data_5691 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the 30S ribosmal protein S28E from Pyrococcus horikoshii. Northeast Structural Genomics Consortium target JR19 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aramini James M. . 2 Cort John R. . 3 Huang Y. J. . 4 Xiao Rong . . 5 Acton Thomas B. . 6 Ho Chi K. . 7 Shih Liang-yu . . 8 Kennedy Micheal A. . 9 Montelione Gaetano T. . stop_ _BMRB_accession_number 5691 _BMRB_flat_file_name bmr5691.str _Entry_type new _Submission_date 2003-02-12 _Accession_date 2003-02-12 _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' 441 '15N chemical shifts' 76 '13C chemical shifts' 333 'coupling constants' 45 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structure of the 30S ribosmal protein S28E from Pyrococcus horikoshii. Northeast Structural Genomics Consortium target JR19 ; _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 Aramini James M. . 2 Cort John R. . 3 Huang Y. J. . 4 Xiao Rong . . 5 Acton Thomas B. . 6 Ho Chi K. . 7 Shih Liang-yu . . 8 Kennedy Micheal A. . 9 Montelione Gaetano T. . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? loop_ _Keyword "structural genomics" "Northeast Structural Genomics Consortium" "JR19" "ribosomal protein" stop_ save_ ################################## # Molecular system description # ################################## save_RS28_PYRHO _Saveframe_category molecular_system _Mol_system_name "30S ribosomal protein S28E" _Abbreviation_common RS28_PYRHO _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "RS28_PYRHO, JR19" $JR19 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function "ribosomal protein" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1NY4 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_JR19 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RS28_PYRHO _Name_variant . _Abbreviation_common JR19 _Molecular_mass 9365 _Mol_thiol_state 'not present' _Details "MW = 8086 without the C-tag" ############################## # Polymer residue sequence # ############################## _Sequence_citation_label $ref-1 _Ambiguous_sequence_features ; 11 residue C-terminal tag included in this deposition (AAALEHHHHHH) ; _Residue_count 82 _Mol_residue_sequence ; MAEDEGYPAEVIEIIGRTGT TGDVTQVKVRILEGRDKGRV IRRNVRGPVRVGDILILRET EREAREIKSRRAAALEHHHH HH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLU 4 ASP 5 GLU 6 GLY 7 TYR 8 PRO 9 ALA 10 GLU 11 VAL 12 ILE 13 GLU 14 ILE 15 ILE 16 GLY 17 ARG 18 THR 19 GLY 20 THR 21 THR 22 GLY 23 ASP 24 VAL 25 THR 26 GLN 27 VAL 28 LYS 29 VAL 30 ARG 31 ILE 32 LEU 33 GLU 34 GLY 35 ARG 36 ASP 37 LYS 38 GLY 39 ARG 40 VAL 41 ILE 42 ARG 43 ARG 44 ASN 45 VAL 46 ARG 47 GLY 48 PRO 49 VAL 50 ARG 51 VAL 52 GLY 53 ASP 54 ILE 55 LEU 56 ILE 57 LEU 58 ARG 59 GLU 60 THR 61 GLU 62 ARG 63 GLU 64 ALA 65 ARG 66 GLU 67 ILE 68 LYS 69 SER 70 ARG 71 ARG 72 ALA 73 ALA 74 ALA 75 LEU 76 GLU 77 HIS 78 HIS 79 HIS 80 HIS 81 HIS 82 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 _Gene_mnemonic $JR19 "P. horikoshii" 53953 Archaea . Pyrococcus horikoshii RPS28E 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 $JR19 'recombinant technology' "E. coli" Esherichia 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 $JR19 1.0 mM "[U-100% 