data_5844 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ZR18 Structure determination ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Baran Michael C. . 2 Aramini James M. . 3 Huang Y. J. . 4 Xiao Rong . . 5 Acton Thomas B. . 6 Shih Liang-yu . . 7 Montelione Gaetano T. . stop_ _BMRB_accession_number 5844 _BMRB_flat_file_name bmr5844.str _Entry_type new _Submission_date 2003-06-25 _Accession_date 2003-06-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR 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' 507 '13C chemical shifts' 389 '15N chemical shifts' 89 'coupling constants' 60 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structure Determination of the Staphylococcus Aureus Hypothetical Protein SAV1430. Northeast Structure Consortium target ZR18 ; _Citation_status 'in preparation' _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Baran Michael C. . 2 Aramini James M. . 3 Huang Y. J. . 4 Xiao Rong . . 5 Acton Thomas B. . 6 Shih Liang-yu . . 7 Montelione Gaetano T. . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? save_ ################################## # Molecular system description # ################################## save_system_ZR18 _Saveframe_category molecular_system _Mol_system_name ZR18 _Abbreviation_common ZR18 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ZR18 $ZR18 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1PQX ZR18 ; Solution Structure Determination of the Staphylococcus Aureus Hypothetical Protein SAV1430. Northeast Structure Consortium target ZR18. ; stop_ save_ ######################## # Monomeric polymers # ######################## save_ZR18 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ZR18 _Name_variant . _Abbreviation_common ZR18 _Molecular_mass 9406.65 _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; MKIISISETPNHNTMKITLS ESREGMTSDTYTKVDDSQPA FINDILKVEGVKSIFHVMDF ISVDKENDANWETVLPKVEA VFELEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 ILE 4 ILE 5 SER 6 ILE 7 SER 8 GLU 9 THR 10 PRO 11 ASN 12 HIS 13 ASN 14 THR 15 MET 16 LYS 17 ILE 18 THR 19 LEU 20 SER 21 GLU 22 SER 23 ARG 24 GLU 25 GLY 26 MET 27 THR 28 SER 29 ASP 30 THR 31 TYR 32 THR 33 LYS 34 VAL 35 ASP 36 ASP 37 SER 38 GLN 39 PRO 40 ALA 41 PHE 42 ILE 43 ASN 44 ASP 45 ILE 46 LEU 47 LYS 48 VAL 49 GLU 50 GLY 51 VAL 52 LYS 53 SER 54 ILE 55 PHE 56 HIS 57 VAL 58 MET 59 ASP 60 PHE 61 ILE 62 SER 63 VAL 64 ASP 65 LYS 66 GLU 67 ASN 68 ASP 69 ALA 70 ASN 71 TRP 72 GLU 73 THR 74 VAL 75 LEU 76 PRO 77 LYS 78 VAL 79 GLU 80 ALA 81 VAL 82 PHE 83 GLU 84 LEU 85 GLU 86 HIS 87 HIS 88 HIS 89 HIS 90 HIS 91 HIS stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $ZR18 "Staphylococcus aureus" 158878 Bacteria Firmicutes Bacillales Staphylococcus Mu50 SAV1430 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 $ZR18 'recombinat technology' "E.coli" Escherichia coli BL21pMgk plasmid PET21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ZR18 1.3 mM "[U-100% 15N; U-5% 13C]" MES 20 mM . NaCl 100 mM . CaCl2 5 mM . DTT 10 mM . NaN3 0.02 % . D2O 5 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ZR18 1.15 mM "[U-100% 15N; U-100% 13C]" MES 20 mM . NaCl 100 mM . CaCl2 5 mM . DTT 10 mM . NaN3 0.02 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_HYPER _Saveframe_category software _Name HYPER _Version 3.2 loop_ _Task "data analysis" stop_ _Details ; In-house developed software for the determination of dihedral angle restraints from NMR data. ; _Citation_label $ref-7 save_ save_TALOS _Saveframe_category software _Name TALOS _Version 2.1 loop_ _Task "data analysis" stop_ _Details ; Determination of torsion angle restraints based on chemical shift data and sequence homology. ; _Citation_label $ref-8 save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task "structure refinement" stop_ _Details ; Structure refinement using torsion angle dynamics. ; _Citation_label $ref-9 save_ save_nmrPipe _Saveframe_category software _Name VNMR6.1C loop_ _Task "data collection" stop_ _Citation_label $ref-1 save_ save_software _Saveframe_category software _Name nmrPipe loop_ _Task "raw spectral data processing" stop_ _Citation_label $ref-2 save_ save_sparky _Saveframe_category software _Name Sparky loop_ _Task "spectral visualization" stop_ _Citation_label $ref-3 save_ save_autoassign _Saveframe_category software _Name autoAssign loop_ _Task "automated backbone assignments" stop_ _Citation_label $ref-4 save_ save_auotStructure _Saveframe_category software _Name AutoStructure loop_ _Task "automated structural determination" stop_ _Citation_label $ref-5 save_ save_SPINS _Saveframe_category software _Name SPINS loop_ _Task "integrated spectral analysus software" stop_ _Citation_label $ref-6 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'UNITY Inova' _Field_strength 500 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'UNITY Inova' _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment_1 _Saveframe_category NMR_applied_experiment _Experiment_name ; NH HSQC HNCO HNCACB HNCOCACB HNCA HNCOCA HCC(CO)NH-TOCSY H(CCCO)NH-TOCSY H COBB H CABB CH HSQC HCCH-COSY 13C EDITED NOESY HBCBCGCDHD AROMATICTOCSY RD ; _Sample_label $sample_1 save_ save_NMR_applied_experiment_2 _Saveframe_category NMR_applied_experiment _Experiment_name ; CH HSQC hetNOE HNHA ; _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.5 n/a temperature 298 0.1 K 'ionic strength' 0.1 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label DSS H 1 "methyl protons" ppm 0.00 internal direct cylindrical external parallel . $ref-2 DSS C 13 "methyl protons" ppm 0.00 external indirect cylindrical external parallel . $ref-2 DSS N 15 "methyl protons" ppm 0.00 external indirect cylindrical external parallel . $ref-2 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_ZR18_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name ZR18 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 MET HA H 3.823 0.02 1 2 1 MET HB2 H 1.956 0.02 2 3 1 MET HB3 H 1.976 0.02 2 4 1 MET HG2 H 2.151 0.02 2 5 1 MET HG3 H 2.036 0.02 2 6 1 MET C C 170.978 0.1 1 7 1 MET CA C 55.193 0.1 1 8 1 MET CB C 34.019 0.1 1 9 1 MET CG C 31.136 0.1 1 10 2 LYS H H 8.560 0.02 1 11 2 LYS HA H 4.620 0.02 1 12 2 LYS HB2 H 1.494 0.02 2 13 2 LYS HB3 H 1.329 0.02 2 14 2 LYS HG2 H 1.384 0.02 2 15 2 LYS HG3 H 1.223 0.02 2 16 2 LYS HD2 H 1.604 0.02 2 17 2 LYS HD3 H 1.651 0.02 2 18 2 LYS HE2 H 2.909 0.02 2 19 2 LYS C C 174.608 0.1 1 20 2 LYS CA C 54.206 0.1 1 21 2 LYS CB C 35.916 0.1 1 22 2 LYS CG C 24.011 0.1 1 23 2 LYS CD C 29.373 0.1 1 24 2 LYS CE C 42.086 0.1 1 25 2 LYS N N 122.783 0.1 1 26 3 ILE H H 8.373 0.02 1 27 3 ILE HA H 3.659 0.02 1 28 3 ILE HB H 1.486 0.02 1 29 3 ILE HG12 H 0.781 0.02 2 30 3 ILE HG13 H 0.060 0.02 2 31 3 ILE HG2 H 0.595 0.02 1 32 3 ILE HD1 H 0.775 0.02 1 33 3 ILE C C 176.569 0.1 1 34 3 ILE CA C 62.565 0.1 1 35 3 ILE CB C 38.792 0.1 1 36 3 ILE CG1 C 27.255 0.1 1 37 3 ILE CG2 C 17.200 0.1 1 38 3 ILE CD1 C 14.332 0.1 1 39 3 ILE N N 120.076 0.1 1 40 4 ILE H H 9.159 0.02 1 41 4 ILE HA H 4.135 0.02 1 42 4 ILE HB H 1.613 0.02 1 43 4 ILE HG12 H 1.164 0.02 2 44 4 ILE HG13 H 1.025 0.02 2 45 4 ILE HG2 H 0.802 0.02 1 46 4 ILE HD1 H 0.640 0.02 1 47 4 ILE C C 176.194 0.1 1 48 4 ILE CA C 60.586 0.1 1 49 4 ILE CB C 37.466 0.1 1 50 4 ILE CG1 C 26.368 0.1 1 51 4 ILE CG2 C 16.570 0.1 1 52 4 ILE CD1 C 10.304 0.1 1 53 4 ILE N N 127.239 0.1 1 54 5 SER H H 7.482 0.02 1 55 5 SER HA H 4.545 0.02 1 56 5 SER HB2 H 3.784 0.02 1 57 5 SER HB3 H 3.784 0.02 1 58 5 SER C C 171.580 0.1 1 59 5 SER CA C 57.655 0.1 1 60 5 SER CB C 65.178 0.1 1 61 5 SER N N 112.465 0.1 1 62 6 ILE H H 8.402 0.02 1 63 6 ILE HA H 4.683 0.02 1 64 6 ILE HB H 1.604 0.02 1 65 6 ILE HG12 H 1.557 0.02 2 66 6 ILE HG13 H 0.890 0.02 2 67 6 ILE HG2 H 0.702 0.02 1 68 6 ILE HD1 H 0.829 0.02 1 69 6 ILE C C 175.289 0.1 1 70 6 ILE CA C 61.373 0.1 1 71 6 ILE CB C 40.612 0.1 1 72 6 ILE CG1 C 28.113 0.1 1 73 6 ILE CG2 C 17.923 0.1 1 74 6 ILE CD1 C 13.730 0.1 1 75 6 ILE N N 122.071 0.1 1 76 7 SER H H 9.201 0.02 1 77 7 SER HA H 4.814 0.02 1 78 7 SER HB2 H 3.622 0.02 2 79 7 SER HB3 H 3.744 0.02 2 80 7 SER C C 172.681 0.1 1 81 7 SER CA C 56.896 0.1 1 82 7 SER CB C 66.053 0.1 1 83 7 SER N N 121.348 0.1 1 84 8 GLU H H 8.542 0.02 1 85 8 GLU HA H 4.669 0.02 1 86 8 GLU HB2 H 2.113 0.02 2 87 8 GLU HB3 H 1.938 0.02 2 88 8 GLU HG2 H 2.241 0.02 1 89 8 GLU HG3 H 2.241 0.02 1 90 8 GLU C C 176.388 0.1 1 91 8 GLU CA C 56.702 0.1 1 92 8 GLU CB C 30.736 0.1 1 93 8 GLU CG C 36.787 0.1 1 94 8 GLU N N 123.371 0.1 1 95 9 THR H H 8.663 0.02 1 96 9 THR HA H 4.958 0.02 1 97 9 THR HB H 4.516 0.02 1 98 9 THR HG2 H 1.108 0.02 1 99 9 THR CA C 60.316 0.1 1 100 9 THR CB C 69.478 0.1 1 101 9 THR CG2 C 21.130 0.1 1 102 9 THR N N 112.855 0.1 1 103 10 PRO HA H 4.376 0.02 1 104 10 PRO HB2 H 2.465 0.02 2 105 10 PRO HB3 H 1.842 0.02 2 106 10 PRO HG2 H 2.072 0.02 2 107 10 PRO HG3 H 1.915 0.02 2 108 10 PRO HD2 H 3.839 0.02 2 109 10 PRO HD3 H 3.643 0.02 2 110 10 PRO C C 176.126 0.1 1 111 10 PRO CA C 64.454 0.1 1 112 10 PRO CB C 32.008 0.1 1 113 10 PRO CG C 27.971 0.1 1 114 10 PRO CD C 51.341 0.1 1 115 11 ASN H H 7.621 0.02 1 116 11 ASN HA H 4.933 0.02 1 117 11 ASN HB2 H 2.860 0.02 2 118 11 ASN HB3 H 2.663 0.02 2 119 11 ASN HD21 H 7.634 0.02 1 120 11 ASN HD22 H 6.983 0.02 1 121 11 ASN CA C 51.559 0.1 1 122 11 ASN CB C 39.809 0.1 1 123 11 ASN N N 114.720 0.1 1 124 11 ASN ND2 N 113.599 0.1 1 125 12 HIS HA H 4.702 0.02 1 126 12 HIS HB2 H 3.491 0.02 2 127 12 HIS HB3 H 3.409 0.02 2 128 12 HIS HD2 H 7.311 0.02 1 129 12 HIS C C 175.663 0.1 1 130 12 HIS CA C 58.463 0.1 1 131 12 HIS CB C 28.533 0.1 1 132 12 HIS CD2 C 120.513 0.1 1 133 13 ASN H H 8.511 0.02 1 134 13 ASN HA H 5.018 0.02 1 135 13 ASN HB2 H 2.723 0.02 2 136 13 ASN HB3 H 3.330 0.02 2 137 13 ASN HD21 H 7.375 0.02 1 138 13 ASN HD22 H 7.222 0.02 1 139 13 ASN C C 174.367 0.1 1 140 13 ASN CA C 53.890 0.1 1 141 13 ASN CB C 38.854 0.1 1 142 13 