data_15610 save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of BH09830 from Bartonella henselae Modeled with One Zn+2 Bound, Northeast Structural Genomics Consortium Target BnR55. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ding Keyang . . 2 Cort John R. . 3 Wang Dongyan . . 4 Janjua Haleema . . 5 Owens Leah . . 6 Xiao Rong . . 7 Liu Jinfeng . . 8 Baran Michael C . 9 Swapna Gurla "V. T." . 10 Acton Thomas B. . 11 Rost Burkhard . . 12 Montelione Gaetano T. . 13 Kennedy Michael A. . stop_ _BMRB_accession_number 15610 _BMRB_flat_file_name bmr15610.str _Entry_type new _Submission_date 2007-12-30 _Accession_date 2007-12-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 516 "13C chemical shifts" 320 "15N chemical shifts" 72 stop_ save_ save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution NMR Structure of BH09830 from Bartonella henselae Modeled with One Zn+2 Bound. ; _Citation_status "in preparation" _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ding Keyang . . 2 Cort John R. . 3 Wang Dongyan . . 4 Janjua Haleema . . 5 Owens Leah . . 6 Xiao Rong . . 7 Liu Jinfeng . . 8 Baran Michael C. . 9 Swapna Gurla "V. T." . 10 Acton Thomas B. . 11 Rost Burkhard . . 12 Montelione Gaetano T. . 13 Kennedy Michael A. . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Journal_CSD ? _Page_first ? _Page_last ? _Year ? save_ save_assembly _Saveframe_category molecular_system _Mol_system_name PROTEIN loop_ _Mol_system_component_name _Mol_label entity_1 $BH09830_monomer "ZINC ION" $ZN2 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no save_ save_BH09830_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BH09830_monomer _Molecular_mass 10158.537 _Mol_thiol_state "Three bound to Zn+2 and one free." _Residue_count 87 _Mol_residue_sequence ; MADYNIPHFQNDLGYKIIEI GVKEFMCVGATQPFDHPHIF IDMGSTDEKICPYCSTLYRY DPSLSYNQTNPTGCLYNPKL EHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ASP 4 TYR 5 ASN 6 ILE 7 PRO 8 HIS 9 PHE 10 GLN 11 ASN 12 ASP 13 LEU 14 GLY 15 TYR 16 LYS 17 ILE 18 ILE 19 GLU 20 ILE 21 GLY 22 VAL 23 LYS 24 GLU 25 PHE 26 MET 27 CYS 28 VAL 29 GLY 30 ALA 31 THR 32 GLN 33 PRO 34 PHE 35 ASP 36 HIS 37 PRO 38 HIS 39 ILE 40 PHE 41 ILE 42 ASP 43 MET 44 GLY 45 SER 46 THR 47 ASP 48 GLU 49 LYS 50 ILE 51 CYS 52 PRO 53 TYR 54 CYS 55 SER 56 THR 57 LEU 58 TYR 59 ARG 60 TYR 61 ASP 62 PRO 63 SER 64 LEU 65 SER 66 TYR 67 ASN 68 GLN 69 THR 70 ASN 71 PRO 72 THR 73 GLY 74 CYS 75 LEU 76 TYR 77 ASN 78 PRO 79 LYS 80 LEU 81 GLU 82 HIS 83 HIS 84 HIS 85 HIS 86 HIS 87 HIS stop_ save_ save_ZN2 _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN2 (ZINC ION ON 3-FOLD CRYSTAL AXIS)" _BMRB_code ? _PDB_code ZN2 _Mol_empirical_formula Zn _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic ? _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 21 03:50:44 2007 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN N 2 ? ? stop_ _Mol_thiol_state ? _Sequence_homology_query_date ? save_ save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single coordination entity_1 27 CYS SG entity_1 ? ? ZN single coordination entity_1 51 CYS SG entity_1 ? ? ZN single coordination entity_1 54 CYS SG entity_1 ? ? ZN single coordination entity_1 38 HIS NE2 entity_1 ? ? ZN stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BH09830_monomer "Bartonella henselae" 38323 Bacteria ? Bartonella henselae stop_ save_ save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $BH09830_monomer "recombinant technology" ? Escherichia coli ? pET21 stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BH09830_monomer 0.8 mM "[U-100% 13C; U-100% 15N]" DSS 50 uM "natural abundance" NaN3 0.02 % "natural abundance" DTT 100 mM "natural abundance" CaCl2 5 mM "natural abundance" NaCl 100 mM "natural abundance" MES 20 mM "natural abundance" D2O 10 % "[U-100% 2H]" H2O 90 % ? stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BH09830_monomer 0.8 mM "[U-100% 13C; U-100% 15N]" DSS 50 uM "natural abundance" NaN3 0.02 % "natural abundance" DTT 100 mM "natural abundance" CaCl2 5 mM "natural abundance" NaCl 100 mM "natural