13C; U-100% 15N]" 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 $JR19 1.0 mM "[U-100% 13C; U-100% 15N]" MES 20 mM . NaCl 100 mM . CaCl2 5 mM . DTT 10 mM . NaN3 0.02 % . D2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $JR19 1.0 mM "[U-5% 13C; U-100% 15N]" MES 20 mM . NaCl 100 mM . CaCl2 5 mM . DTT 10 mM . NaN3 0.02 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1B loop_ _Task "spectrometer" "acquisition" stop_ save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Task "data processing" stop_ _Citation_label $ref-2 save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.106 loop_ _Task "peak picking" stop_ _Citation_label $ref-3 save_ save_AUTOASSIGN _Saveframe_category software _Name AUTOASSIGN _Version 1.9 loop_ _Task "automated assignment of backbone 1H, 13C, 15N chemical shifts" stop_ _Details ; In-house developed software for automating the peak assignment process ; _Citation_label $ref-4 save_ save_AUTOSTRUCTURE _Saveframe_category software _Name AUTOSTRUCTURE _Version 1.1.2 loop_ _Task "automated NOESY assignment" "structure determination" stop_ _Details ; In-house developed software for automating the NOESY assignment and structure determination process. Structure calculations were performed using DYANA. ; _Citation_label $ref-5 save_ 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-6 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-7 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-8 save_ save_PDBStat _Saveframe_category software _Name PDBStat _Version 3.27 loop_ _Task "structure analysis" stop_ _Details ; In-house software for the analysis and superposition of the PDB structures. ; _Citation_label $ref-9 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 600 save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ save_NMR_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H,15N-HSQC (regular, NH2 only, full SW) 1H,13C-HSQC (aliphatic, aromatic) 3D 1H-15N NOESY 3D 1H-13C NOESY (aliphatic, aromatic) 4D 13C NOESY HNCO CBCA(CO)NH HNCACB CBCACO(CA)HA HA(CA)NH HA(CACO)NH (H)CC(CO)NH TOCSY H(CCCO)NH TOCSY HcCH COSY HcCH TOCSY HNHA H/D exchange ; _Details ; high resolution 13C,1H-HSQC on sample 3 afforded stereospecific assignments for Val and Leu methyls. ; save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 293 0.5 K 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_JR19_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "RS28_PYRHO, JR19" 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 2 ALA HA H 4.111 0.02 1 2 2 ALA HB H 1.548 0.02 1 3 2 ALA C C 173.865 0.15 1 4 2 ALA CA C 51.83 0.15 1 5 2 ALA CB C 19.36 0.15 1 6 3 GLU H H 8.819 0.02 1 7 3 GLU HA H 4.315 0.02 1 8 3 GLU HB2 H 2.077 0.02 2 9 3 GLU HB3 H 1.95 0.02 2 10 3 GLU HG2 H 2.291 0.02 2 11 3 GLU HG3 H 2.295 0.02 2 12 3 GLU C C 175.966 0.15 1 13 3 GLU CA C 56.695 0.15 1 14 3 GLU CB C 30.033 0.15 1 15 3 GLU CG C 36.069 0.15 1 16 3 GLU N N 120.338 0.15 1 17 4 ASP H H 8.546 0.02 1 18 4 ASP HA H 4.572 0.02 1 19 4 ASP HB2 H 2.696 0.02 2 20 4 ASP HB3 H 2.623 0.02 2 21 4 ASP C C 175.886 0.15 1 22 4 ASP CA C 54.293 0.15 1 23 4 ASP CB C 41.082 0.15 1 24 4 ASP N N 120.989 0.15 1 25 5 GLU H H 8.321 0.02 1 26 5 GLU HA H 4.224 0.02 1 27 5 GLU HB2 H 