data_6692 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for AppA 5-125 ; _BMRB_accession_number 6692 _BMRB_flat_file_name bmr6692.str _Entry_type original _Submission_date 2005-06-16 _Accession_date 2005-06-16 _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 Grinstead Jeffrey S. . 2 Hsu Shang-Te D. . 3 Laan Wouter . . 4 Bonvin Alexandre M.J.J. . 5 Hellingwerf Klaas . . 6 Boelens Rolf . . 7 Kaptein Rob . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 664 "13C chemical shifts" 349 "15N chemical shifts" 128 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-05 original author . stop_ _Original_release_date 2007-02-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Solution Structure of the AppA BLUF Domain: Insight into the Mechanism of Light-Induced Signaling ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16323221 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Grinstead Jeffrey S. . 2 Hsu Shang-Te D. . 3 Laan Wouter . . 4 Bonvin Alexandre M.J.J. . 5 Hellingwerf Klaas J. . 6 Boelens Rolf . . 7 Kaptein Robert . . stop_ _Journal_abbreviation 'Chem. Biochem.' _Journal_volume 7 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 187 _Page_last 193 _Year 2006 _Details . loop_ _Keyword 'BLUF domain' 'NMR structure' photoreceptor stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name AppA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AppA $1 FAD $FAD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function Photoreceptor stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AppA _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; LEADVTMTGSDLVSCCYRSL AAPDLTLRDLLDIVETSQAH NARAQLTGALFYSQGVFFQW LEGHPAAVAEVMSHIQRDRR HSNVEILAEESIAKRRFAGW HMQLSCSEADMRSLGLAESR Q ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 5 LEU 2 6 GLU 3 7 ALA 4 8 ASP 5 9 VAL 6 10 THR 7 11 MET 8 12 THR 9 13 GLY 10 14 SER 11 15 ASP 12 16 LEU 13 17 VAL 14 18 SER 15 19 CYS 16 20 CYS 17 21 TYR 18 22 ARG 19 23 SER 20 24 LEU 21 25 ALA 22 26 ALA 23 27 PRO 24 28 ASP 25 29 LEU 26 30 THR 27 31 LEU 28 32 ARG 29 33 ASP 30 34 LEU 31 35 LEU 32 36 ASP 33 37 ILE 34 38 VAL 35 39 GLU 36 40 THR 37 41 SER 38 42 GLN 39 43 ALA 40 44 HIS 41 45 ASN 42 46 ALA 43 47 ARG 44 48 ALA 45 49 GLN 46 50 LEU 47 51 THR 48 52 GLY 49 53 ALA 50 54 LEU 51 55 PHE 52 56 TYR 53 57 SER 54 58 GLN 55 59 GLY 56 60 VAL 57 61 PHE 58 62 PHE 59 63 GLN 60 64 TRP 61 65 LEU 62 66 GLU 63 67 GLY 64 68 HIS 65 69 PRO 66 70 ALA 67 71 ALA 68 72 VAL 69 73 ALA 70 74 GLU 71 75 VAL 72 76 MET 73 77 SER 74 78 HIS 75 79 ILE 76 80 GLN 77 81 ARG 78 82 ASP 79 83 ARG 80 84 ARG 81 85 HIS 82 86 SER 83 87 ASN 84 88 VAL 85 89 GLU 86 90 ILE 87 91 LEU 88 92 ALA 89 93 GLU 90 94 GLU 91 95 SER 92 96 ILE 93 97 ALA 94 98 LYS 95 99 ARG 96 100 ARG 97 101 PHE 98 102 ALA 99 103 GLY 100 104 TRP 101 105 HIS 102 106 MET 103 107 GLN 104 108 LEU 105 109 SER 106 110 CYS 107 111 SER 108 112 GLU 109 113 ALA 110 114 ASP 111 115 MET 112 116 ARG 113 117 SER 114 118 LEU 115 119 GLY 116 120 LEU 117 121 ALA 118 122 GLU 119 123 SER 120 124 ARG 121 125 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 2BUN "Solution Structure Of The Bluf Domain Of Appa 5-125" 100.00 121 100.00 100.00 1.79e-82 PDB 4HH1 "Dark-state Structure Of Appa Wild-type Without The Cys-rich Region From Rb. Sphaeroides" 100.00 406 97.52 98.35 5.42e-78 GB AAA81591 "appA [Rhodobacter sphaeroides]" 100.00 450 97.52 98.35 1.52e-77 GB ABA77707 "AppA, antirepressor of ppsR, sensor of blue light [Rhodobacter sphaeroides 2.4.1]" 100.00 450 97.52 98.35 1.52e-77 GB ABN75335 "BLUF domain protein [Rhodobacter sphaeroides ATCC 17029]" 100.00 450 98.35 99.17 1.70e-78 GB ACM02822 "AppA protein [Rhodobacter sphaeroides KD131]" 100.00 450 97.52 97.52 3.50e-76 GB EGJ23059 "AppA, antirepressor of ppsR, sensor of blue light [Rhodobacter sphaeroides WS8N]" 100.00 450 97.52 98.35 1.82e-77 REF WP_002722303 "AppA, antirepressor of ppsR, sensor of blue light [Rhodobacter sphaeroides]" 100.00 450 97.52 98.35 1.82e-77 REF WP_009564586 "hypothetical protein [Rhodobacter sp. AKP1]" 100.00 450 98.35 99.17 1.44e-78 REF WP_011336839 "protein AppA, antirepressor of ppsR, sensor of blue light [Rhodobacter sphaeroides]" 100.00 450 97.52 98.35 1.52e-77 REF WP_011840246 "BLUF domain-containing protein [Rhodobacter sphaeroides]" 100.00 450 98.35 99.17 1.70e-78 REF WP_015921786 "AppA protein [Rhodobacter sphaeroides]" 100.00 450 97.52 97.52 3.50e-76 stop_ save_ ############# # Ligands # ############# save_FAD _Saveframe_category ligand _Mol_type non-polymer _Name_common "FAD (FLAVIN-ADENINE DINUCLEOTIDE)" _BMRB_code . _PDB_code FAD _Molecular_mass 785.550 _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 Tue Aug 9 11:28:56 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5B O5B O . 0 . ? C5B C5B C . 0 . ? C4B C4B C . 0 . ? O4B O4B O . 0 . ? C3B C3B C . 0 . ? O3B O3B O . 0 . ? C2B C2B C . 0 . ? O2B O2B O . 0 . ? C1B C1B C . 0 . ? N9A N9A N . 0 . ? C8A C8A C . 0 . ? N7A N7A N . 0 . ? C5A C5A C . 0 . ? C6A C6A C . 0 . ? N6A N6A N . 0 . ? N1A N1A N . 0 . ? C2A C2A C . 0 . ? N3A N3A N . 0 . ? C4A C4A C . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C4X C4X C . 0 . ? N5 N5 N . 0 . ? C5X C5X 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 . ? HOA2 HOA2 H . 0 . ? H51A H51A H . 0 . ? H52A H52A H . 0 . ? H4B H4B H . 0 . ? H3B H3B H . 0 . ? HO3A HO3A H . 0 . ? H2B H2B H . 0 . ? HO2A HO2A H . 0 . ? H1B H1B H . 0 . ? H8A H8A H . 0 . ? H61A H61A H . 0 . ? H62A H62A H . 0 . ? H2A H2A H . 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 . ? 