abundance" MES 20 mM "natural abundance" D2O 100 % "[U-100% 2H]" stop_ save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address "Brunger, Adams, Clore, Gros, Nilges and Read" ? ? stop_ loop_ _Task refinement stop_ save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.15.0 loop_ _Vendor _Address _Electronic_address "Schwieters, Kuszewski, Tjandra and Clore" ? ? stop_ loop_ _Task "structure solution" stop_ save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1.1 loop_ _Vendor _Address _Electronic_address "Huang, Tejero, Powers and Montelione" ? ? stop_ loop_ _Task "data analysis" stop_ save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.1 loop_ _Vendor _Address _Electronic_address Goddard ? ? stop_ loop_ _Task "peak picking" stop_ save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version linux9 loop_ _Vendor _Address _Electronic_address "Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax" ? ? stop_ loop_ _Task processing stop_ save_ save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 save_ save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-15N HSQC" _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C HSQC" _Sample_label $sample_1 save_ save_2D_1H-13C_Arom_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C Arom HSQC" _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCO" _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCACB" _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name "3D CBCA(CO)NH" _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HBHA(CO)NH" _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNHA" _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name "3D C(CO)NH" _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HCCH-TOCSY" _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-15N NOESY" _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C NOESY" _Sample_label $sample_1 save_ save_3D_1H-13C_Arom_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C Arom NOESY" _Sample_label $sample_1 save_ save_4D_HCCH_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name "4D HCCH NOESY" _Sample_label $sample_2 save_ save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 1 K pH 6.5 0.2 pH pressure 1 ? atm "ionic strength" 100 1 mM stop_ save_ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference 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 H 1 "methyl protons" ppm 0.00 internal direct ? ? ? 1.000000000 DSS C 13 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.251449530 DSS N 15 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.101329118 stop_ save_ save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Software_label $SPARKY $NMRPipe stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 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 ALA HA H 3.96 0.02 1 2 2 2 ALA HB H 1.31 0.02 1 3 2 2 ALA C C 173.4 0.2 1 4 2 2 ALA CA C 51.7 0.2 1 5 2 2 ALA CB C 19.2 0.2 1 6 3 3 ASP H H 8.52 0.02 1 7 3 3 ASP HA H 4.55 0.02 1 8 3 3 ASP HB2 H 2.48 0.02 2 9 3 3 ASP HB3 H 2.63 0.02 2 10 3 3 ASP C C 175.5 0.2 1 11 3 3 ASP CA C 54.2 0.2 1 12 3 3 ASP CB C 41.4 0.2 1 13 3 3 ASP N N 120.2 0.2 1 14 4 4 TYR H H 8.05 0.02 1 15 4 4 TYR HA H 4.55 0.02 1 16 4 4 TYR HB2 H 2.89 0.02 2 17 4 4 TYR HB3 H 3.02 0.02 2 18 4 4 TYR HD1 H 7.00 0.02 3 19 4 4 TYR HD2 H 7.00 0.02 3 20 4 4 TYR C C 175.5 0.2 1 21 4 4 TYR CA C 57.2 0.2 1 22 4 4 TYR CB C 38.7 0.2 1 23 4 4 TYR CD1 C 133.1 0.02 3 24 4 4 TYR CD2 C 133.1 0.02 3 25 4 4 TYR N N 119.5 0.2 1 26 5 5 ASN H H 8.52 0.02 1 27 5 5 ASN HA H 4.72 0.02 1 28 5 5 ASN HB2 H 2.70 0.02 2 29 5 5 ASN HB3 H 2.78 0.02 2 30 5 5 ASN HD21 H 6.91 0.02 2 31 5 5 ASN HD22 H 7.63 0.02 2 32 5 5 ASN C C 174.5 0.2 1 33 5 5 ASN CA C 53.2 0.2 1 34 5 5 ASN CB C 38.7 0.2 1 35 5 5 ASN N N 121.1 0.2 1 36 5 5 ASN ND2 N 113.3 0.2 1 37 6 6 ILE H H 7.97 0.02 1 38 6 6 ILE HA H 4.61 0.02 1 39 6 6 ILE HB H 1.96 0.02 1 40 6 6 ILE HD1 H 0.80 0.02 1 41 6 6 ILE HG12 H 1.17 0.02 2 42 6 6 ILE HG13 H 1.44 0.02 2 43 6 6 ILE HG2 H 0.97 0.02 1 44 6 6 ILE CA C 58.5 0.2 1 45 6 6 ILE CB C 39.3 0.2 1 46 