data_6782 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for E. coli protein YbiA ; _BMRB_accession_number 6782 _BMRB_flat_file_name bmr6782.str _Entry_type original _Submission_date 2005-08-18 _Accession_date 2005-08-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Northeast Structural Genomics Target ET24' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Xiao Rong . . 3 Montelione Gaetano T. . 4 Kennedy Michael A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1003 "13C chemical shifts" 737 "15N chemical shifts" 170 "coupling constants" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-07-07 update BMRB 'added time domain data' 2005-08-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR Structure of E. coli YbiA. Northeast Structural Genomics Target ET24.' _Citation_status published _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Xiao Rong . . 3 Montelione Gaetano T. . 4 Kennedy Michael A. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name YbiA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label YbiA $YbiA stop_ _System_molecular_weight 197000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details 'protein monomer' save_ ######################## # Monomeric polymers # ######################## save_YbiA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YbiA _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 168 _Mol_residue_sequence ; MPVRAQRIQHVMQDTIINFY STSDDYGDFSNFAAWPIKVD GKTWPTSEHYFQAQKFLDEK YREEIRRVSSPMVAARMGRD RSKPLRKNWESVKEQVMRKA LRAKFEQHAELRALLLATAP AKLVEHTENDAYWGDGGHGK GKNRLGYLLMELREQLAIEK LEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 VAL 4 ARG 5 ALA 6 GLN 7 ARG 8 ILE 9 GLN 10 HIS 11 VAL 12 MET 13 GLN 14 ASP 15 THR 16 ILE 17 ILE 18 ASN 19 PHE 20 TYR 21 SER 22 THR 23 SER 24 ASP 25 ASP 26 TYR 27 GLY 28 ASP 29 PHE 30 SER 31 ASN 32 PHE 33 ALA 34 ALA 35 TRP 36 PRO 37 ILE 38 LYS 39 VAL 40 ASP 41 GLY 42 LYS 43 THR 44 TRP 45 PRO 46 THR 47 SER 48 GLU 49 HIS 50 TYR 51 PHE 52 GLN 53 ALA 54 GLN 55 LYS 56 PHE 57 LEU 58 ASP 59 GLU 60 LYS 61 TYR 62 ARG 63 GLU 64 GLU 65 ILE 66 ARG 67 ARG 68 VAL 69 SER 70 SER 71 PRO 72 MET 73 VAL 74 ALA 75 ALA 76 ARG 77 MET 78 GLY 79 ARG 80 ASP 81 ARG 82 SER 83 LYS 84 PRO 85 LEU 86 ARG 87 LYS 88 ASN 89 TRP 90 GLU 91 SER 92 VAL 93 LYS 94 GLU 95 GLN 96 VAL 97 MET 98 ARG 99 LYS 100 ALA 101 LEU 102 ARG 103 ALA 104 LYS 105 PHE 106 GLU 107 GLN 108 HIS 109 ALA 110 GLU 111 LEU 112 ARG 113 ALA 114 LEU 115 LEU 116 LEU 117 ALA 118 THR 119 ALA 120 PRO 121 ALA 122 LYS 123 LEU 124 VAL 125 GLU 126 HIS 127 THR 128 GLU 129 ASN 130 ASP 131 ALA 132 TYR 133 TRP 134 GLY 135 ASP 136 GLY 137 GLY 138 HIS 139 GLY 140 LYS 141 GLY 142 LYS 143 ASN 144 ARG 145 LEU 146 GLY 147 TYR 148 LEU 149 LEU 150 MET 151 GLU 152 LEU 153 ARG 154 GLU 155 GLN 156 LEU 157 ALA 158 ILE 159 GLU 160 LYS 161 LEU 162 GLU 163 HIS 164 HIS 165 HIS 166 HIS 167 HIS 168 HIS 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 2B3W "Nmr Structure Of The E.Coli Protein Ybia, Northeast Structural Genomics Target Et24" 100.00 168 100.00 100.00 2.67e-121 DBJ BAA35458 "conserved hypothetical protein [Escherichia coli str. K-12 substr. W3110]" 95.24 160 100.00 100.00 1.22e-114 DBJ BAG76378 "conserved hypothetical protein [Escherichia coli SE11]" 95.24 160 100.00 100.00 1.22e-114 DBJ BAI24243 "conserved predicted protein [Escherichia coli O26:H11 str. 11368]" 88.69 149 98.66 99.33 2.64e-104 DBJ BAI29685 "conserved predicted protein [Escherichia coli O103:H2 str. 12009]" 88.69 149 98.66 99.33 2.64e-104 DBJ BAI34816 "conserved predicted protein [Escherichia coli O111:H- str. 11128]" 88.69 149 98.66 99.33 2.64e-104 EMBL CAQ31299 "conserved protein [Escherichia coli BL21(DE3)]" 95.24 160 100.00 100.00 1.22e-114 EMBL CAQ89811 "conserved hypothetical protein [Escherichia fergusonii ATCC 35469]" 95.24 160 98.75 99.38 3.99e-113 EMBL CAQ97701 "conserved hypothetical protein [Escherichia coli IAI1]" 95.24 160 99.38 100.00 5.11e-114 EMBL CAR12151 "conserved hypothetical protein [Escherichia coli UMN026]" 95.24 160 97.50 98.13 1.55e-111 EMBL CAU96708 "conserved hypothetical protein [Escherichia coli 55989]" 95.24 160 98.75 99.38 5.13e-113 GB AAA53654 "YbiA [Escherichia coli str. K-12 substr. W3110]" 95.24 160 100.00 100.00 1.22e-114 GB AAC73885 "DUF1768 family protein [Escherichia coli str. K-12 substr. MG1655]" 95.24 160 100.00 100.00 1.22e-114 GB AAZ87525 "conserved hypothetical protein [Shigella sonnei Ss046]" 95.24 160 98.13 99.38 7.68e-113 GB ABB65362 "conserved hypothetical protein [Shigella boydii Sb227]" 95.24 160 98.75 100.00 2.12e-113 GB ABV05209 "conserved hypothetical protein [Escherichia coli HS]" 95.24 160 100.00 100.00 1.22e-114 REF NP_415319 "DUF1768 family protein [Escherichia coli str. K-12 substr. MG1655]" 95.24 160 100.00 100.00 1.22e-114 REF WP_001145123 "Swarming motility protein ybiA [Escherichia fergusonii]" 95.24 160 98.75 99.38 3.99e-113 REF WP_001145126 "DUF1768 family protein [Escherichia coli]" 95.24 160 100.00 100.00 1.22e-114 REF WP_001145127 "Swarming motility protein ybiA [Escherichia coli]" 95.24 160 99.38 100.00 5.11e-114 REF WP_001145128 "Swarming motility protein ybiA [Escherichia coli]" 95.24 160 98.75 99.38 5.13e-113 SP P30176 "RecName: Full=Swarming motility protein YbiA [Escherichia coli K-12]" 95.24 160 100.00 100.00 1.22e-114 SP Q323Z6 "RecName: Full=Swarming motility protein YbiA [Shigella boydii Sb227]" 95.24 160 98.75 100.00 2.12e-113 SP Q3Z3Y7 "RecName: Full=Swarming motility protein YbiA [Shigella sonnei Ss046]" 95.24 160 98.13 99.38 7.68e-113 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $YbiA 'E. coli' 562 Eubacteria . Eschericia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $YbiA 'recombinant technology' E.coli Escherichia coli BL21 plasmid pet21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM MES, 100 mM NaCl, 10 mM DTT, 0.02% NaN3, 5% D2O, pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YbiA 1 mM '[U-15N; U-13C]' MES 20 mM . NaCL 100 mM . DTT 10 mM . NaN3 0.02 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '20 mM MES, 100 mM NaCl, 10 mM DTT, 0.02% NaN3, 5% D2O, pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YbiA 1 mM '[U-15N; U-5% 13C]' MES 20 mM . NaCL 100 mM . DTT 10 mM . NaN3 0.02 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '20 mM MES, 100 mM NaCl, 10 mM DTT, 0.02% NaN3, 100% D2O, pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YbiA 1 mM '[U-15N; U-13C]' MES 20 mM . NaCL 100 mM . DTT 10 mM . NaN3 0.02 % . D2O 100 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Inova' _Field_strength 600 _Details . save_ save_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Inova' _Field_strength 750 _Details . save_ save_spectrometer3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Inova' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C_NOESY_(arom)_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY (arom)' _Sample_label $sample_1 save_ save_CBCACONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_CCONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _Sample_label $sample_1 save_ save_CCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name CCH-TOCSY _Sample_label $sample_1 save_ save_1H13C_HSQC_(aliph)_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC (aliph)' _Sample_label $sample_1 save_ save_1H13C_HSQC_(arom)_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC (arom)' _Sample_label $sample_1 save_ save_HBCBCGCDCEHE_7 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDCEHE _Sample_label $sample_1 save_ save_HBCBCGCDHD_8 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDHD _Sample_label $sample_1 save_ save_HCCONH_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _Sample_label $sample_1 save_ save_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $sample_1 save_ save_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_HNCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCACB_13 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HNCO_14 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCOCA_15 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label $sample_1 save_ save_1H15N_HSQC_(long)_16 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC (long)' _Sample_label $sample_1 save_ save_1H15N_HSQC_(NH2_only)_17 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC (NH2 only)' _Sample_label $sample_1 save_ save_1H15N_HSQC_(sw1)_18 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC (sw1)' _Sample_label $sample_1 save_ save_1H13C_HSQC_CT_(arom)_19 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC CT (arom)' _Sample_label $sample_1 save_ save_3D_13C_NOESY_(aliph)_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY (aliph)' _Sample_label $sample_1 save_ save_3D_15N_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY' _Sample_label $sample_1 save_ save_1H15N_HSQC_22 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label $sample_1 save_ save_1H13C_HSQC_(long)_23 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC (long)' _Sample_label $sample_2 save_ save_HNHA_24 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_2 save_ save_1H15N_HSQC_25 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label $sample_2 save_ save_1H15N_HSQC_(15_min)_26 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC (15 min)' _Sample_label $sample_3 save_ save_1H15N_HSQC_(22_days)_27 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC (22 days)' _Sample_label $sample_3 save_ save_3D_13C_NOESY_(aliph)_28 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY (aliph)' _Sample_label $sample_3 save_ save_4D_1H13C-1H13C_4D_noesy_29 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H13C-1H13C 4D noesy' _Sample_label $sample_3 save_ save_NMR_spectrometer_expt_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY (arom)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_3 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_4 _Saveframe_category NMR_applied_experiment _Experiment_name CCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC (aliph)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC (arom)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_7 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDCEHE _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_8 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDHD _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_12 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_13 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_14 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_15 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_16 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC (long)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_17 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC (NH2 only)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_18 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC (sw1)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_19 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC CT (arom)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY (aliph)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_22 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_23 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC (long)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_24 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_25 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_26 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC (15 min)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_27 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC (22 days)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_28 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY (aliph)' _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 6.5 0.1 pH temperature 293 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 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 13C NOESY (arom)' '3D 13C NOESY (aliph)' '3D 15N NOESY' '4D 1H13C-1H13C 4D noesy' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name YbiA _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PRO HA H 4.47 0.02 1 2 2 2 PRO HB2 H 2.02 0.02 2 3 2 2 PRO HB3 H 2.48 0.02 2 4 2 2 PRO HG2 H 2.01 0.02 2 5 2 2 PRO HG3 H 2.08 0.02 2 6 2 2 PRO HD2 H 3.41 0.02 1 7 2 2 PRO HD3 H 3.41 0.02 1 8 2 2 PRO CA C 62.4 0.2 1 9 2 2 PRO CB C 32.7 0.2 1 10 2 2 PRO CG C 26.6 0.2 1 11 2 2 PRO CD C 49.4 0.2 1 12 3 3 VAL H H 7.28 0.02 1 13 3 3 VAL HA H 4.17 0.02 1 14 3 3 VAL HB H 2.06 0.02 1 15 3 3 VAL HG1 H 0.94 0.02 2 16 3 3 VAL HG2 H 0.95 0.02 2 17 3 3 VAL C C 175.8 0.2 1 18 3 3 VAL CA C 62.5 0.2 1 19 3 3 VAL CB C 32.8 0.2 1 20 3 3 VAL CG1 C 20.9 0.2 1 21 3 3 VAL CG2 C 20.9 0.2 1 22 4 4 ARG H H 8.56 0.02 1 23 4 4 ARG HA H 4.33 0.02 1 24 4 4 ARG HB2 H 1.77 0.02 2 25 4 4 ARG HB3 H 1.85 0.02 2 26 4 4 ARG HG2 H 1.65 0.02 1 27 4 4 ARG HG3 H 1.65 0.02 1 28 4 4 ARG HD2 H 3.21 0.02 1 29 4 4 ARG HD3 H 3.21 0.02 1 30 4 4 ARG C C 174.1 0.2 1 31 4 4 ARG CA C 56.1 0.2 1 32 4 4 ARG CB C 30.9 0.2 1 33 4 4 ARG CG C 27.2 0.2 1 34 4 4 ARG CD C 43.4 0.2 1 35 4 4 ARG N N 125.6 0.2 1 36 5 5 ALA H H 8.39 0.02 1 37 5 5 ALA HA H 4.28 0.02 1 38 5 5 ALA HB H 1.36 0.02 1 39 5 5 ALA C C 177.4 0.2 1 40 5 5 ALA CA C 52.5 0.2 1 41 5 5 ALA CB C 19.3 0.2 1 42 5 5 ALA N N 126.0 0.2 1 43 6 6 GLN H H 8.35 0.02 1 44 6 6 GLN HA H 4.32 0.02 1 45 6 6 GLN HB2 H 1.97 0.02 2 46 6 6 GLN HB3 H 2.06 0.02 2 47 6 6 GLN HG2 H 2.33 0.02 1 48 6 6 GLN HG3 H 2.33 0.02 1 49 6 6 GLN HE21 H 7.55 0.02 2 50 6 6 GLN HE22 H 6.74 0.02 2 51 6 6 GLN C C 175.8 0.2 1 52 6 6 GLN CA C 55.8 0.2 1 53 6 6 GLN CB C 29.7 0.2 1 54 6 6 GLN CG C 33.8 0.2 1 55 6 6 GLN N N 120.0 0.2 1 56 6 6 GLN NE2 N 112.2 0.2 1 57 7 7 ARG H H 8.42 0.02 1 58 7 7 ARG HA H 4.34 0.02 1 59 7 7 ARG HB2 H 1.77 0.02 2 60 7 7 ARG HB3 H 1.84 0.02 2 61 7 7 ARG HG2 H 1.62 0.02 1 62 7 7 ARG HG3 H 1.62 0.02 1 63 7 7 ARG HD2 H 3.20 0.02 1 64 7 7 ARG HD3 H 3.20 0.02 1 65 7 7 ARG C C 176.1 0.2 1 66 7 7 ARG CA C 56.2 0.2 1 67 7 7 ARG CB C 30.9 0.2 1 68 7 7 ARG CG C 27.2 0.2 1 69 7 7 ARG CD C 43.5 0.2 1 70 7 7 ARG N N 122.7 0.2 1 71 8 8 ILE H H 8.24 0.02 1 72 8 8 ILE HA H 4.14 0.02 1 73 8 8 ILE HB H 1.82 0.02 1 74 8 8 ILE HG12 H 1.18 0.02 2 75 8 8 ILE HG13 H 1.47 0.02 2 76 8 8 ILE HG2 H 0.84 0.02 1 77 8 8 ILE HD1 H 0.86 0.02 1 78 8 8 ILE C C 175.9 0.2 1 79 8 8 ILE CA C 61.1 0.2 1 80 8 8 ILE CB C 38.6 0.2 1 81 8 8 ILE CG1 C 27.4 0.2 1 82 8 8 ILE CG2 C 17.4 0.2 1 83 8 8 ILE CD1 C 12.9 0.2 1 84 8 8 ILE N N 122.8 0.2 1 85 9 9 GLN H H 8.45 0.02 1 86 9 9 GLN HA H 4.34 0.02 1 87 9 9 GLN HB2 H 1.96 0.02 1 88 9 9 GLN HB3 H 1.96 0.02 1 89 9 9 GLN HG2 H 2.33 0.02 1 90 9 9 GLN HG3 H 2.33 0.02 1 91 9 9 GLN HE21 H 7.55 0.02 2 92 9 9 GLN HE22 H 6.87 0.02 2 93 9 9 GLN C C 175.5 0.2 1 94 9 9 GLN CA C 55.9 0.2 1 95 9 9 GLN CB C 29.9 0.2 1 96 9 9 GLN CG C 33.8 0.2 1 97 9 9 GLN N N 124.8 0.2 1 98 9 9 GLN NE2 N 112.2 0.2 1 99 10 10 HIS H H 8.43 0.02 1 100 10 10 HIS HA H 4.70 0.02 1 101 10 10 HIS HB2 H 3.13 0.02 1 102 10 10 HIS HB3 H 3.13 0.02 1 103 10 10 HIS HD2 H 7.11 0.02 1 104 10 10 HIS C C 174.6 0.2 1 105 10 10 HIS CA C 55.9 0.2 1 106 10 10 HIS CB C 30.3 0.2 1 107 10 10 HIS CD2 C 119.9 0.2 1 108 10 10 HIS N N 121.0 0.2 1 109 11 11 VAL H H 8.24 0.02 1 110 11 11 VAL HA H 4.11 0.02 1 111 11 11 VAL HB H 2.05 0.02 1 112 11 11 VAL HG1 H 0.92 0.02 1 113 11 11 VAL HG2 H 0.92 0.02 1 114 11 11 VAL C C 175.6 0.2 1 115 11 11 VAL CA C 62.5 0.2 1 116 11 11 VAL CB C 32.9 0.2 1 117 11 11 VAL CG1 C 21.7 0.2 1 118 11 11 VAL CG2 C 20.6 0.2 1 119 11 11 VAL N N 121.8 0.2 1 120 12 12 MET H H 8.63 0.02 1 121 12 12 MET HA H 4.60 0.02 1 122 12 12 MET HB2 H 2.06 0.02 2 123 12 12 MET HB3 H 2.16 0.02 2 124 12 12 MET HG2 H 2.53 0.02 2 125 12 12 MET HG3 H 2.63 0.02 2 126 12 12 MET HE H 2.12 0.02 1 127 12 12 MET C C 176.4 0.2 1 128 12 12 MET CA C 54.9 0.2 1 129 12 12 MET CB C 33.7 0.2 1 130 12 12 MET CG C 32.2 0.2 1 131 12 12 MET CE C 17.2 0.2 1 132 12 12 MET N N 123.7 0.2 1 133 13 13 GLN H H 8.50 0.02 1 134 13 13 GLN HA H 4.14 0.02 1 135 13 13 GLN HB2 H 2.07 0.02 1 136 13 13 GLN HB3 H 2.07 0.02 1 137 13 13 GLN HG2 H 2.40 0.02 1 138 13 13 GLN HG3 H 2.40 0.02 1 139 13 13 GLN HE21 H 7.55 0.02 2 140 13 13 GLN HE22 H 6.87 0.02 2 141 13 13 GLN C C 175.7 0.2 1 142 13 13 GLN CA C 57.3 0.2 1 143 13 13 GLN CB C 29.1 0.2 1 144 13 13 GLN CG C 33.7 0.2 1 145 13 13 GLN N N 120.3 0.2 1 146 13 13 GLN NE2 N 112.2 0.2 1 147 14 14 ASP H H 8.28 0.02 1 148 14 14 ASP HA H 4.63 0.02 1 149 14 14 ASP HB2 H 2.69 0.02 1 150 14 14 ASP HB3 H 2.69 0.02 1 151 14 14 ASP C C 176.0 0.2 1 152 14 14 ASP CA C 54.2 0.2 1 153 14 14 ASP CB C 40.8 0.2 1 154 14 14 ASP N N 118.2 0.2 1 155 15 15 THR H H 7.97 0.02 1 156 15 15 THR HA H 4.23 0.02 1 157 15 15 THR HB H 4.13 0.02 1 158 15 15 THR HG2 H 1.23 0.02 1 159 15 15 THR C C 173.3 0.2 1 160 15 15 THR CA C 63.4 0.2 1 161 15 15 THR CB C 69.7 0.2 1 162 15 15 THR CG2 C 21.9 0.2 1 163 15 15 THR N N 116.9 0.2 1 164 16 16 ILE H H 8.33 0.02 1 165 16 16 ILE HA H 4.56 0.02 1 166 16 16 ILE HB H 1.63 0.02 1 167 16 16 ILE HG12 H 0.95 0.02 2 168 16 16 ILE HG13 H 1.53 0.02 2 169 16 16 ILE HG2 H 0.68 0.02 1 170 16 16 ILE HD1 H 0.83 0.02 1 171 16 16 ILE C C 175.4 0.2 1 172 16 16 ILE CA C 60.5 0.2 1 173 16 16 ILE CB C 40.8 0.2 1 174 16 16 ILE CG1 C 28.0 0.2 1 175 16 16 ILE CG2 C 17.6 0.2 1 176 16 16 ILE CD1 C 13.5 0.2 1 177 16 16 ILE N N 125.9 0.2 1 178 17 17 ILE H H 9.05 0.02 1 179 17 17 ILE HA H 4.10 0.02 1 180 17 17 ILE HB H 1.63 0.02 1 181 17 17 ILE HG12 H 0.82 0.02 2 182 17 17 ILE HG13 H 1.21 0.02 2 183 17 17 ILE HG2 H 0.32 0.02 1 184 17 17 ILE HD1 H 0.41 0.02 1 185 17 17 ILE C C 173.5 0.2 1 186 17 17 ILE CA C 60.9 0.2 1 187 17 17 ILE CB C 39.3 0.2 1 188 17 17 ILE CG1 C 27.3 0.2 1 189 17 17 ILE CG2 C 16.4 0.2 1 190 17 17 ILE CD1 C 12.9 0.2 1 191 17 17 ILE N N 129.3 0.2 1 192 18 18 ASN H H 8.31 0.02 1 193 18 18 ASN HA H 5.81 0.02 1 194 18 18 ASN HB2 H 2.30 0.02 2 195 18 18 ASN HB3 H 2.67 0.02 2 196 18 18 ASN HD21 H 7.03 0.02 1 197 18 18 ASN HD22 H 6.00 0.02 1 198 18 18 ASN C C 175.3 0.2 1 199 18 18 ASN CA C 51.9 0.2 1 200 18 18 ASN CB C 40.9 0.2 1 201 18 18 ASN N N 126.2 0.2 1 202 18 18 ASN ND2 N 109.0 0.2 1 203 19 19 PHE H H 8.95 0.02 1 204 19 19 PHE HA H 5.14 0.02 1 205 19 19 PHE HB2 H 2.88 0.02 1 206 19 19 PHE HB3 H 2.88 0.02 1 207 19 19 PHE HD1 H 6.99 0.02 1 208 19 19 PHE HD2 H 6.99 0.02 1 209 19 19 PHE HE1 H 6.96 0.02 1 210 19 19 PHE HE2 H 6.96 0.02 1 211 19 19 PHE HZ H 6.83 0.02 1 212 19 19 PHE CA C 56.6 0.2 1 213 19 19 PHE CB C 43.1 0.2 1 214 19 19 PHE CD1 C 132.4 0.2 1 215 19 19 PHE CD2 C 132.4 0.2 1 216 19 19 PHE CE1 C 130.5 0.2 1 217 19 19 PHE CE2 C 130.5 0.2 1 218 19 19 PHE CZ C 129.2 0.2 1 219 19 19 PHE N N 118.2 0.2 1 220 20 20 TYR HA H 3.96 0.02 1 221 20 20 TYR HB2 H 2.71 0.02 1 222 20 20 TYR HB3 H 2.71 0.02 1 223 20 20 TYR HD1 H 7.04 0.02 1 224 20 20 TYR HD2 H 7.04 0.02 1 225 20 20 TYR HE1 H 6.74 0.02 1 226 20 20 TYR HE2 H 6.74 0.02 1 227 20 20 TYR CA C 63.5 0.2 1 228 20 20 TYR CB C 39.5 