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 DOUB PA O1A ? ? SING PA O2A ? ? SING PA O5B ? ? SING PA O3P ? ? SING O2A HOA2 ? ? SING O5B C5B ? ? SING C5B C4B ? ? SING C5B H51A ? ? SING C5B H52A ? ? SING C4B O4B ? ? SING C4B C3B ? ? SING C4B H4B ? ? SING O4B C1B ? ? SING C3B O3B ? ? SING C3B C2B ? ? SING C3B H3B ? ? SING O3B HO3A ? ? SING C2B O2B ? ? SING C2B C1B ? ? SING C2B H2B ? ? SING O2B HO2A ? ? SING C1B N9A ? ? SING C1B H1B ? ? SING N9A C8A ? ? SING N9A C4A ? ? DOUB C8A N7A ? ? SING C8A H8A ? ? SING N7A C5A ? ? SING C5A C6A ? ? DOUB C5A C4A ? ? SING C6A N6A ? ? DOUB C6A N1A ? ? SING N6A H61A ? ? SING N6A H62A ? ? SING N1A C2A ? ? DOUB C2A N3A ? ? SING C2A H2A ? ? SING N3A C4A ? ? SING N1 C2 ? ? DOUB N1 C10 ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? SING N3 C4 ? ? SING N3 HN3 ? ? DOUB C4 O4 ? ? SING C4 C4X ? ? DOUB C4X N5 ? ? SING C4X C10 ? ? SING N5 C5X ? ? DOUB C5X C6 ? ? SING C5X 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 ? ? 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 _Strain _Variant $1 'Rhodobacter sphaeroides' 1063 Eubacteria 'Not applicable' Rhodobacter sphaeroides 2.4.1 RK1 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 $1 'recombinant technology' 'E. coli' Escherichia coli BLR(DE3) . 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 $1 1.7 mM '[U-13C; U-15N]' $FAD 1.7 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $1 1.7 mM [U-15N] $FAD . mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ save_700MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label . save_ save_triple_resonance_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'triple resonance' _Sample_label . save_ save_hCCH-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name hCCH-COSY _Sample_label . save_ save_HcCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name HcCH-TOCSY _Sample_label . save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 0.1 pH temperature 310 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 water C 13 protons ppm 0.0 internal indirect . . . 0.251449530 water H 1 protons ppm 4.69 internal direct . . . 1.0 water N 15 protons ppm 0.0 internal 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H15N HSQC' 'triple resonance' hCCH-COSY HcCH-TOCSY stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name AppA _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 5 1 LEU H H 8.213 0.007 1 2 5 1 LEU HA H 4.390 0.014 1 3 5 1 LEU HB2 H 1.672 0.007 1 4 5 1 LEU HB3 H 1.672 0.007 1 5 5 1 LEU HG H 1.677 0.008 1 6 5 1 LEU HD1 H 0.913 0.006 1 7 5 1 LEU HD2 H 0.970 0.006 1 8 5 1 LEU CA C 53.103 0.164 1 9 5 1 LEU CB C 39.737 0.151 1 10 5 1 LEU CG C 24.444 0.072 1 11 5 1 LEU CD1 C 20.948 0.015 1 12 5 1 LEU CD2 C 22.322 0.028 1 13 5 1 LEU N N 121.557 0.058 1 14 6 2 GLU H H 8.146 0.007 1 15 6 2 GLU HA H 4.316 0.012 1 16 6 2 GLU HB2 H 1.986 0.008 1 17 6 2 GLU HB3 H 2.127 0.015 1 18 6 2 GLU HG2 H 2.353 0.001 1 19 6 2 GLU HG3 H 2.304 0.024 1 20 6 2 GLU CA C 53.984 0.039 1 21 6 2 GLU CB C 27.764 0.044 1 22 6 2 GLU CG C 31.686 0.022 1 23 6 2 GLU N N 120.947 0.048 1 24 7 3 ALA H H 8.112 0.009 1 25 7 3 ALA HA H 4.347 0.005 1 26 7 3 ALA HB H 1.437 0.018 1 27 7 3 ALA CA C 49.993 0.041 1 28 7 3 ALA CB C 16.847 0.078 1 29 7 3 ALA N N 123.901 0.037 1 30 8 4 ASP H H 8.258 0.009 1 31 8 4 ASP HA H 4.691 0.004 1 32 8 4 ASP HB2 H 2.695 0.018 1 33 8 4 ASP HB3 H 2.792 0.010 1 34 8 4 ASP CA C 51.733 0.044 1 35 8 4 ASP CB C 38.677 0.069 1 36 8 4 ASP N N 119.407 0.033 1 37 9 5 VAL H H 8.095 0.008 1 38 9 5 VAL HA H 4.252 0.018 1 39 9 5 VAL HB H 2.241 0.016 1 40 9 5 VAL HG1 H 1.003 0.022 1 41 9 5 VAL HG2 H 1.010 0.002 1 42 9 5 VAL CA C 60.030 0.029 1 43 9 5 VAL CB C 29.855 0.038 1 44 9 5 VAL CG1 C 17.599 0.045 1 45 9 5 VAL CG2 C 18.595 0.051 1 46 9 5 VAL N N 119.866 0.059 1 47 10 6 THR H H 8.300 0.007 1 48 10 6 THR HA H 4.356 0.020 1 49 10 6 THR HB H 4.249 0.093 1 50 10 6 THR HG2 H 1.280 0.021 1 51 10 6 THR CA C 60.035 0.029 1 52 10 6 THR CB C 67.040 0.062 1 53 10 6 THR CG2 C 19.034 0.058 1 54 10 6 THR N N 116.626 0.049 1 55 11 7 MET H H 8.307 0.007 1 56 11 7 MET HA H 4.595 0.033 1 57 11 7 MET HB2 H 2.117 0.014 1 58 11 7 MET HB3 H 2.184 0.021 1 59 11 7 MET HG2 H 2.586 0.003 1 60 11 7 MET HG3 H 2.671 0.015 1 61 11 7 MET HE H 2.158 0.021 1 62 11 7 MET CA C 53.100 0.031 1 63 11 7 MET CB C 30.239 0.113 1 64 11 7 MET CG C 29.617 0.122 1 65 11 7 MET CE C 14.530 0.025 1 66 11 7 MET N N 122.250 0.050 1 67 12 8 THR H H 8.156 0.007 1 68 12 8 THR HA H 4.432 0.028 1 69 12 8 THR HB H 4.333 0.020 1 70 12 8 THR HG2 H 1.272 0.026 1 71 12 8 THR CA C 59.476 0.037 1 72 12 8 THR CB C 67.321 0.064 1 73 12 8 THR CG2 C 18.969 0.032 1 74 12 8 THR N N 114.018 0.063 1 75 13 9 GLY H H 8.419 0.010 1 76 13 9 GLY HA2 H 4.122 0.015 2 77 13 9 GLY HA3 H 4.122 0.015 2 78 13 9 GLY CA C 42.930 0.043 1 79 13 9 GLY N N 110.899 0.049 1 80 14 10 SER H H 8.177 0.009 1 81 14 10 SER HA H 4.589 0.024 1 82 14 10 SER HB2 H 3.917 0.018 1 83 14 10 SER HB3 H 3.968 0.013 1 84 14 10 SER CA C 55.599 0.066 1 85 14 10 SER CB C 61.469 0.031 1 86 14 10 SER N N 115.182 0.039 1 87 15 11 ASP H H 8.327 0.009 1 88 15 11 ASP HA H 4.588 0.004 1 89 15 11 ASP HB2 H 2.645 0.018 1 90 15 11 ASP HB3 H 2.732 0.037 1 91 15 11 ASP CA C 52.377 0.057 1 92 15 11 ASP CB C 38.699 0.084 1 93 15 11 ASP N N 122.113 0.042 1 94 16 12 LEU H H 8.083 0.009 1 95 16 12 LEU HA H 4.785 0.016 1 96 16 12 LEU HB2 H 1.279 0.014 1 97 16 12 LEU HB3 H 1.830 0.014 1 98 16 12 LEU HG H 1.553 0.006 1 99 16 12 LEU HD1 H 0.763 0.009 1 100 16 12 LEU HD2 H 0.788 0.005 1 101 16 12 LEU CA C 51.744 0.117 1 102 16 12 LEU CB C 44.044 0.076 1 103 16 12 LEU CG C 23.907 0.109 1 104 16 12 LEU CD1 C 21.131 0.118 1 105 16 12 LEU CD2 C 22.741 0.046 1 106 16 12 LEU N N 119.757 0.068 1 107 17 13 VAL H H 9.105 0.013 1 108 17 13 VAL HA H 5.238 0.015 1 109 17 13 VAL HB H 2.183 0.017 1 110 17 13 VAL HG1 H 0.875 0.013 1 111 17 13 VAL HG2 H 0.952 0.015 1 112 17 13 VAL CA C 56.468 0.078 1 113 17 13 VAL CB C 33.866 0.068 1 114 17 13 VAL CG1 C 17.052 0.062 1 115 17 13 VAL CG2 C 19.147 0.037 1 116 17 13 VAL N N 117.949 0.061 1 117 18 14 SER H H 9.021 0.010 1 118 18 14 SER HA H 5.704 0.023 1 119 18 14 SER HB2 H 3.712 0.014 1 120 18 14 SER HB3 H 3.865 0.010 1 121 18 14 SER CA C 