6 6 ILE CD1 C 13.5 0.2 1 47 6 6 ILE CG1 C 26.7 0.2 1 48 6 6 ILE CG2 C 17.2 0.2 1 49 6 6 ILE N N 121.1 0.2 1 50 7 7 PRO HA H 4.38 0.02 1 51 7 7 PRO HB2 H 1.63 0.02 2 52 7 7 PRO HB3 H 2.09 0.02 2 53 7 7 PRO HD2 H 3.96 0.02 2 54 7 7 PRO HD3 H 4.12 0.02 2 55 7 7 PRO HG2 H 2.09 0.02 2 56 7 7 PRO HG3 H 2.31 0.02 2 57 7 7 PRO CA C 64.0 0.2 1 58 7 7 PRO CB C 32.7 0.2 1 59 7 7 PRO CD C 51.5 0.2 1 60 7 7 PRO CG C 28.7 0.2 1 61 8 8 HIS HA H 5.38 0.02 1 62 8 8 HIS HB2 H 2.60 0.02 2 63 8 8 HIS HB3 H 3.44 0.02 2 64 8 8 HIS C C 173.1 0.2 1 65 8 8 HIS CA C 52.9 0.2 1 66 8 8 HIS CB C 32.0 0.2 1 67 9 9 PHE H H 8.86 0.02 1 68 9 9 PHE HA H 5.61 0.02 1 69 9 9 PHE HB2 H 2.82 0.02 2 70 9 9 PHE HB3 H 3.28 0.02 2 71 9 9 PHE HD1 H 6.92 0.02 3 72 9 9 PHE HD2 H 6.92 0.02 3 73 9 9 PHE C C 172.6 0.2 1 74 9 9 PHE CA C 57.0 0.2 1 75 9 9 PHE CB C 43.0 0.2 1 76 9 9 PHE CD1 C 131.2 0.02 3 77 9 9 PHE CD2 C 131.2 0.02 3 78 9 9 PHE N N 119.9 0.2 1 79 10 10 GLN H H 9.02 0.02 1 80 10 10 GLN HA H 4.65 0.02 1 81 10 10 GLN HB2 H 1.67 0.02 2 82 10 10 GLN HB3 H 1.67 0.02 2 83 10 10 GLN HE21 H 6.56 0.02 2 84 10 10 GLN HE22 H 7.15 0.02 2 85 10 10 GLN HG2 H 2.10 0.02 2 86 10 10 GLN HG3 H 2.24 0.02 2 87 10 10 GLN C C 173.1 0.2 1 88 10 10 GLN CA C 53.1 0.2 1 89 10 10 GLN CB C 33.1 0.2 1 90 10 10 GLN CG C 32.5 0.2 1 91 10 10 GLN N N 117.6 0.2 1 92 10 10 GLN NE2 N 110.5 0.2 1 93 11 11 ASN H H 7.97 0.02 1 94 11 11 ASN HA H 5.23 0.02 1 95 11 11 ASN HB2 H 2.30 0.02 2 96 11 11 ASN HB3 H 3.02 0.02 2 97 11 11 ASN C C 176.3 0.2 1 98 11 11 ASN CA C 49.7 0.2 1 99 11 11 ASN CB C 38.5 0.2 1 100 11 11 ASN N N 118.8 0.2 1 101 12 12 ASP H H 8.94 0.02 1 102 12 12 ASP HA H 4.52 0.02 1 103 12 12 ASP HB2 H 2.56 0.02 2 104 12 12 ASP HB3 H 2.56 0.02 2 105 12 12 ASP C C 177.8 0.2 1 106 12 12 ASP CA C 56.9 0.2 1 107 12 12 ASP CB C 41.4 0.2 1 108 12 12 ASP N N 122.5 0.2 1 109 13 13 LEU H H 7.86 0.02 1 110 13 13 LEU HA H 4.19 0.02 1 111 13 13 LEU HB2 H 0.96 0.02 2 112 13 13 LEU HB3 H 1.14 0.02 2 113 13 13 LEU HD1 H 0.77 0.02 2 114 13 13 LEU HD2 H 0.89 0.02 2 115 13 13 LEU HG H 1.51 0.02 1 116 13 13 LEU C C 177.3 0.2 1 117 13 13 LEU CA C 54.3 0.2 1 118 13 13 LEU CB C 41.3 0.2 1 119 13 13 LEU CD1 C 22.8 0.02 2 120 13 13 LEU CD2 C 24.9 0.02 2 121 13 13 LEU CG C 27.4 0.2 1 122 13 13 LEU N N 116.5 0.2 1 123 14 14 GLY H H 7.42 0.02 1 124 14 14 GLY HA2 H 3.61 0.02 2 125 14 14 GLY HA3 H 3.61 0.02 2 126 14 14 GLY C C 175.6 0.2 1 127 14 14 GLY CA C 46.9 0.2 1 128 14 14 GLY N N 109.5 0.2 1 129 15 15 TYR H H 8.64 0.02 1 130 15 15 TYR HA H 4.46 0.02 1 131 15 15 TYR HB2 H 2.38 0.02 2 132 15 15 TYR HB3 H 3.01 0.02 2 133 15 15 TYR HD1 H 7.08 0.02 3 134 15 15 TYR HD2 H 7.08 0.02 3 135 15 15 TYR C C 177.9 0.2 1 136 15 15 TYR CA C 57.7 0.2 1 137 15 15 TYR CB C 37.9 0.2 1 138 15 15 TYR CD1 C 132.7 0.02 3 139 15 15 TYR CD2 C 132.7 0.02 3 140 15 15 TYR N N 121.4 0.2 1 141 16 16 LYS H H 8.99 0.02 1 142 16 16 LYS HA H 4.16 0.02 1 143 16 16 LYS HB2 H 1.86 0.02 2 144 16 16 LYS HB3 H 1.86 0.02 2 145 16 16 LYS HD2 H 1.68 0.02 2 146 16 16 LYS HD3 H 1.68 0.02 2 147 16 16 LYS HE2 H 3.00 0.02 2 148 16 16 LYS HE3 H 3.00 0.02 2 149 16 16 LYS HG2 H 1.51 0.02 2 150 16 16 LYS HG3 H 1.60 0.02 2 151 16 16 LYS C C 176.8 0.2 1 152 16 16 LYS CA C 58.0 0.2 1 153 16 16 LYS CB C 32.7 0.2 1 154 16 16 LYS CD C 28.4 0.2 1 155 16 16 LYS CE C 42.2 0.2 1 156 16 16 LYS CG C 25.1 0.2 1 157 16 16 LYS N N 121.3 0.2 1 158 17 17 ILE H H 7.12 0.02 1 159 17 17 ILE HA H 5.15 0.02 1 160 17 17 ILE HB H 1.47 0.02 1 161 17 17 ILE HD1 H 0.77 0.02 1 162 17 17 ILE HG12 H 0.94 0.02 2 163 17 17 ILE HG13 H 1.38 0.02 2 164 17 17 ILE HG2 H 0.64 0.02 1 165 17 17 ILE C C 175.1 0.2 1 166 17 17 ILE CA C 59.2 0.2 1 167 17 17 ILE CB C 42.1 0.2 1 168 17 17 ILE CD1 C 13.6 0.2 1 169 17 17 ILE CG1 C 27.6 0.2 1 170 17 17 ILE CG2 C 16.1 0.2 1 171 17 17 ILE N N 116.8 0.2 1 172 18 18 ILE H H 8.49 0.02 1 173 18 18 ILE HA H 4.13 0.02 1 174 18 18 ILE HB H 1.18 0.02 1 175 18 18 ILE HD1 H 0.78 0.02 1 176 18 18 ILE HG12 H 0.73 0.02 2 177 18 18 ILE HG13 H 1.06 0.02 2 178 18 18 ILE HG2 H 0.58 0.02 1 179 18 18 ILE C C 174.8 0.2 1 180 18 18 ILE CA C 