2.038 0.02 2 28 5 GLU HB3 H 1.908 0.02 2 29 5 GLU HG2 H 2.244 0.02 2 30 5 GLU HG3 H 2.233 0.02 2 31 5 GLU C C 176.137 0.15 1 32 5 GLU CA C 56.637 0.15 1 33 5 GLU CB C 30.55 0.15 1 34 5 GLU CG C 36.425 0.15 1 35 5 GLU N N 120.963 0.15 1 36 6 GLY H H 8.038 0.02 1 37 6 GLY HA2 H 3.963 0.02 2 38 6 GLY HA3 H 3.732 0.02 2 39 6 GLY C C 172.52 0.15 1 40 6 GLY CA C 44.631 0.15 1 41 6 GLY N N 108.317 0.15 1 42 7 TYR H H 8.494 0.02 1 43 7 TYR HA H 5.12 0.02 1 44 7 TYR HB2 H 3.004 0.02 2 45 7 TYR HB3 H 2.73 0.02 2 46 7 TYR HD1 H 7.042 0.02 1 47 7 TYR HD2 H 7.042 0.02 1 48 7 TYR HE1 H 6.786 0.02 1 49 7 TYR HE2 H 6.786 0.02 1 50 7 TYR C C 172.746 0.15 1 51 7 TYR CA C 54.359 0.15 1 52 7 TYR CB C 39.669 0.15 1 53 7 TYR CD1 C 133.725 0.15 1 54 7 TYR CD2 C 133.725 0.15 1 55 7 TYR CE1 C 118.289 0.15 1 56 7 TYR CE2 C 118.289 0.15 1 57 7 TYR N N 118.852 0.15 1 58 8 PRO HA H 5.165 0.02 1 59 8 PRO HB2 H 2.112 0.02 2 60 8 PRO HB3 H 1.878 0.02 2 61 8 PRO HG2 H 2.13 0.02 2 62 8 PRO HG3 H 2.045 0.02 2 63 8 PRO HD2 H 3.895 0.02 2 64 8 PRO HD3 H 3.772 0.02 2 65 8 PRO C C 176.06 0.15 1 66 8 PRO CA C 61.942 0.15 1 67 8 PRO CB C 32.482 0.15 1 68 8 PRO CG C 27.714 0.15 1 69 8 PRO CD C 50.981 0.15 1 70 9 ALA H H 9.247 0.02 1 71 9 ALA HA H 5.097 0.02 1 72 9 ALA HB H 1.12 0.02 1 73 9 ALA C C 174.122 0.15 1 74 9 ALA CA C 50.84 0.15 1 75 9 ALA CB C 23.276 0.15 1 76 9 ALA N N 123.96 0.15 1 77 10 GLU H H 8.755 0.02 1 78 10 GLU HA H 5.085 0.02 1 79 10 GLU HB2 H 1.982 0.02 2 80 10 GLU HB3 H 1.941 0.02 2 81 10 GLU HG2 H 2.05 0.02 2 82 10 GLU HG3 H 1.991 0.02 2 83 10 GLU C C 176.689 0.15 1 84 10 GLU CA C 53.795 0.15 1 85 10 GLU CB C 33.298 0.15 1 86 10 GLU CG C 35.59 0.15 1 87 10 GLU N N 122.689 0.15 1 88 11 VAL H H 9.415 0.02 1 89 11 VAL HA H 4.11 0.02 1 90 11 VAL HB H 2.389 0.02 1 91 11 VAL HG1 H 0.759 0.02 1 92 11 VAL HG2 H 0.914 0.02 1 93 11 VAL C C 177.094 0.15 1 94 11 VAL CA C 63.951 0.15 1 95 11 VAL CB C 31.262 0.15 1 96 11 VAL CG1 C 21.713 0.15 1 97 11 VAL CG2 C 21.503 0.15 1 98 11 VAL N N 126.007 0.15 1 99 12 ILE H H 8.987 0.02 1 100 12 ILE HA H 4.748 0.02 1 101 12 ILE HB H 2.083 0.02 1 102 12 ILE HG12 H 1.258 0.02 2 103 12 ILE HG13 H 0.833 0.02 2 104 12 ILE HG2 H 0.924 0.02 1 105 12 ILE HD1 H 0.845 0.02 1 106 12 ILE C C 175.516 0.15 1 107 12 ILE CA C 61.484 0.15 1 108 12 ILE CB C 39.785 0.15 1 109 12 ILE CG1 C 26.341 0.15 1 110 12 ILE CG2 C 18.052 0.15 1 111 12 ILE CD1 C 14.646 0.15 1 112 12 ILE N N 123.978 0.15 1 113 13 GLU H H 7.586 0.02 1 114 13 GLU HA H 4.342 0.02 1 115 13 GLU HB2 H 2.101 0.02 2 116 13 GLU HB3 H 1.657 0.02 2 117 13 GLU HG2 H 2.277 0.02 2 118 13 GLU HG3 H 1.944 0.02 2 119 13 GLU C C 173.88 0.15 1 120 13 GLU CA C 56.617 0.15 1 121 13 GLU CB C 34.553 0.15 1 122 13 GLU CG C 36.121 0.15 1 123 13 GLU N N 121.341 0.15 1 124 14 ILE H H 9.182 0.02 1 125 14 ILE HA H 4.212 0.02 1 126 14 ILE HB H 1.937 0.02 1 127 14 ILE HG12 H 1.453 0.02 2 128 14 ILE HG13 H 1.193 0.02 2 129 14 ILE HG2 H 0.775 0.02 1 130 14 ILE HD1 H 0.718 0.02 1 131 14 ILE C C 175.537 0.15 1 132 14 ILE CA C 60.457 0.15 1 133 14 ILE CB C 37.334 0.15 1 134 14 ILE CG1 C 27.453 0.15 1 135 14 ILE CG2 C 17.45 0.15 1 136 14 ILE CD1 C 12.469 0.15 1 137 14 ILE N N 127.007 0.15 1 138 15 ILE H H 8.813 0.02 1 139 15 ILE HA H 4.117 0.02 