52.946 0.050 1 122 18 14 SER CB C 63.774 0.094 1 123 18 14 SER N N 113.632 0.033 1 124 19 15 CYS H H 9.411 0.020 1 125 19 15 CYS HA H 5.275 0.023 1 126 19 15 CYS HB2 H 2.665 0.007 1 127 19 15 CYS HB3 H 2.955 0.011 1 128 19 15 CYS CA C 54.392 0.050 1 129 19 15 CYS CB C 27.350 0.074 1 130 19 15 CYS N N 124.758 0.056 1 131 20 16 CYS H H 8.751 0.012 1 132 20 16 CYS HA H 5.892 0.019 1 133 20 16 CYS HB2 H 2.349 0.018 1 134 20 16 CYS HB3 H 2.349 0.018 1 135 20 16 CYS CA C 52.506 0.102 1 136 20 16 CYS CB C 27.314 0.082 1 137 20 16 CYS N N 126.331 0.063 1 138 21 17 TYR H H 8.759 0.009 1 139 21 17 TYR HA H 5.467 0.021 1 140 21 17 TYR HB2 H 2.471 0.014 1 141 21 17 TYR HB3 H 3.053 0.018 1 142 21 17 TYR HD1 H 6.728 0.010 1 143 21 17 TYR HD2 H 6.728 0.010 1 144 21 17 TYR HE1 H 6.683 0.012 1 145 21 17 TYR HE2 H 6.683 0.012 1 146 21 17 TYR CA C 53.446 0.066 1 147 21 17 TYR CB C 40.465 0.172 1 148 21 17 TYR N N 125.241 0.056 1 149 22 18 ARG H H 8.694 0.010 1 150 22 18 ARG HA H 5.713 0.013 1 151 22 18 ARG HB2 H 1.629 0.012 1 152 22 18 ARG HB3 H 1.815 0.016 1 153 22 18 ARG HG2 H 1.712 0.008 1 154 22 18 ARG HG3 H 1.712 0.008 1 155 22 18 ARG HD2 H 3.224 0.012 1 156 22 18 ARG HD3 H 3.224 0.012 1 157 22 18 ARG HE H 7.262 0.008 1 158 22 18 ARG CA C 50.658 0.066 1 159 22 18 ARG CB C 32.101 0.105 1 160 22 18 ARG CG C 24.011 0.092 1 161 22 18 ARG CD C 41.534 0.055 1 162 22 18 ARG N N 117.915 0.051 1 163 22 18 ARG NE N 85.426 0.000 1 164 23 19 SER H H 9.670 0.011 1 165 23 19 SER HA H 5.110 0.017 1 166 23 19 SER HB2 H 3.730 0.033 1 167 23 19 SER HB3 H 3.827 0.014 1 168 23 19 SER CA C 54.763 0.109 1 169 23 19 SER CB C 63.683 0.108 1 170 23 19 SER N N 119.255 0.042 1 171 24 20 LEU H H 8.824 0.010 1 172 24 20 LEU HA H 5.106 0.019 1 173 24 20 LEU HB2 H 1.709 0.029 1 174 24 20 LEU HB3 H 1.709 0.029 1 175 24 20 LEU HG H 1.742 0.046 1 176 24 20 LEU HD1 H 0.918 0.019 1 177 24 20 LEU HD2 H 0.975 0.034 1 178 24 20 LEU CA C 50.675 0.078 1 179 24 20 LEU CB C 40.354 0.041 1 180 24 20 LEU CG C 24.096 0.061 1 181 24 20 LEU CD1 C 20.974 0.085 1 182 24 20 LEU CD2 C 22.203 0.145 1 183 24 20 LEU N N 119.064 0.041 1 184 25 21 ALA H H 8.442 0.013 1 185 25 21 ALA HA H 4.668 0.034 1 186 25 21 ALA HB H 1.285 0.013 1 187 25 21 ALA CA C 50.118 0.131 1 188 25 21 ALA CB C 17.807 0.070 1 189 25 21 ALA N N 127.607 0.063 1 190 26 22 ALA H H 8.392 0.010 1 191 26 22 ALA HA H 4.608 0.015 1 192 26 22 ALA HB H 1.538 0.012 1 193 26 22 ALA CA C 48.317 0.037 1 194 26 22 ALA CB C 14.936 0.041 1 195 26 22 ALA N N 126.786 0.035 1 196 27 23 PRO HA H 4.465 0.022 1 197 27 23 PRO HB2 H 2.057 0.033 1 198 27 23 PRO HB3 H 2.433 0.021 1 199 27 23 PRO HG2 H 2.110 0.004 1 200 27 23 PRO HG3 H 2.169 0.004 1 201 27 23 PRO HD2 H 3.819 0.085 1 202 27 23 PRO HD3 H 3.919 0.063 1 203 27 23 PRO CA C 61.758 0.048 1 204 27 23 PRO CB C 29.215 0.068 1 205 27 23 PRO CG C 24.897 0.126 1 206 27 23 PRO CD C 47.975 0.029 1 207 28 24 ASP H H 8.312 0.005 1 208 28 24 ASP HA H 4.666 0.025 1 209 28 24 ASP HB2 H 2.658 0.017 1 210 28 24 ASP HB3 H 2.967 0.025 1 211 28 24 ASP CA C 49.839 0.099 1 212 28 24 ASP CB C 36.983 0.053 1 213 28 24 ASP N N 115.095 0.045 1 214 29 25 LEU H H 7.123 0.008 1 215 29 25 LEU HA H 4.373 0.020 1 216 29 25 LEU HB2 H 1.648 0.013 1 217 29 25 LEU HB3 H 1.945 0.005 1 218 29 25 LEU HG H 1.254 0.018 1 219 29 25 LEU HD1 H 0.897 0.014 1 220 29 25 LEU CA C 53.759 0.102 1 221 29 25 LEU CB C 40.145 0.123 1 222 29 25 LEU CG C 23.263 0.025 1 223 29 25 LEU CD1 C 23.356 0.097 1 224 29 25 LEU CD2 C 23.236 0.016 1 225 29 25 LEU N N 120.194 0.038 1 226 30 26 THR H H 9.298 0.014 1 227 30 26 THR HA H 4.850 0.009 1 228 30 26 THR HB H 4.775 0.018 1 229 30 26 THR HG2 H 1.463 0.004 1 230 30 26 THR CA C 56.998 0.014 1 231 30 26 THR CB C 70.753 0.057 1 232 30 26 THR CG2 C 19.167 0.014 1 233 30 26 THR N N 115.908 0.049 1 234 31 27 LEU H H 8.856 0.011 1 235 31 27 LEU HA H 4.002 0.029 1 236 31 27 LEU HB2 H 1.522 0.015 1 237 31 27 LEU HB3 H 1.850 0.010 1 238 31 27 LEU HG H 1.670 0.011 1 239 31 27 LEU HD1 H 0.793 0.009 1 240 31 27 LEU HD2 H 1.018 0.009 1 241 31 27 LEU CA C 55.463 0.120 1 242 31 27 LEU CB C 38.896 0.113 1 243 31 27 LEU CG C 24.274 0.085 1 244 31 27 LEU CD1 C 20.909 0.075 1 245 31 27 LEU CD2 C 22.165 0.069 1 246 31 27 LEU N N 121.141 0.030 1 247 32 28 ARG H H 8.192 0.011 1 248 32 28 ARG HA H 3.987 0.014 1 249 32 28 ARG HB2 H 1.947 0.023 1 250 32 28 ARG HB3 H 1.947 0.023 1 251 32 28 ARG HG2 H 1.659 0.031 1 252 32 28 ARG HG3 H 1.659 0.031 1 253 32 28 ARG HD2 H 3.242 0.016 1 254 32 28 ARG HD3 H 3.242 0.016 1 255 32 28 ARG CA C 56.130 0.095 1 256 32 28 ARG CB C 27.705 0.105 1 257 32 28 ARG CG C 24.285 0.125 1 258 32 28 ARG CD C 39.308 0.275 1 259 32 28 ARG N N 118.171 0.044 1 260 33 29 ASP H H 7.743 0.013 1 261 33 29 ASP HA H 4.571 0.013 1 262 33 29 ASP HB2 H 2.464 0.005 1 263 33 29 ASP HB3 H 3.208 0.010 1 264 33 29 ASP CA C 55.160 0.052 1 265 33 29 ASP CB C 39.674 0.094 1 266 33 29 ASP N N 118.032 0.024 1 267 34 30 LEU H H 7.659 0.012 1 268 34 30 LEU HA H 4.031 0.008 1 269 34 30 LEU HB2 H 1.550 0.018 1 270 34 30 LEU HB3 H 1.829 0.010 1 271 34 30 LEU HD1 H 0.736 0.007 1 272 34 30 LEU HD2 H 0.633 0.009 1 273 34 30 LEU CA C 55.355 0.129 1 274 34 30 LEU CB C 39.064 0.140 1 275 34 30 LEU CG C 24.257 0.080 1 276 34 30 LEU CD1 C 22.068 0.041 1 277 34 30 LEU CD2 C 22.404 0.083 1 278 34 30 LEU N N 117.891 0.064 1 279 35 31 LEU H H 8.594 0.016 1 280 35 31 LEU HA H 4.019 0.035 1 281 35 31 LEU HB2 H 1.635 0.017 1 282 35 31 LEU HB3 H 1.971 0.005 1 283 35 31 LEU HG H 1.895 0.009 1 284 35 31 LEU HD1 H 1.000 0.014 1 285 35 31 LEU HD2 H 1.012 0.008 1 286 35 31 LEU CA C 55.204 0.121 1 287 35 31 LEU CB C 37.857 0.086 1 288 35 31 LEU CG C 23.961 0.211 1 289 35 31 LEU CD1 C 19.831 0.093 1 290 35 31 LEU CD2 C 21.041 0.094 1 291 35 31 LEU N N 119.052 0.056 1 292 36 32 ASP H H 8.565 0.009 1 293 36 32 ASP HA H 4.451 0.011 1 294 36 32 ASP HB2 H 2.745 0.012 1 295 36 32 ASP