60.9 0.2 1 181 18 18 ILE CB C 40.5 0.2 1 182 18 18 ILE CD1 C 13.3 0.2 1 183 18 18 ILE CG1 C 27.7 0.2 1 184 18 18 ILE CG2 C 16.6 0.2 1 185 18 18 ILE N N 127.1 0.2 1 186 19 19 GLU H H 8.80 0.02 1 187 19 19 GLU HA H 5.44 0.02 1 188 19 19 GLU HB2 H 1.76 0.02 2 189 19 19 GLU HB3 H 2.18 0.02 2 190 19 19 GLU HG2 H 1.95 0.02 2 191 19 19 GLU HG3 H 2.27 0.02 2 192 19 19 GLU C C 175.1 0.2 1 193 19 19 GLU CA C 54.3 0.2 1 194 19 19 GLU CB C 30.7 0.2 1 195 19 19 GLU CG C 37.5 0.2 1 196 19 19 GLU N N 126.2 0.2 1 197 20 20 ILE H H 8.61 0.02 1 198 20 20 ILE HA H 4.61 0.02 1 199 20 20 ILE HB H 1.60 0.02 1 200 20 20 ILE HD1 H -0.33 0.02 1 201 20 20 ILE HG12 H 0.56 0.02 2 202 20 20 ILE HG13 H 1.32 0.02 2 203 20 20 ILE HG2 H -0.20 0.02 1 204 20 20 ILE C C 174.9 0.2 1 205 20 20 ILE CA C 59.8 0.2 1 206 20 20 ILE CB C 42.6 0.2 1 207 20 20 ILE CD1 C 14.9 0.2 1 208 20 20 ILE CG1 C 24.7 0.2 1 209 20 20 ILE CG2 C 18.6 0.2 1 210 20 20 ILE N N 114.6 0.2 1 211 21 21 GLY H H 9.82 0.02 1 212 21 21 GLY HA2 H 3.48 0.02 2 213 21 21 GLY HA3 H 4.58 0.02 2 214 21 21 GLY C C 174.9 0.2 1 215 21 21 GLY CA C 45.0 0.2 1 216 21 21 GLY N N 108.6 0.2 1 217 22 22 VAL H H 7.00 0.02 1 218 22 22 VAL HA H 4.88 0.02 1 219 22 22 VAL HB H 2.56 0.02 1 220 22 22 VAL HG1 H 1.03 0.02 2 221 22 22 VAL HG2 H 1.26 0.02 2 222 22 22 VAL C C 172.7 0.2 1 223 22 22 VAL CA C 59.0 0.2 1 224 22 22 VAL CB C 36.7 0.2 1 225 22 22 VAL CG1 C 19.2 0.02 2 226 22 22 VAL CG2 C 23.1 0.02 2 227 22 22 VAL N N 110.3 0.2 1 228 23 23 LYS H H 8.21 0.02 1 229 23 23 LYS HA H 4.62 0.02 1 230 23 23 LYS HB2 H 1.62 0.02 2 231 23 23 LYS HB3 H 1.82 0.02 2 232 23 23 LYS HD2 H 1.31 0.02 2 233 23 23 LYS HD3 H 1.34 0.02 2 234 23 23 LYS HE2 H 2.25 0.02 2 235 23 23 LYS HE3 H 2.51 0.02 2 236 23 23 LYS HG2 H 0.71 0.02 2 237 23 23 LYS HG3 H 0.78 0.02 2 238 23 23 LYS C C 175.2 0.2 1 239 23 23 LYS CA C 56.6 0.2 1 240 23 23 LYS CB C 34.9 0.2 1 241 23 23 LYS CD C 29.4 0.2 1 242 23 23 LYS CE C 42.7 0.2 1 243 23 23 LYS CG C 26.0 0.2 1 244 23 23 LYS N N 113.2 0.2 1 245 24 24 GLU H H 6.94 0.02 1 246 24 24 GLU HA H 5.26 0.02 1 247 24 24 GLU HB2 H 2.09 0.02 2 248 24 24 GLU HB3 H 2.09 0.02 2 249 24 24 GLU HG2 H 2.21 0.02 2 250 24 24 GLU HG3 H 2.21 0.02 2 251 24 24 GLU C C 174.8 0.2 1 252 24 24 GLU CA C 54.9 0.2 1 253 24 24 GLU CB C 32.0 0.2 1 254 24 24 GLU CG C 36.0 0.2 1 255 24 24 GLU N N 116.5 0.2 1 256 25 25 PHE H H 8.27 0.02 1 257 25 25 PHE HA H 4.91 0.02 1 258 25 25 PHE HB2 H 2.89 0.02 2 259 25 25 PHE HB3 H 3.15 0.02 2 260 25 25 PHE HD1 H 6.71 0.02 3 261 25 25 PHE HD2 H 6.71 0.02 3 262 25 25 PHE C C 171.1 0.2 1 263 25 25 PHE CA C 56.3 0.2 1 264 25 25 PHE CB C 40.2 0.2 1 265 25 25 PHE CD1 C 131.2 0.02 3 266 25 25 PHE CD2 C 131.2 0.02 3 267 25 25 PHE N N 119.7 0.2 1 268 26 26 MET H H 8.57 0.02 1 269 26 26 MET HA H 5.52 0.02 1 270 26 26 MET HB2 H 0.87 0.02 2 271 26 26 MET HB3 H 1.19 0.02 2 272 26 26 MET HE H 1.87 0.02 1 273 26 26 MET HG2 H 1.85 0.02 2 274 26 26 MET HG3 H 1.96 0.02 2 275 26 26 MET CA C 52.6 0.2 1 276 26 26 MET CB C 35.3 0.2 1 277 26 26 MET CE C 17.8 0.2 1 278 26 26 MET CG C 32.1 0.2 1 279 26 26 MET N N 114.5 0.2 1 280 27 27 CYS HA H 5.20 0.02 1 281 27 27 CYS HB2 H 2.89 0.02 2 282 27 27 CYS HB3 H 3.38 0.02 2 283 27 27 CYS CA C 58.6 0.2 1 284 27 27 CYS CB C 32.0 0.2 1 285 28 28 VAL H H 8.28 0.02 1 286 28 28 VAL HA H 4.23 0.02 1 287 28 28 VAL HB H 1.92 0.02 1 288 28 28 VAL HG1 H -0.12 0.02 2 289 28 28 VAL HG2 H 0.22 0.02 2 290 28 28 VAL CA C 59.1 0.2 1 291 28 28 VAL CG1 C 19.6 0.02 2 292 28 28 VAL CG2 C 17.9 0.02 2 293 28 28 VAL N N 120.2 0.2 1 294 29 29 GLY H H 8.50 0.02 1 295 29 29 GLY HA2 H 3.93 0.02 2 296 29 29 GLY HA3 H 3.93 0.02 2 297 29 29 GLY C C 173.7 0.2 1 298 29 29 GLY CA C 45.2 0.2 1 299 29 29 GLY N N 113.0 0.2 1 300 30 30 ALA H H 8.15 0.02 1 301 30 30 ALA HA H 4.37 0.02 1 302 30 30 ALA HB H 1.38 0.02 1 303 30 30 ALA C C 177.9 0.2 1 304 30 30 ALA CA C 52.5 0.2 1 305 30 30 ALA CB C 19.6 0.2 1 306 30 30 ALA N N 123.8 0.2 1 307 31 31 THR H H 8.17 0.02 1 308 31 31 THR HA H 4.27 0.02 1 309 31 31 THR HB H 4.16 0.02 1 310 31 31 THR HG2 H 1.16 0.02 1 311 31 31 THR CA C 62.1 