ASN N N 115.359 0.1 1 143 13 ASN ND2 N 113.227 0.1 1 144 14 THR H H 8.234 0.02 1 145 14 THR HA H 5.980 0.02 1 146 14 THR HB H 3.824 0.02 1 147 14 THR HG2 H 1.213 0.02 1 148 14 THR C C 174.278 0.1 1 149 14 THR CA C 62.729 0.1 1 150 14 THR CB C 71.595 0.1 1 151 14 THR CG2 C 22.584 0.1 1 152 14 THR N N 117.676 0.1 1 153 15 MET H H 8.994 0.02 1 154 15 MET HA H 4.868 0.02 1 155 15 MET HB2 H 1.282 0.02 2 156 15 MET HB3 H 0.912 0.02 2 157 15 MET HG2 H 1.282 0.02 2 158 15 MET HG3 H 1.252 0.02 2 159 15 MET HE H 1.149 0.02 1 160 15 MET C C 173.748 0.1 1 161 15 MET CA C 53.076 0.1 1 162 15 MET CB C 34.692 0.1 1 163 15 MET CG C 31.698 0.1 1 164 15 MET CE C 15.886 0.1 1 165 15 MET N N 127.785 0.1 1 166 16 LYS H H 8.740 0.02 1 167 16 LYS HA H 5.017 0.02 1 168 16 LYS HB2 H 1.347 0.02 2 169 16 LYS HB3 H 1.672 0.02 2 170 16 LYS HG2 H 1.058 0.02 2 171 16 LYS HG3 H 0.877 0.02 2 172 16 LYS HD2 H 1.087 0.02 1 173 16 LYS HD3 H 1.087 0.02 1 174 16 LYS HE2 H 2.033 0.02 2 175 16 LYS HE3 H 1.431 0.02 2 176 16 LYS C C 175.183 0.1 1 177 16 LYS CA C 55.840 0.1 1 178 16 LYS CB C 34.524 0.1 1 179 16 LYS CG C 25.371 0.1 1 180 16 LYS CD C 29.625 0.1 1 181 16 LYS CE C 41.036 0.1 1 182 16 LYS N N 125.158 0.1 1 183 17 ILE H H 9.821 0.02 1 184 17 ILE HA H 4.738 0.02 1 185 17 ILE HB H 2.089 0.02 1 186 17 ILE HG12 H 0.993 0.02 2 187 17 ILE HG13 H 1.552 0.02 2 188 17 ILE HG2 H 0.706 0.02 1 189 17 ILE HD1 H 0.796 0.02 1 190 17 ILE C C 175.153 0.1 1 191 17 ILE CA C 60.903 0.1 1 192 17 ILE CB C 39.202 0.1 1 193 17 ILE CG1 C 27.425 0.1 1 194 17 ILE CG2 C 18.505 0.1 1 195 17 ILE CD1 C 13.630 0.1 1 196 17 ILE N N 131.726 0.1 1 197 18 THR H H 9.005 0.02 1 198 18 THR HA H 4.707 0.02 1 199 18 THR HB H 4.056 0.02 1 200 18 THR HG2 H 1.303 0.02 1 201 18 THR C C 174.158 0.1 1 202 18 THR CA C 63.777 0.1 1 203 18 THR CB C 68.945 0.1 1 204 18 THR CG2 C 21.426 0.1 1 205 18 THR N N 124.752 0.1 1 206 19 LEU H H 9.640 0.02 1 207 19 LEU HA H 5.008 0.02 1 208 19 LEU HB2 H 1.870 0.02 2 209 19 LEU HB3 H 1.622 0.02 2 210 19 LEU HG H 1.816 0.02 1 211 19 LEU HD1 H 0.871 0.02 1 212 19 LEU HD2 H 0.339 0.02 1 213 19 LEU C C 177.145 0.1 1 214 19 LEU CA C 53.302 0.1 1 215 19 LEU CB C 45.236 0.1 1 216 19 LEU CG C 27.274 0.1 1 217 19 LEU CD1 C 25.636 0.1 1 218 19 LEU CD2 C 23.644 0.1 1 219 19 LEU N N 128.781 0.1 1 220 20 SER H H 8.121 0.02 1 221 20 SER HA H 4.033 0.02 1 222 20 SER HB2 H 4.268 0.02 2 223 20 SER HB3 H 3.584 0.02 2 224 20 SER C C 173.483 0.1 1 225 20 SER CA C 59.557 0.1 1 226 20 SER CB C 63.159 0.1 1 227 20 SER N N 110.268 0.1 1 228 21 GLU H H 6.961 0.02 1 229 21 GLU HA H 4.734 0.02 1 230 21 GLU HB2 H 1.735 0.02 2 231 21 GLU HB3 H 2.082 0.02 2 232 21 GLU HG2 H 2.227 0.02 2 233 21 GLU HG3 H 2.265 0.02 2 234 21 GLU C C 174.805 0.1 1 235 21 GLU CA C 54.655 0.1 1 236 21 GLU CB C 33.366 0.1 1 237 21 GLU CG C 36.076 0.1 1 238 21 GLU N N 118.393 0.1 1 239 22 SER H H 8.623 0.02 1 240 22 SER HA H 4.670 0.02 1 241 22 SER HB2 H 3.678 0.02 2 242 22 SER HB3 H 3.679 0.02 2 243 22 SER C C 175.260 0.1 1 244 22 SER CA C 57.137 0.1 1 245 22 SER CB C 65.168 0.1 1 246 22 SER N N 115.935 0.1 1 247 23 ARG H H 8.191 0.02 1 248 23 ARG HA H 4.188 0.02 1 249 23 ARG HB2 H 1.625 0.02 2 250 23 ARG HB3 H 1.804 0.02 2 251 23 ARG HG2 H 1.535 0.02 2 252 23 ARG HG3 H 1.282 0.02 2 253 23 ARG HD2 H 2.422 0.02 2 254 23 ARG HD3 H 2.421 0.02 2 255 23 ARG C C 176.502 0.1 1 256 23 ARG CA C 56.683 0.1 1 257 23 ARG CB C 31.369 0.1 1 258 23 ARG CG C 27.264 0.1 1 259 23 ARG CD C 41.989 0.1 1 260 23 ARG N N 123.783 0.1 1 261 24 GLU H H 8.661 0.02 1 262 24 GLU HA H 4.203 0.02 1 263 24 GLU HB2 H 2.084 0.02 2 264 24 GLU HB3 H 1.987 0.02 2 265 24 GLU HG2 H 2.269 0.02 1 266 24 GLU HG3 H 2.269 0.02 1 267 24 GLU C C 177.273 0.1 1 268 24 GLU CA C 56.863 0.1 1 269 24 GLU CB C 29.913 0.1 1 270 24 GLU CG C 36.206 0.1 1 271 24 GLU N N 122.151 0.1 1 272 25 GLY H H 8.463 0.02 1 273 25 GLY HA2 H 3.981 0.02 2 274 25 GLY HA3 H 3.989 0.02 2 275 25 GLY C C 174.562 0.1 1 276 25 GLY CA C 45.348 0.1 1 277 25 GLY N N 111.861 0.1 1 278 26 MET H H 8.661 0.02 1 279 26 MET HA H 4.681 0.02 1 280 26 MET HB2 H 2.272 0.02 2 281 26 MET HB3 H 1.913 0.02 2 282 26 MET HG2 H 2.646 0.02 2 283 26 MET HG3 H 2.621 0.02 2 284 26 MET HE H 1.723 0.02 1 285 26 MET C C 176.411 0.1 1 286 26 MET CA C 54.635 0.1 1 287 26 MET CB C 32.103 0.1 1 288 26 MET CG C 32.262 0.1 1 289 26 MET CE C 17.385 0.1 1 290 26 MET N N 118.985 0.1 1 291 27 THR H H 7.601 0.02 1 292 27 THR HA H 4.276 0.02 1 293 27 THR HB H 4.234 0.02 1 294 27 THR HG2 H 1.233 0.02 1 295 27 THR C C 173.646 0.1 1 296 27 THR CA C 62.137 0.1 1 297 27 THR CB C 70.256 0.1 1 298 27 THR CG2 C 21.838 0.1 1 299 27 THR N N 112.356 0.1 1 300 28 SER H H 8.370 0.02 1 301 28 SER HA H 4.937 0.02 1 302 28 SER HB2 H 3.473 0.02 2 303 28 SER HB3 H 3.530 0.02 2 304 28 SER C C 172.911 0.1 1 305 28 SER CA C 56.309 0.1 1 306 28 SER CB C 67.031 0.1 1 307 28 SER N N 116.874 0.1 1 308 29 ASP H H 7.885 0.02 1 309 29 ASP HA H 4.823 