HB3 H 3.067 0.039 1 296 36 32 ASP CA C 55.002 0.096 1 297 36 32 ASP CB C 37.585 0.151 1 298 36 32 ASP N N 121.362 0.044 1 299 37 33 ILE H H 7.886 0.011 1 300 37 33 ILE HA H 2.988 0.022 1 301 37 33 ILE HB H 1.820 0.022 1 302 37 33 ILE HG12 H 0.200 0.015 1 303 37 33 ILE HG13 H 1.987 0.021 1 304 37 33 ILE HG2 H -0.674 0.020 1 305 37 33 ILE HD1 H 0.445 0.015 1 306 37 33 ILE CA C 63.744 0.053 1 307 37 33 ILE CB C 34.834 0.066 1 308 37 33 ILE CG1 C 25.350 0.089 1 309 37 33 ILE CG2 C 12.543 0.050 1 310 37 33 ILE CD1 C 11.682 0.035 1 311 37 33 ILE N N 121.234 0.051 1 312 38 34 VAL H H 8.440 0.009 1 313 38 34 VAL HA H 3.547 0.024 1 314 38 34 VAL HB H 2.380 0.016 1 315 38 34 VAL HG1 H 1.203 0.019 1 316 38 34 VAL CA C 65.125 0.061 1 317 38 34 VAL CB C 29.138 0.110 1 318 38 34 VAL CG1 C 21.668 0.079 1 319 38 34 VAL CG2 C 19.149 0.000 1 320 38 34 VAL N N 122.768 0.038 1 321 39 35 GLU H H 8.797 0.008 1 322 39 35 GLU HA H 4.034 0.033 1 323 39 35 GLU HB2 H 2.152 0.009 1 324 39 35 GLU HB3 H 2.255 0.009 1 325 39 35 GLU HG2 H 2.377 0.006 1 326 39 35 GLU HG3 H 2.510 0.003 1 327 39 35 GLU CA C 56.979 0.088 1 328 39 35 GLU CB C 26.975 0.115 1 329 39 35 GLU CG C 33.247 0.013 1 330 39 35 GLU N N 120.318 0.031 1 331 40 36 THR H H 8.083 0.010 1 332 40 36 THR HA H 4.003 0.018 1 333 40 36 THR HB H 4.022 0.019 1 334 40 36 THR HG2 H 1.273 0.030 1 335 40 36 THR CA C 63.407 0.066 1 336 40 36 THR CB C 66.609 0.042 1 337 40 36 THR CG2 C 18.920 0.053 1 338 40 36 THR N N 114.871 0.040 1 339 41 37 SER H H 7.794 0.015 1 340 41 37 SER HA H 3.559 0.028 1 341 41 37 SER HB2 H 3.550 0.002 1 342 41 37 SER HB3 H 3.550 0.002 1 343 41 37 SER CA C 59.630 0.112 1 344 41 37 SER CB C 59.943 0.000 1 345 41 37 SER N N 117.881 0.064 1 346 42 38 GLN H H 8.716 0.019 1 347 42 38 GLN HA H 3.793 0.024 1 348 42 38 GLN HB2 H 2.178 0.019 1 349 42 38 GLN HB3 H 2.361 0.024 1 350 42 38 GLN HG2 H 2.659 0.021 1 351 42 38 GLN HG3 H 2.659 0.021 1 352 42 38 GLN HE21 H 7.043 0.017 1 353 42 38 GLN HE22 H 7.690 0.009 1 354 42 38 GLN CA C 56.779 0.066 1 355 42 38 GLN CB C 25.894 0.075 1 356 42 38 GLN CG C 31.730 0.103 1 357 42 38 GLN N N 120.772 0.069 1 358 42 38 GLN NE2 N 111.174 0.042 1 359 43 39 ALA H H 6.912 0.016 1 360 43 39 ALA HA H 4.259 0.015 1 361 43 39 ALA HB H 1.574 0.004 1 362 43 39 ALA CA C 52.031 0.032 1 363 43 39 ALA CB C 16.074 0.064 1 364 43 39 ALA N N 119.082 0.061 1 365 44 40 HIS H H 8.200 0.020 1 366 44 40 HIS HA H 4.211 0.017 1 367 44 40 HIS HB2 H 3.203 0.016 1 368 44 40 HIS HB3 H 3.342 0.023 1 369 44 40 HIS HD1 H 11.344 0.080 1 370 44 40 HIS HD2 H 7.155 0.007 1 371 44 40 HIS HE1 H 7.879 0.008 1 372 44 40 HIS CA C 57.485 0.107 1 373 44 40 HIS CB C 27.520 0.332 1 374 44 40 HIS CE1 C 135.048 0.561 1 375 44 40 HIS N N 117.493 0.073 1 376 44 40 HIS ND1 N 158.145 0.051 1 377 45 41 ASN H H 9.083 0.016 1 378 45 41 ASN HA H 4.150 0.013 1 379 45 41 ASN HB2 H 3.278 0.009 1 380 45 41 ASN HB3 H 3.278 0.009 1 381 45 41 ASN HD21 H 6.968 0.000 1 382 45 41 ASN HD22 H 7.432 0.000 1 383 45 41 ASN CA C 53.423 0.056 1 384 45 41 ASN CB C 32.148 0.064 1 385 45 41 ASN N N 117.962 0.048 1 386 45 41 ASN ND2 N 110.700 0.000 1 387 46 42 ALA H H 7.278 0.010 1 388 46 42 ALA HA H 4.324 0.020 1 389 46 42 ALA HB H 1.617 0.022 1 390 46 42 ALA CA C 52.457 0.097 1 391 46 42 ALA CB C 15.607 0.094 1 392 46 42 ALA N N 120.036 0.029 1 393 47 43 ARG H H 7.174 0.008 1 394 47 43 ARG HA H 4.148 0.009 1 395 47 43 ARG HB2 H 1.923 0.025 1 396 47 43 ARG HB3 H 1.923 0.025 1 397 47 43 ARG HG2 H 1.694 0.026 1 398 47 43 ARG HG3 H 1.694 0.026 1 399 47 43 ARG HD2 H 3.253 0.031 1 400 47 43 ARG HD3 H 3.253 0.031 1 401 47 43 ARG CA C 56.144 0.060 1 402 47 43 ARG CB C 27.629 0.066 1 403 47 43 ARG CG C 24.498 0.149 1 404 47 43 ARG CD C 40.754 0.021 1 405 47 43 ARG N N 118.368 0.024 1 406 48 44 ALA H H 8.162 0.010 1 407 48 44 ALA HA H 4.351 0.015 1 408 48 44 ALA HB H 1.127 0.018 1 409 48 44 ALA CA C 49.139 0.080 1 410 48 44 ALA CB C 16.469 0.034 1 411 48 44 ALA N N 119.451 0.043 1 412 49 45 GLN H H 7.548 0.007 1 413 49 45 GLN HA H 3.990 0.016 1 414 49 45 GLN HB2 H 2.196 0.012 1 415 49 45 GLN HB3 H 2.447 0.005 1 416 49 45 GLN HG2 H 2.330 0.023 1 417 49 45 GLN HG3 H 2.330 0.023 1 418 49 45 GLN HE21 H 6.844 0.015 1 419 49 45 GLN HE22 H 7.565 0.004 1 420 49 45 GLN CA C 54.151 0.101 1 421 49 45 GLN CB C 23.110 0.072 1 422 49 45 GLN CG C 31.609 0.071 1 423 49 45 GLN N N 113.686 0.021 1 424 49 45 GLN NE2 N 112.177 0.022 1 425 50 46 LEU H H 8.992 0.008 1 426 50 46 LEU HA H 5.588 0.010 1 427 50 46 LEU HB2 H 1.608 0.037 1 428 50 46 LEU HB3 H 1.608 0.037 1 429 50 46 LEU HG H 1.646 0.021 1 430 50 46 LEU HD1 H 0.920 0.004 1 431 50 46 LEU HD2 H 0.962 0.012 1 432 50 46 LEU CA C 50.849 0.061 1 433 50 46 LEU CB C 40.874 0.135 1 434 50 46 LEU CG C 24.475 0.092 1 435 50 46 LEU CD1 C 20.956 0.010 1 436 50 46 LEU CD2 C 22.225 0.070 1 437 50 46 LEU N N 122.128 0.034 1 438 51 47 THR H H 8.772 0.009 1 439 51 47 THR HA H 4.824 0.018 1 440 51 47 THR HB H 4.793 0.043 1 441 51 47 THR HG2 H 1.178 0.012 1 442 51 47 THR CA C 56.955 0.024 1 443 51 47 THR CB C 69.212 0.081 1 444 51 47 THR CG2 C 20.460 0.043 1 445 51 47 THR N N 112.970 0.026 1 446 52 48 GLY H H 9.075 0.008 1 447 52 48 GLY HA2 H 5.387 0.014 1 448 52 48 GLY HA3 H 5.387 0.014 1 449 52 48 GLY CA C 41.703 0.056 1 450 52 48 GLY N N 127.010 0.160 1 451 53 49 ALA H H 7.968 0.013 1 452 53 49 ALA HA H 4.180 0.013 1 453 53 49 ALA HB H 0.611 0.018 1 454 53 49 ALA CA C 48.280 0.052 1 455 53 49 ALA CB C 20.102 0.031 1 456 53 49 ALA N N 119.556 0.044 1 457 54 50 LEU H H 7.771 0.014 1 458 54 50 LEU HA H 5.270 0.022 1 459 54 50 LEU HB2 H 1.500 0.028 1 460 54 50 LEU HB3 H 1.500 0.028 1 461 54 50 LEU HG H 1.644 0.012 1 462 54 50 LEU HD1 H 0.920 0.008 1 463 54 50 LEU CA C 50.734 0.117 1 464 54 50 LEU N N 123.239 0.039 1 465 55 51 PHE H H 10.043 0.016 1 466 55 51 PHE HA H 5.770 0.099 1 467 55 51 PHE HB2 H 3.047 0.076 1 468 55 51 PHE HB3 H 3.047 