0.2 1 312 31 31 THR CB C 69.7 0.2 1 313 31 31 THR CG2 C 21.7 0.2 1 314 31 31 THR N N 113.6 0.2 1 315 32 32 GLN HE21 H 6.73 0.02 2 316 32 32 GLN HE22 H 7.41 0.02 2 317 32 32 GLN HG2 H 2.22 0.02 2 318 32 32 GLN HG3 H 2.94 0.02 2 319 32 32 GLN CG C 37.3 0.2 1 320 32 32 GLN NE2 N 110.5 0.2 1 321 33 33 PRO HA H 4.60 0.02 1 322 33 33 PRO HB2 H 1.90 0.02 2 323 33 33 PRO HB3 H 2.18 0.02 2 324 33 33 PRO HD2 H 3.19 0.02 2 325 33 33 PRO HD3 H 3.31 0.02 2 326 33 33 PRO HG2 H 0.50 0.02 2 327 33 33 PRO HG3 H 1.63 0.02 2 328 33 33 PRO C C 175.3 0.2 1 329 33 33 PRO CA C 63.9 0.2 1 330 33 33 PRO CB C 32.4 0.2 1 331 33 33 PRO CD C 49.8 0.2 1 332 33 33 PRO CG C 23.7 0.2 1 333 34 34 PHE H H 8.90 0.02 1 334 34 34 PHE HA H 4.85 0.02 1 335 34 34 PHE HB2 H 2.79 0.02 2 336 34 34 PHE HB3 H 3.58 0.02 2 337 34 34 PHE HD1 H 7.28 0.02 3 338 34 34 PHE HD2 H 7.28 0.02 3 339 34 34 PHE CA C 57.8 0.2 1 340 34 34 PHE CB C 38.2 0.2 1 341 34 34 PHE CD1 C 131.5 0.02 3 342 34 34 PHE CD2 C 131.5 0.02 3 343 34 34 PHE N N 127.5 0.2 1 344 37 37 PRO HA H 4.27 0.02 1 345 37 37 PRO HB2 H 1.60 0.02 2 346 37 37 PRO HB3 H 2.29 0.02 2 347 37 37 PRO HD2 H 2.72 0.02 2 348 37 37 PRO HD3 H 3.68 0.02 2 349 37 37 PRO HG2 H 1.86 0.02 2 350 37 37 PRO HG3 H 1.86 0.02 2 351 37 37 PRO C C 177.1 0.2 1 352 37 37 PRO CA C 63.5 0.2 1 353 37 37 PRO CB C 31.5 0.2 1 354 37 37 PRO CD C 50.8 0.2 1 355 37 37 PRO CG C 28.2 0.2 1 356 38 38 HIS H H 9.20 0.02 1 357 38 38 HIS HA H 4.85 0.02 1 358 38 38 HIS HB2 H 2.87 0.02 2 359 38 38 HIS HB3 H 3.22 0.02 2 360 38 38 HIS C C 175.1 0.2 1 361 38 38 HIS CA C 56.1 0.2 1 362 38 38 HIS CB C 29.8 0.2 1 363 38 38 HIS N N 124.8 0.2 1 364 39 39 ILE H H 8.35 0.02 1 365 39 39 ILE HA H 4.81 0.02 1 366 39 39 ILE HB H 1.93 0.02 1 367 39 39 ILE HD1 H 0.82 0.02 1 368 39 39 ILE HG12 H 1.25 0.02 2 369 39 39 ILE HG13 H 1.52 0.02 2 370 39 39 ILE HG2 H 1.26 0.02 1 371 39 39 ILE C C 172.5 0.2 1 372 39 39 ILE CA C 57.8 0.2 1 373 39 39 ILE CB C 41.7 0.2 1 374 39 39 ILE CD1 C 13.3 0.2 1 375 39 39 ILE CG1 C 28.4 0.2 1 376 39 39 ILE CG2 C 18.2 0.2 1 377 39 39 ILE N N 124.0 0.2 1 378 40 40 PHE H H 8.39 0.02 1 379 40 40 PHE HA H 4.79 0.02 1 380 40 40 PHE HB2 H 2.83 0.02 2 381 40 40 PHE HB3 H 2.83 0.02 2 382 40 40 PHE HD1 H 6.96 0.02 3 383 40 40 PHE HD2 H 6.96 0.02 3 384 40 40 PHE HE1 H 6.69 0.02 3 385 40 40 PHE HE2 H 6.69 0.02 3 386 40 40 PHE C C 173.9 0.2 1 387 40 40 PHE CA C 57.4 0.2 1 388 40 40 PHE CB C 39.5 0.2 1 389 40 40 PHE CD1 C 131.6 0.02 3 390 40 40 PHE CD2 C 131.6 0.02 3 391 40 40 PHE N N 127.8 0.2 1 392 41 41 ILE H H 8.59 0.02 1 393 41 41 ILE HA H 3.44 0.02 1 394 41 41 ILE HB H -0.19 0.02 1 395 41 41 ILE HD1 H 0.77 0.02 1 396 41 41 ILE HG12 H 0.60 0.02 2 397 41 41 ILE HG13 H 1.23 0.02 2 398 41 41 ILE HG2 H 0.30 0.02 1 399 41 41 ILE C C 170.4 0.2 1 400 41 41 ILE CA C 60.5 0.2 1 401 41 41 ILE CB C 38.2 0.2 1 402 41 41 ILE CD1 C 13.2 0.2 1 403 41 41 ILE CG1 C 27.3 0.2 1 404 41 41 ILE CG2 C 18.5 0.2 1 405 41 41 ILE N N 132.1 0.2 1 406 42 42 ASP H H 7.56 0.02 1 407 42 42 ASP HA H 5.00 0.02 1 408 42 42 ASP HB2 H 2.32 0.02 2 409 42 42 ASP HB3 H 2.58 0.02 2 410 42 42 ASP C C 177.7 0.2 1 411 42 42 ASP CA C 50.5 0.2 1 412 42 42 ASP CB C 42.5 0.2 1 413 42 42 ASP N N 121.8 0.2 1 414 43 43 MET H H 9.27 0.02 1 415 43 43 MET HA H 3.80 0.02 1 416 43 43 MET HB2 H 1.76 0.02 2 417 43 43 MET HB3 H 2.16 0.02 2 418 43 43 MET HE H 2.02 0.02 1 419 43 43 MET HG2 H 2.34 0.02 2 420 43 43 MET HG3 H 2.75 0.02 2 421 43 43 MET C C 177.8 0.2 1 422 43 43 MET CA C 58.4 0.2 1 423 43 43 MET CB C 32.8 0.2 1 424 43 43 MET CE C 18.7 0.2 1 425 43 43 MET CG C 34.2 0.2 1 426 43 43 MET N N 123.1 0.2 1 427 44 44 GLY H H 8.80 0.02 1 428 44 44 GLY HA2 H 3.61 0.02 2 429 44 44 GLY HA3 H 3.83 0.02 2 430 44 44 GLY C C 175.2 0.2 1 431 44 44 GLY CA C 47.1 0.2 1 432 44 44 GLY N N 109.1 0.2 1 433 45 45 SER H H 8.90 0.02 1 434 45 45 SER HA H 4.44 0.02 1 435 45 45 SER HB2 H 3.89 0.02 2 436 45 45 SER HB3 H 4.02 0.02 2 437 45 45 SER C C 174.7 0.2 1 438 45 45 SER CA C 58.7 0.2 1 439 45 45 SER CB C 63.4 0.2 1 440 45 45 SER N N 121.3 0.2 1 441 46 46 THR H H 7.91 0.02 1 442 46 46 THR HA