0.02 1 310 29 ASP HB2 H 1.969 0.02 2 311 29 ASP HB3 H 1.723 0.02 2 312 29 ASP C C 173.762 0.1 1 313 29 ASP CA C 54.208 0.1 1 314 29 ASP CB C 47.234 0.1 1 315 29 ASP N N 117.074 0.1 1 316 30 THR H H 8.189 0.02 1 317 30 THR HA H 5.123 0.02 1 318 30 THR HB H 3.917 0.02 1 319 30 THR HG2 H 1.145 0.02 1 320 30 THR C C 173.612 0.1 1 321 30 THR CA C 61.941 0.1 1 322 30 THR CB C 70.143 0.1 1 323 30 THR CG2 C 21.130 0.1 1 324 30 THR N N 115.249 0.1 1 325 31 TYR H H 9.791 0.02 1 326 31 TYR HA H 5.153 0.02 1 327 31 TYR HB2 H 2.881 0.02 2 328 31 TYR HB3 H 2.635 0.02 2 329 31 TYR HD1 H 6.928 0.02 1 330 31 TYR HE1 H 6.727 0.02 1 331 31 TYR HD2 H 6.928 0.02 1 332 31 TYR HE2 H 6.727 0.02 1 333 31 TYR C C 175.531 0.1 1 334 31 TYR CA C 55.813 0.1 1 335 31 TYR CB C 41.157 0.1 1 336 31 TYR CD1 C 133.633 0.1 1 337 31 TYR CE1 C 117.584 0.1 1 338 31 TYR CD2 C 133.633 0.1 1 339 31 TYR CE2 C 117.584 0.1 1 340 31 TYR N N 127.894 0.1 1 341 32 THR H H 9.143 0.02 1 342 32 THR HA H 4.593 0.02 1 343 32 THR HB H 4.460 0.02 1 344 32 THR HG2 H 1.179 0.02 1 345 32 THR C C 173.565 0.1 1 346 32 THR CA C 61.611 0.1 1 347 32 THR CB C 71.109 0.1 1 348 32 THR CG2 C 22.032 0.1 1 349 32 THR N N 111.101 0.1 1 350 33 LYS H H 8.351 0.02 1 351 33 LYS HA H 4.717 0.02 1 352 33 LYS HB2 H 1.657 0.02 2 353 33 LYS HB3 H 1.337 0.02 2 354 33 LYS HG2 H 1.514 0.02 2 355 33 LYS HD2 H 1.677 0.02 2 356 33 LYS HD3 H 1.775 0.02 2 357 33 LYS HE2 H 2.966 0.02 2 358 33 LYS C C 174.595 0.1 1 359 33 LYS CA C 54.424 0.1 1 360 33 LYS CB C 35.335 0.1 1 361 33 LYS CG C 23.313 0.1 1 362 33 LYS CD C 29.126 0.1 1 363 33 LYS CE C 42.253 0.1 1 364 33 LYS N N 122.475 0.1 1 365 34 VAL H H 8.480 0.02 1 366 34 VAL HA H 3.618 0.02 1 367 34 VAL HB H 1.799 0.02 1 368 34 VAL HG1 H 0.714 0.02 1 369 34 VAL HG2 H 0.914 0.02 1 370 34 VAL C C 175.796 0.1 1 371 34 VAL CA C 63.644 0.1 1 372 34 VAL CB C 31.891 0.1 1 373 34 VAL CG1 C 21.249 0.1 1 374 34 VAL CG2 C 22.395 0.1 1 375 34 VAL N N 122.663 0.1 1 376 35 ASP H H 7.714 0.02 1 377 35 ASP HA H 4.705 0.02 1 378 35 ASP HB2 H 2.535 0.02 2 379 35 ASP HB3 H 2.194 0.02 2 380 35 ASP C C 176.718 0.1 1 381 35 ASP CA C 54.310 0.1 1 382 35 ASP CB C 46.385 0.1 1 383 35 ASP N N 125.352 0.1 1 384 36 ASP H H 9.090 0.02 1 385 36 ASP HA H 4.341 0.02 1 386 36 ASP HB2 H 2.686 0.02 2 387 36 ASP HB3 H 2.684 0.02 2 388 36 ASP C C 176.050 0.1 1 389 36 ASP CA C 57.092 0.1 1 390 36 ASP CB C 40.630 0.1 1 391 36 ASP N N 128.363 0.1 1 392 37 SER H H 8.950 0.02 1 393 37 SER HA H 4.370 0.02 1 394 37 SER HB2 H 3.945 0.02 2 395 37 SER HB3 H 4.008 0.02 2 396 37 SER C C 174.959 0.1 1 397 37 SER CA C 59.738 0.1 1 398 37 SER CB C 63.838 0.1 1 399 37 SER N N 114.863 0.1 1 400 38 GLN H H 7.631 0.02 1 401 38 GLN HA H 4.519 0.02 1 402 38 GLN HB2 H 2.012 0.02 2 403 38 GLN HB3 H 1.311 0.02 2 404 38 GLN HG2 H 2.390 0.02 2 405 38 GLN HG3 H 2.398 0.02 2 406 38 GLN HE21 H 7.284 0.02 1 407 38 GLN HE22 H 8.204 0.02 1 408 38 GLN CA C 53.582 0.1 1 409 38 GLN CB C 26.372 0.1 1 410 38 GLN CG C 35.863 0.1 1 411 38 GLN N N 121.850 0.1 1 412 38 GLN NE2 N 112.222 0.1 1 413 39 PRO HA H 4.310 0.02 1 414 39 PRO HB2 H 2.474 0.02 2 415 39 PRO HB3 H 1.134 0.02 2 416 39 PRO HG2 H 2.051 0.02 2 417 39 PRO HG3 H 1.956 0.02 2 418 39 PRO HD2 H 3.895 0.02 2 419 39 PRO HD3 H 2.667 0.02 2 420 39 PRO C C 177.152 0.1 1 421 39 PRO CA C 62.492 0.1 1 422 39 PRO CB C 32.913 0.1 1 423 39 PRO CG C 27.862 0.1 1 424 39 PRO CD C 50.001 0.1 1 425 40 ALA H H 8.729 0.02 1 426 40 ALA HA H 3.972 0.02 1 427 40 ALA HB H 1.426 0.02 1 428 40 ALA C C 179.843 0.1 1 429 40 ALA CA C 56.013 0.1 1 430 40 ALA CB C 17.680 0.1 1 431 40 ALA N N 127.083 0.1 1 432 41 PHE H H 8.059 0.02 1 433 41 PHE HA H 4.129 0.02 1 434 41 PHE HB2 H 2.491 0.02 2 435 41 PHE HB3 H 2.847 0.02 2 436 41 PHE HD1 H 7.092 0.02 1 437 41 PHE HD2 H 7.092 0.02 1 438 41 PHE HE1 H 6.749 0.02 1 439 41 PHE HE2 H 6.749 0.02 1 440 41 PHE HZ H 7.108 0.02 1 441 41 PHE C C 175.662 0.1 1 442 41 PHE CA C 59.819 0.1 1 443 41 PHE CB C 36.834 0.1 1 444 41 PHE CD1 C 132.191 0.1 1 445 41 PHE CD2 C 132.191 0.1 1 446 41 PHE CE1 C 128.727 0.1 1 447 41 PHE CE2 C 128.727 0.1 1 448 41 PHE CZ C 131.398 0.1 1 449 41 PHE N N 112.471 0.1 1 450 42 ILE H H 5.614 0.02 1 451 42 ILE HA H 3.098 0.02 1 452 42 ILE HB H 1.563 0.02 1 453 42 ILE HG12 H 0.310 0.02 2 454 42 ILE HG13 H -0.078 0.02 2 455 42 ILE HG2 H -0.131 0.02 1 456 42 ILE HD1 H 0.166 0.02 1 457 42 ILE C C 177.110 0.1 1 458 42 ILE CA C 59.822 0.1 1 459 42 ILE CB C 34.539 0.1 1 460 42 ILE CG1 C 24.886 0.1 1 461 42 ILE CG2 C 16.343 0.1 1 462 42 ILE CD1 C 9.941 0.1 1 463 42 ILE N N 120.594 0.1 1 464 43 ASN H H 7.082 0.02 1 465 43 ASN HA H 4.223 0.02 1 466 43 ASN HB2 H 2.484 0.02 2 467 43 ASN HB3 H 2.761 0.02 2 468 43 ASN HD21 H 7.386 0.02 1 469 43 ASN HD22 H 6.898 0.02 1 470 43 ASN C C 176.972 0.1 1 471 43 ASN CA C 55.562 0.1 1 472 43 ASN CB C 37.808 0.1 1 473 43 ASN N N 117.481 0.1 1 474 43 ASN ND2 N 114.020 0.1 1 475 44 ASP H H 8.379 0.02 1 476 44 ASP HA H 