0.2 1 229 20 20 TYR CD1 C 132.9 0.2 1 230 20 20 TYR CD2 C 132.9 0.2 1 231 20 20 TYR CE1 C 118.0 0.2 1 232 20 20 TYR CE2 C 118.0 0.2 1 233 22 22 THR HA H 4.38 0.02 1 234 22 22 THR HB H 4.18 0.02 1 235 22 22 THR HG2 H 1.32 0.02 1 236 22 22 THR CA C 68.3 0.2 1 237 22 22 THR CB C 64.3 0.2 1 238 22 22 THR CG2 C 22.3 0.2 1 239 26 26 TYR HA H 4.30 0.02 1 240 26 26 TYR HB2 H 2.46 0.02 2 241 26 26 TYR HB3 H 2.64 0.02 2 242 26 26 TYR HD1 H 6.54 0.02 1 243 26 26 TYR HD2 H 6.54 0.02 1 244 26 26 TYR HE1 H 6.73 0.02 1 245 26 26 TYR HE2 H 6.73 0.02 1 246 26 26 TYR CA C 56.0 0.2 1 247 26 26 TYR CB C 40.4 0.2 1 248 26 26 TYR CD1 C 133.1 0.2 1 249 26 26 TYR CD2 C 133.1 0.2 1 250 26 26 TYR CE1 C 118.0 0.2 1 251 26 26 TYR CE2 C 118.0 0.2 1 252 27 27 GLY HA2 H 3.76 0.02 2 253 27 27 GLY HA3 H 4.14 0.02 2 254 27 27 GLY CA C 48.3 0.2 1 255 28 28 ASP HA H 4.69 0.02 1 256 28 28 ASP HB2 H 1.90 0.02 2 257 28 28 ASP HB3 H 2.56 0.02 2 258 28 28 ASP C C 177.5 0.2 1 259 28 28 ASP CA C 57.2 0.2 1 260 28 28 ASP CB C 42.1 0.2 1 261 29 29 PHE H H 8.06 0.02 1 262 29 29 PHE HA H 4.39 0.02 1 263 29 29 PHE HB2 H 2.09 0.02 2 264 29 29 PHE HB3 H 2.27 0.02 2 265 29 29 PHE HD1 H 6.57 0.02 1 266 29 29 PHE HD2 H 6.57 0.02 1 267 29 29 PHE HE1 H 6.99 0.02 1 268 29 29 PHE HE2 H 6.99 0.02 1 269 29 29 PHE HZ H 7.08 0.02 1 270 29 29 PHE C C 177.0 0.2 1 271 29 29 PHE CA C 55.2 0.2 1 272 29 29 PHE CB C 35.4 0.2 1 273 29 29 PHE CD1 C 128.9 0.2 1 274 29 29 PHE CD2 C 128.9 0.2 1 275 29 29 PHE CE1 C 130.7 0.2 1 276 29 29 PHE CE2 C 130.7 0.2 1 277 29 29 PHE CZ C 127.9 0.2 1 278 29 29 PHE N N 117.4 0.2 1 279 30 30 SER H H 7.68 0.02 1 280 30 30 SER HA H 4.41 0.02 1 281 30 30 SER HB2 H 4.02 0.02 2 282 30 30 SER HB3 H 4.20 0.02 2 283 30 30 SER C C 178.7 0.2 1 284 30 30 SER CA C 58.0 0.2 1 285 30 30 SER CB C 63.5 0.2 1 286 30 30 SER N N 113.4 0.2 1 287 31 31 ASN H H 9.59 0.02 1 288 31 31 ASN HA H 4.61 0.02 1 289 31 31 ASN HB2 H 2.91 0.02 2 290 31 31 ASN HB3 H 2.93 0.02 2 291 31 31 ASN HD21 H 8.41 0.02 2 292 31 31 ASN HD22 H 6.03 0.02 2 293 31 31 ASN C C 175.9 0.2 1 294 31 31 ASN CA C 56.0 0.2 1 295 31 31 ASN CB C 37.2 0.2 1 296 31 31 ASN N N 126.5 0.2 1 297 31 31 ASN ND2 N 115.7 0.2 1 298 32 32 PHE H H 8.62 0.02 1 299 32 32 PHE HA H 4.46 0.02 1 300 32 32 PHE HB2 H 3.15 0.02 2 301 32 32 PHE HB3 H 3.19 0.02 2 302 32 32 PHE HD1 H 7.17 0.02 1 303 32 32 PHE HD2 H 7.17 0.02 1 304 32 32 PHE HE1 H 7.24 0.02 1 305 32 32 PHE HE2 H 7.24 0.02 1 306 32 32 PHE HZ H 7.21 0.02 1 307 32 32 PHE C C 175.7 0.2 1 308 32 32 PHE CA C 56.8 0.2 1 309 32 32 PHE CB C 38.4 0.2 1 310 32 32 PHE CD1 C 130.2 0.2 1 311 32 32 PHE CD2 C 130.2 0.2 1 312 32 32 PHE CE1 C 131.7 0.2 1 313 32 32 PHE CE2 C 131.7 0.2 1 314 32 32 PHE CZ C 129.7 0.2 1 315 32 32 PHE N N 118.0 0.2 1 316 33 33 ALA H H 7.51 0.02 1 317 33 33 ALA HA H 4.33 0.02 1 318 33 33 ALA HB H 1.94 0.02 1 319 33 33 ALA C C 178.9 0.2 1 320 33 33 ALA CA C 53.3 0.2 1 321 33 33 ALA CB C 21.1 0.2 1 322 33 33 ALA N N 121.4 0.2 1 323 34 34 ALA H H 8.80 0.02 1 324 34 34 ALA HA H 4.30 0.02 1 325 34 34 ALA HB H 1.22 0.02 1 326 34 34 ALA C C 174.4 0.2 1 327 34 34 ALA CA C 52.8 0.2 1 328 34 34 ALA CB C 16.8 0.2 1 329 34 34 ALA N N 127.6 0.2 1 330 35 35 TRP H H 7.63 0.02 1 331 35 35 TRP HA H 4.71 0.02 1 332 35 35 TRP HB2 H 2.28 0.02 2 333 35 35 TRP HB3 H 2.55 0.02 2 334 35 35 TRP HD1 H 6.64 0.02 1 335 35 35 TRP HE1 H 10.47 0.02 1 336 35 35 TRP HE3 H 6.15 0.02 1 337 35 35 TRP HZ2 H 7.28 0.02 1 338 35 35 TRP HZ3 H 7.06 0.02 1 339 35 35 TRP HH2 H 7.10 0.02 1 340 35 35 TRP CA C 52.9 0.2 1 341 35 35 TRP CB C 30.6 0.2 1 342 35 35 TRP CD1 C 125.2 0.2 1 343 35 35 TRP CE3 C 119.5 0.2 1 344 35 35 TRP CZ2 C 114.9 0.2 1 345 35 35 TRP CZ3 C 121.5 0.2 1 346 35 35 TRP CH2 C 124.4 0.2 1 347 35 35 TRP N N 126.3 0.2 1 348 35 35 TRP NE1 N 128.5 0.2 1 349 36 36 PRO HA H 4.80 0.02 1 350 36 36 PRO HB2 H 1.82 0.02 2 351 36 36 PRO HB3 H 2.21 0.02 2 352 36 36 PRO HG2 H 2.00 0.02 2 353 36 36 PRO HG3 H 2.11 0.02 2 354 36 36 PRO HD2 H 3.61 0.02 2 355 36 36 PRO HD3 H 3.73 0.02 2 356 36 36 PRO C C 178.5 0.2 1 357 36 36 PRO CA C 63.2 0.2 1 358 36 36 PRO CB C 32.6 0.2 1 359 36 36 PRO CG C 27.7 0.2 1 360 36 36 PRO CD C 50.9 0.2 1 361 37 37 ILE H H 8.91 0.02 1 362 37 37 ILE HA H 5.00 0.02 1 363 37 37 ILE HB H 1.52 0.02 1 364 37 37 ILE HG12 H 1.04 0.02 2 365 37 37 ILE HG13 H 1.75 0.02 2 366 37 37 ILE HG2 H 0.98 0.02 1 367 37 37 ILE HD1 H 0.66 0.02 1 368 37 37 ILE C C 173.9 0.2 1 369 37 37 ILE CA C 59.0 0.2 1 370 37 37 ILE CB C 43.5 0.2 1 371 37 37 ILE CG1 C 25.1 0.2 1 372 37 37 ILE CG2 C 17.9 0.2 1 373 37 37 ILE CD1 C 14.0 0.2 1 374 37 37 ILE N N 115.3 0.2 1 375 38 38 LYS H H 9.86 0.02 1 376 38 38 LYS HA H 5.31 0.02 1 377 38 38 LYS HB2 H 1.60 0.02 2 378 38 38 LYS HB3 H 1.72 0.02 2 379 38 38 LYS HG2 H 1.55 0.02 2 380 38 38 LYS HG3 H 1.62 0.02 2 381 38 38 LYS HD2 H 1.19 0.02 2 382 38 38 LYS HD3 H 1.27 0.02 2 383 38 38 LYS HE2 H 2.82 0.02 1 384 38 38 LYS HE3 H 2.82 0.02 1 385 38 38 LYS C C 177.2 0.2 1 386 38 38 LYS CA C 55.2 0.2 1 387 38 38 LYS CB C 32.9 0.2 1 388 38 38 LYS CG C 29.4 0.2 1 389 38 38 LYS CD C 24.9 0.2 1 390 38 38 LYS CE C 41.9 0.2 1 391 38 38 LYS N N 126.0 0.2 1 392 39 39 VAL H H 9.21 0.02 1 393 39 39 VAL HA H 4.20 0.02 1 394 39 39 VAL HB H 1.58 0.02 1 395 39 39 VAL HG1 H 0.52 0.02 1 396 39 39 VAL HG2 H 0.30 0.02 1 397 39 39 VAL C C 176.0 0.2 1 398 39 39 VAL CA C 61.7 0.2 1 399 39 39 VAL CB C 35.5 0.2 1 400 39 39 VAL CG1 C 22.7 0.2 1 401 39 39 VAL CG2 C 20.9 0.2 1 402 39 39 VAL N N 124.9 0.2 1 403 40 40 ASP H H 9.63 0.02 1 404 40 40 ASP HA H 4.42 0.02 1 405 40 40 ASP HB2 H 3.10 0.02 2 406 40 40 ASP HB3 H 3.18 0.02 2 407 40 40 ASP C C 176.0 0.2 1 408 40 40 ASP CA C 55.7 0.2 1 409 40 40 ASP CB C 39.6 0.2 1 410 40 40 ASP N N 127.9 0.2 1 411 41 41 GLY H H 8.81 0.02 1 412 41 41 GLY HA2 H 3.63 0.02 2 413 41 41 GLY HA3 H 4.23 0.02 2 414 41 41 GLY C C 173.9 0.2 1 415 41 41 GLY CA C 45.6 0.2 1 416 41 41 GLY N N 103.2 0.2 1 417 42 42 LYS H H 7.78 0.02 1 418 42 42 LYS HA H 4.72 0.02 1 419 42 42 LYS HB2 H 1.20 0.02 2 420 42 42 LYS HB3 H 1.65 0.02 2 421 42 42 LYS HG2 H 1.48 0.02 2 422 42 42 LYS HG3 H 1.65 0.02 2 423 42 42 LYS HD2 H 1.37 0.02 2 424 42 42 LYS HD3 H 1.55 0.02 2 425 42 42 LYS HE2 H 3.00 0.02 2 426 42 42 LYS HE3 H 3.06 0.02 2 427 42 42 LYS C C 174.5 0.2 1 428 42 42 LYS CA C 54.5 0.2 1 429 42 42 LYS CB C 37.2 0.2 1 430 42 42 LYS CG C 29.8 0.2 1 431 42 42 LYS CD C 24.9 0.2 1 432 42 42 LYS CE C 42.3 0.2 1 433 42 42 LYS N N 119.2 0.2 1 434 43 43 THR H H 8.29 0.02 1 435 43 43 THR HA H 4.86 0.02 1 436 43 43 THR HB H 3.82 0.02 1 437 43 43 THR HG2 H 1.00 0.02 1 438 43 43 THR C C 174.2 0.2 1 439 43 43 THR CA C 62.5 0.2 1 440 43 43 THR CB C 68.8 0.2 1 441 43 43 THR CG2 C 21.8 0.2 1 442 43 43 THR N N 116.8 0.2 1 443 44 44 TRP H H 10.09 0.02 1 444 44 44 TRP HA H 4.79 0.02 1 445 44 44 TRP HB2 H 3.17 0.02 2 446 44 44 TRP HB3 H 3.30 0.02 2 447 44 44 TRP HD1 H 7.50 0.02 1 448 44 44 TRP HE1 H 10.54 0.02 1 449 44 44 TRP HE3 H 7.43 0.02 1 450 44 44 TRP HZ2 H 7.77 0.02 1 451 44 44 TRP HZ3 H 6.96 0.02 1 452 44 44 TRP HH2 H 7.07 0.02 1 453 44 44 TRP CA C 53.5 0.2 1 454 44 44 TRP CB C 29.7 0.2 1 455 44 44 TRP CD1 C 129.5 0.2 1 456 44 44 TRP CE3 C 118.5 0.2 1 457 44 44 TRP CZ2 C 115.3 0.2 1 458 44 44 TRP CZ3 C 122.8 0.2 1 459 44 44 TRP CH2 C 124.1 0.2 1 460 44 44 TRP N N 132.5 0.2 1 461 44 44 TRP NE1 N 131.8 0.2 1 462 45 45 PRO HA H 4.05 0.02 1 463 45 45 PRO HB2 H 0.69 0.02 2 464 45 45 PRO HB3 H 2.22 0.02 2 465 45 45 PRO HG2 H 1.75 0.02 1 466 45 45 PRO HG3 H 1.75 0.02 1 467 45 45 PRO HD2 H 3.28 0.02 2 468 45 45 PRO HD3 H 3.97 0.02 2 469 45 45 PRO C C 175.6 0.2 1 470 45 45 PRO CA C 66.3 0.2 1 471 45 45 PRO CB C 32.4 0.2 1 472 45 45 PRO CG C 27.7 0.2 1 473 45 45 PRO CD C 51.9 0.2 1 474 46 46 THR H H 6.68 0.02 1 475 46 46 THR HA H 4.98 0.02 1 476 46 46 THR HB H 4.83 0.02 1 477 46 46 THR HG2 H 1.36 0.02 1 478 46 46 THR C C 176.5 0.2 1 479 46 46 THR CA C 60.9 0.2 1 480 46 46 THR CB C 75.8 0.2 1 481 46 46 THR CG2 C 24.2 0.2 1 482 46 46 THR N N 98.2 0.2 1 483 47 47 SER H H 9.60 0.02 1 484 47 47 SER HA H 4.20 0.02 1 485 47 47 SER HB2 H 3.85 0.02 2 486 47 47 SER HB3 H 3.98 0.02 2 487 47 47 SER C C 175.8 0.2 1 488 47 47 SER CA C 62.2 0.2 1 489 47 47 SER CB C 62.1 0.2 1 490 47 47 SER N N 115.9 0.2 1 491 48 48 GLU H H 7.94 0.02 1 492 48 48 GLU HA H 4.06 0.02 1 493 48 48 GLU HB2 H 1.90 0.02 1 494 48 48 GLU HB3 H 1.90 0.02 1 495 48 48 GLU HG2 H 2.03 0.02 1 496 48 48 GLU HG3 H 2.03 0.02 1 497 48 48 GLU C C 178.4 0.2 1 498 48 48 GLU CA C 60.0 0.2 1 499 48 48 GLU CB C 29.1 0.2 1 500 48 48 GLU CG C 34.2 0.2 1 501 48 48 GLU N N 124.4 0.2 1 502 49 49 HIS H H 8.37 0.02 1 503 49 49 HIS HA H 3.73 0.02 1 504 49 49 HIS HB2 H 3.30 0.02 2 505 49 49 HIS HB3 H 3.84 0.02 2 506 49 49 HIS HD1 H 9.00 0.02 1 507 49 49 HIS HD2 H 8.13 0.02 1 508 49 49 HIS HE1 H 7.22 0.02 1 509 49 49 HIS HE2 H 11.30 0.02 1 510 49 49 HIS C C 176.6 0.2 1 511 49 49 HIS CA C 61.8 0.2 1 512 49 49 HIS CB C 32.7 0.2 1 513 49 49 HIS CD2 C 121.7 0.2 1 514 49 49 HIS CE1 C 136.7 0.2 1 515 49 49 HIS N N 116.5 0.2 1 516 49 49 HIS NE2 N 168.5 0.2 1 517 50 50 TYR H H 7.19 0.02 1 518 50 50 TYR HA H 2.76 0.02 1 519 50 50 TYR HB2 H 2.27 0.02 2 520 50 50 TYR HB3 H 2.62 0.02 2 521 50 50 TYR HD1 H 5.56 0.02 1 522 50 50 TYR HD2 H 5.56 0.02 1 523 50 50 TYR HE1 H 6.53 0.02 1 524 50 50 TYR HE2 H 6.53 0.02 1 525 50 50 TYR C C 175.6 0.2 1 526 50 50 TYR CA C 62.1 0.2 1 527 50 50 TYR CB C 38.6 0.2 1 528 50 50 TYR CD1 C 131.6 0.2 1 529 50 50 TYR CD2 C 131.6 0.2 1 530 50 50 TYR CE1 C 117.7 0.2 1 531 50 50 TYR CE2 C 117.7 0.2 1 532 50 