160 160 HIS CB C 29.353 0.3 1 1609 160 160 HIS CD2 C 120.312 0.3 1 1610 160 160 HIS N N 119.343 0.3 1 1611 161 161 GLY H H 8.295 0.05 1 1612 161 161 GLY HA2 H 3.767 0.05 1 1613 161 161 GLY HA3 H 3.826 0.05 1 1614 161 161 GLY C C 179.248 0.3 1 1615 161 161 GLY CA C 46.169 0.3 1 1616 161 161 GLY N N 116.202 0.3 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 'AsLOV2 FMN' _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 1 162 1 FMN H1R1 H 4.560 0.05 1 2 162 1 FMN H2R H 4.307 0.05 1 3 162 1 FMN H3 H 11.716 0.05 1 4 162 1 FMN H3R H 3.057 0.05 1 5 162 1 FMN H4R H 4.090 0.05 1 6 162 1 FMN H5R1 H 4.166 0.05 1 7 162 1 FMN H5R2 H 3.833 0.05 1 8 162 1 FMN H6 H 7.674 0.05 1 9 162 1 FMN H7M1 H 2.406 0.05 1 10 162 1 FMN H8M1 H 2.342 0.05 1 11 162 1 FMN H9 H 7.919 0.05 1 12 162 1 FMN C1R C 47.300 0.3 1 13 162 1 FMN C2R C 69.732 0.3 1 14 162 1 FMN C3R C 74.178 0.3 1 15 162 1 FMN C4R C 76.042 0.3 1 16 162 1 FMN C5R C 67.200 0.3 1 17 162 1 FMN C6 C 134.323 0.3 1 18 162 1 FMN C7M C 23.022 0.3 1 19 162 1 FMN C8M C 24.276 0.3 1 20 162 1 FMN C9 C 121.082 0.3 1 21 162 1 FMN N3 N 158.158 0.3 1 stop_ save_