4.247 0.02 1 477 44 ASP HB2 H 2.500 0.02 2 478 44 ASP HB3 H 2.567 0.02 2 479 44 ASP C C 179.368 0.1 1 480 44 ASP CA C 57.538 0.1 1 481 44 ASP CB C 40.670 0.1 1 482 44 ASP N N 117.588 0.1 1 483 45 ILE H H 7.604 0.02 1 484 45 ILE HA H 3.687 0.02 1 485 45 ILE HB H 1.872 0.02 1 486 45 ILE HG12 H 2.358 0.02 2 487 45 ILE HG13 H 0.845 0.02 2 488 45 ILE HG2 H 0.974 0.02 1 489 45 ILE HD1 H 0.941 0.02 1 490 45 ILE C C 177.480 0.1 1 491 45 ILE CA C 65.907 0.1 1 492 45 ILE CB C 37.886 0.1 1 493 45 ILE CG1 C 30.284 0.1 1 494 45 ILE CG2 C 19.491 0.1 1 495 45 ILE CD1 C 14.733 0.1 1 496 45 ILE N N 121.473 0.1 1 497 46 LEU H H 7.863 0.02 1 498 46 LEU HA H 3.833 0.02 1 499 46 LEU HB2 H 1.838 0.02 2 500 46 LEU HB3 H 1.215 0.02 2 501 46 LEU HG H 1.632 0.02 1 502 46 LEU HD1 H 0.454 0.02 1 503 46 LEU HD2 H 0.550 0.02 1 504 46 LEU C C 178.165 0.1 1 505 46 LEU CA C 57.080 0.1 1 506 46 LEU CB C 41.967 0.1 1 507 46 LEU CG C 26.699 0.1 1 508 46 LEU CD1 C 27.035 0.1 1 509 46 LEU CD2 C 22.131 0.1 1 510 46 LEU N N 118.055 0.1 1 511 47 LYS H H 7.161 0.02 1 512 47 LYS HA H 4.044 0.02 1 513 47 LYS HB2 H 1.987 0.02 2 514 47 LYS HB3 H 1.732 0.02 2 515 47 LYS HG2 H 1.725 0.02 2 516 47 LYS HG3 H 1.357 0.02 2 517 47 LYS HD2 H 1.581 0.02 2 518 47 LYS HD3 H 1.709 0.02 2 519 47 LYS HE2 H 2.803 0.02 2 520 47 LYS HE3 H 2.792 0.02 2 521 47 LYS C C 177.017 0.1 1 522 47 LYS CA C 57.174 0.1 1 523 47 LYS CB C 33.031 0.1 1 524 47 LYS CG C 25.683 0.1 1 525 47 LYS CD C 29.714 0.1 1 526 47 LYS CE C 42.290 0.1 1 527 47 LYS N N 116.384 0.1 1 528 48 VAL H H 7.791 0.02 1 529 48 VAL HA H 3.626 0.02 1 530 48 VAL HB H 2.524 0.02 1 531 48 VAL HG1 H 1.011 0.02 1 532 48 VAL HG2 H 0.994 0.02 1 533 48 VAL C C 176.014 0.1 1 534 48 VAL CA C 63.747 0.1 1 535 48 VAL CB C 30.987 0.1 1 536 48 VAL CG1 C 22.915 0.1 1 537 48 VAL CG2 C 22.383 0.1 1 538 48 VAL N N 124.655 0.1 1 539 49 GLU H H 8.569 0.02 1 540 49 GLU HA H 3.941 0.02 1 541 49 GLU HB2 H 1.996 0.02 2 542 49 GLU HB3 H 1.911 0.02 2 543 49 GLU HG2 H 2.253 0.02 1 544 49 GLU HG3 H 2.253 0.02 1 545 49 GLU C C 176.461 0.1 1 546 49 GLU CA C 58.393 0.1 1 547 49 GLU CB C 29.169 0.1 1 548 49 GLU CG C 36.101 0.1 1 549 49 GLU N N 130.358 0.1 1 550 50 GLY H H 8.768 0.02 1 551 50 GLY HA2 H 4.185 0.02 2 552 50 GLY HA3 H 3.384 0.02 2 553 50 GLY C C 173.991 0.1 1 554 50 GLY CA C 44.705 0.1 1 555 50 GLY N N 114.068 0.1 1 556 51 VAL H H 7.751 0.02 1 557 51 VAL HA H 3.768 0.02 1 558 51 VAL HB H 2.306 0.02 1 559 51 VAL HG1 H 0.806 0.02 1 560 51 VAL HG2 H 0.754 0.02 1 561 51 VAL C C 175.262 0.1 1 562 51 VAL CA C 64.610 0.1 1 563 51 VAL CB C 31.534 0.1 1 564 51 VAL CG1 C 21.719 0.1 1 565 51 VAL CG2 C 22.636 0.1 1 566 51 VAL N N 120.498 0.1 1 567 52 LYS H H 9.379 0.02 1 568 52 LYS HA H 4.481 0.02 1 569 52 LYS HB2 H 1.512 0.02 2 570 52 LYS HB3 H 1.341 0.02 2 571 52 LYS HG2 H 1.434 0.02 2 572 52 LYS HG3 H 1.238 0.02 2 573 52 LYS HD2 H 1.666 0.02 2 574 52 LYS HE2 H 2.993 0.02 2 575 52 LYS C C 175.385 0.1 1 576 52 LYS CA C 57.163 0.1 1 577 52 LYS CB C 35.786 0.1 1 578 52 LYS CG C 24.515 0.1 1 579 52 LYS CD C 29.438 0.1 1 580 52 LYS CE C 41.825 0.1 1 581 52 LYS N N 129.475 0.1 1 582 53 SER H H 7.655 0.02 1 583 53 SER HA H 4.903 0.02 1 584 53 SER HB2 H 3.881 0.02 2 585 53 SER HB3 H 3.767 0.02 2 586 53 SER C C 172.396 0.1 1 587 53 SER CA C 57.730 0.1 1 588 53 SER CB C 64.653 0.1 1 589 53 SER N N 108.885 0.1 1 590 54 ILE H H 8.783 0.02 1 591 54 ILE HA H 5.054 0.02 1 592 54 ILE HB H 1.846 0.02 1 593 54 ILE HG12 H 1.660 0.02 2 594 54 ILE HG13 H 1.062 0.02 2 595 54 ILE HG2 H 1.021 0.02 1 596 54 ILE HD1 H 0.886 0.02 1 597 54 ILE C C 173.244 0.1 1 598 54 ILE CA C 60.602 0.1 1 599 54 ILE CB C 44.277 0.1 1 600 54 ILE CG1 C 27.818 0.1 1 601 54 ILE CG2 C 18.616 0.1 1 602 54 ILE CD1 C 18.297 0.1 1 603 54 ILE N N 119.458 0.1 1 604 55 PHE H H 9.142 0.02 1 605 55 PHE HA H 5.598 0.02 1 606 55 PHE HB2 H 3.256 0.02 2 607 55 PHE HB3 H 3.159 0.02 2 608 55 PHE HD1 H 7.333 0.02 1 609 55 PHE HD2 H 7.333 0.02 1 610 55 PHE HE1 H 7.264 0.02 1 611 55 PHE HE2 H 7.264 0.02 1 612 55 PHE HZ H 6.775 0.02 1 613 55 PHE C C 173.761 0.1 1 614 55 PHE CA C 55.938 0.1 1 615 55 PHE CB C 41.641 0.1 1 616 55 PHE CD1 C 131.916 0.1 1 617 55 PHE CD2 C 131.916 0.1 1 618 55 PHE CE1 C 131.172 0.1 1 619 55 PHE CE2 C 131.172 0.1 1 620 55 PHE CZ C 130.724 0.1 1 621 55 PHE N N 129.664 0.1 1 622 56 HIS H H 8.824 0.02 1 623 56 HIS HA H 5.531 0.02 1 624 56 HIS HB2 H 3.239 0.02 2 625 56 HIS HB3 H 2.670 0.02 2 626 56 HIS HD2 H 7.256 0.02 1 627 56 HIS C C 172.379 0.1 1 628 56 HIS CA C 52.836 0.1 1 629 56 HIS CB C 37.218 0.1 1 630 56 HIS CD2 C 118.543 0.1 1 631 56 HIS N N 129.160 0.1 1 632 57 VAL H H 8.072 0.02 1 633 57 VAL HA H 3.774 0.02 1 634 57 VAL HB H 1.217 0.02 1 635 57 VAL HG1 H 0.278 0.02 1 636 57 VAL HG2 H 0.787 0.02 1 637 57 VAL C C 169.848 0.1 1 638 57 VAL CA C 60.176 0.1 1 639 57 VAL CB C 34.140 0.1 1 640 57 VAL CG1 C 21.368 0.1 1 641 57 VAL CG2 C 22.132 0.1 1 642 57 VAL N N 127.671 0.1 1 643 58 MET