H 4.71 0.02 1 443 46 46 THR HB H 4.47 0.02 1 444 46 46 THR HG2 H 1.36 0.02 1 445 46 46 THR C C 173.0 0.2 1 446 46 46 THR CA C 60.9 0.2 1 447 46 46 THR CB C 70.6 0.2 1 448 46 46 THR CG2 C 21.7 0.2 1 449 46 46 THR N N 115.1 0.2 1 450 47 47 ASP H H 8.40 0.02 1 451 47 47 ASP HA H 4.98 0.02 1 452 47 47 ASP HB2 H 2.89 0.02 2 453 47 47 ASP HB3 H 3.10 0.02 2 454 47 47 ASP C C 175.0 0.2 1 455 47 47 ASP CA C 54.0 0.2 1 456 47 47 ASP CB C 42.1 0.2 1 457 47 47 ASP N N 116.0 0.2 1 458 48 48 GLU H H 7.50 0.02 1 459 48 48 GLU HA H 5.59 0.02 1 460 48 48 GLU HB2 H 1.90 0.02 2 461 48 48 GLU HB3 H 2.21 0.02 2 462 48 48 GLU HG2 H 2.07 0.02 2 463 48 48 GLU HG3 H 2.22 0.02 2 464 48 48 GLU C C 175.1 0.2 1 465 48 48 GLU CA C 55.2 0.2 1 466 48 48 GLU CB C 32.9 0.2 1 467 48 48 GLU CG C 35.2 0.2 1 468 48 48 GLU N N 115.2 0.2 1 469 49 49 LYS H H 9.18 0.02 1 470 49 49 LYS HA H 4.51 0.02 1 471 49 49 LYS HB2 H 1.63 0.02 2 472 49 49 LYS HB3 H 1.71 0.02 2 473 49 49 LYS HD2 H 1.71 0.02 2 474 49 49 LYS HD3 H 1.71 0.02 2 475 49 49 LYS HE2 H 3.05 0.02 2 476 49 49 LYS HE3 H 3.05 0.02 2 477 49 49 LYS HG2 H 1.40 0.02 2 478 49 49 LYS HG3 H 1.49 0.02 2 479 49 49 LYS C C 173.9 0.2 1 480 49 49 LYS CA C 56.1 0.2 1 481 49 49 LYS CB C 38.5 0.2 1 482 49 49 LYS CD C 29.6 0.2 1 483 49 49 LYS CE C 42.2 0.2 1 484 49 49 LYS CG C 25.9 0.2 1 485 49 49 LYS N N 121.2 0.2 1 486 50 50 ILE H H 8.13 0.02 1 487 50 50 ILE HA H 5.04 0.02 1 488 50 50 ILE HB H 1.57 0.02 1 489 50 50 ILE HD1 H 0.85 0.02 1 490 50 50 ILE HG12 H 0.93 0.02 2 491 50 50 ILE HG13 H 1.43 0.02 2 492 50 50 ILE HG2 H 0.73 0.02 1 493 50 50 ILE C C 176.2 0.2 1 494 50 50 ILE CA C 59.5 0.2 1 495 50 50 ILE CB C 40.6 0.2 1 496 50 50 ILE CD1 C 13.6 0.2 1 497 50 50 ILE CG1 C 28.9 0.2 1 498 50 50 ILE CG2 C 17.3 0.2 1 499 50 50 ILE N N 123.0 0.2 1 500 51 51 CYS H H 8.80 0.02 1 501 51 51 CYS HA H 4.82 0.02 1 502 51 51 CYS HB2 H 3.02 0.02 2 503 51 51 CYS HB3 H 3.42 0.02 2 504 51 51 CYS CA C 56.5 0.2 1 505 51 51 CYS CB C 31.3 0.2 1 506 51 51 CYS N N 128.4 0.2 1 507 52 52 PRO HA H 4.36 0.02 1 508 52 52 PRO HB2 H 1.65 0.02 2 509 52 52 PRO HB3 H 2.19 0.02 2 510 52 52 PRO HD2 H 3.96 0.02 2 511 52 52 PRO HD3 H 4.09 0.02 2 512 52 52 PRO HG2 H 1.60 0.02 2 513 52 52 PRO HG3 H 1.94 0.02 2 514 52 52 PRO C C 177.0 0.2 1 515 52 52 PRO CA C 64.0 0.2 1 516 52 52 PRO CB C 32.2 0.2 1 517 52 52 PRO CD C 51.0 0.2 1 518 52 52 PRO CG C 27.0 0.2 1 519 53 53 TYR H H 8.99 0.02 1 520 53 53 TYR HA H 4.56 0.02 1 521 53 53 TYR HB2 H 1.42 0.02 2 522 53 53 TYR HB3 H 2.39 0.02 2 523 53 53 TYR HD1 H 6.78 0.02 3 524 53 53 TYR HD2 H 6.78 0.02 3 525 53 53 TYR C C 177.0 0.2 1 526 53 53 TYR CA C 59.3 0.2 1 527 53 53 TYR CB C 37.8 0.2 1 528 53 53 TYR CD1 C 132.1 0.02 3 529 53 53 TYR CD2 C 132.1 0.02 3 530 53 53 TYR N N 120.1 0.2 1 531 54 54 CYS H H 8.41 0.02 1 532 54 54 CYS HA H 5.18 0.02 1 533 54 54 CYS HB2 H 3.24 0.02 2 534 54 54 CYS HB3 H 3.55 0.02 2 535 54 54 CYS C C 175.8 0.2 1 536 54 54 CYS CA C 58.6 0.2 1 537 54 54 CYS CB C 31.2 0.2 1 538 54 54 CYS N N 117.1 0.2 1 539 55 55 SER H H 8.09 0.02 1 540 55 55 SER HA H 4.38 0.02 1 541 55 55 SER HB2 H 3.80 0.02 2 542 55 55 SER HB3 H 3.80 0.02 2 543 55 55 SER C C 172.8 0.2 1 544 55 55 SER CA C 58.5 0.2 1 545 55 55 SER CB C 63.7 0.2 1 546 55 55 SER N N 114.4 0.2 1 547 56 56 THR H H 7.83 0.02 1 548 56 56 THR HA H 3.62 0.02 1 549 56 56 THR HB H 3.80 0.02 1 550 56 56 THR HG2 H 0.33 0.02 1 551 56 56 THR C C 171.7 0.2 1 552 56 56 THR CA C 65.3 0.2 1 553 56 56 THR CB C 68.9 0.2 1 554 56 56 THR CG2 C 20.1 0.2 1 555 56 56 THR N N 119.8 0.2 1 556 57 57 LEU H H 7.64 0.02 1 557 57 57 LEU HA H 4.44 0.02 1 558 57 57 LEU HB2 H 1.30 0.02 2 559 57 57 LEU HB3 H 2.05 0.02 2 560 57 57 LEU HD1 H 0.75 0.02 2 561 57 57 LEU HD2 H 0.74 0.02 2 562 57 57 LEU HG H 1.23 0.02 1 563 57 57 LEU C C 172.9 0.2 1 564 57 57 LEU CA C 54.9 0.2 1 565 57 57 LEU CB C 42.5 0.2 1 566 57 57 LEU CD1 C 24.4 0.02 2 567 57 57 LEU CD2 C 25.4 0.02 2 568 57 57 LEU CG C 27.5 0.2 1 569 57 57 LEU N N 128.6 0.2 1 570 58 58 TYR H H 8.57 0.02 1 571 58 58 TYR HA H 5.25 0.02 1 572 58 58 TYR HB2 H 2.16 0.02 2 573 58 58 TYR HB3 H 2.85 0.02 