0.076 1 469 55 51 PHE HD1 H 7.350 0.011 1 470 55 51 PHE HD2 H 7.350 0.011 1 471 55 51 PHE HE1 H 7.201 0.011 1 472 55 51 PHE HE2 H 7.201 0.011 1 473 55 51 PHE HZ H 6.871 0.010 1 474 55 51 PHE CA C 52.369 0.000 1 475 55 51 PHE N N 125.728 0.069 1 476 56 52 TYR H H 8.181 0.016 1 477 56 52 TYR HA H 5.539 0.013 1 478 56 52 TYR HB2 H 2.847 0.007 1 479 56 52 TYR HB3 H 2.951 0.012 1 480 56 52 TYR HD1 H 6.542 0.012 1 481 56 52 TYR HD2 H 6.542 0.012 1 482 56 52 TYR HE1 H 6.397 0.012 1 483 56 52 TYR HE2 H 6.397 0.012 1 484 56 52 TYR CA C 53.742 0.080 1 485 56 52 TYR CB C 38.672 0.052 1 486 56 52 TYR CD1 C 130.566 0.056 1 487 56 52 TYR CD2 C 130.566 0.056 1 488 56 52 TYR CE1 C 114.298 0.023 1 489 56 52 TYR CE2 C 114.298 0.023 1 490 56 52 TYR N N 121.452 0.051 1 491 57 53 SER H H 8.550 0.007 1 492 57 53 SER HA H 4.567 0.030 1 493 57 53 SER HB2 H 3.677 0.010 1 494 57 53 SER HB3 H 3.677 0.010 1 495 57 53 SER CA C 54.120 0.000 1 496 57 53 SER CB C 62.043 0.058 1 497 57 53 SER N N 120.676 0.068 1 498 58 54 GLN H H 9.273 0.012 1 499 58 54 GLN HA H 3.847 0.020 1 500 58 54 GLN HB2 H 2.081 0.010 1 501 58 54 GLN HB3 H 2.238 0.008 1 502 58 54 GLN HG2 H 2.405 0.010 1 503 58 54 GLN HG3 H 2.405 0.010 1 504 58 54 GLN HE21 H 6.870 0.012 1 505 58 54 GLN HE22 H 7.528 0.015 1 506 58 54 GLN CA C 54.236 0.058 1 507 58 54 GLN CB C 24.676 0.070 1 508 58 54 GLN CG C 31.179 0.047 1 509 58 54 GLN N N 123.473 0.046 1 510 58 54 GLN NE2 N 111.988 0.016 1 511 59 55 GLY H H 6.489 0.010 1 512 59 55 GLY HA2 H 3.508 0.016 1 513 59 55 GLY HA3 H 4.271 0.024 1 514 59 55 GLY CA C 42.945 0.070 1 515 59 55 GLY N N 124.205 0.146 1 516 60 56 VAL H H 7.752 0.012 1 517 60 56 VAL HA H 4.840 0.013 1 518 60 56 VAL HB H 2.138 0.023 1 519 60 56 VAL HG1 H 0.933 0.014 1 520 60 56 VAL CA C 58.443 0.076 1 521 60 56 VAL CB C 32.396 0.050 1 522 60 56 VAL CG1 C 18.998 0.024 1 523 60 56 VAL N N 123.535 0.051 1 524 61 57 PHE H H 8.747 0.013 1 525 61 57 PHE HA H 5.999 0.015 1 526 61 57 PHE HB2 H 2.906 0.008 1 527 61 57 PHE HB3 H 2.906 0.008 1 528 61 57 PHE HD1 H 7.711 0.010 1 529 61 57 PHE HD2 H 7.711 0.010 1 530 61 57 PHE HE1 H 7.273 0.009 1 531 61 57 PHE HE2 H 7.273 0.009 1 532 61 57 PHE HZ H 6.934 0.016 1 533 61 57 PHE CA C 54.228 0.077 1 534 61 57 PHE CB C 37.741 0.105 1 535 61 57 PHE N N 122.802 0.038 1 536 62 58 PHE H H 8.963 0.015 1 537 62 58 PHE HA H 5.285 0.019 1 538 62 58 PHE HB2 H 2.964 0.023 1 539 62 58 PHE HB3 H 2.964 0.023 1 540 62 58 PHE HD1 H 6.970 0.012 1 541 62 58 PHE HD2 H 6.970 0.012 1 542 62 58 PHE HE1 H 7.066 0.011 1 543 62 58 PHE HE2 H 7.066 0.011 1 544 62 58 PHE HZ H 7.125 0.011 1 545 62 58 PHE CA C 54.316 0.051 1 546 62 58 PHE CB C 41.178 0.114 1 547 62 58 PHE N N 120.513 0.044 1 548 63 59 GLN H H 8.498 0.010 1 549 63 59 GLN HA H 5.527 0.012 1 550 63 59 GLN HE21 H 7.073 0.008 1 551 63 59 GLN HE22 H 7.900 0.006 1 552 63 59 GLN N N 125.103 0.035 1 553 63 59 GLN NE2 N 113.342 0.054 1 554 64 60 TRP H H 8.695 0.013 1 555 64 60 TRP HA H 5.408 0.009 1 556 64 60 TRP HB2 H 3.003 0.019 1 557 64 60 TRP HB3 H 3.003 0.019 1 558 64 60 TRP HD1 H 6.853 0.014 1 559 64 60 TRP HE1 H 10.650 0.029 1 560 64 60 TRP HE3 H 7.800 0.010 1 561 64 60 TRP HZ2 H 7.141 0.012 1 562 64 60 TRP HZ3 H 7.091 0.011 1 563 64 60 TRP HH2 H 7.497 0.011 1 564 64 60 TRP CA C 54.547 0.046 1 565 64 60 TRP CB C 27.477 0.072 1 566 64 60 TRP CE3 C 118.389 0.058 1 567 64 60 TRP N N 124.541 0.092 1 568 64 60 TRP NE1 N 108.661 0.028 1 569 65 61 LEU H H 9.573 0.029 1 570 65 61 LEU HA H 5.312 0.027 1 571 65 61 LEU HB2 H 1.630 0.007 1 572 65 61 LEU HB3 H 1.754 0.017 1 573 65 61 LEU HG H 1.781 0.019 1 574 65 61 LEU HD1 H 0.952 0.015 1 575 65 61 LEU HD2 H 0.987 0.010 1 576 65 61 LEU CA C 52.317 0.107 1 577 65 61 LEU CB C 44.999 0.096 1 578 65 61 LEU CG C 25.420 0.070 1 579 65 61 LEU CD1 C 22.457 0.016 1 580 65 61 LEU CD2 C 23.510 0.141 1 581 65 61 LEU N N 127.410 0.050 1 582 66 62 GLU H H 8.905 0.016 1 583 66 62 GLU HA H 5.865 0.016 1 584 66 62 GLU HB2 H 2.023 0.013 1 585 66 62 GLU HB3 H 2.461 0.016 1 586 66 62 GLU HG2 H 2.444 0.009 1 587 66 62 GLU HG3 H 2.444 0.009 1 588 66 62 GLU CA C 50.941 0.063 1 589 66 62 GLU CB C 30.400 0.097 1 590 66 62 GLU CG C 33.658 0.070 1 591 66 62 GLU N N 117.936 0.049 1 592 67 63 GLY H H 8.583 0.012 1 593 67 63 GLY HA2 H 4.582 0.011 1 594 67 63 GLY HA3 H 3.998 0.010 1 595 67 63 GLY CA C 42.463 0.043 1 596 67 63 GLY N N 126.478 0.022 1 597 68 64 HIS H H 9.438 0.015 1 598 68 64 HIS HA H 5.133 0.010 1 599 68 64 HIS HB2 H 3.195 0.011 1 600 68 64 HIS HB3 H 3.388 0.006 1 601 68 64 HIS HD2 H 7.412 0.008 1 602 68 64 HIS HE1 H 7.991 0.015 1 603 68 64 HIS CA C 53.364 0.044 1 604 68 64 HIS CB C 28.461 0.140 1 605 68 64 HIS CE1 C 136.413 0.000 1 606 68 64 HIS N N 123.604 0.057 1 607 69 65 PRO HA H 4.114 0.021 1 608 69 65 PRO HB2 H 2.026 0.010 1 609 69 65 PRO HB3 H 2.314 0.014 1 610 69 65 PRO HG2 H 1.994 0.032 1 611 69 65 PRO HG3 H 1.994 0.032 1 612 69 65 PRO HD2 H 2.788 0.022 1 613 69 65 PRO HD3 H 3.411 0.012 1 614 69 65 PRO CA C 63.308 0.048 1 615 69 65 PRO CB C 29.116 0.115 1 616 69 65 PRO CG C 24.858 0.092 1 617 69 65 PRO CD C 47.717 0.068 1 618 70 66 ALA H H 10.275 0.044 1 619 70 66 ALA HA H 4.325 0.016 1 620 70 66 ALA HB H 1.634 0.016 1 621 70 66 ALA CA C 52.615 0.080 1 622 70 66 ALA CB C 15.554 0.082 1 623 70 66 ALA N N 122.422 0.047 1 624 71 67 ALA H H 7.408 0.007 1 625 71 67 ALA HA H 4.415 0.016 1 626 71 67 ALA HB H 1.758 0.014 1 627 71 67 ALA CA C 51.998 0.078 1 628 71 67 ALA CB C 16.501 0.065 1 629 71 67 ALA N N 122.142 0.029 1 630 72 68 VAL H H 8.350 0.014 1 631 72 68 VAL HA H 3.444 0.022 1 632 72 68 VAL HB H 1.834 0.020 1 633 72 68 VAL HG1 H 0.799 0.018 1 634 72 68 VAL HG2 H 0.743 0.011 1 635 72 68 VAL CA C 63.901 0.071 1 636 72 68 VAL CB C 29.340 0.058 1 637 72 68 VAL CG1 C 18.779 0.049 1 638 72 68 VAL CG2 C 20.463 0.044 1 639 72 68 VAL N N 120.524 0.034 1 640 73 69 ALA H H 8.255 0.012 1 641 73 69 ALA HA H 4.010 0.017 1 