H H 9.140 0.02 1 644 58 MET HA H 3.804 0.02 1 645 58 MET HB2 H 2.136 0.02 2 646 58 MET HB3 H 2.212 0.02 2 647 58 MET HG2 H 2.666 0.02 2 648 58 MET HG3 H 2.668 0.02 2 649 58 MET C C 175.156 0.1 1 650 58 MET CA C 57.730 0.1 1 651 58 MET CB C 31.555 0.1 1 652 58 MET CG C 32.834 0.1 1 653 58 MET N N 119.988 0.1 1 654 59 ASP H H 8.751 0.02 1 655 59 ASP HA H 4.938 0.02 1 656 59 ASP HB2 H 2.431 0.02 2 657 59 ASP HB3 H 3.354 0.02 2 658 59 ASP C C 174.038 0.1 1 659 59 ASP CA C 52.397 0.1 1 660 59 ASP CB C 39.908 0.1 1 661 59 ASP N N 122.637 0.1 1 662 60 PHE H H 8.971 0.02 1 663 60 PHE HA H 5.885 0.02 1 664 60 PHE HB2 H 2.981 0.02 2 665 60 PHE HB3 H 2.938 0.02 2 666 60 PHE HD1 H 7.217 0.02 1 667 60 PHE HD2 H 7.217 0.02 1 668 60 PHE HE1 H 7.320 0.02 1 669 60 PHE HE2 H 7.320 0.02 1 670 60 PHE HZ H 7.181 0.02 2 671 60 PHE C C 173.686 0.1 1 672 60 PHE CA C 56.469 0.1 1 673 60 PHE CB C 42.851 0.1 1 674 60 PHE CD1 C 133.198 0.1 1 675 60 PHE CD2 C 133.198 0.1 1 676 60 PHE CE1 C 130.678 0.1 1 677 60 PHE CE2 C 130.678 0.1 1 678 60 PHE CZ C 129.380 0.1 1 679 60 PHE N N 115.459 0.1 1 680 61 ILE H H 8.965 0.02 1 681 61 ILE HA H 5.780 0.02 1 682 61 ILE HB H 1.766 0.02 1 683 61 ILE HG12 H 2.033 0.02 2 684 61 ILE HG13 H 1.270 0.02 2 685 61 ILE HG2 H 0.792 0.02 1 686 61 ILE HD1 H 0.923 0.02 1 687 61 ILE C C 175.675 0.1 1 688 61 ILE CA C 58.280 0.1 1 689 61 ILE CB C 41.093 0.1 1 690 61 ILE CG1 C 25.725 0.1 1 691 61 ILE CG2 C 18.323 0.1 1 692 61 ILE CD1 C 14.183 0.1 1 693 61 ILE N N 109.286 0.1 1 694 62 SER H H 9.952 0.02 1 695 62 SER HA H 5.645 0.02 1 696 62 SER HB2 H 4.036 0.02 1 697 62 SER HB3 H 4.036 0.02 1 698 62 SER C C 175.117 0.1 1 699 62 SER CA C 56.894 0.1 1 700 62 SER CB C 64.262 0.1 1 701 62 SER N N 121.046 0.1 1 702 63 VAL H H 9.529 0.02 1 703 63 VAL HA H 4.699 0.02 1 704 63 VAL HB H 2.243 0.02 1 705 63 VAL HG1 H 1.170 0.02 1 706 63 VAL HG2 H 1.139 0.02 1 707 63 VAL C C 173.893 0.1 1 708 63 VAL CA C 61.707 0.1 1 709 63 VAL CB C 34.447 0.1 1 710 63 VAL CG1 C 22.012 0.1 1 711 63 VAL CG2 C 22.190 0.1 1 712 63 VAL N N 129.348 0.1 1 713 64 ASP H H 9.093 0.02 1 714 64 ASP HA H 6.215 0.02 1 715 64 ASP HB2 H 2.429 0.02 2 716 64 ASP HB3 H 2.828 0.02 2 717 64 ASP C C 176.649 0.1 1 718 64 ASP CA C 52.125 0.1 1 719 64 ASP CB C 41.773 0.1 1 720 64 ASP N N 127.869 0.1 1 721 65 LYS H H 9.071 0.02 1 722 65 LYS HA H 5.210 0.02 1 723 65 LYS HB2 H 1.118 0.02 2 724 65 LYS HB3 H 0.449 0.02 2 725 65 LYS HG2 H 0.968 0.02 2 726 65 LYS HG3 H 0.746 0.02 2 727 65 LYS HD2 H 0.173 0.02 2 728 65 LYS HD3 H -1.016 0.02 2 729 65 LYS HE2 H 2.639 0.02 2 730 65 LYS HE3 H 2.643 0.02 2 731 65 LYS C C 175.936 0.1 1 732 65 LYS CA C 52.981 0.1 1 733 65 LYS CB C 34.777 0.1 1 734 65 LYS CG C 22.321 0.1 1 735 65 LYS CD C 28.363 0.1 1 736 65 LYS CE C 42.792 0.1 1 737 65 LYS N N 120.964 0.1 1 738 66 GLU H H 8.282 0.02 1 739 66 GLU HA H 4.143 0.02 1 740 66 GLU HB2 H 2.186 0.02 2 741 66 GLU HB3 H 1.609 0.02 2 742 66 GLU HG2 H 2.300 0.02 2 743 66 GLU HG3 H 2.051 0.02 2 744 66 GLU C C 178.756 0.1 1 745 66 GLU CA C 55.751 0.1 1 746 66 GLU CB C 30.121 0.1 1 747 66 GLU CG C 35.198 0.1 1 748 66 GLU N N 118.741 0.1 1 749 67 ASN H H 9.071 0.02 1 750 67 ASN HA H 4.385 0.02 1 751 67 ASN HB2 H 2.780 0.02 2 752 67 ASN HB3 H 2.778 0.02 2 753 67 ASN HD21 H 7.719 0.02 1 754 67 ASN HD22 H 6.991 0.02 1 755 67 ASN C C 176.421 0.1 1 756 67 ASN CA C 56.903 0.1 1 757 67 ASN CB C 39.018 0.1 1 758 67 ASN N N 122.060 0.1 1 759 67 ASN ND2 N 114.356 0.1 1 760 68 ASP H H 8.322 0.02 1 761 68 ASP HA H 4.527 0.02 1 762 68 ASP HB2 H 2.660 0.02 2 763 68 ASP HB3 H 2.672 0.02 2 764 68 ASP C C 176.143 0.1 1 765 68 ASP CA C 53.915 0.1 1 766 68 ASP CB C 40.124 0.1 1 767 68 ASP N N 112.268 0.1 1 768 69 ALA H H 7.131 0.02 1 769 69 ALA HA H 4.433 0.02 1 770 69 ALA HB H 1.282 0.02 1 771 69 ALA C C 175.954 0.1 1 772 69 ALA CA C 51.014 0.1 1 773 69 ALA CB C 20.183 0.1 1 774 69 ALA N N 122.269 0.1 1 775 70 ASN H H 9.052 0.02 1 776 70 ASN HA H 5.067 0.02 1 777 70 ASN HB2 H 2.861 0.02 2 778 70 ASN HB3 H 2.952 0.02 2 779 70 ASN HD21 H 7.759 0.02 1 780 70 ASN HD22 H 7.019 0.02 1 781 70 ASN C C 176.728 0.1 1 782 70 ASN CA C 51.256 0.1 1 783 70 ASN CB C 41.143 0.1 1 784 70 ASN N N 118.796 0.1 1 785 70 ASN ND2 N 114.632 0.1 1 786 71 TRP H H 9.490 0.02 1 787 71 TRP HA H 4.647 0.02 1 788 71 TRP HB2 H 3.356 0.02 2 789 71 TRP HB3 H 3.273 0.02 2 790 71 TRP HD1 H 7.431 0.02 1 791 71 TRP HE1 H 9.956 0.02 1 792 71 TRP HZ2 H 7.494 0.02 1 793 71 TRP HH2 H 7.224 0.02 1 794 71 TRP HZ3 H 6.690 0.02 1 795 71 TRP HE3 H 7.477 0.02 1 796 71 TRP CZ2 C 115.95 0.1 1 797 71 TRP CH2 C 125.27 0.1 1 798 71 TRP CZ3 C 120.358 0.1 1 799 71 TRP CE3 C 120.27 0.1 1 800 71 TRP C C 177.891 0.1 1 801 71 TRP CA C 60.624 0.1 1 802 71 TRP CB C 30.141 0.1 1 803 71 TRP CD1 C 128.442 0.1 1 804 71 TRP N N 125.989 0.1 1 805 71 TRP NE1 N 127.607 0.1 1 806 72 GLU H H 9.323 0.02 1 807 72 GLU HA H 4.171 0.02 1 808 72 GLU HB2 H 2.135 0.02 2 809 72 GLU HB3 H 2.058 0.02 2 