50 TYR N N 115.1 0.2 1 533 51 51 PHE H H 8.26 0.02 1 534 51 51 PHE HA H 3.69 0.02 1 535 51 51 PHE HB2 H 2.96 0.02 2 536 51 51 PHE HB3 H 3.02 0.02 2 537 51 51 PHE HD1 H 7.01 0.02 1 538 51 51 PHE HD2 H 7.01 0.02 1 539 51 51 PHE HE1 H 7.57 0.02 1 540 51 51 PHE HE2 H 7.57 0.02 1 541 51 51 PHE HZ H 7.85 0.02 1 542 51 51 PHE C C 175.5 0.2 1 543 51 51 PHE CA C 61.7 0.2 1 544 51 51 PHE CB C 39.9 0.2 1 545 51 51 PHE CD1 C 131.8 0.2 1 546 51 51 PHE CD2 C 131.8 0.2 1 547 51 51 PHE CE1 C 131.6 0.2 1 548 51 51 PHE CE2 C 131.6 0.2 1 549 51 51 PHE CZ C 130.9 0.2 1 550 51 51 PHE N N 117.9 0.2 1 551 52 52 GLN H H 8.33 0.02 1 552 52 52 GLN HA H 3.61 0.02 1 553 52 52 GLN HB2 H 1.75 0.02 2 554 52 52 GLN HB3 H 2.07 0.02 2 555 52 52 GLN HG2 H 2.07 0.02 1 556 52 52 GLN HG3 H 2.07 0.02 1 557 52 52 GLN HE21 H 9.13 0.02 1 558 52 52 GLN HE22 H 6.82 0.02 1 559 52 52 GLN C C 178.5 0.2 1 560 52 52 GLN CA C 57.2 0.2 1 561 52 52 GLN CB C 27.7 0.2 1 562 52 52 GLN CG C 32.4 0.2 1 563 52 52 GLN N N 111.7 0.2 1 564 52 52 GLN NE2 N 112.4 0.2 1 565 53 53 ALA H H 7.71 0.02 1 566 53 53 ALA HA H 4.16 0.02 1 567 53 53 ALA HB H 1.57 0.02 1 568 53 53 ALA C C 179.1 0.2 1 569 53 53 ALA CA C 54.8 0.2 1 570 53 53 ALA CB C 20.0 0.2 1 571 53 53 ALA N N 115.5 0.2 1 572 54 54 GLN H H 7.10 0.02 1 573 54 54 GLN HA H 3.68 0.02 1 574 54 54 GLN HB2 H 1.77 0.02 2 575 54 54 GLN HB3 H 2.16 0.02 2 576 54 54 GLN HG2 H 1.62 0.02 2 577 54 54 GLN HG3 H 1.89 0.02 2 578 54 54 GLN HE21 H 6.79 0.02 2 579 54 54 GLN HE22 H 5.47 0.02 2 580 54 54 GLN C C 175.4 0.2 1 581 54 54 GLN CA C 56.1 0.2 1 582 54 54 GLN CB C 27.6 0.2 1 583 54 54 GLN CG C 32.9 0.2 1 584 54 54 GLN CD C 179.7 0.2 1 585 54 54 GLN N N 110.1 0.2 1 586 54 54 GLN NE2 N 114.6 0.2 1 587 55 55 LYS H H 6.49 0.02 1 588 55 55 LYS HA H 2.85 0.02 1 589 55 55 LYS HB2 H -0.29 0.02 2 590 55 55 LYS HB3 H 0.37 0.02 2 591 55 55 LYS HG2 H -0.28 0.02 2 592 55 55 LYS HG3 H -0.86 0.02 2 593 55 55 LYS HD2 H 0.70 0.02 2 594 55 55 LYS HD3 H 1.27 0.02 2 595 55 55 LYS HE2 H 2.32 0.02 2 596 55 55 LYS HE3 H 2.48 0.02 2 597 55 55 LYS C C 175.5 0.2 1 598 55 55 LYS CA C 57.9 0.2 1 599 55 55 LYS CB C 31.4 0.2 1 600 55 55 LYS CG C 22.9 0.2 1 601 55 55 LYS CD C 29.4 0.2 1 602 55 55 LYS CE C 42.3 0.2 1 603 55 55 LYS N N 116.6 0.2 1 604 56 56 PHE H H 7.19 0.02 1 605 56 56 PHE HA H 4.74 0.02 1 606 56 56 PHE HB2 H 2.84 0.02 2 607 56 56 PHE HB3 H 3.48 0.02 2 608 56 56 PHE HD1 H 7.24 0.02 1 609 56 56 PHE HD2 H 7.24 0.02 1 610 56 56 PHE HE1 H 7.29 0.02 1 611 56 56 PHE HE2 H 7.29 0.02 1 612 56 56 PHE HZ H 7.42 0.02 1 613 56 56 PHE C C 175.1 0.2 1 614 56 56 PHE CA C 58.2 0.2 1 615 56 56 PHE CB C 40.8 0.2 1 616 56 56 PHE CD1 C 132.6 0.2 1 617 56 56 PHE CD2 C 132.6 0.2 1 618 56 56 PHE CE1 C 132.6 0.2 1 619 56 56 PHE CE2 C 132.6 0.2 1 620 56 56 PHE CZ C 130.0 0.2 1 621 56 56 PHE N N 114.7 0.2 1 622 57 57 LEU H H 8.43 0.02 1 623 57 57 LEU HA H 4.20 0.02 1 624 57 57 LEU HB2 H 1.64 0.02 1 625 57 57 LEU HB3 H 1.64 0.02 1 626 57 57 LEU HG H 1.52 0.02 1 627 57 57 LEU HD1 H 0.98 0.02 1 628 57 57 LEU HD2 H 0.93 0.02 1 629 57 57 LEU C C 177.0 0.2 1 630 57 57 LEU CA C 55.8 0.2 1 631 57 57 LEU CB C 43.0 0.2 1 632 57 57 LEU CG C 27.3 0.2 1 633 57 57 LEU CD1 C 25.4 0.2 1 634 57 57 LEU CD2 C 23.5 0.2 1 635 57 57 LEU N N 122.2 0.2 1 636 58 58 ASP H H 7.83 0.02 1 637 58 58 ASP HA H 4.70 0.02 1 638 58 58 ASP HB2 H 2.72 0.02 2 639 58 58 ASP HB3 H 2.82 0.02 2 640 58 58 ASP C C 176.3 0.2 1 641 58 58 ASP CA C 54.0 0.2 1 642 58 58 ASP CB C 42.2 0.2 1 643 58 58 ASP N N 118.1 0.2 1 644 59 59 GLU H H 9.18 0.02 1 645 59 59 GLU HA H 3.92 0.02 1 646 59 59 GLU HB2 H 2.12 0.02 2 647 59 59 GLU HB3 H 2.18 0.02 2 648 59 59 GLU HG2 H 2.41 0.02 1 649 59 59 GLU HG3 H 2.41 0.02 1 650 59 59 GLU C C 178.2 0.2 1 651 59 59 GLU CA C 59.7 0.2 1 652 59 59 GLU CB C 29.7 0.2 1 653 59 59 GLU CG C 35.9 0.2 1 654 59 59 GLU N N 129.1 0.2 1 655 60 60 LYS H H 8.44 0.02 1 656 60 60 LYS HA H 4.05 0.02 1 657 60 60 LYS HB2 H 1.87 0.02 2 658 60 60 LYS HB3 H 2.00 0.02 2 659 60 60 LYS HG2 H 1.39 0.02 2 660 60 60 LYS HG3 H 1.52 0.02 2 661 60 60 LYS HD2 H 1.72 0.02 1 662 60 60 LYS HD3 H 1.72 0.02 1 663 60 60 LYS HE2 H 3.02 0.02 1 664 60 60 LYS HE3 H 3.02 0.02 1 665 60 60 LYS C C 179.5 0.2 1 666 60 60 LYS CA C 59.6 0.2 1 667 60 60 LYS CB C 31.6 0.2 1 668 60 60 LYS CG C 25.1 0.2 1 669 60 60 LYS CD C 29.1 0.2 1 670 60 60 LYS CE C 42.0 0.2 1 671 60 60 LYS N N 118.3 0.2 1 672 61 61 TYR H H 7.57 0.02 1 673 61 61 TYR HA H 4.45 0.02 1 674 61 61 TYR HB2 H 2.64 0.02 2 675 61 61 TYR HB3 H 3.04 0.02 2 676 61 61 TYR HD1 H 6.59 0.02 1 677 61 61 TYR HD2 H 6.59 0.02 1 678 61 61 TYR HE1 H 6.07 0.02 1 679 61 61 TYR HE2 H 6.07 0.02 1 680 61 61 TYR C C 177.8 0.2 1 681 61 61 TYR CA C 60.4 0.2 1 682 61 61 TYR CB C 38.5 0.2 1 683 61 61 TYR CD1 C 132.6 0.2 1 684 61 61 TYR CD2 C 132.6 0.2 1 685 61 61 TYR CE1 C 117.7 0.2 1 686 61 61 TYR CE2 C 117.7 0.2 1 687 61 61 TYR N N 120.8 0.2 1 688 62 62 ARG H H 7.91 0.02 1 689 62 62 ARG HA H 3.92 0.02 1 690 62 62 ARG HB2 H 1.88 0.02 2 691 62 62 ARG HB3 H 2.39 0.02 2 692 62 62 ARG HG2 H 2.13 0.02 1 693 62 62 ARG HG3 H 2.13 0.02 1 694 62 62 ARG HD2 H 3.05 0.02 2 695 62 62 ARG HD3 H 3.45 0.02 2 696 62 62 ARG C C 178.5 0.2 1 697 62 62 ARG CA C 61.6 0.2 1 698 62 62 ARG CB C 31.1 0.2 1 699 62 62 ARG CG C 27.4 0.2 1 700 62 62 ARG CD C 44.9 0.2 1 701 62 62 ARG N N 116.5 0.2 1 702 63 63 GLU H H 7.86 0.02 1 703 63 63 GLU HA H 4.15 0.02 1 704 63 63 GLU HB2 H 1.95 0.02 2 705 63 63 GLU HB3 H 2.13 0.02 2 706 63 63 GLU HG2 H 2.28 0.02 2 707 63 63 GLU HG3 H 2.46 0.02 2 708 63 63 GLU C C 178.2 0.2 1 709 63 63 GLU CA C 57.7 0.2 1 710 63 63 GLU CB C 30.0 0.2 1 711 63 63 GLU CG C 36.3 0.2 1 712 63 63 GLU N N 116.6 0.2 1 713 64 64 GLU H H 7.62 0.02 1 714 64 64 GLU HA H 3.86 0.02 1 715 64 64 GLU HB2 H 1.88 0.02 2 716 64 64 GLU HB3 H 2.10 0.02 2 717 64 64 GLU HG2 H 2.18 0.02 2 718 64 64 GLU HG3 H 2.46 0.02 2 719 64 64 GLU C C 179.6 0.2 1 720 64 64 GLU CA C 59.6 0.2 1 721 64 64 GLU CB C 29.1 0.2 1 722 64 64 GLU CG C 36.7 0.2 1 723 64 64 GLU N N 120.2 0.2 1 724 65 65 ILE H H 7.59 0.02 1 725 65 65 ILE HA H 3.62 0.02 1 726 65 65 ILE HB H 2.00 0.02 1 727 65 65 ILE HG12 H 0.77 0.02 2 728 65 65 ILE HG13 H 1.30 0.02 2 729 65 65 ILE HG2 H 1.04 0.02 1 730 65 65 ILE HD1 H 0.54 0.02 1 731 65 65 ILE C C 177.0 0.2 1 732 65 65 ILE CA C 65.3 0.2 1 733 65 65 ILE CB C 38.0 0.2 1 734 65 65 ILE CG1 C 29.0 0.2 1 735 65 65 ILE CG2 C 17.9 0.2 1 736 65 65 ILE CD1 C 14.3 0.2 1 737 65 65 ILE N N 118.7 0.2 1 738 66 66 ARG H H 8.08 0.02 1 739 66 66 ARG HA H 3.68 0.02 1 740 66 66 ARG HB2 H 1.34 0.02 2 741 66 66 ARG HB3 H 1.76 0.02 2 742 66 66 ARG HG2 H 0.52 0.02 2 743 66 66 ARG HG3 H 1.38 0.02 2 744 66 66 ARG HD2 H 0.89 0.02 2 745 66 66 ARG HD3 H 1.94 0.02 2 746 66 66 ARG HE H 8.66 0.02 1 747 66 66 ARG C C 176.0 0.2 1 748 66 66 ARG CA C 60.5 0.2 1 749 66 66 ARG CB C 31.3 0.2 1 750 66 66 ARG CG C 28.9 0.2 1 751 66 66 ARG CD C 41.8 0.2 1 752 66 66 ARG CZ C 159.4 0.2 1 753 66 66 ARG N N 118.5 0.2 1 754 66 66 ARG NE N 82.2 0.2 1 755 67 67 ARG H H 7.19 0.02 1 756 67 67 ARG HA H 4.00 0.02 1 757 67 67 ARG HB2 H 1.76 0.02 2 758 67 67 ARG HB3 H 1.91 0.02 2 759 67 67 ARG HG2 H 1.59 0.02 2 760 67 67 ARG HG3 H 1.76 0.02 2 761 67 67 ARG HD2 H 3.12 0.02 1 762 67 67 ARG HD3 H 3.12 0.02 1 763 67 67 ARG HE H 7.34 0.02 1 764 67 67 ARG C C 177.4 0.2 1 765 67 67 ARG CA C 56.8 0.2 1 766 67 67 ARG CB C 31.3 0.2 1 767 67 67 ARG CG C 27.8 0.2 1 768 67 67 ARG CD C 43.6 0.2 1 769 67 67 ARG CZ C 159.5 0.2 1 770 67 67 ARG N N 110.1 0.2 1 771 67 67 ARG NE N 85.2 0.2 1 772 68 68 VAL H H 7.50 0.02 1 773 68 68 VAL HA H 4.41 0.02 1 774 68 68 VAL HB H 2.30 0.02 1 775 68 68 VAL HG1 H 1.13 0.02 1 776 68 68 VAL HG2 H 1.18 0.02 1 777 68 68 VAL C C 177.2 0.2 1 778 68 68 VAL CA C 61.5 0.2 1 779 68 68 VAL CB C 32.5 0.2 1 780 68 68 VAL CG1 C 21.6 0.2 1 781 68 68 VAL CG2 C 20.0 0.2 1 782 68 68 VAL N N 118.6 0.2 1 783 69 69 SER H H 8.63 0.02 1 784 69 69 SER HA H 4.23 0.02 1 785 69 69 SER HB2 H 3.94 0.02 1 786 69 69 SER HB3 H 3.94 0.02 1 787 69 69 SER C C 175.7 0.2 1 788 69 69 SER CA C 61.4 0.2 1 789 69 69 SER CB C 63.3 0.2 1 790 69 69 SER N N 119.8 0.2 1 791 70 70 SER H H 7.88 0.02 1 792 70 70 SER HA H 5.15 0.02 1 793 70 70 SER HB2 H 3.82 0.02 2 794 70 70 SER HB3 H 4.17 0.02 2 795 70 70 SER CA C 54.3 0.2 1 796 70 70 SER CB C 64.3 0.2 1 797 70 70 SER N N 114.4 0.2 1 798 71 71 PRO HA H 3.81 0.02 1 799 71 71 PRO HB2 H 1.46 0.02 2 800 71 71 PRO HB3 H 2.41 0.02 2 801 71 71 PRO HG2 H 2.12 0.02 2 802 71 71 PRO HG3 H 2.85 0.02 2 803 71 71 PRO HD2 H 4.04 0.02 2 804 71 71 PRO HD3 H 4.37 0.02 2 805 71 71 PRO C C 176.6 0.2 1 806 71 71 PRO CA C 64.2 0.2 1 807 71 71 PRO CB C 30.8 0.2 1 808 71 71 PRO CG C 27.1 0.2 1 809 71 71 PRO CD C 51.1 0.2 1 810 72 72 MET H H 7.49 0.02 1 811 72 72 MET HA H 4.12 0.02 1 812 72 72 MET HB2 H 2.03 0.02 1 813 72 72 MET HB3 H 2.03 0.02 1 814 72 72 MET HG2 H 2.54 0.02 1 815 72 72 MET HG3 H 2.54 0.02 1 816 72 72 MET HE H 2.07 0.02 1 817 72 72 MET C C 179.2 0.2 1 818 72 72 MET CA C 58.8 0.2 1 819 72 72 MET CB C 32.0 0.2 1 820 72 72 MET CG C 32.9 0.2 1 821 72 72 MET CE C 17.3 0.2 1 822 72 72 MET N N 118.8 0.2 1 823 73 73 VAL H H 7.13 0.02 1 824 73 73 VAL HA H 3.59 0.02 1 825 73 73 VAL HB H 2.12 0.02 1 826 73 73 VAL HG1 H 1.06 0.02 2 827 73 73 VAL HG2 H 1.06 0.02 2 828 73 73 VAL C C 177.9 0.2 1 829 73 73 VAL CA C 65.9 0.2 1 830 73 73 VAL CB C 31.4 0.2 1 831 73 73 VAL CG1 C 22.4 0.2 1 832 73 73 VAL CG2 C 22.4 0.2 1 833 73 73 VAL N N 121.8 0.2 1 834 74 74 ALA H H 7.59 0.02 1 835 74 74 ALA HA H 3.78 0.02 1 836 74 74 ALA HB H 0.70 