642 73 69 ALA HB H 1.488 0.015 1 643 73 69 ALA CA C 52.598 0.054 1 644 73 69 ALA CB C 15.416 0.046 1 645 73 69 ALA N N 120.562 0.021 1 646 74 70 GLU H H 7.733 0.011 1 647 74 70 GLU HA H 3.957 0.011 1 648 74 70 GLU HB2 H 2.132 0.017 1 649 74 70 GLU HB3 H 2.246 0.003 1 650 74 70 GLU HG2 H 2.050 0.003 1 651 74 70 GLU HG3 H 2.324 0.003 1 652 74 70 GLU CA C 56.942 0.048 1 653 74 70 GLU CB C 26.974 0.044 1 654 74 70 GLU CG C 32.276 0.082 1 655 74 70 GLU N N 118.034 0.028 1 656 75 71 VAL H H 7.657 0.013 1 657 75 71 VAL HA H 3.681 0.015 1 658 75 71 VAL HB H 2.023 0.028 1 659 75 71 VAL HG1 H 0.944 0.017 1 660 75 71 VAL HG2 H 0.862 0.030 1 661 75 71 VAL CA C 63.248 0.174 1 662 75 71 VAL CB C 28.528 0.086 1 663 75 71 VAL CG1 C 19.097 0.068 1 664 75 71 VAL CG2 C 20.654 0.059 1 665 75 71 VAL N N 119.401 0.042 1 666 76 72 MET H H 8.490 0.015 1 667 76 72 MET HA H 4.352 0.012 1 668 76 72 MET HB2 H 1.762 0.027 1 669 76 72 MET HB3 H 2.087 0.018 1 670 76 72 MET HG2 H 2.363 0.013 1 671 76 72 MET HG3 H 2.587 0.006 1 672 76 72 MET HE H 1.370 0.016 1 673 76 72 MET CA C 53.413 0.076 1 674 76 72 MET CB C 26.471 0.059 1 675 76 72 MET CG C 31.128 0.021 1 676 76 72 MET CE C 11.374 0.033 1 677 76 72 MET N N 121.180 0.035 1 678 77 73 SER H H 7.864 0.017 1 679 77 73 SER HA H 4.123 0.022 1 680 77 73 SER HB2 H 3.893 0.030 1 681 77 73 SER HB3 H 3.893 0.030 1 682 77 73 SER CA C 58.981 0.051 1 683 77 73 SER CB C 59.865 0.111 1 684 77 73 SER N N 115.643 0.028 1 685 78 74 HIS H H 7.155 0.005 1 686 78 74 HIS HA H 4.264 0.023 1 687 78 74 HIS HB2 H 3.230 0.008 1 688 78 74 HIS HB3 H 3.286 0.000 1 689 78 74 HIS HD2 H 6.468 0.010 1 690 78 74 HIS HE1 H 7.177 0.015 1 691 78 74 HIS CA C 54.868 0.034 1 692 78 74 HIS CB C 26.112 0.033 1 693 78 74 HIS CE1 C 134.496 0.523 1 694 78 74 HIS N N 119.360 0.035 1 695 79 75 ILE H H 8.559 0.016 1 696 79 75 ILE HA H 3.607 0.029 1 697 79 75 ILE HB H 1.486 0.017 1 698 79 75 ILE HG12 H -0.909 0.017 1 699 79 75 ILE HG13 H 1.130 0.024 1 700 79 75 ILE HG2 H 0.094 0.016 1 701 79 75 ILE HD1 H 0.161 0.012 1 702 79 75 ILE CA C 62.298 0.053 1 703 79 75 ILE CB C 35.540 0.052 1 704 79 75 ILE CG1 C 25.966 0.070 1 705 79 75 ILE CG2 C 14.694 0.062 1 706 79 75 ILE CD1 C 11.940 0.025 1 707 79 75 ILE N N 122.967 0.047 1 708 80 76 GLN H H 8.429 0.023 1 709 80 76 GLN HA H 3.710 0.021 1 710 80 76 GLN HB2 H 1.994 0.008 1 711 80 76 GLN HB3 H 2.061 0.008 1 712 80 76 GLN HG2 H 2.048 0.007 1 713 80 76 GLN HG3 H 2.328 0.011 1 714 80 76 GLN HE21 H 6.646 0.009 1 715 80 76 GLN HE22 H 6.824 0.022 1 716 80 76 GLN CA C 56.692 0.024 1 717 80 76 GLN CB C 26.233 0.102 1 718 80 76 GLN CG C 32.338 0.079 1 719 80 76 GLN N N 117.823 0.059 1 720 80 76 GLN NE2 N 108.604 0.048 1 721 81 77 ARG H H 7.028 0.008 1 722 81 77 ARG HA H 4.548 0.038 1 723 81 77 ARG HB2 H 1.832 0.013 1 724 81 77 ARG HB3 H 1.971 0.013 1 725 81 77 ARG HG2 H 1.723 0.021 1 726 81 77 ARG HG3 H 1.723 0.021 1 727 81 77 ARG HD2 H 3.241 0.015 1 728 81 77 ARG HD3 H 3.241 0.015 1 729 81 77 ARG CA C 52.633 0.115 1 730 81 77 ARG CB C 28.318 0.097 1 731 81 77 ARG CG C 24.441 0.002 1 732 81 77 ARG CD C 40.749 0.005 1 733 81 77 ARG N N 114.864 0.017 1 734 82 78 ASP H H 7.328 0.013 1 735 82 78 ASP HA H 4.490 0.023 1 736 82 78 ASP HB2 H 2.684 0.011 1 737 82 78 ASP HB3 H 2.894 0.050 1 738 82 78 ASP CA C 52.390 0.079 1 739 82 78 ASP CB C 40.440 0.110 1 740 82 78 ASP N N 124.611 0.054 1 741 83 79 ARG H H 8.669 0.038 1 742 83 79 ARG HA H 4.628 0.028 1 743 83 79 ARG HB2 H 2.070 0.008 1 744 83 79 ARG HB3 H 2.143 0.018 1 745 83 79 ARG HG2 H 1.923 0.014 1 746 83 79 ARG HG3 H 1.923 0.014 1 747 83 79 ARG HD2 H 3.277 0.036 1 748 83 79 ARG HD3 H 3.277 0.036 1 749 83 79 ARG CA C 54.791 0.073 1 750 83 79 ARG CB C 26.830 0.094 1 751 83 79 ARG CG C 24.292 0.085 1 752 83 79 ARG CD C 40.408 0.107 1 753 83 79 ARG N N 124.872 0.045 1 754 84 80 ARG H H 9.602 0.005 1 755 84 80 ARG HA H 4.193 0.024 1 756 84 80 ARG HB2 H 2.097 0.010 1 757 84 80 ARG HB3 H 2.097 0.010 1 758 84 80 ARG HG2 H 1.681 0.020 1 759 84 80 ARG HG3 H 1.681 0.020 1 760 84 80 ARG HD2 H 3.266 0.000 1 761 84 80 ARG HD3 H 3.266 0.000 1 762 84 80 ARG HE H 9.057 0.003 1 763 84 80 ARG CA C 55.933 0.169 1 764 84 80 ARG CB C 26.832 0.096 1 765 84 80 ARG CG C 24.450 0.080 1 766 84 80 ARG CD C 40.749 0.005 1 767 84 80 ARG N N 121.363 0.049 1 768 84 80 ARG NE N 82.838 0.021 1 769 85 81 HIS H H 8.301 0.010 1 770 85 81 HIS HA H 5.508 0.022 1 771 85 81 HIS HB2 H 3.494 0.007 1 772 85 81 HIS HB3 H 3.785 0.018 1 773 85 81 HIS HD1 H 11.112 0.027 1 774 85 81 HIS HD2 H 7.179 0.011 1 775 85 81 HIS HE1 H 7.534 0.014 1 776 85 81 HIS CA C 51.245 0.071 1 777 85 81 HIS CB C 31.894 0.105 1 778 85 81 HIS CE1 C 138.775 0.135 1 779 85 81 HIS N N 114.481 0.032 1 780 85 81 HIS ND1 N 163.452 0.059 1 781 86 82 SER H H 9.307 0.010 1 782 86 82 SER HA H 4.776 0.020 1 783 86 82 SER HB2 H 3.941 0.010 1 784 86 82 SER HB3 H 4.080 0.004 1 785 86 82 SER CA C 54.551 0.109 1 786 86 82 SER CB C 64.035 0.041 1 787 86 82 SER N N 111.793 0.038 1 788 87 83 ASN H H 8.913 0.009 1 789 87 83 ASN HA H 4.191 0.019 1 790 87 83 ASN HB2 H 2.765 0.015 1 791 87 83 ASN HB3 H 3.083 0.015 1 792 87 83 ASN HD21 H 6.918 0.009 1 793 87 83 ASN HD22 H 7.364 0.006 1 794 87 83 ASN CA C 51.826 0.080 1 795 87 83 ASN CB C 34.480 0.045 1 796 87 83 ASN N N 116.242 0.027 1 797 87 83 ASN ND2 N 112.279 0.061 1 798 88 84 VAL H H 7.918 0.013 1 799 88 84 VAL HA H 3.695 0.019 1 800 88 84 VAL HB H 1.764 0.020 1 801 88 84 VAL HG1 H 0.130 0.017 1 802 88 84 VAL HG2 H 0.217 0.013 1 803 88 84 VAL CA C 61.490 0.070 1 804 88 84 VAL CB C 28.063 0.043 1 805 88 84 VAL CG1 C 17.832 0.147 1 806 88 84 VAL CG2 C 17.718 0.012 1 807 88 84 VAL N N 117.849 0.053 1 808 89 85 GLU H H 9.592 0.014 1 809 89 85 GLU HA H 4.619 0.025 1 810 89 85 GLU HB2 H 1.945 0.015 1 811 89 85 GLU HB3 H 2.063 0.010 1 812 89 85 GLU HG2 H 2.050 0.005 1 813 89 85 GLU HG3 H 2.303 0.015 1 814 89 85 GLU CA C 52.153 0.079 1 815 89 