2 574 58 58 TYR HD1 H 6.45 0.02 3 575 58 58 TYR HD2 H 6.45 0.02 3 576 58 58 TYR C C 174.9 0.2 1 577 58 58 TYR CA C 57.3 0.2 1 578 58 58 TYR CB C 40.8 0.2 1 579 58 58 TYR CD1 C 129.3 0.02 3 580 58 58 TYR CD2 C 129.3 0.02 3 581 58 58 TYR N N 127.3 0.2 1 582 59 59 ARG H H 8.54 0.02 1 583 59 59 ARG HA H 5.14 0.02 1 584 59 59 ARG HB2 H 1.45 0.02 2 585 59 59 ARG HB3 H 1.60 0.02 2 586 59 59 ARG HD2 H 3.11 0.02 2 587 59 59 ARG HD3 H 3.20 0.02 2 588 59 59 ARG HG2 H 1.56 0.02 2 589 59 59 ARG HG3 H 1.67 0.02 2 590 59 59 ARG C C 174.4 0.2 1 591 59 59 ARG CA C 53.7 0.2 1 592 59 59 ARG CB C 34.7 0.2 1 593 59 59 ARG CD C 43.8 0.2 1 594 59 59 ARG CG C 27.4 0.2 1 595 59 59 ARG N N 122.3 0.2 1 596 60 60 TYR H H 8.85 0.02 1 597 60 60 TYR HA H 4.80 0.02 1 598 60 60 TYR HB2 H 2.71 0.02 2 599 60 60 TYR HB3 H 2.98 0.02 2 600 60 60 TYR HD1 H 6.89 0.02 3 601 60 60 TYR HD2 H 6.89 0.02 3 602 60 60 TYR C C 174.4 0.2 1 603 60 60 TYR CA C 56.7 0.2 1 604 60 60 TYR CB C 39.7 0.2 1 605 60 60 TYR CD1 C 133.4 0.02 3 606 60 60 TYR CD2 C 133.4 0.02 3 607 60 60 TYR N N 126.4 0.2 1 608 61 61 ASP H H 8.72 0.02 1 609 61 61 ASP HA H 4.75 0.02 1 610 61 61 ASP HB2 H 2.14 0.02 2 611 61 61 ASP HB3 H 2.62 0.02 2 612 61 61 ASP CA C 49.5 0.2 1 613 61 61 ASP CB C 42.6 0.2 1 614 61 61 ASP N N 129.2 0.2 1 615 62 62 PRO HA H 4.09 0.02 1 616 62 62 PRO HB2 H 1.99 0.02 2 617 62 62 PRO HB3 H 2.25 0.02 2 618 62 62 PRO HD2 H 2.94 0.02 2 619 62 62 PRO HD3 H 3.73 0.02 2 620 62 62 PRO HG2 H 1.79 0.02 2 621 62 62 PRO HG3 H 1.91 0.02 2 622 62 62 PRO C C 177.3 0.2 1 623 62 62 PRO CA C 62.9 0.2 1 624 62 62 PRO CB C 31.7 0.2 1 625 62 62 PRO CD C 50.5 0.2 1 626 62 62 PRO CG C 26.1 0.2 1 627 63 63 SER H H 8.48 0.02 1 628 63 63 SER HA H 4.22 0.02 1 629 63 63 SER HB2 H 3.74 0.02 2 630 63 63 SER HB3 H 3.84 0.02 2 631 63 63 SER C C 174.9 0.2 1 632 63 63 SER CA C 59.8 0.2 1 633 63 63 SER CB C 63.4 0.2 1 634 63 63 SER N N 115.7 0.2 1 635 64 64 LEU H H 7.51 0.02 1 636 64 64 LEU HA H 4.27 0.02 1 637 64 64 LEU HB2 H 1.34 0.02 2 638 64 64 LEU HB3 H 1.59 0.02 2 639 64 64 LEU HD1 H 0.47 0.02 2 640 64 64 LEU HD2 H 0.55 0.02 2 641 64 64 LEU HG H 1.26 0.02 1 642 64 64 LEU C C 177.0 0.2 1 643 64 64 LEU CA C 54.1 0.2 1 644 64 64 LEU CB C 41.8 0.2 1 645 64 64 LEU CD1 C 22.3 0.02 2 646 64 64 LEU CD2 C 25.9 0.02 2 647 64 64 LEU CG C 26.3 0.2 1 648 64 64 LEU N N 124.7 0.2 1 649 65 65 SER H H 8.34 0.02 1 650 65 65 SER HA H 4.58 0.02 1 651 65 65 SER HB2 H 3.90 0.02 2 652 65 65 SER HB3 H 3.90 0.02 2 653 65 65 SER C C 175.5 0.2 1 654 65 65 SER CA C 58.1 0.2 1 655 65 65 SER CB C 63.8 0.2 1 656 65 65 SER N N 115.6 0.2 1 657 66 66 TYR H H 8.31 0.02 1 658 66 66 TYR HA H 4.20 0.02 1 659 66 66 TYR HB2 H 3.07 0.02 2 660 66 66 TYR HB3 H 3.07 0.02 2 661 66 66 TYR HD1 H 7.13 0.02 3 662 66 66 TYR HD2 H 7.13 0.02 3 663 66 66 TYR HE1 H 6.87 0.02 3 664 66 66 TYR HE2 H 6.87 0.02 3 665 66 66 TYR CA C 60.6 0.2 1 666 66 66 TYR CB C 37.7 0.2 1 667 66 66 TYR CD1 C 133.5 0.02 3 668 66 66 TYR CD2 C 133.5 0.02 3 669 66 66 TYR CE1 C 118.2 0.02 3 670 66 66 TYR CE2 C 118.2 0.02 3 671 66 66 TYR N N 118.8 0.2 1 672 67 67 ASN HA H 4.66 0.02 1 673 67 67 ASN HB2 H 2.22 0.02 2 674 67 67 ASN HB3 H 2.94 0.02 2 675 67 67 ASN C C 174.1 0.2 1 676 67 67 ASN CA C 51.0 0.2 1 677 67 67 ASN CB C 37.4 0.2 1 678 68 68 GLN H H 7.63 0.02 1 679 68 68 GLN HA H 4.68 0.02 1 680 68 68 GLN HB2 H 2.01 0.02 2 681 68 68 GLN HB3 H 2.03 0.02 2 682 68 68 GLN HE21 H 6.84 0.02 2 683 68 68 GLN HE22 H 7.51 0.02 2 684 68 68 GLN HG2 H 2.27 0.02 2 685 68 68 GLN HG3 H 2.41 0.02 2 686 68 68 GLN C C 174.4 0.2 1 687 68 68 GLN CA C 54.8 0.2 1 688 68 68 GLN CB C 32.3 0.2 1 689 68 68 GLN CG C 33.9 0.2 1 690 68 68 GLN N N 119.8 0.2 1 691 68 68 GLN NE2 N 111.8 0.2 1 692 69 69 THR H H 8.26 0.02 1 693 69 69 THR HA H 5.14 0.02 1 694 69 69 THR HB H 4.07 0.02 1 695 69 69 THR HG2 H 1.08 0.02 1 696 69 69 THR C C 173.7 0.2 1 697 69 69 THR CA C 59.8 0.2 1 698 69 69 THR CB C 72.7 0.2 1 699 69 69 THR CG2 C 23.6 0.2 1 700 69 69 THR N N 110.0 0.2 1 701 70 70 ASN H H 8.76 0.02 1 702 70 70 ASN HA H 4.78 0.02 1 703 70 70 ASN HB2 H 2.43 0.02 2 704 70 70 ASN HB3 