0.02 1 837 74 74 ALA C C 178.8 0.2 1 838 74 74 ALA CA C 55.6 0.2 1 839 74 74 ALA CB C 16.8 0.2 1 840 74 74 ALA N N 122.7 0.2 1 841 75 75 ALA H H 8.06 0.02 1 842 75 75 ALA HA H 3.94 0.02 1 843 75 75 ALA HB H 1.64 0.02 1 844 75 75 ALA C C 179.8 0.2 1 845 75 75 ALA CA C 55.3 0.2 1 846 75 75 ALA CB C 17.7 0.2 1 847 75 75 ALA N N 117.8 0.2 1 848 76 76 ARG H H 7.52 0.02 1 849 76 76 ARG HA H 4.01 0.02 1 850 76 76 ARG HB2 H 1.99 0.02 2 851 76 76 ARG HB3 H 2.07 0.02 2 852 76 76 ARG HG2 H 1.65 0.02 2 853 76 76 ARG HG3 H 1.81 0.02 2 854 76 76 ARG HD2 H 3.24 0.02 1 855 76 76 ARG HD3 H 3.24 0.02 1 856 76 76 ARG CA C 59.8 0.2 1 857 76 76 ARG CB C 29.9 0.2 1 858 76 76 ARG CG C 27.2 0.2 1 859 76 76 ARG CD C 43.8 0.2 1 860 76 76 ARG N N 119.3 0.2 1 861 77 77 MET H H 8.81 0.02 1 862 77 77 MET HA H 4.02 0.02 1 863 77 77 MET HB2 H 2.11 0.02 1 864 77 77 MET HB3 H 2.11 0.02 1 865 77 77 MET HG2 H 2.41 0.02 2 866 77 77 MET HG3 H 2.81 0.02 2 867 77 77 MET HE H 1.79 0.02 1 868 77 77 MET C C 180.2 0.2 1 869 77 77 MET CA C 59.6 0.2 1 870 77 77 MET CB C 33.4 0.2 1 871 77 77 MET CG C 32.8 0.2 1 872 77 77 MET CE C 17.2 0.2 1 873 77 77 MET N N 121.5 0.2 1 874 78 78 GLY H H 8.40 0.02 1 875 78 78 GLY HA2 H 4.31 0.02 2 876 78 78 GLY HA3 H 4.60 0.02 2 877 78 78 GLY C C 174.5 0.2 1 878 78 78 GLY CA C 45.6 0.2 1 879 78 78 GLY N N 107.6 0.2 1 880 79 79 ARG H H 7.57 0.02 1 881 79 79 ARG HA H 4.58 0.02 1 882 79 79 ARG HB2 H 1.93 0.02 2 883 79 79 ARG HB3 H 2.12 0.02 2 884 79 79 ARG HG2 H 1.79 0.02 2 885 79 79 ARG HG3 H 1.99 0.02 2 886 79 79 ARG HD2 H 3.30 0.02 1 887 79 79 ARG HD3 H 3.30 0.02 1 888 79 79 ARG C C 176.0 0.2 1 889 79 79 ARG CA C 55.7 0.2 1 890 79 79 ARG CB C 30.9 0.2 1 891 79 79 ARG CG C 27.9 0.2 1 892 79 79 ARG CD C 44.0 0.2 1 893 79 79 ARG N N 118.4 0.2 1 894 80 80 ASP H H 7.14 0.02 1 895 80 80 ASP HA H 4.48 0.02 1 896 80 80 ASP HB2 H 2.71 0.02 2 897 80 80 ASP HB3 H 2.87 0.02 2 898 80 80 ASP C C 177.0 0.2 1 899 80 80 ASP CA C 55.2 0.2 1 900 80 80 ASP CB C 41.4 0.2 1 901 80 80 ASP N N 120.0 0.2 1 902 81 81 ARG H H 8.63 0.02 1 903 81 81 ARG HA H 4.50 0.02 1 904 81 81 ARG HB2 H 1.82 0.02 2 905 81 81 ARG HB3 H 2.16 0.02 2 906 81 81 ARG HG2 H 1.76 0.02 2 907 81 81 ARG HG3 H 1.86 0.02 2 908 81 81 ARG HD2 H 3.26 0.02 1 909 81 81 ARG HD3 H 3.26 0.02 1 910 81 81 ARG C C 176.9 0.2 1 911 81 81 ARG CA C 56.4 0.2 1 912 81 81 ARG CB C 29.7 0.2 1 913 81 81 ARG CG C 27.4 0.2 1 914 81 81 ARG CD C 43.2 0.2 1 915 81 81 ARG N N 125.7 0.2 1 916 82 82 SER H H 9.01 0.02 1 917 82 82 SER HA H 4.41 0.02 1 918 82 82 SER HB2 H 3.87 0.02 2 919 82 82 SER HB3 H 4.00 0.02 2 920 82 82 SER C C 174.2 0.2 1 921 82 82 SER CA C 59.7 0.2 1 922 82 82 SER CB C 64.0 0.2 1 923 82 82 SER N N 116.6 0.2 1 924 83 83 LYS H H 7.07 0.02 1 925 83 83 LYS HA H 4.60 0.02 1 926 83 83 LYS HB2 H 1.34 0.02 2 927 83 83 LYS HB3 H 1.56 0.02 2 928 83 83 LYS HG2 H 0.39 0.02 2 929 83 83 LYS HG3 H 0.76 0.02 2 930 83 83 LYS HD2 H 0.75 0.02 2 931 83 83 LYS HD3 H 1.01 0.02 2 932 83 83 LYS HE2 H 2.27 0.02 2 933 83 83 LYS HE3 H 2.36 0.02 2 934 83 83 LYS CA C 52.1 0.2 1 935 83 83 LYS CB C 33.0 0.2 1 936 83 83 LYS CG C 23.6 0.2 1 937 83 83 LYS CD C 27.8 0.2 1 938 83 83 LYS CE C 42.1 0.2 1 939 83 83 LYS N N 123.3 0.2 1 940 84 84 PRO HA H 4.42 0.02 1 941 84 84 PRO HB2 H 1.99 0.02 2 942 84 84 PRO HB3 H 2.31 0.02 2 943 84 84 PRO HG2 H 2.13 0.02 2 944 84 84 PRO HG3 H 2.22 0.02 2 945 84 84 PRO HD2 H 3.65 0.02 2 946 84 84 PRO HD3 H 3.88 0.02 2 947 84 84 PRO CA C 63.5 0.2 1 948 84 84 PRO CB C 32.3 0.2 1 949 84 84 PRO CG C 27.8 0.2 1 950 84 84 PRO CD C 50.5 0.2 1 951 85 85 LEU HA H 4.52 0.02 1 952 85 85 LEU HB2 H 1.42 0.02 2 953 85 85 LEU HB3 H 1.55 0.02 2 954 85 85 LEU HG H 1.66 0.02 1 955 85 85 LEU HD1 H 0.72 0.02 1 956 85 85 LEU HD2 H 0.42 0.02 1 957 85 85 LEU CA C 54.0 0.2 1 958 85 85 LEU CB C 44.2 0.2 1 959 85 85 LEU CG C 26.9 0.2 1 960 85 85 LEU CD1 C 25.1 0.2 1 961 85 85 LEU CD2 C 24.7 0.2 1 962 86 86 ARG H H 8.43 0.02 1 963 86 86 ARG HA H 4.22 0.02 1 964 86 86 ARG HB2 H 1.84 0.02 1 965 86 86 ARG HB3 H 1.84 0.02 1 966 86 86 ARG HG2 H 1.65 0.02 2 967 86 86 ARG HG3 H 1.83 0.02 2 968 86 86 ARG HD2 H 3.22 0.02 2 969 86 86 ARG HD3 H 3.36 0.02 2 970 86 86 ARG HE H 7.43 0.02 1 971 86 86 ARG C C 177.7 0.2 1 972 86 86 ARG CA C 56.6 0.2 1 973 86 86 ARG CB C 31.3 0.2 1 974 86 86 ARG CG C 26.6 0.2 1 975 86 86 ARG CD C 44.9 0.2 1 976 86 86 ARG CZ C 160.0 0.2 1 977 86 86 ARG N N 121.3 0.2 1 978 86 86 ARG NE N 83.8 0.2 1 979 87 87 LYS H H 8.91 0.02 1 980 87 87 LYS HA H 4.16 0.02 1 981 87 87 LYS HB2 H 1.92 0.02 1 982 87 87 LYS HB3 H 1.92 0.02 1 983 87 87 LYS HG2 H 1.59 0.02 2 984 87 87 LYS HG3 H 1.64 0.02 2 985 87 87 LYS HD2 H 1.78 0.02 1 986 87 87 LYS HD3 H 1.78 0.02 1 987 87 87 LYS HE2 H 3.09 0.02 1 988 87 87 LYS HE3 H 3.09 0.02 1 989 87 87 LYS C C 177.1 0.2 1 990 87 87 LYS CA C 58.3 0.2 1 991 87 87 LYS CB C 32.5 0.2 1 992 87 87 LYS CG C 25.2 0.2 1 993 87 87 LYS CD C 29.0 0.2 1 994 87 87 LYS CE C 42.0 0.2 1 995 87 87 LYS N N 125.2 0.2 1 996 88 88 ASN H H 8.51 0.02 1 997 88 88 ASN HA H 4.96 0.02 1 998 88 88 ASN HB2 H 2.87 0.02 2 999 88 88 ASN HB3 H 3.12 0.02 2 1000 88 88 ASN HD21 H 7.64 0.02 1 1001 88 88 ASN HD22 H 6.88 0.02 1 1002 88 88 ASN C C 176.4 0.2 1 1003 88 88 ASN CA C 52.4 0.2 1 1004 88 88 ASN CB C 37.3 0.2 1 1005 88 88 ASN CG C 178.0 0.2 1 1006 88 88 ASN N N 115.3 0.2 1 1007 88 88 ASN ND2 N 111.4 0.2 1 1008 89 89 TRP H H 7.67 0.02 1 1009 89 89 TRP HA H 4.45 0.02 1 1010 89 89 TRP HB2 H 3.11 0.02 2 1011 89 89 TRP HB3 H 3.46 0.02 2 1012 89 89 TRP HD1 H 7.20 0.02 1 1013 89 89 TRP HE1 H 10.14 0.02 1 1014 89 89 TRP HE3 H 7.05 0.02 1 1015 89 89 TRP HZ2 H 6.85 0.02 1 1016 89 89 TRP HZ3 H 6.46 0.02 1 1017 89 89 TRP HH2 H 6.44 0.02 1 1018 89 89 TRP C C 176.7 0.2 1 1019 89 89 TRP CA C 59.8 0.2 1 1020 89 89 TRP CB C 30.5 0.2 1 1021 89 89 TRP CD1 C 126.8 0.2 1 1022 89 89 TRP CE3 C 120.4 0.2 1 1023 89 89 TRP CZ2 C 115.9 0.2 1 1024 89 89 TRP CZ3 C 120.7 0.2 1 1025 89 89 TRP CH2 C 124.4 0.2 1 1026 89 89 TRP N N 119.9 0.2 1 1027 89 89 TRP NE1 N 128.2 0.2 1 1028 90 90 GLU H H 8.82 0.02 1 1029 90 90 GLU HA H 3.64 0.02 1 1030 90 90 GLU HB2 H 1.95 0.02 2 1031 90 90 GLU HB3 H 2.05 0.02 2 1032 90 90 GLU HG2 H 2.39 0.02 1 1033 90 90 GLU HG3 H 2.39 0.02 1 1034 90 90 GLU C C 178.5 0.2 1 1035 90 90 GLU CA C 59.3 0.2 1 1036 90 90 GLU CB C 28.9 0.2 1 1037 90 90 GLU CG C 36.0 0.2 1 1038 90 90 GLU N N 113.5 0.2 1 1039 91 91 SER H H 7.59 0.02 1 1040 91 91 SER HA H 4.45 0.02 1 1041 91 91 SER HB2 H 3.98 0.02 1 1042 91 91 SER HB3 H 3.98 0.02 1 1043 91 91 SER C C 175.7 0.2 1 1044 91 91 SER CA C 60.1 0.2 1 1045 91 91 SER CB C 63.8 0.2 1 1046 91 91 SER N N 111.0 0.2 1 1047 92 92 VAL H H 7.43 0.02 1 1048 92 92 VAL HA H 4.62 0.02 1 1049 92 92 VAL HB H 2.33 0.02 1 1050 92 92 VAL HG1 H 0.86 0.02 1 1051 92 92 VAL HG2 H 0.80 0.02 1 1052 92 92 VAL C C 177.8 0.2 1 1053 92 92 VAL CA C 61.6 0.2 1 1054 92 92 VAL CB C 33.4 0.2 1 1055 92 92 VAL CG1 C 21.0 0.2 1 1056 92 92 VAL CG2 C 18.9 0.2 1 1057 92 92 VAL N N 113.7 0.2 1 1058 93 93 LYS H H 7.63 0.02 1 1059 93 93 LYS HA H 3.11 0.02 1 1060 93 93 LYS HB2 H 0.30 0.02 2 1061 93 93 LYS HB3 H 1.42 0.02 2 1062 93 93 LYS HG2 H 1.14 0.02 2 1063 93 93 LYS HG3 H 1.39 0.02 2 1064 93 93 LYS HD2 H 1.23 0.02 2 1065 93 93 LYS HD3 H 1.71 0.02 2 1066 93 93 LYS HE2 H 2.33 0.02 2 1067 93 93 LYS HE3 H 2.62 0.02 2 1068 93 93 LYS C C 177.7 0.2 1 1069 93 93 LYS CA C 60.0 0.2 1 1070 93 93 LYS CB C 31.6 0.2 1 1071 93 93 LYS CG C 23.8 0.2 1 1072 93 93 LYS CD C 30.4 0.2 1 1073 93 93 LYS CE C 42.0 0.2 1 1074 93 93 LYS N N 121.9 0.2 1 1075 94 94 GLU H H 8.52 0.02 1 1076 94 94 GLU HA H 4.41 0.02 1 1077 94 94 GLU HB2 H 2.03 0.02 2 1078 94 94 GLU HB3 H 2.41 0.02 2 1079 94 94 GLU HG2 H 2.32 0.02 2 1080 94 94 GLU HG3 H 2.73 0.02 2 1081 94 94 GLU C C 178.3 0.2 1 1082 94 94 GLU CA C 61.6 0.2 1 1083 94 94 GLU CB C 28.2 0.2 1 1084 94 94 GLU CG C 37.9 0.2 1 1085 94 94 GLU N N 118.5 0.2 1 1086 95 95 GLN H H 7.84 0.02 1 1087 95 95 GLN HA H 4.24 0.02 1 1088 95 95 GLN HB2 H 2.29 0.02 2 1089 95 95 GLN HB3 H 2.36 0.02 2 1090 95 95 GLN HG2 H 2.52 0.02 1 1091 95 95 GLN HG3 H 2.52 0.02 1 1092 95 95 GLN HE21 H 7.55 0.02 2 1093 95 95 GLN HE22 H 6.92 0.02 2 1094 95 95 GLN C C 179.6 0.2 1 1095 95 95 GLN CA C 59.0 0.2 1 1096 95 95 GLN CB C 27.9 0.2 1 1097 95 95 GLN CG C 33.5 0.2 1 1098 95 95 GLN N N 121.3 0.2 1 1099 95 95 GLN NE2 N 111.6 0.2 1 1100 96 96 VAL H H 8.20 0.02 1 1101 96 96 VAL HA H 3.84 0.02 1 1102 96 96 VAL HB H 2.32 0.02 1 1103 96 96 VAL HG1 H 1.16 0.02 1 1104 96 96 VAL HG2 H 1.11 0.02 1 1105 96 96 VAL CA C 66.7 0.2 1 1106 96 96 VAL CB C 31.5 0.2 1 1107 96 96 VAL CG1 C 22.9 0.2 1 1108 96 96 VAL CG2 C 21.9 0.2 1 1109 96 96 VAL N N 121.4 0.2 1 1110 97 97 MET H H 8.41 0.02 1 1111 97 97 MET HA H 4.50 0.02 1 1112 97 97 MET HB2 H 2.14 0.02 2 1113 97 97 MET HB3 H 2.24 0.02 2 1114 97 97 MET HE H -0.21 0.02 1 1115 97 97 MET C C 178.2 0.2 1 1116 97 97 MET CA C 57.6 0.2 1 1117 97 97 MET CB C 31.6 0.2 1 1118 97 97 MET CE C 13.9 0.2 1 1119 97 97 MET N N 118.8 0.2 1 1120 98 98 ARG H H 8.85 0.02 1 1121 98 98 ARG HA H 3.83 0.02 1 1122 98 98 ARG HB2 H 1.87 0.02 2 1123 98 98 ARG HB3 H 2.09 0.02 2 1124 98 98 ARG HG2 H 1.82 0.02 2 1125 98 98 ARG HG3 H 2.18 0.02 2 1126 98 98 ARG HD2 H 3.21 0.02 2 1127 98 98 ARG HD3 H 3.30 0.02 2 1128 98 98 ARG HE H 8.77 0.02 1 1129 98 98 ARG C C 179.0 0.2 1 1130 98 98 ARG CA C 61.4 0.2 1 1131 98 98 ARG CB C 31.1 0.2 1 1132 98 98 ARG CG C 30.0 0.2 1 1133 98 98 ARG CD C 43.7 0.2 1 1134 98 98 ARG CZ C 159.9 0.2 1 1135 98 98 ARG N N 118.2 0.2 1 1136 98 98 ARG NE N 87.6 0.2 1 1137 