810 72 GLU HG2 H 2.416 0.02 1 811 72 GLU HG3 H 2.416 0.02 1 812 72 GLU C C 177.775 0.1 1 813 72 GLU CA C 59.758 0.1 1 814 72 GLU CB C 29.002 0.1 1 815 72 GLU CG C 36.943 0.1 1 816 72 GLU N N 117.581 0.1 1 817 73 THR H H 7.481 0.02 1 818 73 THR HA H 4.344 0.02 1 819 73 THR HB H 4.352 0.02 1 820 73 THR HG2 H 1.274 0.02 1 821 73 THR C C 176.175 0.1 1 822 73 THR CA C 63.769 0.1 1 823 73 THR CB C 69.156 0.1 1 824 73 THR CG2 C 22.043 0.1 1 825 73 THR N N 111.273 0.1 1 826 74 VAL H H 8.012 0.02 1 827 74 VAL HA H 3.707 0.02 1 828 74 VAL HB H 1.887 0.02 1 829 74 VAL HG1 H 0.862 0.02 1 830 74 VAL HG2 H 0.970 0.02 1 831 74 VAL C C 177.933 0.1 1 832 74 VAL CA C 66.293 0.1 1 833 74 VAL CB C 34.587 0.1 1 834 74 VAL CG1 C 22.438 0.1 1 835 74 VAL CG2 C 22.447 0.1 1 836 74 VAL N N 121.666 0.1 1 837 75 LEU H H 9.422 0.02 1 838 75 LEU HA H 4.364 0.02 1 839 75 LEU HB2 H 2.040 0.02 1 840 75 LEU HB3 H 2.040 0.02 1 841 75 LEU HG H 2.041 0.02 1 842 75 LEU HD1 H 0.868 0.02 1 843 75 LEU HD2 H 0.845 0.02 1 844 75 LEU CA C 60.234 0.1 1 845 75 LEU CB C 39.556 0.1 1 846 75 LEU CG C 27.248 0.1 1 847 75 LEU CD1 C 23.644 0.1 1 848 75 LEU CD2 C 24.254 0.1 1 849 75 LEU N N 118.983 0.1 1 850 76 PRO HA H 4.518 0.02 1 851 76 PRO HB2 H 2.434 0.02 2 852 76 PRO HB3 H 1.823 0.02 2 853 76 PRO HG2 H 2.235 0.02 2 854 76 PRO HG3 H 2.067 0.02 2 855 76 PRO HD2 H 3.771 0.02 2 856 76 PRO HD3 H 3.487 0.02 2 857 76 PRO C C 180.268 0.1 1 858 76 PRO CA C 66.204 0.1 1 859 76 PRO CB C 31.224 0.1 1 860 76 PRO CG C 28.727 0.1 1 861 76 PRO CD C 50.483 0.1 1 862 77 LYS H H 6.904 0.02 1 863 77 LYS HA H 4.158 0.02 1 864 77 LYS HB2 H 2.237 0.02 2 865 77 LYS HB3 H 1.970 0.02 2 866 77 LYS HG2 H 1.756 0.02 2 867 77 LYS HG3 H 1.512 0.02 2 868 77 LYS HD2 H 1.824 0.02 2 869 77 LYS HD3 H 1.835 0.02 2 870 77 LYS HE2 H 3.062 0.02 2 871 77 LYS HE3 H 3.059 0.02 2 872 77 LYS C C 178.997 0.1 1 873 77 LYS CA C 58.950 0.1 1 874 77 LYS CB C 33.671 0.1 1 875 77 LYS CG C 25.967 0.1 1 876 77 LYS CD C 29.728 0.1 1 877 77 LYS CE C 42.395 0.1 1 878 77 LYS N N 115.740 0.1 1 879 78 VAL H H 8.054 0.02 1 880 78 VAL HA H 3.664 0.02 1 881 78 VAL HB H 2.570 0.02 1 882 78 VAL HG1 H 1.060 0.02 1 883 78 VAL HG2 H 1.174 0.02 1 884 78 VAL C C 177.851 0.1 1 885 78 VAL CA C 66.980 0.1 1 886 78 VAL CB C 31.618 0.1 1 887 78 VAL CG1 C 21.172 0.1 1 888 78 VAL CG2 C 23.651 0.1 1 889 78 VAL N N 121.351 0.1 1 890 79 GLU H H 8.853 0.02 1 891 79 GLU HA H 3.968 0.02 1 892 79 GLU HB2 H 2.095 0.02 2 893 79 GLU HB3 H 2.126 0.02 2 894 79 GLU HG2 H 2.446 0.02 2 895 79 GLU HG3 H 2.040 0.02 2 896 79 GLU C C 179.769 0.1 1 897 79 GLU CA C 60.369 0.1 1 898 79 GLU CB C 29.786 0.1 1 899 79 GLU CG C 36.953 0.1 1 900 79 GLU N N 117.081 0.1 1 901 80 ALA H H 7.603 0.02 1 902 80 ALA HA H 4.192 0.02 1 903 80 ALA HB H 1.537 0.02 1 904 80 ALA C C 179.560 0.1 1 905 80 ALA CA C 54.425 0.1 1 906 80 ALA CB C 18.257 0.1 1 907 80 ALA N N 119.149 0.1 1 908 81 VAL H H 7.413 0.02 1 909 81 VAL HA H 3.604 0.02 1 910 81 VAL HB H 2.179 0.02 1 911 81 VAL HG1 H 0.654 0.02 1 912 81 VAL HG2 H 0.862 0.02 1 913 81 VAL C C 177.465 0.1 1 914 81 VAL CA C 65.286 0.1 1 915 81 VAL CB C 31.278 0.1 1 916 81 VAL CG1 C 21.069 0.1 1 917 81 VAL CG2 C 21.805 0.1 1 918 81 VAL N N 117.374 0.1 1 919 82 PHE H H 7.266 0.02 1 920 82 PHE HA H 4.310 0.02 1 921 82 PHE HB2 H 3.450 0.02 2 922 82 PHE HB3 H 2.908 0.02 2 923 82 PHE HD1 H 7.214 0.02 1 924 82 PHE HD2 H 7.214 0.02 1 925 82 PHE HE1 H 6.767 0.02 1 926 82 PHE HE2 H 6.767 0.02 1 927 82 PHE HZ H 6.915 0.02 1 928 82 PHE C C 176.057 0.1 1 929 82 PHE CA C 59.395 0.1 1 930 82 PHE CB C 39.404 0.1 1 931 82 PHE CD1 C 131.909 0.1 1 932 82 PHE CD2 C 131.909 0.1 1 933 82 PHE CE1 C 130.240 0.1 1 934 82 PHE CE2 C 130.240 0.1 1 935 82 PHE CZ C 128.924 0.1 1 936 82 PHE N N 115.771 0.1 1 937 83 GLU H H 7.681 0.02 1 938 83 GLU HA H 4.321 0.02 1 939 83 GLU HB2 H 2.187 0.02 2 940 83 GLU HB3 H 2.050 0.02 2 941 83 GLU HG2 H 2.350 0.02 1 942 83 GLU HG3 H 2.350 0.02 1 943 83 GLU C C 176.796 0.1 1 944 83 GLU CA C 56.783 0.1 1 945 83 GLU CB C 30.241 0.1 1 946 83 GLU CG C 36.147 0.1 1 947 83 GLU N N 119.191 0.1 1 948 84 LEU H H 7.903 0.02 1 949 84 LEU HA H 4.237 0.02 1 950 84 LEU HB2 H 1.657 0.02 2 951 84 LEU HB3 H 1.450 0.02 2 952 84 LEU HG H 1.680 0.02 1 953 84 LEU HD1 H 0.904 0.02 1 954 84 LEU HD2 H 0.861 0.02 1 955 84 LEU C C 177.692 0.1 1 956 84 LEU CA C 55.723 0.1 1 957 84 LEU CB C 42.338 0.1 1 958 84 LEU CG C 26.948 0.1 1 959 84 LEU CD1 C 24.950 0.1 1 960 84 LEU CD2 C 23.501 0.1 1 961 84 LEU N N 121.583 0.1 1 962 85 GLU H H 8.252 0.02 1 963 85 GLU HA H 4.123 0.02 1 964 85 GLU HB2 H 1.934 0.02 1 965 85 GLU HB3 H 1.934 0.02 1 966 85 GLU HG2 H 2.175 0.02 1 967 85 GLU HG3 H 2.175 0.02 1 968 85 GLU C C 176.561 0.1 1 969 85 GLU CA C 56.980 0.1 1 970 85 GLU CB C 30.050 0.1 1 971 85 GLU CG C 36.093 0.1 1 972 85 GLU N N 120.473 0.1 1 973 86 HIS H H 8.230 0.02 1 974 86 HIS HA H 4.587 0.02 1 975 86 HIS HB2 H 3.122 0.02 2 976 86 HIS HB3 H 3.127 0.02 2 977 86 