85 GLU CB C 29.523 0.098 1 816 89 85 GLU CG C 33.462 0.077 1 817 89 85 GLU N N 111.156 0.015 1 818 90 86 ILE H H 8.717 0.009 1 819 90 86 ILE HA H 4.057 0.009 1 820 90 86 ILE HB H 1.906 0.016 1 821 90 86 ILE HG12 H 1.050 0.017 1 822 90 86 ILE HG13 H 1.462 0.020 1 823 90 86 ILE HG2 H 0.934 0.006 1 824 90 86 ILE HD1 H 0.649 0.014 1 825 90 86 ILE CA C 59.586 0.052 1 826 90 86 ILE CB C 34.185 0.062 1 827 90 86 ILE CG1 C 25.490 0.050 1 828 90 86 ILE CG2 C 15.094 0.045 1 829 90 86 ILE CD1 C 9.235 0.053 1 830 90 86 ILE N N 125.782 0.018 1 831 91 87 LEU H H 9.338 0.011 1 832 91 87 LEU HA H 4.474 0.018 1 833 91 87 LEU HB2 H 1.582 0.011 1 834 91 87 LEU HB3 H 1.582 0.011 1 835 91 87 LEU HG H 1.691 0.013 1 836 91 87 LEU HD1 H 0.907 0.019 1 837 91 87 LEU HD2 H 0.722 0.001 1 838 91 87 LEU CA C 52.992 0.072 1 839 91 87 LEU CB C 40.447 0.090 1 840 91 87 LEU CG C 24.289 0.128 1 841 91 87 LEU CD1 C 20.838 0.072 1 842 91 87 LEU CD2 C 22.073 0.027 1 843 91 87 LEU N N 110.658 0.033 1 844 92 88 ALA H H 7.727 0.008 1 845 92 88 ALA HA H 4.601 0.018 1 846 92 88 ALA HB H 1.424 0.016 1 847 92 88 ALA CA C 50.251 0.044 1 848 92 88 ALA CB C 19.610 0.057 1 849 92 88 ALA N N 119.055 0.030 1 850 93 89 GLU H H 8.433 0.006 1 851 93 89 GLU HA H 5.191 0.017 1 852 93 89 GLU HB2 H 2.058 0.013 1 853 93 89 GLU HB3 H 2.247 0.003 1 854 93 89 GLU HG2 H 2.173 0.008 1 855 93 89 GLU HG3 H 2.241 0.006 1 856 93 89 GLU CA C 53.606 0.091 1 857 93 89 GLU CB C 29.847 0.065 1 858 93 89 GLU CG C 34.448 0.102 1 859 93 89 GLU N N 122.434 0.007 1 860 94 90 GLU H H 8.713 0.019 1 861 94 90 GLU HA H 4.906 0.025 1 862 94 90 GLU HB2 H 2.023 0.005 1 863 94 90 GLU HB3 H 2.217 0.005 1 864 94 90 GLU HG2 H 2.278 0.007 1 865 94 90 GLU HG3 H 2.278 0.007 1 866 94 90 GLU CA C 52.152 0.054 1 867 94 90 GLU CB C 30.984 0.065 1 868 94 90 GLU CG C 32.849 0.071 1 869 94 90 GLU N N 121.903 0.017 1 870 95 91 SER H H 8.763 0.008 1 871 95 91 SER HA H 4.942 0.013 1 872 95 91 SER HB2 H 3.966 0.008 1 873 95 91 SER HB3 H 3.966 0.008 1 874 95 91 SER CA C 56.483 0.039 1 875 95 91 SER CB C 60.811 0.077 1 876 95 91 SER N N 118.637 0.021 1 877 96 92 ILE H H 7.858 0.011 1 878 96 92 ILE HA H 4.844 0.010 1 879 96 92 ILE HB H 1.948 0.014 1 880 96 92 ILE HG12 H 0.681 0.019 1 881 96 92 ILE HG13 H 1.260 0.010 1 882 96 92 ILE HG2 H 1.037 0.015 1 883 96 92 ILE HD1 H 0.923 0.006 1 884 96 92 ILE CA C 56.985 0.052 1 885 96 92 ILE CB C 39.612 0.200 1 886 96 92 ILE CG1 C 23.123 0.120 1 887 96 92 ILE CG2 C 16.586 0.102 1 888 96 92 ILE CD1 C 11.535 0.044 1 889 96 92 ILE N N 117.493 0.020 1 890 97 93 ALA H H 8.579 0.007 1 891 97 93 ALA HA H 4.446 0.010 1 892 97 93 ALA HB H 1.475 0.015 1 893 97 93 ALA CA C 50.175 0.064 1 894 97 93 ALA CB C 17.310 0.074 1 895 97 93 ALA N N 122.192 0.010 1 896 98 94 LYS H H 7.363 0.008 1 897 98 94 LYS HA H 4.408 0.018 1 898 98 94 LYS HB2 H 1.717 0.008 1 899 98 94 LYS HB3 H 1.791 0.008 1 900 98 94 LYS HG2 H 1.303 0.016 1 901 98 94 LYS HG3 H 1.417 0.004 1 902 98 94 LYS HD2 H 1.673 0.021 1 903 98 94 LYS HD3 H 1.673 0.021 1 904 98 94 LYS HE2 H 3.005 0.018 1 905 98 94 LYS HE3 H 3.005 0.018 1 906 98 94 LYS CA C 51.839 0.086 1 907 98 94 LYS CB C 32.675 0.029 1 908 98 94 LYS CG C 21.056 0.052 1 909 98 94 LYS CD C 26.824 0.112 1 910 98 94 LYS CE C 39.615 0.164 1 911 98 94 LYS N N 114.342 0.027 1 912 99 95 ARG H H 8.498 0.012 1 913 99 95 ARG HA H 3.971 0.035 1 914 99 95 ARG HB2 H 1.943 0.018 1 915 99 95 ARG HB3 H 1.943 0.018 1 916 99 95 ARG CA C 55.054 0.124 1 917 99 95 ARG CB C 27.836 0.117 1 918 99 95 ARG CG C 24.640 0.000 1 919 99 95 ARG N N 122.756 0.013 1 920 100 96 ARG H H 11.649 0.011 1 921 100 96 ARG HA H 4.110 0.029 1 922 100 96 ARG HB2 H 1.398 0.010 1 923 100 96 ARG HB3 H 1.706 0.008 1 924 100 96 ARG HG2 H 1.227 0.010 1 925 100 96 ARG HG3 H 1.484 0.014 1 926 100 96 ARG HD2 H 2.875 0.024 1 927 100 96 ARG HD3 H 2.875 0.024 1 928 100 96 ARG CA C 54.686 0.065 1 929 100 96 ARG CB C 28.221 0.060 1 930 100 96 ARG CG C 25.566 0.042 1 931 100 96 ARG CD C 40.701 0.073 1 932 100 96 ARG N N 126.612 0.012 1 933 101 97 PHE H H 9.580 0.011 1 934 101 97 PHE HA H 4.627 0.008 1 935 101 97 PHE HB2 H 3.093 0.009 1 936 101 97 PHE HB3 H 3.226 0.010 1 937 101 97 PHE HD1 H 7.252 0.010 1 938 101 97 PHE HD2 H 7.252 0.010 1 939 101 97 PHE HE1 H 6.854 0.011 1 940 101 97 PHE HE2 H 6.854 0.011 1 941 101 97 PHE HZ H 6.601 0.011 1 942 101 97 PHE CA C 54.675 0.112 1 943 101 97 PHE CB C 38.648 0.136 1 944 101 97 PHE N N 120.755 0.026 1 945 102 98 ALA H H 8.521 0.009 1 946 102 98 ALA HA H 4.603 0.016 1 947 102 98 ALA HB H 1.440 0.018 1 948 102 98 ALA CA C 49.154 0.071 1 949 102 98 ALA CB C 16.729 0.128 1 950 102 98 ALA N N 123.289 0.033 1 951 103 99 GLY H H 8.063 0.014 1 952 103 99 GLY HA2 H 4.066 0.004 1 953 103 99 GLY HA3 H 4.296 0.006 1 954 103 99 GLY CA C 42.636 0.016 1 955 103 99 GLY N N 109.756 0.047 1 956 104 100 TRP H H 8.436 0.005 1 957 104 100 TRP HA H 5.501 0.008 1 958 104 100 TRP HB2 H 3.116 0.006 1 959 104 100 TRP HB3 H 3.355 0.011 1 960 104 100 TRP HE3 H 7.167 0.011 1 961 104 100 TRP HZ2 H 6.840 0.002 1 962 104 100 TRP HZ3 H 7.404 0.012 1 963 104 100 TRP HH2 H 7.664 0.011 1 964 104 100 TRP CA C 55.321 0.051 1 965 104 100 TRP N N 122.448 0.050 1 966 105 101 HIS H H 6.319 0.016 1 967 105 101 HIS HA H 4.372 0.013 1 968 105 101 HIS HB2 H 2.590 0.013 1 969 105 101 HIS HB3 H 2.893 0.036 1 970 105 101 HIS CA C 52.671 0.040 1 971 105 101 HIS CB C 30.635 0.114 1 972 105 101 HIS N N 121.748 0.052 1 973 106 102 MET HA H 5.184 0.003 1 974 106 102 MET HE H 2.070 0.004 1 975 106 102 MET CE C 17.843 0.041 1 976 107 103 GLN H H 9.092 0.014 1 977 107 103 GLN HA H 5.397 0.010 1 978 107 103 GLN N N 125.407 0.049 1 979 108 104 LEU H H 7.765 0.037 1 980 108 104 LEU HA H 5.274 0.003 1 981 108 104 LEU N N 121.945 0.022 1 982 109 105 SER H H 8.465 0.058 1 983 109 105 SER N N 114.466 0.010 1 984 111 107 SER HA H 4.124 0.001 1 985 111 107 SER HB2 H 3.863 0.006 1 986 111 