99 99 LYS H H 7.81 0.02 1 1138 99 99 LYS HA H 4.05 0.02 1 1139 99 99 LYS HB2 H 2.05 0.02 2 1140 99 99 LYS HB3 H 2.14 0.02 2 1141 99 99 LYS HG2 H 1.21 0.02 2 1142 99 99 LYS HG3 H 1.55 0.02 2 1143 99 99 LYS HD2 H 1.80 0.02 1 1144 99 99 LYS HD3 H 1.80 0.02 1 1145 99 99 LYS HE2 H 2.97 0.02 1 1146 99 99 LYS HE3 H 2.97 0.02 1 1147 99 99 LYS C C 178.8 0.2 1 1148 99 99 LYS CA C 59.8 0.2 1 1149 99 99 LYS CB C 33.0 0.2 1 1150 99 99 LYS CG C 24.9 0.2 1 1151 99 99 LYS CD C 30.0 0.2 1 1152 99 99 LYS CE C 42.0 0.2 1 1153 99 99 LYS N N 120.3 0.2 1 1154 100 100 ALA H H 8.26 0.02 1 1155 100 100 ALA HA H 3.65 0.02 1 1156 100 100 ALA HB H 1.62 0.02 1 1157 100 100 ALA C C 178.7 0.2 1 1158 100 100 ALA CA C 55.0 0.2 1 1159 100 100 ALA CB C 18.7 0.2 1 1160 100 100 ALA N N 122.4 0.2 1 1161 101 101 LEU H H 8.66 0.02 1 1162 101 101 LEU HA H 4.13 0.02 1 1163 101 101 LEU HB2 H 1.37 0.02 2 1164 101 101 LEU HB3 H 1.96 0.02 2 1165 101 101 LEU HG H 2.04 0.02 1 1166 101 101 LEU HD1 H 0.76 0.02 1 1167 101 101 LEU HD2 H 1.02 0.02 1 1168 101 101 LEU C C 178.7 0.2 1 1169 101 101 LEU CA C 57.5 0.2 1 1170 101 101 LEU CB C 42.8 0.2 1 1171 101 101 LEU CG C 26.0 0.2 1 1172 101 101 LEU CD1 C 26.6 0.2 1 1173 101 101 LEU CD2 C 23.3 0.2 1 1174 101 101 LEU N N 114.8 0.2 1 1175 102 102 ARG H H 8.36 0.02 1 1176 102 102 ARG HA H 3.95 0.02 1 1177 102 102 ARG HB2 H 1.87 0.02 2 1178 102 102 ARG HB3 H 2.00 0.02 2 1179 102 102 ARG HG2 H 1.49 0.02 2 1180 102 102 ARG HG3 H 1.66 0.02 2 1181 102 102 ARG HD2 H 3.07 0.02 2 1182 102 102 ARG HD3 H 3.27 0.02 2 1183 102 102 ARG HE H 7.61 0.02 1 1184 102 102 ARG C C 177.4 0.2 1 1185 102 102 ARG CA C 60.2 0.2 1 1186 102 102 ARG CB C 29.1 0.2 1 1187 102 102 ARG CG C 27.9 0.2 1 1188 102 102 ARG CD C 43.1 0.2 1 1189 102 102 ARG CZ C 159.8 0.2 1 1190 102 102 ARG N N 118.8 0.2 1 1191 102 102 ARG NE N 84.1 0.2 1 1192 103 103 ALA H H 7.44 0.02 1 1193 103 103 ALA HA H 4.13 0.02 1 1194 103 103 ALA HB H 1.31 0.02 1 1195 103 103 ALA C C 178.1 0.2 1 1196 103 103 ALA CA C 55.3 0.2 1 1197 103 103 ALA CB C 18.9 0.2 1 1198 103 103 ALA N N 118.9 0.2 1 1199 104 104 LYS H H 7.72 0.02 1 1200 104 104 LYS HA H 3.70 0.02 1 1201 104 104 LYS HB2 H 1.79 0.02 2 1202 104 104 LYS HB3 H 2.06 0.02 2 1203 104 104 LYS HG2 H -0.08 0.02 2 1204 104 104 LYS HG3 H 0.78 0.02 2 1205 104 104 LYS HD2 H 2.28 0.02 1 1206 104 104 LYS HD3 H 2.28 0.02 1 1207 104 104 LYS C C 176.5 0.2 1 1208 104 104 LYS CA C 60.5 0.2 1 1209 104 104 LYS CB C 33.7 0.2 1 1210 104 104 LYS CG C 25.0 0.2 1 1211 104 104 LYS N N 116.7 0.2 1 1212 105 105 PHE H H 8.03 0.02 1 1213 105 105 PHE HA H 4.12 0.02 1 1214 105 105 PHE HB2 H 2.70 0.02 2 1215 105 105 PHE HB3 H 2.77 0.02 2 1216 105 105 PHE HD1 H 7.36 0.02 1 1217 105 105 PHE HD2 H 7.36 0.02 1 1218 105 105 PHE HE1 H 7.12 0.02 1 1219 105 105 PHE HE2 H 7.12 0.02 1 1220 105 105 PHE HZ H 6.88 0.02 1 1221 105 105 PHE C C 176.9 0.2 1 1222 105 105 PHE CA C 61.1 0.2 1 1223 105 105 PHE CB C 39.5 0.2 1 1224 105 105 PHE CD1 C 132.9 0.2 1 1225 105 105 PHE CD2 C 132.9 0.2 1 1226 105 105 PHE CE1 C 131.0 0.2 1 1227 105 105 PHE CE2 C 131.0 0.2 1 1228 105 105 PHE CZ C 128.1 0.2 1 1229 105 105 PHE N N 110.5 0.2 1 1230 106 106 GLU H H 8.73 0.02 1 1231 106 106 GLU HA H 4.22 0.02 1 1232 106 106 GLU HB2 H 1.96 0.02 2 1233 106 106 GLU HB3 H 2.32 0.02 2 1234 106 106 GLU HG2 H 2.22 0.02 2 1235 106 106 GLU HG3 H 2.61 0.02 2 1236 106 106 GLU C C 179.8 0.2 1 1237 106 106 GLU CA C 59.0 0.2 1 1238 106 106 GLU CB C 30.6 0.2 1 1239 106 106 GLU CG C 37.7 0.2 1 1240 106 106 GLU N N 117.0 0.2 1 1241 107 107 GLN H H 7.80 0.02 1 1242 107 107 GLN HA H 4.08 0.02 1 1243 107 107 GLN HB2 H 1.79 0.02 1 1244 107 107 GLN HB3 H 1.79 0.02 1 1245 107 107 GLN HG2 H 2.45 0.02 2 1246 107 107 GLN HG3 H 2.75 0.02 2 1247 107 107 GLN HE21 H 7.98 0.02 2 1248 107 107 GLN HE22 H 7.72 0.02 2 1249 107 107 GLN C C 175.6 0.2 1 1250 107 107 GLN CA C 57.4 0.2 1 1251 107 107 GLN CB C 27.6 0.2 1 1252 107 107 GLN CG C 35.2 0.2 1 1253 107 107 GLN CD C 180.8 0.2 1 1254 107 107 GLN N N 114.3 0.2 1 1255 107 107 GLN NE2 N 110.5 0.2 1 1256 108 108 HIS H H 6.63 0.02 1 1257 108 108 HIS HA H 5.13 0.02 1 1258 108 108 HIS HB2 H 2.69 0.02 2 1259 108 108 HIS HB3 H 2.83 0.02 2 1260 108 108 HIS HD2 H 7.47 0.02 1 1261 108 108 HIS HE1 H 8.41 0.02 1 1262 108 108 HIS C C 174.9 0.2 1 1263 108 108 HIS CA C 54.1 0.2 1 1264 108 108 HIS CB C 30.6 0.2 1 1265 108 108 HIS CD2 C 119.3 0.2 1 1266 108 108 HIS CE1 C 138.2 0.2 1 1267 108 108 HIS N N 116.4 0.2 1 1268 109 109 ALA H H 9.24 0.02 1 1269 109 109 ALA HA H 4.05 0.02 1 1270 109 109 ALA HB H 1.55 0.02 1 1271 109 109 ALA C C 180.4 0.2 1 1272 109 109 ALA CA C 55.9 0.2 1 1273 109 109 ALA CB C 18.8 0.2 1 1274 109 109 ALA N N 130.3 0.2 1 1275 110 110 GLU H H 10.13 0.02 1 1276 110 110 GLU HA H 4.21 0.02 1 1277 110 110 GLU HB2 H 2.08 0.02 1 1278 110 110 GLU HB3 H 2.08 0.02 1 1279 110 110 GLU HG2 H 2.35 0.02 2 1280 110 110 GLU HG3 H 2.42 0.02 2 1281 110 110 GLU C C 179.5 0.2 1 1282 110 110 GLU CA C 59.3 0.2 1 1283 110 110 GLU CB C 29.3 0.2 1 1284 110 110 GLU CG C 36.6 0.2 1 1285 110 110 GLU N N 118.4 0.2 1 1286 111 111 LEU H H 6.90 0.02 1 1287 111 111 LEU HA H 4.02 0.02 1 1288 111 111 LEU HB2 H 1.02 0.02 2 1289 111 111 LEU HB3 H 1.51 0.02 2 1290 111 111 LEU HG H 0.07 0.02 1 1291 111 111 LEU HD1 H -0.66 0.02 1 1292 111 111 LEU HD2 H -0.18 0.02 1 1293 111 111 LEU C C 178.6 0.2 1 1294 111 111 LEU CA C 56.3 0.2 1 1295 111 111 LEU CB C 40.9 0.2 1 1296 111 111 LEU CG C 25.3 0.2 1 1297 111 111 LEU CD1 C 25.3 0.2 1 1298 111 111 LEU CD2 C 22.5 0.2 1 1299 111 111 LEU N N 118.8 0.2 1 1300 112 112 ARG H H 8.02 0.02 1 1301 112 112 ARG HA H 3.96 0.02 1 1302 112 112 ARG HB2 H 2.07 0.02 2 1303 112 112 ARG HB3 H 2.70 0.02 2 1304 112 112 ARG HG2 H 1.56 0.02 2 1305 112 112 ARG HG3 H 1.69 0.02 2 1306 112 112 ARG HD2 H 3.31 0.02 2 1307 112 112 ARG HD3 H 3.42 0.02 2 1308 112 112 ARG C C 177.5 0.2 1 1309 112 112 ARG CA C 61.1 0.2 1 1310 112 112 ARG CB C 29.8 0.2 1 1311 112 112 ARG CG C 28.5 0.2 1 1312 112 112 ARG CD C 44.0 0.2 1 1313 112 112 ARG N N 121.7 0.2 1 1314 113 113 ALA H H 7.92 0.02 1 1315 113 113 ALA HA H 4.11 0.02 1 1316 113 113 ALA HB H 1.53 0.02 1 1317 113 113 ALA C C 180.4 0.2 1 1318 113 113 ALA CA C 55.2 0.2 1 1319 113 113 ALA CB C 17.9 0.2 1 1320 113 113 ALA N N 118.5 0.2 1 1321 114 114 LEU H H 7.48 0.02 1 1322 114 114 LEU HA H 4.23 0.02 1 1323 114 114 LEU HB2 H 1.79 0.02 2 1324 114 114 LEU HB3 H 2.16 0.02 2 1325 114 114 LEU HG H 1.75 0.02 1 1326 114 114 LEU HD1 H 0.94 0.02 1 1327 114 114 LEU HD2 H 0.75 0.02 1 1328 114 114 LEU C C 178.4 0.2 1 1329 114 114 LEU CA C 58.0 0.2 1 1330 114 114 LEU CB C 42.9 0.2 1 1331 114 114 LEU CG C 26.8 0.2 1 1332 114 114 LEU CD1 C 23.3 0.2 1 1333 114 114 LEU CD2 C 26.2 0.2 1 1334 114 114 LEU N N 120.3 0.2 1 1335 115 115 LEU H H 8.58 0.02 1 1336 115 115 LEU HA H 4.18 0.02 1 1337 115 115 LEU HB2 H 1.40 0.02 2 1338 115 115 LEU HB3 H 1.86 0.02 2 1339 115 115 LEU HG H 0.86 0.02 1 1340 115 115 LEU HD1 H 0.00 0.02 1 1341 115 115 LEU HD2 H -0.14 0.02 1 1342 115 115 LEU C C 181.2 0.2 1 1343 115 115 LEU CA C 58.2 0.2 1 1344 115 115 LEU CB C 41.9 0.2 1 1345 115 115 LEU CG C 27.3 0.2 1 1346 115 115 LEU CD1 C 22.6 0.2 1 1347 115 115 LEU CD2 C 23.9 0.2 1 1348 115 115 LEU N N 117.0 0.2 1 1349 116 116 LEU H H 8.76 0.02 1 1350 116 116 LEU HA H 3.86 0.02 1 1351 116 116 LEU HB2 H 1.55 0.02 2 1352 116 116 LEU HB3 H 1.91 0.02 2 1353 116 116 LEU HG H 1.85 0.02 1 1354 116 116 LEU HD1 H 0.89 0.02 1 1355 116 116 LEU HD2 H 0.87 0.02 1 1356 116 116 LEU C C 179.6 0.2 1 1357 116 116 LEU CA C 59.1 0.2 1 1358 116 116 LEU CB C 40.9 0.2 1 1359 116 116 LEU CG C 27.7 0.2 1 1360 116 116 LEU CD1 C 25.5 0.2 1 1361 116 116 LEU CD2 C 23.5 0.2 1 1362 116 116 LEU N N 120.5 0.2 1 1363 117 117 ALA H H 7.94 0.02 1 1364 117 117 ALA HA H 4.35 0.02 1 1365 117 117 ALA HB H 1.68 0.02 1 1366 117 117 ALA C C 178.2 0.2 1 1367 117 117 ALA CA C 54.1 0.2 1 1368 117 117 ALA CB C 18.3 0.2 1 1369 117 117 ALA N N 120.3 0.2 1 1370 118 118 THR H H 7.46 0.02 1 1371 118 118 THR HA H 4.26 0.02 1 1372 118 118 THR HB H 4.16 0.02 1 1373 118 118 THR HG1 H 5.85 0.02 1 1374 118 118 THR HG2 H 1.58 0.02 1 1375 118 118 THR C C 175.1 0.2 1 1376 118 118 THR CA C 62.8 0.2 1 1377 118 118 THR CB C 71.7 0.2 1 1378 118 118 THR CG2 C 22.4 0.2 1 1379 118 118 THR N N 104.6 0.2 1 1380 119 119 ALA H H 7.30 0.02 1 1381 119 119 ALA HA H 3.95 0.02 1 1382 119 119 ALA HB H 1.34 0.02 1 1383 119 119 ALA CA C 51.6 0.2 1 1384 119 119 ALA CB C 17.6 0.2 1 1385 119 119 ALA N N 124.7 0.2 1 1386 120 120 PRO HA H 4.61 0.02 1 1387 120 120 PRO HB2 H 1.96 0.02 2 1388 120 120 PRO HB3 H 2.51 0.02 2 1389 120 120 PRO HG2 H 1.46 0.02 2 1390 120 120 PRO HG3 H 1.97 0.02 2 1391 120 120 PRO HD2 H 3.21 0.02 2 1392 120 120 PRO HD3 H 3.54 0.02 2 1393 120 120 PRO C C 175.0 0.2 1 1394 120 120 PRO CA C 64.1 0.2 1 1395 120 120 PRO CB C 32.5 0.2 1 1396 120 120 PRO CG C 24.1 0.2 1 1397 120 120 PRO CD C 49.0 0.2 1 1398 121 121 ALA H H 9.02 0.02 1 1399 121 121 ALA HA H 4.19 0.02 1 1400 121 121 ALA HB H 1.30 0.02 1 1401 121 121 ALA C C 178.5 0.2 1 1402 121 121 ALA CA C 53.5 0.2 1 1403 121 121 ALA CB C 19.8 0.2 1 1404 121 121 ALA N N 127.1 0.2 1 1405 122 122 LYS H H 8.36 0.02 1 1406 122 122 LYS HA H 4.42 0.02 1 1407 122 122 LYS HB2 H 1.73 0.02 2 1408 122 122 LYS HB3 H 1.88 0.02 2 1409 122 122 LYS HG2 H 1.20 0.02 2 1410 122 122 LYS HG3 H 1.37 0.02 2 1411 122 122 LYS HD2 H 1.56 0.02 2 1412 122 122 LYS HD3 H 1.62 0.02 2 1413 122 122 LYS HE2 H 2.82 0.02 2 1414 122 122 LYS HE3 H 2.90 0.02 2 1415 122 122 LYS C C 174.7 0.2 1 1416 122 122 LYS