HIS C C 173.902 0.1 1 978 86 HIS CA C 56.036 0.1 1 979 86 HIS CB C 29.924 0.1 1 980 86 HIS N N 118.888 0.1 1 981 87 HIS H H 8.163 0.02 1 982 87 HIS HA H 4.412 0.02 1 983 87 HIS CA C 57.230 0.1 1 984 87 HIS CB C 27.970 0.1 1 985 87 HIS N N 125.354 0.1 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_ZR18_JNH_1 _Saveframe_category coupling_constants loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name ZR18 loop_ _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_value_error 3JHNHA 3 ILE H 3 ILE HA 7.161305 1.5 3JHNHA 4 ILE H 4 ILE HA 9.441862988 1.5 3JHNHA 5 SER H 5 SER HA 5.543632785 1.5 3JHNHA 6 ILE H 6 ILE HA 8.332497114 1.5 3JHNHA 7 SER H 7 SER HA 8.700376249 1.5 3JHNHA 9 THR H 9 THR HA 8.886650437 1.5 3JHNHA 11 ASN H 11 ASN HA 8.859041395 1.5 3JHNHA 13 ASN H 13 ASN HA 7.715157136 1.5 3JHNHA 14 THR H 14 THR HA 8.569546719 1.5 3JHNHA 15 MET H 15 MET HA 9.492699302 1.5 3JHNHA 16 LYS H 16 LYS HA 8.465546532 1.5 3JHNHA 17 ILE H 17 ILE HA 8.762523283 1.5 3JHNHA 18 THR H 18 THR HA 8.038368926 1.5 3JHNHA 19 LEU H 19 LEU HA 8.905885455 1.5 3JHNHA 20 SER H 20 SER HA 4.470084507 1.5 3JHNHA 21 GLU H 21 GLU HA 8.226776808 1.5 3JHNHA 22 SER H 22 SER HA 8.250998359 1.5 3JHNHA 23 ARG H 23 ARG HA 5.677460333 1.5 3JHNHA 24 GLU H 24 GLU HA 6.108120731 1.5 3JHNHA 26 MET H 26 MET HA 8.515035135 1.5 3JHNHA 27 THR H 27 THR HA 6.128236277 1.5 3JHNHA 28 SER H 28 SER HA 7.107440415 1.5 3JHNHA 30 THR H 30 THR HA 9.352278328 1.5 3JHNHA 31 TYR H 31 TYR HA 9.245790152 1.5 3JHNHA 32 THR H 32 THR HA 10.40293293 1.5 3JHNHA 33 LYS H 33 LYS HA 7.297824647 1.5 3JHNHA 34 VAL H 34 VAL HA 4.782008627 1.5 3JHNHA 35 ASP H 35 ASP HA 6.938272585 1.5 3JHNHA 40 ALA H 40 ALA HA 2.085276627 1.5 3JHNHA 41 PHE H 41 PHE HA 2.749423709 1.5 3JHNHA 43 ASN H 43 ASN HA 4.385856379 1.5 3JHNHA 44 ASP H 44 ASP HA 3.167012744 1.5 3JHNHA 47 LYS H 47 LYS HA 7.218113671 1.5 3JHNHA 48 VAL H 48 VAL HA 6.41963834 2.5 3JHNHA 49 GLU H 49 GLU HA 3.282963306 2.5 3JHNHA 51 VAL H 51 VAL HA 7.15642709 2.5 3JHNHA 52 LYS H 52 LYS HA 9.482170237 2.5 3JHNHA 53 SER H 53 SER HA 5.932964586 1.5 3JHNHA 54 ILE H 54 ILE HA 9.02177036 1.5 3JHNHA 55 PHE H 55 PHE HA 9.19290177 1.5 3JHNHA 56 HIS H 56 HIS HA 8.848052573 1.5 3JHNHA 57 VAL H 57 VAL HA 6.682479509 1.5 3JHNHA 58 MET H 58 MET HA 6.137393668 1.5 3JHNHA 59 ASP H 59 ASP HA 8.942601396 1.5 3JHNHA 61 ILE H 61 ILE HA 9.074134652 1.5 3JHNHA 62 SER H 62 SER HA 9.253679216 1.5 3JHNHA 63 VAL H 63 VAL HA 8.795792761 1.5 3JHNHA 69 ALA H 69 ALA HA 8.127345558 1.5 3JHNHA 70 ASN H 70 ASN HA 9.074244947 1.5 3JHNHA 72 GLU H 72 GLU HA 3.686959119 1.5 3JHNHA 73 THR H 73 THR HA 7.000978 2.5 3JHNHA 77 LYS H 77 LYS HA 6.917335741 2.5 3JHNHA 79 GLU H 79 GLU HA 3.297776798 1.5 3JHNHA 80 ALA H 80 ALA HA 3.51270444 1.5 3JHNHA 81 VAL H 81 VAL HA 4.440342804 1.5 3JHNHA 82 PHE H 82 PHE HA 7.56036679 1.5 3JHNHA 83 GLU H 83 GLU HA 6.82066062 1.5 3JHNHA 84 LEU H 84 LEU HA 6.173641033 1.5 3JHNHA 85 GLU H 85 GLU HA 5.902362366 1.5 3JHNHA 87 HIS H 87 HIS HA 7.714874565 1.5 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref-1 _Saveframe_category citation _PubMed_ID 98344137 _Citation_full ; Kawarabayasi et al. (1998) DNA Res. 5, 55-76 ; save_ save_ref-2 _Saveframe_category citation _PubMed_ID . _Citation_full ; Delaglio F., Grzesiek S., Vuister G.W., Zhu G., Pfeifer J., Bax A. J. Biomol. NMR. (1995) 6, 277-293. ; save_ save_ref-3 _Saveframe_category citation _PubMed_ID . _Citation_full ; T. D. Goddard and D. G. Kneller, SPARKY 3, University of California, San Francisco. ; save_ save_ref-4 _Saveframe_category citation _PubMed_ID 9217263 _Citation_full ; Zimmerman D.E., Kulikowski C.A., Huang Y., Feng W., Tashiro M., Shimotakahara S., Chien C., Powers R., Montelione G.T. J. Mol. Biol. (1997) 269, 592-610 ; save_ save_ref-5 _Saveframe_category citation _PubMed_ID . _Citation_full ; Huang, Y.J. (2001). Automated determination of protein structures from NMR data by iterative analysis of self-consistent contact patterns, PhD thesis, Rutgers University, New Brunswick, NJ. ; save_ save_ref-6 _Saveframe_category citation _PubMed_ID . _Citation_full ; Baran, M.; Moseley, H.N.B.; Sahota, G.; Montelione, G.T. J. Biomol. NMR 2002, 24: 113-121. SPINS: Standardized ProteIn NMR Storage. A data dictionary and object-oriented relational database for archiving protein NMR spectra. ; save_ save_ref-7 _Saveframe_category citation _PubMed_ID . _Citation_full ; see: www-nmr.cabm.rutgers.edu/NMRsoftware/nmr_software.html ; save_ save_ref-8 _Saveframe_category citation _PubMed_ID 10212987 _Citation_full ; Cornilescu, G., Delaglio, F., Bax, A. (1999) J. Biomol. NMR 13, 289-302. ; save_ save_ref-9 _Saveframe_category citation _PubMed_ID 9367762 _Citation_full ; Guntert P, Mumenthaler C, Wuthrich K. (1997) J. Mol. Biol. 273, 283-98. ; save_ save_ref-10 _Saveframe_category citation _PubMed_ID . _Citation_full ; see: www-nmr.cabm.rutgers.edu/NMRsoftware/nmr_software.html ; save_