107 SER HB3 H 4.033 0.019 1 987 111 107 SER CA C 55.166 0.000 1 988 111 107 SER CB C 63.233 0.170 1 989 112 108 GLU H H 8.866 0.007 1 990 112 108 GLU HA H 4.006 0.001 1 991 112 108 GLU HB2 H 2.060 0.012 1 992 112 108 GLU HB3 H 2.060 0.012 1 993 112 108 GLU HG2 H 2.338 0.009 1 994 112 108 GLU HG3 H 2.472 0.022 1 995 112 108 GLU CA C 56.265 0.000 1 996 112 108 GLU CB C 26.859 0.099 1 997 112 108 GLU CG C 33.685 0.080 1 998 112 108 GLU N N 122.574 0.028 1 999 113 109 ALA H H 8.149 0.006 1 1000 113 109 ALA HA H 4.034 0.021 1 1001 113 109 ALA HB H 1.334 0.030 1 1002 113 109 ALA CA C 51.715 0.075 1 1003 113 109 ALA CB C 15.802 0.052 1 1004 113 109 ALA N N 122.483 0.027 1 1005 114 110 ASP H H 7.781 0.006 1 1006 114 110 ASP HA H 4.358 0.033 1 1007 114 110 ASP HB2 H 2.573 0.014 1 1008 114 110 ASP HB3 H 2.852 0.007 1 1009 114 110 ASP CA C 53.539 0.142 1 1010 114 110 ASP CB C 38.535 0.063 1 1011 114 110 ASP N N 118.927 0.017 1 1012 115 111 MET H H 7.865 0.006 1 1013 115 111 MET HA H 4.383 0.011 1 1014 115 111 MET N N 118.487 0.023 1 1015 116 112 ARG H H 8.054 0.006 1 1016 116 112 ARG HA H 4.133 0.009 1 1017 116 112 ARG HB2 H 1.906 0.027 1 1018 116 112 ARG HB3 H 1.906 0.027 1 1019 116 112 ARG HG2 H 1.708 0.017 1 1020 116 112 ARG HG3 H 1.708 0.017 1 1021 116 112 ARG HD2 H 3.266 0.000 1 1022 116 112 ARG HD3 H 3.266 0.000 1 1023 116 112 ARG CA C 56.053 0.017 1 1024 116 112 ARG CB C 27.607 0.086 1 1025 116 112 ARG CG C 24.500 0.187 1 1026 116 112 ARG CD C 40.749 0.005 1 1027 116 112 ARG N N 118.926 0.032 1 1028 117 113 SER H H 8.019 0.010 1 1029 117 113 SER HA H 4.304 0.020 1 1030 117 113 SER HB2 H 3.946 0.012 1 1031 117 113 SER HB3 H 3.946 0.012 1 1032 117 113 SER CA C 57.653 0.119 1 1033 117 113 SER CB C 60.468 0.059 1 1034 117 113 SER N N 115.537 0.015 1 1035 118 114 LEU H H 7.523 0.007 1 1036 118 114 LEU HA H 4.183 0.016 1 1037 118 114 LEU HB2 H 1.538 0.019 1 1038 118 114 LEU HB3 H 1.538 0.019 1 1039 118 114 LEU HG H 1.597 0.007 1 1040 118 114 LEU HD1 H 0.500 0.063 1 1041 118 114 LEU HD2 H 0.594 0.033 1 1042 118 114 LEU CA C 52.822 0.148 1 1043 118 114 LEU CB C 39.716 0.095 1 1044 118 114 LEU CG C 24.124 0.062 1 1045 118 114 LEU CD1 C 20.662 0.062 1 1046 118 114 LEU CD2 C 22.624 0.018 1 1047 118 114 LEU N N 120.920 0.014 1 1048 119 115 GLY H H 7.852 0.006 1 1049 119 115 GLY HA2 H 3.839 0.020 1 1050 119 115 GLY HA3 H 3.995 0.002 1 1051 119 115 GLY CA C 43.530 0.179 1 1052 119 115 GLY N N 127.968 0.013 1 1053 120 116 LEU H H 7.712 0.007 1 1054 120 116 LEU HA H 4.362 0.014 1 1055 120 116 LEU HB2 H 1.665 0.022 1 1056 120 116 LEU HB3 H 1.665 0.022 1 1057 120 116 LEU HG H 1.684 0.006 1 1058 120 116 LEU HD1 H 0.922 0.001 1 1059 120 116 LEU HD2 H 0.972 0.000 1 1060 120 116 LEU CA C 52.692 0.071 1 1061 120 116 LEU CB C 39.631 0.053 1 1062 120 116 LEU CG C 24.327 0.121 1 1063 120 116 LEU CD1 C 20.945 0.011 1 1064 120 116 LEU CD2 C 22.295 0.031 1 1065 120 116 LEU N N 120.092 0.021 1 1066 121 117 ALA H H 8.046 0.008 1 1067 121 117 ALA HA H 4.330 0.027 1 1068 121 117 ALA HB H 1.395 0.024 1 1069 121 117 ALA CA C 49.928 0.030 1 1070 121 117 ALA CB C 16.871 0.075 1 1071 121 117 ALA N N 123.633 0.010 1 1072 122 118 GLU H H 8.316 0.007 1 1073 122 118 GLU HA H 4.311 0.003 1 1074 122 118 GLU HB2 H 1.968 0.024 1 1075 122 118 GLU HB3 H 2.110 0.038 1 1076 122 118 GLU HG2 H 2.298 0.048 1 1077 122 118 GLU HG3 H 2.298 0.048 1 1078 122 118 GLU CA C 53.918 0.040 1 1079 122 118 GLU CB C 27.789 0.075 1 1080 122 118 GLU CG C 31.694 0.022 1 1081 122 118 GLU N N 119.547 0.007 1 1082 123 119 SER H H 8.301 0.004 1 1083 123 119 SER HA H 4.500 0.025 1 1084 123 119 SER HB2 H 3.901 0.020 1 1085 123 119 SER HB3 H 3.901 0.020 1 1086 123 119 SER CA C 55.738 0.049 1 1087 123 119 SER CB C 61.236 0.058 1 1088 123 119 SER N N 116.650 0.025 1 1089 124 120 ARG H H 8.332 0.006 1 1090 124 120 ARG HA H 4.401 0.015 1 1091 124 120 ARG HB2 H 1.805 0.025 1 1092 124 120 ARG HB3 H 1.943 0.031 1 1093 124 120 ARG HG2 H 1.673 0.029 1 1094 124 120 ARG HG3 H 1.673 0.029 1 1095 124 120 ARG HD2 H 3.228 0.036 1 1096 124 120 ARG HD3 H 3.228 0.036 1 1097 124 120 ARG CA C 53.453 0.028 1 1098 124 120 ARG CB C 28.239 0.082 1 1099 124 120 ARG CG C 24.398 0.068 1 1100 124 120 ARG CD C 40.759 0.017 1 1101 124 120 ARG N N 123.464 0.056 1 1102 125 121 GLN H H 7.986 0.003 1 1103 125 121 GLN HA H 4.217 0.019 1 1104 125 121 GLN HB2 H 1.972 0.012 1 1105 125 121 GLN HB3 H 2.151 0.022 1 1106 125 121 GLN HG2 H 2.294 0.034 1 1107 125 121 GLN HG3 H 2.294 0.034 1 1108 125 121 GLN CA C 54.834 0.038 1 1109 125 121 GLN CB C 27.791 0.138 1 1110 125 121 GLN CG C 33.705 0.027 1 1111 125 121 GLN N N 126.389 0.012 1 stop_ save_ save_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H15N HSQC' 'triple resonance' hCCH-COSY HcCH-TOCSY stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name FAD _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 1 501 1 FAD H9 H 7.986 0.022 1 2 501 1 FAD H2* H 4.491 0.006 1 3 501 1 FAD H3* H 3.986 0.002 1 4 501 1 FAD H4* H 4.136 0.004 1 5 501 1 FAD H11* H 5.201 0.011 1 6 501 1 FAD H12* H 5.023 0.006 1 7 501 1 FAD 1HM7 H 1.216 0.003 1 8 501 1 FAD 2HM7 H 1.216 0.003 1 9 501 1 FAD 3HM7 H 1.216 0.003 1 10 501 1 FAD 1HM8 H 1.328 0.013 1 11 501 1 FAD 2HM8 H 1.328 0.013 1 12 501 1 FAD 3HM8 H 1.328 0.013 1 13 501 1 FAD C1* C 47.982 0.123 1 14 501 1 FAD C2* C 69.732 0.116 1 15 501 1 FAD C3* C 73.323 0.083 1 16 501 1 FAD C4* C 71.274 0.056 1 17 501 1 FAD C5* C 67.904 0.089 1 18 501 1 FAD 1H5* H 4.388 0.004 1 19 501 1 FAD 2H5* H 4.130 0.000 1 20 501 1 FAD AC1* C 87.180 0.061 1 21 501 1 FAD AH1* H 6.160 0.015 1 22 501 1 FAD AC2* C 74.896 0.102 1 23 501 1 FAD AH2* H 4.550 0.004 1 24 501 1 FAD AC3* C 70.087 0.155 1 25 501 1 FAD AH3* H 4.508 0.005 1 26 501 1 FAD AC4* C 83.830 0.121 1 27 501 1 FAD AH4* H 4.413 0.004 1 28 501 1 FAD AC5* C 65.245 0.044 1 29 501 1 FAD AH51 H 4.370 0.009 1 30 501 1 FAD AH52 H 4.238 0.001 1 stop_ save_