H 2.97 0.02 2 705 70 70 ASN HD21 H 6.70 0.02 2 706 70 70 ASN HD22 H 7.82 0.02 2 707 70 70 ASN CA C 50.5 0.2 1 708 70 70 ASN CB C 41.5 0.2 1 709 70 70 ASN N N 118.3 0.2 1 710 70 70 ASN ND2 N 113.8 0.2 1 711 71 71 PRO HA H 4.66 0.02 1 712 71 71 PRO HB2 H 1.51 0.02 2 713 71 71 PRO HB3 H 2.22 0.02 2 714 71 71 PRO HD2 H 2.87 0.02 2 715 71 71 PRO HD3 H 3.50 0.02 2 716 71 71 PRO HG2 H 0.32 0.02 2 717 71 71 PRO HG3 H 0.86 0.02 2 718 71 71 PRO C C 176.1 0.2 1 719 71 71 PRO CA C 62.8 0.2 1 720 71 71 PRO CB C 35.0 0.2 1 721 71 71 PRO CD C 50.8 0.2 1 722 71 71 PRO CG C 25.0 0.2 1 723 72 72 THR H H 8.60 0.02 1 724 72 72 THR HA H 4.32 0.02 1 725 72 72 THR HB H 4.32 0.02 1 726 72 72 THR HG2 H 1.36 0.02 1 727 72 72 THR C C 174.7 0.2 1 728 72 72 THR CA C 62.9 0.2 1 729 72 72 THR CB C 69.6 0.2 1 730 72 72 THR CG2 C 21.2 0.2 1 731 72 72 THR N N 115.8 0.2 1 732 73 73 GLY H H 8.49 0.02 1 733 73 73 GLY HA2 H 4.05 0.02 2 734 73 73 GLY HA3 H 4.33 0.02 2 735 73 73 GLY C C 176.3 0.2 1 736 73 73 GLY CA C 46.3 0.2 1 737 73 73 GLY N N 109.5 0.2 1 738 74 74 CYS H H 7.73 0.02 1 739 74 74 CYS HA H 4.92 0.02 1 740 74 74 CYS HB2 H 2.89 0.02 2 741 74 74 CYS HB3 H 3.85 0.02 2 742 74 74 CYS C C 173.9 0.2 1 743 74 74 CYS CA C 60.1 0.2 1 744 74 74 CYS CB C 28.0 0.2 1 745 74 74 CYS N N 115.5 0.2 1 746 75 75 LEU H H 8.06 0.02 1 747 75 75 LEU HA H 4.67 0.02 1 748 75 75 LEU HB2 H 1.56 0.02 2 749 75 75 LEU HB3 H 1.79 0.02 2 750 75 75 LEU HD1 H 0.94 0.02 2 751 75 75 LEU HD2 H 0.96 0.02 2 752 75 75 LEU HG H 1.57 0.02 1 753 75 75 LEU C C 176.5 0.2 1 754 75 75 LEU CA C 56.2 0.2 1 755 75 75 LEU CB C 43.1 0.2 1 756 75 75 LEU CD1 C 24.4 0.02 2 757 75 75 LEU CD2 C 25.8 0.02 2 758 75 75 LEU CG C 27.3 0.2 1 759 75 75 LEU N N 122.3 0.2 1 760 76 76 TYR H H 8.89 0.02 1 761 76 76 TYR HA H 4.66 0.02 1 762 76 76 TYR HB2 H 2.49 0.02 2 763 76 76 TYR HB3 H 2.56 0.02 2 764 76 76 TYR HD1 H 6.82 0.02 3 765 76 76 TYR HD2 H 6.82 0.02 3 766 76 76 TYR C C 173.4 0.2 1 767 76 76 TYR CA C 56.6 0.2 1 768 76 76 TYR CB C 39.6 0.2 1 769 76 76 TYR CD1 C 133.1 0.02 3 770 76 76 TYR CD2 C 133.1 0.02 3 771 76 76 TYR N N 129.0 0.2 1 772 77 77 ASN H H 8.25 0.02 1 773 77 77 ASN HA H 4.79 0.02 1 774 77 77 ASN HB2 H 2.35 0.02 2 775 77 77 ASN HB3 H 2.57 0.02 2 776 77 77 ASN HD21 H 6.68 0.02 2 777 77 77 ASN HD22 H 7.45 0.02 2 778 77 77 ASN CA C 50.2 0.2 1 779 77 77 ASN CB C 39.4 0.2 1 780 77 77 ASN N N 126.4 0.2 1 781 77 77 ASN ND2 N 111.9 0.2 1 782 78 78 PRO HA H 4.07 0.02 1 783 78 78 PRO HB2 H 1.87 0.02 2 784 78 78 PRO HB3 H 1.95 0.02 2 785 78 78 PRO HD2 H 2.77 0.02 2 786 78 78 PRO HD3 H 3.35 0.02 2 787 78 78 PRO HG2 H 1.44 0.02 2 788 78 78 PRO HG3 H 1.69 0.02 2 789 78 78 PRO C C 176.7 0.2 1 790 78 78 PRO CA C 63.0 0.2 1 791 78 78 PRO CB C 31.9 0.2 1 792 78 78 PRO CD C 50.2 0.2 1 793 78 78 PRO CG C 26.7 0.2 1 794 79 79 LYS H H 7.92 0.02 1 795 79 79 LYS HA H 4.13 0.02 1 796 79 79 LYS HB2 H 1.66 0.02 2 797 79 79 LYS HB3 H 1.77 0.02 2 798 79 79 LYS HD2 H 1.61 0.02 2 799 79 79 LYS HD3 H 1.61 0.02 2 800 79 79 LYS HE2 H 2.93 0.02 2 801 79 79 LYS HE3 H 2.93 0.02 2 802 79 79 LYS HG2 H 1.29 0.02 2 803 79 79 LYS HG3 H 1.36 0.02 2 804 79 79 LYS C C 176.6 0.2 1 805 79 79 LYS CA C 56.5 0.2 1 806 79 79 LYS CB C 32.3 0.2 1 807 79 79 LYS CD C 28.7 0.2 1 808 79 79 LYS CE C 42.0 0.2 1 809 79 79 LYS CG C 24.9 0.2 1 810 79 79 LYS N N 119.0 0.2 1 811 80 80 LEU H H 7.65 0.02 1 812 80 80 LEU HA H 4.22 0.02 1 813 80 80 LEU HB2 H 1.48 0.02 2 814 80 80 LEU HB3 H 1.48 0.02 2 815 80 80 LEU HD1 H 0.76 0.02 2 816 80 80 LEU HD2 H 0.85 0.02 2 817 80 80 LEU HG H 1.51 0.02 1 818 80 80 LEU C C 176.9 0.2 1 819 80 80 LEU CA C 54.9 0.2 1 820 80 80 LEU CB C 42.1 0.2 1 821 80 80 LEU CD1 C 23.0 0.02 2 822 80 80 LEU CD2 C 24.9 0.02 2 823 80 80 LEU CG C 27.5 0.2 1 824 80 80 LEU N N 121.4 0.2 1 825 81 81 GLU H H 8.16 0.02 1 826 81 81 GLU HA H 4.16 0.02 1 827 81 81 GLU HB2 H 1.85 0.02 2 828 81 81 GLU HB3 H 1.85 0.02 2 829 81 81 GLU HG2 H 2.16 0.02 2 830 81 81 GLU HG3 H 2.16 0.02 2 831 81 81 GLU CA C 56.4 0.2 1 832 81 81 GLU CB C 30.3 0.2 1 833 81 81 GLU CG C 36.1 0.2 1 834 81 81 GLU N N 121.3 0.2 1 stop_ save_