CA C 56.2 0.2 1 1417 122 122 LYS CB C 33.2 0.2 1 1418 122 122 LYS CG C 25.5 0.2 1 1419 122 122 LYS CD C 29.4 0.2 1 1420 122 122 LYS CE C 42.0 0.2 1 1421 122 122 LYS N N 123.4 0.2 1 1422 123 123 LEU H H 7.66 0.02 1 1423 123 123 LEU HA H 5.04 0.02 1 1424 123 123 LEU HB2 H 1.12 0.02 2 1425 123 123 LEU HB3 H 1.88 0.02 2 1426 123 123 LEU HG H 1.51 0.02 1 1427 123 123 LEU HD1 H 0.36 0.02 1 1428 123 123 LEU HD2 H 0.67 0.02 1 1429 123 123 LEU C C 175.9 0.2 1 1430 123 123 LEU CA C 53.0 0.2 1 1431 123 123 LEU CB C 43.4 0.2 1 1432 123 123 LEU CG C 26.6 0.2 1 1433 123 123 LEU CD1 C 25.9 0.2 1 1434 123 123 LEU CD2 C 23.2 0.2 1 1435 123 123 LEU N N 126.4 0.2 1 1436 124 124 VAL H H 9.00 0.02 1 1437 124 124 VAL HA H 4.34 0.02 1 1438 124 124 VAL HB H 2.22 0.02 1 1439 124 124 VAL HG1 H 0.66 0.02 2 1440 124 124 VAL HG2 H 0.66 0.02 2 1441 124 124 VAL C C 174.1 0.2 1 1442 124 124 VAL CA C 60.5 0.2 1 1443 124 124 VAL CB C 35.4 0.2 1 1444 124 124 VAL CG1 C 21.3 0.2 1 1445 124 124 VAL CG2 C 21.3 0.2 1 1446 124 124 VAL N N 122.8 0.2 1 1447 125 125 GLU H H 7.93 0.02 1 1448 125 125 GLU HA H 3.67 0.02 1 1449 125 125 GLU HB2 H 1.44 0.02 2 1450 125 125 GLU HB3 H 2.54 0.02 2 1451 125 125 GLU HG2 H 2.00 0.02 2 1452 125 125 GLU HG3 H 2.15 0.02 2 1453 125 125 GLU C C 173.6 0.2 1 1454 125 125 GLU CA C 54.2 0.2 1 1455 125 125 GLU CB C 26.8 0.2 1 1456 125 125 GLU CG C 34.6 0.2 1 1457 125 125 GLU N N 126.7 0.2 1 1458 126 126 HIS H H 8.37 0.02 1 1459 126 126 HIS HA H 5.06 0.02 1 1460 126 126 HIS HB2 H 2.72 0.02 2 1461 126 126 HIS HB3 H 3.10 0.02 2 1462 126 126 HIS HD2 H 7.12 0.02 1 1463 126 126 HIS HE1 H 8.52 0.02 1 1464 126 126 HIS C C 172.4 0.2 1 1465 126 126 HIS CA C 52.9 0.2 1 1466 126 126 HIS CB C 28.9 0.2 1 1467 126 126 HIS CD2 C 120.2 0.2 1 1468 126 126 HIS CE1 C 137.0 0.2 1 1469 126 126 HIS N N 131.1 0.2 1 1470 127 127 THR H H 7.74 0.02 1 1471 127 127 THR HA H 3.92 0.02 1 1472 127 127 THR HB H 3.38 0.02 1 1473 127 127 THR HG2 H 1.00 0.02 1 1474 127 127 THR C C 171.6 0.2 1 1475 127 127 THR CA C 59.2 0.2 1 1476 127 127 THR CB C 67.6 0.2 1 1477 127 127 THR CG2 C 18.2 0.2 1 1478 127 127 THR N N 119.5 0.2 1 1479 128 128 GLU H H 8.63 0.02 1 1480 128 128 GLU HA H 3.62 0.02 1 1481 128 128 GLU HB2 H 1.84 0.02 1 1482 128 128 GLU HB3 H 1.84 0.02 1 1483 128 128 GLU HG2 H 2.14 0.02 1 1484 128 128 GLU HG3 H 2.14 0.02 1 1485 128 128 GLU C C 176.7 0.2 1 1486 128 128 GLU CA C 56.8 0.2 1 1487 128 128 GLU CB C 29.3 0.2 1 1488 128 128 GLU CG C 35.9 0.2 1 1489 128 128 GLU N N 125.8 0.2 1 1490 129 129 ASN H H 8.32 0.02 1 1491 129 129 ASN HA H 4.58 0.02 1 1492 129 129 ASN HB2 H 2.62 0.02 2 1493 129 129 ASN HB3 H 2.88 0.02 2 1494 129 129 ASN HD21 H 7.31 0.02 1 1495 129 129 ASN HD22 H 6.95 0.02 1 1496 129 129 ASN C C 174.4 0.2 1 1497 129 129 ASN CA C 53.9 0.2 1 1498 129 129 ASN CB C 39.2 0.2 1 1499 129 129 ASN N N 116.3 0.2 1 1500 129 129 ASN ND2 N 112.4 0.2 1 1501 130 130 ASP H H 6.65 0.02 1 1502 130 130 ASP HA H 4.73 0.02 1 1503 130 130 ASP HB2 H 2.57 0.02 2 1504 130 130 ASP HB3 H 2.80 0.02 2 1505 130 130 ASP C C 174.7 0.2 1 1506 130 130 ASP CA C 54.9 0.2 1 1507 130 130 ASP CB C 43.9 0.2 1 1508 130 130 ASP CG C 176.4 0.2 1 1509 130 130 ASP N N 117.5 0.2 1 1510 131 131 ALA H H 8.94 0.02 1 1511 131 131 ALA HA H 4.45 0.02 1 1512 131 131 ALA HB H 1.52 0.02 1 1513 131 131 ALA C C 176.8 0.2 1 1514 131 131 ALA CA C 51.2 0.2 1 1515 131 131 ALA CB C 19.2 0.2 1 1516 131 131 ALA N N 127.3 0.2 1 1517 132 132 TYR H H 9.29 0.02 1 1518 132 132 TYR HA H 4.40 0.02 1 1519 132 132 TYR HB2 H 2.92 0.02 1 1520 132 132 TYR HB3 H 2.92 0.02 1 1521 132 132 TYR HD1 H 5.89 0.02 1 1522 132 132 TYR HD2 H 5.89 0.02 1 1523 132 132 TYR HE1 H 5.78 0.02 1 1524 132 132 TYR HE2 H 5.78 0.02 1 1525 132 132 TYR C C 173.6 0.2 1 1526 132 132 TYR CA C 60.3 0.2 1 1527 132 132 TYR CB C 39.7 0.2 1 1528 132 132 TYR CD1 C 132.6 0.2 1 1529 132 132 TYR CD2 C 132.6 0.2 1 1530 132 132 TYR CE1 C 119.9 0.2 1 1531 132 132 TYR CE2 C 119.9 0.2 1 1532 132 132 TYR N N 123.7 0.2 1 1533 133 133 TRP H H 9.07 0.02 1 1534 133 133 TRP HA H 4.38 0.02 1 1535 133 133 TRP HB2 H 3.46 0.02 1 1536 133 133 TRP HB3 H 3.46 0.02 1 1537 133 133 TRP HD1 H 8.33 0.02 1 1538 133 133 TRP HE1 H 10.77 0.02 1 1539 133 133 TRP HE3 H 7.47 0.02 1 1540 133 133 TRP HZ2 H 7.47 0.02 1 1541 133 133 TRP HZ3 H 6.93 0.02 1 1542 133 133 TRP HH2 H 6.96 0.02 1 1543 133 133 TRP C C 176.4 0.2 1 1544 133 133 TRP CA C 58.0 0.2 1 1545 133 133 TRP CB C 29.5 0.2 1 1546 133 133 TRP CD1 C 130.1 0.2 1 1547 133 133 TRP CE3 C 121.0 0.2 1 1548 133 133 TRP CZ2 C 115.2 0.2 1 1549 133 133 TRP CZ3 C 121.1 0.2 1 1550 133 133 TRP CH2 C 122.8 0.2 1 1551 133 133 TRP N N 121.7 0.2 1 1552 133 133 TRP NE1 N 131.6 0.2 1 1553 134 134 GLY H H 6.73 0.02 1 1554 134 134 GLY HA2 H 3.78 0.02 2 1555 134 134 GLY HA3 H 5.34 0.02 2 1556 134 134 GLY C C 175.5 0.2 1 1557 134 134 GLY CA C 44.4 0.2 1 1558 134 134 GLY N N 101.1 0.2 1 1559 135 135 ASP H H 8.70 0.02 1 1560 135 135 ASP HA H 4.13 0.02 1 1561 135 135 ASP HB2 H 2.40 0.02 2 1562 135 135 ASP HB3 H 2.98 0.02 2 1563 135 135 ASP C C 179.1 0.2 1 1564 135 135 ASP CA C 53.4 0.2 1 1565 135 135 ASP CB C 41.4 0.2 1 1566 135 135 ASP N N 116.4 0.2 1 1567 136 136 GLY H H 8.18 0.02 1 1568 136 136 GLY HA2 H 3.49 0.02 2 1569 136 136 GLY HA3 H 3.78 0.02 2 1570 136 136 GLY C C 174.0 0.2 1 1571 136 136 GLY CA C 46.7 0.2 1 1572 136 136 GLY N N 111.1 0.2 1 1573 137 137 GLY H H 8.57 0.02 1 1574 137 137 GLY HA2 H 2.72 0.02 2 1575 137 137 GLY HA3 H 4.01 0.02 2 1576 137 137 GLY C C 174.6 0.2 1 1577 137 137 GLY CA C 45.8 0.2 1 1578 137 137 GLY N N 112.9 0.2 1 1579 138 138 HIS H H 7.48 0.02 1 1580 138 138 HIS HA H 4.69 0.02 1 1581 138 138 HIS HB2 H 3.13 0.02 2 1582 138 138 HIS HB3 H 3.32 0.02 2 1583 138 138 HIS HD2 H 7.18 0.02 1 1584 138 138 HIS HE1 H 7.81 0.02 1 1585 138 138 HIS C C 176.8 0.2 1 1586 138 138 HIS CA C 55.2 0.2 1 1587 138 138 HIS CB C 30.2 0.2 1 1588 138 138 HIS CD2 C 120.2 0.2 1 1589 138 138 HIS CE1 C 138.6 0.2 1 1590 138 138 HIS N N 116.7 0.2 1 1591 139 139 GLY H H 7.28 0.02 1 1592 139 139 GLY HA2 H 3.78 0.02 2 1593 139 139 GLY HA3 H 4.50 0.02 2 1594 139 139 GLY C C 175.5 0.2 1 1595 139 139 GLY CA C 46.4 0.2 1 1596 139 139 GLY N N 105.7 0.2 1 1597 140 140 LYS H H 9.68 0.02 1 1598 140 140 LYS HA H 4.58 0.02 1 1599 140 140 LYS HB2 H 1.73 0.02 2 1600 140 140 LYS HB3 H 2.04 0.02 2 1601 140 140 LYS HG2 H 1.37 0.02 1 1602 140 140 LYS HG3 H 1.37 0.02 1 1603 140 140 LYS HD2 H 1.52 0.02 2 1604 140 140 LYS HD3 H 1.61 0.02 2 1605 140 140 LYS HE2 H 2.89 0.02 1 1606 140 140 LYS HE3 H 2.89 0.02 1 1607 140 140 LYS C C 177.9 0.2 1 1608 140 140 LYS CA C 56.0 0.2 1 1609 140 140 LYS CB C 31.5 0.2 1 1610 140 140 LYS CG C 25.1 0.2 1 1611 140 140 LYS CD C 28.6 0.2 1 1612 140 140 LYS CE C 42.0 0.2 1 1613 140 140 LYS N N 120.9 0.2 1 1614 141 141 GLY H H 8.05 0.02 1 1615 141 141 GLY HA2 H 3.55 0.02 2 1616 141 141 GLY HA3 H 4.51 0.02 2 1617 141 141 GLY C C 173.1 0.2 1 1618 141 141 GLY CA C 44.7 0.2 1 1619 141 141 GLY N N 106.6 0.2 1 1620 142 142 LYS H H 8.14 0.02 1 1621 142 142 LYS HA H 4.00 0.02 1 1622 142 142 LYS HB2 H 1.36 0.02 1 1623 142 142 LYS HB3 H 1.36 0.02 1 1624 142 142 LYS HG2 H 1.42 0.02 2 1625 142 142 LYS HG3 H 1.61 0.02 2 1626 142 142 LYS HD2 H 1.44 0.02 2 1627 142 142 LYS HD3 H 1.48 0.02 2 1628 142 142 LYS HE2 H 3.02 0.02 1 1629 142 142 LYS HE3 H 3.02 0.02 1 1630 142 142 LYS C C 177.3 0.2 1 1631 142 142 LYS CA C 58.1 0.2 1 1632 142 142 LYS CB C 33.0 0.2 1 1633 142 142 LYS CG C 25.7 0.2 1 1634 142 142 LYS CD C 29.3 0.2 1 1635 142 142 LYS CE C 42.2 0.2 1 1636 142 142 LYS N N 117.1 0.2 1 1637 143 143 ASN H H 7.92 0.02 1 1638 143 143 ASN HA H 4.15 0.02 1 1639 143 143 ASN HB2 H 1.80 0.02 2 1640 143 143 ASN HB3 H 3.07 0.02 2 1641 143 143 ASN HD21 H 7.74 0.02 2 1642 143 143 ASN HD22 H 6.34 0.02 2 1643 143 143 ASN C C 176.1 0.2 1 1644 143 143 ASN CA C 53.0 0.2 1 1645 143 143 ASN CB C 38.7 0.2 1 1646 143 143 ASN CG C 177.7 0.2 1 1647 143 143 ASN N N 114.4 0.2 1 1648 143 143 ASN ND2 N 110.0 0.2 1 1649 144 144 ARG H H 8.95 0.02 1 1650 144 144 ARG HA H 3.95 0.02 1 1651 144 144 ARG HB2 H 1.18 0.02 2 1652 144 144 ARG HB3 H 1.67 0.02 2 1653 144 144 ARG HD2 H 2.73 0.02 1 1654 144 144 ARG HD3 H 2.73 0.02 1 1655 144 144 ARG C C 179.7 0.2 1 1656 144 144 ARG CA C 56.7 0.2 1 1657 144 144 ARG CB C 27.0 0.2 1 1658 144 144 ARG N N 113.2 0.2 1 1659 145 145 LEU H H 10.35 0.02 1 1660 145 145 LEU HA H 4.57 0.02 1 1661 145 145 LEU HB2 H 1.75 0.02 2 1662 145 145 LEU HB3 H 2.24 0.02 2 1663 145 145 LEU HG H 1.78 0.02 1 1664 145 145 LEU HD1 H 1.07 0.02 1 1665 145 145 LEU HD2 H 1.13 0.02 1 1666 145 145 LEU C C 178.6 0.2 1 1667 145 145 LEU CA C 58.7 0.2 1 1668 145 145 LEU CB C 42.3 0.2 1 1669 145 145 LEU CG C 28.3 0.2 1 1670 145 145 LEU CD1 C 24.7 0.2 1 1671 145 145 LEU CD2 C 26.6 0.2 1 1672 145 145 LEU N N 119.2 0.2 1 1673 146 146 GLY H H 6.94 0.02 1 1674 146 146 GLY HA2 H 3.54 0.02 2 1675 146 146 GLY HA3 H 4.27 0.02 2 1676 146 146 GLY C C 176.2 0.2 1 1677 146 146 GLY CA C 48.1 0.2 1 1678 146 146 GLY N N 105.1 0.2 1 1679 147 147 TYR H H 8.43 0.02 1 1680 147 147 TYR HA H 4.34 0.02 1 1681 147 147 TYR HB2 H 2.97 0.02 2 1682 147 147 TYR HB3 H 3.12 0.02 2 1683 147 147 TYR HD1 H 7.27 0.02 1 1684 147 147 TYR HD2 H 7.27 0.02 1 1685 147 147 TYR HE1 H 6.85 0.02 1 1686 147 147 TYR HE2 H 6.85 0.02 1 1687 147 147 TYR C C 179.4 0.2 1 1688 147 147 TYR CA C 63.0 0.2 1 1689 147 147 TYR CB C 38.0 0.2 1 1690 147 147 TYR CD1 C 133.8 0.2 1 1691 147 147 TYR CD2 C 133.8 0.2 1 1692 147 147 TYR CE1 C 117.9 0.2 1 1693 147 147 TYR CE2 C 117.9 0.2 1 1694 147 147 TYR N N 118.9 0.2 1 1695 148 148 LEU H H 8.69 0.02 1 1696 148 148 LEU HA H 4.16 0.02 1 1697 148 148 LEU HB2 H 1.47 0.02 2 1698 148 148 LEU HB3 H 2.07 0.02 2 1699 148 148 LEU HG H 2.31 0.02 1 1700 148 148 LEU HD1 H 1.11 0.02 1 1701 148 148 LEU HD2 H 1.02 0.02 1 1702 148 148 LEU C C 181.2 0.2 1 1703 148 148 LEU CA C 58.3 0.2 1 1704 148 148 LEU CB C 41.5 0.2 1 1705 148 148 LEU CG C 27.6 0.2 1 1706 148 148 LEU CD1 C 26.6 0.2 1 1707 148 148 LEU CD2 C 22.7 0.2 1 1708 148 148 LEU N N 121.5 0.2 1 1709 149 149 LEU H H 8.59 0.02 1 1710 149 149 LEU HA H 3.79 0.02 1 1711 149 149 LEU HB2 H 0.72 0.02 2 1712 149 149 LEU HB3 H 1.93 0.02 2 1713 149 149 LEU HG H 1.63 0.02 1 1714 149 149 LEU HD1 H 0.55 0.02 1 1715 149 149 LEU HD2 H 0.44 0.02 1 1716 149 149 LEU C C 178.8 0.2 1 1717 149 149 LEU CA C 58.2 0.2 1 1718 149 149 LEU CB C 42.7 0.2 1 1719 149 149 LEU CG C 27.0 0.2 1 1720 149 149 LEU CD1 C 27.2 0.2 1 1721 149 149 LEU CD2 C 25.0 0.2 1 1722 149 149 LEU N N 122.6 0.2 1 1723 150 150 MET H H 8.23 0.02 1 1724 150 150 MET HA H 3.56 0.02 1 1725 150 150 MET HB2 H 2.24 0.02 2 1726 150 150 MET HB3 H 2.31 0.02 2 1727 150 150 MET HG2 H 2.12 0.02 2 1728 150 150 MET HG3 H 2.89 0.02 2 1729 150 150 MET HE H 2.10 0.02 1 1730 150 150 MET C C 177.4 0.2 1 1731 150 150 MET CA C 60.3 0.2 1 1732 150 150 MET CB C 33.3 0.2 1 1733 150 150 MET CG C 31.9 0.2 1 1734 150 150 MET CE C 15.8 0.2 1 1735 150 150 MET N N 119.0 0.2 1 1736 151 151 GLU H H 8.26 0.02 1 1737 151 151 GLU HA H 3.98 0.02 1 1738 151 151 GLU HB2 H 2.11 0.02 1 1739 151 151 GLU HB3 H 2.11 0.02 1 1740 151 151 GLU HG2 H 2.03 0.02 2 1741 151 151 GLU HG3 H 2.37 0.02 2 1742 151 151 GLU C C 177.4 0.2 1 1743 151 151 GLU CA C 59.4 0.2 1 1744 151 151 GLU CB C 30.6 0.2 1 1745 151 151 GLU CG C 37.0 0.2 1 1746 151 151 GLU N N 121.4 0.2 1 1747 152 152 LEU H H 7.83 0.02 1 1748 152 152 LEU HA H 4.09 0.02 1 1749 152 152 LEU HB2 H 1.61 0.02 2 1750 152 152 LEU HB3 H 1.68 0.02 2 1751 152 152 LEU HG H 1.19 0.02 1 1752 152 152 LEU HD1 H 0.96 0.02 1 1753 152 152 LEU HD2 H 0.68 0.02 1 1754 152 152 LEU C C 177.4 0.2 1 1755 152 152 LEU CA C 57.2 0.2 1 1756 152 152 LEU CB C 41.1 0.2 1 1757 152 152 LEU CG C 27.0 0.2 1 1758 152 152 LEU CD1 C 22.1 0.2 1 1759 152 152 LEU CD2 C 27.3 0.2 1 1760 152 152 LEU N N 120.9 0.2 1 1761 153 153 ARG H H 8.43 0.02 1 1762 153 153 ARG HA H 3.40 0.02 1 1763 153 153 ARG HB2 H 1.33 0.02 2 1764 153 153 ARG HB3 H 2.34 0.02 2 1765 153 153 ARG HG2 H 1.66 0.02 1 1766 153 153 ARG HG3 H 1.66 0.02 1 1767 153 153 ARG HD2 H 2.45 0.02 2 1768 153 153 ARG HD3 H 3.27 0.02 2 1769 153 153 ARG HE H 8.37 0.02 1 1770 153 153 ARG C C 176.8 0.2 1 1771 153 153 ARG CA C 60.0 0.2 1 1772 153 153 ARG CB C 31.4 0.2 1 1773 153 153 ARG CG C 25.6 0.2 1 1774 153 153 ARG CD C 45.3 0.2 1 1775 153 153 ARG CZ C 160.1 0.2 1 1776 153 153 ARG N N 120.1 0.2 1 1777 153 153 ARG NE N 84.4 0.2 1 1778 154 154 GLU H H 7.69 0.02 1 1779 154 154 GLU HA H 4.06 0.02 1 1780 154 154 GLU HB2 H 2.13 0.02 1 1781 154 154 GLU HB3 H 2.13 0.02 1 1782 154 154 GLU HG2 H 2.35 0.02 1 1783 154 154 GLU HG3 H 2.35 0.02 1 1784 154 154 GLU C C 179.3 0.2 1 1785 154 154 GLU CA C 59.0 0.2 1 1786 154 154 GLU CB C 29.5 0.2 1 1787 154 154 GLU CG C 36.6 0.2 1 1788 154 154 GLU N N 116.9 0.2 1 1789 155 155 GLN H H 7.68 0.02 1 1790 155 155 GLN HA H 4.05 0.02 1 1791 155 155 GLN HB2 H 2.06 0.02 2 1792 155 155 GLN HB3 H 2.26 0.02 2 1793 155 155 GLN HG2 H 2.42 0.02 2 1794 155 155 GLN HG3 H 2.61 0.02 2 1795 155 155 GLN HE21 H 7.57 0.02 1 1796 155 155 GLN HE22 H 6.75 0.02 1 1797 155 155 GLN C C 179.2 0.2 1 1798 155 155 GLN CA C 58.7 0.2 1 1799 155 155 GLN CB C 28.2 0.2 1 1800 155 155 GLN CG C 33.5 0.2 1 1801 155 155 GLN CD C 179.7 0.2 1 1802 155 155 GLN N N 118.2 0.2 1 1803 155 155 GLN NE2 N 110.8 0.2 1 1804 156 156 LEU H H 9.00 0.02 1 1805 156 156 LEU HA H 4.07 0.02 1 1806 156 156 LEU HB2 H 1.34 0.02 2 1807 156 156 LEU HB3 H 1.89 0.02 2 1808 156 156 LEU HG H 1.86 0.02 1 1809 156 156 LEU HD1 H 0.66 0.02 1 1810 156 156 LEU HD2 H 0.83 0.02 1 1811 156 156 LEU C C 179.4 0.2 1 1812 156 156 LEU CA C 57.2 0.2 1 1813 156 156 LEU CB C 41.7 0.2 1 1814 156 156 LEU CG C 26.3 0.2 1 1815 156 156 LEU CD1 C 26.6 0.2 1 1816 156 156 LEU CD2 C 21.9 0.2 1 1817 156 156 LEU N N 118.5 0.2 1 1818 157 157 ALA H H 8.01 0.02 1 1819 157 157 ALA HA H 4.06 0.02 1 1820 157 157 ALA HB H 1.51 0.02 1 1821 157 157 ALA C C 179.8 0.2 1 1822 157 157 ALA CA C 54.9 0.2 1 1823 157 157 ALA CB C 18.5 0.2 1 1824 157 157 ALA N N 122.2 0.2 1 1825 158 158 ILE H H 7.53 0.02 1 1826 158 158 ILE HA H 3.98 0.02 1 1827 158 158 ILE HB H 2.04 0.02 1 1828 158 158 ILE HG12 H 1.28 0.02 2 1829 158 158 ILE HG13 H 1.67 0.02 2 1830 158 158 ILE HG2 H 0.95 0.02 1 1831 158 158 ILE HD1 H 0.89 0.02 1 1832 158 158 ILE C C 178.0 0.2 1 1833 158 158 ILE CA C 63.4 0.2 1 1834 158 158 ILE CB C 38.4 0.2 1 1835 158 158 ILE CG1 C 28.5 0.2 1 1836 158 158 ILE CG2 C 17.5 0.2 1 1837 158 158 ILE CD1 C 13.3 0.2 1 1838 158 158 ILE N N 117.7 0.2 1 1839 159 159 GLU H H 8.02 0.02 1 1840 159 159 GLU HA H 4.06 0.02 1 1841 159 159 GLU HB2 H 2.04 0.02 1 1842 159 159 GLU HB3 H 2.04 0.02 1 1843 159 159 GLU HG2 H 2.27 0.02 2 1844 159 159 GLU HG3 H 2.51 0.02 2 1845 159 159 GLU C C 177.9 0.2 1 1846 159 159 GLU CA C 58.4 0.2 1 1847 159 159 GLU CB C 29.9 0.2 1 1848 159 159 GLU CG C 36.7 0.2 1 1849 159 159 GLU N N 121.4 0.2 1 1850 160 160 LYS H H 7.88 0.02 1 1851 160 160 LYS HA H 4.18 0.02 1 1852 160 160 LYS HB2 H 1.89 0.02 1 1853 160 160 LYS HB3 H 1.89 0.02 1 1854 160 160 LYS HG2 H 1.42 0.02 2 1855 160 160 LYS HG3 H 1.48 0.02 2 1856 160 160 LYS HD2 H 1.68 0.02 1 1857 160 160 LYS HD3 H 1.68 0.02 1 1858 160 160 LYS HE2 H 3.01 0.02 1 1859 160 160 LYS HE3 H 3.01 0.02 1 1860 160 160 LYS C C 177.4 0.2 1 1861 160 160 LYS CA C 57.5 0.2 1 1862 160 160 LYS CB C 32.6 0.2 1 1863 160 160 LYS CG C 24.8 0.2 1 1864 160 160 LYS CD C 29.4 0.2 1 1865 160 160 LYS CE C 42.1 0.2 1 1866 160 160 LYS N N 119.3 0.2 1 1867 161 161 LEU H H 7.81 0.02 1 1868 161 161 LEU HA H 4.23 0.02 1 1869 161 161 LEU HB2 H 1.59 0.02 2 1870 161 161 LEU HB3 H 1.77 0.02 2 1871 161 161 LEU HG H 1.70 0.02 1 1872 161 161 LEU HD1 H 0.87 0.02 1 1873 161 161 LEU HD2 H 0.93 0.02 1 1874 161 161 LEU C C 178.0 0.2 1 1875 161 161 LEU CA C 56.0 0.2 1 1876 161 161 LEU CB C 42.2 0.2 1 1877 161 161 LEU CG C 26.9 0.2 1 1878 161 161 LEU CD1 C 23.4 0.2 1 1879 161 161 LEU CD2 C 25.0 0.2 1 1880 161 161 LEU N N 120.9 0.2 1 1881 162 162 GLU H H 8.19 0.02 1 1882 162 162 GLU HA H 4.17 0.02 1 1883 162 162 GLU HB2 H 1.95 0.02 1 1884 162 162 GLU HB3 H 1.95 0.02 1 1885 162 162 GLU HG2 H 2.17 0.02 2 1886 162 162 GLU HG3 H 2.30 0.02 2 1887 162 162 GLU C C 176.8 0.2 1 1888 162 162 GLU CA C 57.1 0.2 1 1889 162 162 GLU CB C 30.1 0.2 1 1890 162 162 GLU CG C 36.2 0.2 1 1891 162 162 GLU N N 119.7 0.2 1 1892 163 163 HIS H H 8.16 0.02 1 1893 163 163 HIS HA H 4.54 0.02 1 1894 163 163 HIS HB2 H 3.11 0.02 1 1895 163 163 HIS HB3 H 3.11 0.02 1 1896 163 163 HIS HD2 H 7.02 0.02 1 1897 163 163 HIS C C 173.9 0.2 1 1898 163 163 HIS CA C 56.1 0.2 1 1899 163 163 HIS CB C 30.2 0.2 1 1900 163 163 HIS CD2 C 119.5 0.2 1 1901 163 163 HIS N N 118.7 0.2 1 1902 164 164 HIS H H 8.12 0.02 1 1903 164 164 HIS HA H 4.43 0.02 1 1904 164 164 HIS HB2 H 3.09 0.02 1 1905 164 164 HIS HB3 H 3.09 0.02 1 1906 164 164 HIS HD2 H 7.04 0.02 1 1907 164 164 HIS CA C 57.3 0.2 1 1908 164 164 HIS CB C 30.3 0.2 1 1909 164 164 HIS CD2 C 120.2 0.2 1 1910 164 164 HIS N N 125.3 0.2 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_coupling_list_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label HNHA stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name YbiA _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 15 THR H 15 THR HA 6.8 . . 1.5 2 3JHNHA 16 ILE H 16 ILE HA 8.2 . . 1.5 3 3JHNHA 17 ILE H 17 ILE HA 9.0 . . 1.5 4 3JHNHA 37 ILE H 37 ILE HA 9.4 . . 1.5 5 3JHNHA 38 LYS H 38 LYS HA 8.0 . . 1.5 6 3JHNHA 39 VAL H 39 VAL HA 8.0 . . 1.5 7 3JHNHA 40 ASP H 40 ASP HA 4.8 . . 1.5 8 3JHNHA 47 SER H 47 SER HA 1.7 . . 1.5 9 3JHNHA 48 GLU H 48 GLU HA 4.2 . . 1.5 10 3JHNHA 49 HIS H 49 HIS HA 5.2 . . 1.5 11 3JHNHA 52 GLN H 52 GLN HA 4.7 . . 1.5 12 3JHNHA 53 ALA H 53 ALA HA 4.9 . . 1.5 13 3JHNHA 54 GLN H 54 GLN HA 4.8 . . 1.5 14 3JHNHA 55 LYS H 55 LYS HA 4.8 . . 1.5 15 3JHNHA 59 GLU H 59 GLU HA 2.6 . . 1.5 16 3JHNHA 60 LYS H 60 LYS HA 5.0 . . 1.5 17 3JHNHA 61 TYR H 61 TYR HA 6.2 . . 1.5 18 3JHNHA 73 VAL H 73 VAL HA 6.2 . . 1.5 19 3JHNHA 74 ALA H 74 ALA HA 2.6 . . 1.5 20 3JHNHA 75 ALA H 75 ALA HA 3.8 . . 1.5 21 3JHNHA 77 MET H 77 MET HA 4.1 . . 1.5 22 3JHNHA 93 LYS H 93 LYS HA 1.9 . . 1.5 23 3JHNHA 94 GLU H 94 GLU HA 4.5 . . 1.5 24 3JHNHA 98 ARG H 98 ARG HA 2.8 . . 1.5 25 3JHNHA 101 LEU H 101 LEU HA 3.9 . . 1.5 26 3JHNHA 105 PHE H 105 PHE HA 7.0 . . 1.5 27 3JHNHA 106 GLU H 106 GLU HA 6.3 . . 1.5 28 3JHNHA 107 GLN H 107 GLN HA 6.5 . . 1.5 29 3JHNHA 108 HIS H 108 HIS HA 6.5 . . 1.5 30 3JHNHA 109 ALA H 109 ALA HA 9.0 . . 1.5 31 3JHNHA 110 GLU H 110 GLU HA 4.4 . . 1.5 32 3JHNHA 111 LEU H 111 LEU HA 7.0 . . 1.5 33 3JHNHA 114 LEU H 114 LEU HA 4.6 . . 1.5 34 3JHNHA 115 LEU H 115 LEU HA 3.3 . . 1.5 35 3JHNHA 116 LEU H 116 LEU HA 4.2 . . 1.5 36 3JHNHA 117 ALA H 117 ALA HA 5.1 . . 1.5 37 3JHNHA 144 ARG H 144 ARG HA 2.8 . . 1.5 38 3JHNHA 145 LEU H 145 LEU HA 5.6 . . 1.5 39 3JHNHA 148 LEU H 148 LEU HA 4.2 . . 1.5 40 3JHNHA 149 LEU H 149 LEU HA 4.7 . . 1.5 41 3JHNHA 155 GLN H 155 GLN HA 6.0 . . 1.5 42 3JHNHA 156 LEU H 156 LEU HA 4.6 . . 1.5 43 3JHNHA 158 ILE H 158 ILE HA 8.1 . . 1.5 44 3JHNHA 159 GLU H 159 GLU HA 4.6 . . 1.5 stop_ save_