1 140 15 ILE HB H 1.694 0.02 1 141 15 ILE HG12 H 1.287 0.02 2 142 15 ILE HG13 H 1.1 0.02 2 143 15 ILE HG2 H 0.859 0.02 1 144 15 ILE HD1 H 0.665 0.02 1 145 15 ILE C C 176.435 0.15 1 146 15 ILE CA C 62.283 0.15 1 147 15 ILE CB C 37.504 0.15 1 148 15 ILE CG1 C 27.663 0.15 1 149 15 ILE CG2 C 17.099 0.15 1 150 15 ILE CD1 C 12.461 0.15 1 151 15 ILE N N 129.093 0.15 1 152 16 GLY H H 7.589 0.02 1 153 16 GLY HA2 H 4.441 0.02 2 154 16 GLY HA3 H 3.937 0.02 2 155 16 GLY C C 172.17 0.15 1 156 16 GLY CA C 44.791 0.15 1 157 16 GLY N N 105.328 0.15 1 158 17 ARG H H 8.657 0.02 1 159 17 ARG HA H 4.907 0.02 1 160 17 ARG HB2 H 1.894 0.02 2 161 17 ARG HB3 H 1.788 0.02 2 162 17 ARG HD2 H 3.19 0.02 1 163 17 ARG HG3 H 1.70 0.02 1 164 17 ARG HG2 H 1.70 0.02 1 165 17 ARG HD3 H 3.19 0.02 1 166 17 ARG C C 176.548 0.15 1 167 17 ARG CA C 55.909 0.15 1 168 17 ARG CB C 31.663 0.15 1 169 17 ARG CG C 27.142 0.15 1 170 17 ARG CD C 43.401 0.15 1 171 17 ARG N N 120.7 0.15 1 172 18 THR H H 8.558 0.02 1 173 18 THR HA H 4.548 0.02 1 174 18 THR HB H 4.086 0.02 1 175 18 THR HG2 H 1.076 0.02 1 176 18 THR C C 174.076 0.15 1 177 18 THR CA C 61.168 0.15 1 178 18 THR CB C 69.824 0.15 1 179 18 THR CG2 C 20.79 0.15 1 180 18 THR N N 116.416 0.15 1 181 19 GLY H H 8.322 0.02 1 182 19 GLY HA2 H 4.37 0.02 2 183 19 GLY HA3 H 4.02 0.02 2 184 19 GLY C C 175.096 0.15 1 185 19 GLY CA C 44.676 0.15 1 186 19 GLY N N 110.786 0.15 1 187 20 THR H H 8.547 0.02 1 188 20 THR HA H 4.313 0.02 1 189 20 THR HB H 4.333 0.02 1 190 20 THR HG2 H 1.236 0.02 1 191 20 THR C C 175.742 0.15 1 192 20 THR CA C 63.381 0.15 1 193 20 THR CB C 69.412 0.15 1 194 20 THR CG2 C 21.827 0.15 1 195 20 THR N N 113.049 0.15 1 196 21 THR H H 8.142 0.02 1 197 21 THR HA H 4.464 0.02 1 198 21 THR HB H 4.374 0.02 1 199 21 THR HG2 H 1.198 0.02 1 200 21 THR C C 175.396 0.15 1 201 21 THR CA C 61.581 0.15 1 202 21 THR CB C 69.708 0.15 1 203 21 THR CG2 C 21.659 0.15 1 204 21 THR N N 112.33 0.15 1 205 22 GLY H H 8.188 0.02 1 206 22 GLY HA2 H 4.021 0.02 2 207 22 GLY HA3 H 3.809 0.02 2 208 22 GLY C C 174.135 0.15 1 209 22 GLY CA C 46.007 0.15 1 210 22 GLY N N 110.541 0.15 1 211 23 ASP H H 8.399 0.02 1 212 23 ASP HA H 4.622 0.02 1 213 23 ASP HB2 H 2.673 0.02 2 214 23 ASP HB3 H 2.668 0.02 2 215 23 ASP C C 175.181 0.15 1 216 23 ASP CA C 54.001 0.15 1 217 23 ASP CB C 40.845 0.15 1 218 23 ASP N N 118.403 0.15 1 219 24 VAL H H 7.937 0.02 1 220 24 VAL HA H 4.659 0.02 1 221 24 VAL HB H 1.922 0.02 1 222 24 VAL HG1 H 0.745 0.02 1 223 24 VAL HG2 H 0.833 0.02 1 224 24 VAL C C 175.238 0.15 1 225 24 VAL CA C 61.588 0.15 1 226 24 VAL CB C 33.559 0.15 1 227 24 VAL CG1 C 22.049 0.15 1 228 24 VAL CG2 C 21.221 0.15 1 229 24 VAL N N 120.219 0.15 1 230 25 THR H H 9.111 0.02 1 231 25 THR HA H 4.544 0.02 1 232 25 THR HB H 3.759 0.02 1 233 25 THR HG2 H 1.054 0.02 1 234 25 THR C C 173.029 0.15 1 235 25 THR CA C 62.136 0.15 1 236 25 THR CB C 70.372 0.15 1 237 25 THR CG2 C 22.6 0.15 1 238 25 THR N N 124.065 0.15 1 239 26 GLN H H 9.152 0.02 1 240 26 GLN HA H 5.143 0.02 1 241 26 GLN HB2 H 2.022 0.02 2 242 26 GLN HB3 H 2.005 0.02 2 243 26 GLN HG2 H 2.351 0.02 2 244 26 GLN HG3 H 2.119 0.02 2 245 26 GLN HE21 H 6.897 0.02 2 246 26 GLN HE22 H 7.587 0.02 2 247 26 GLN C C 175.183 0.15 1 248 26 GLN CA C 55.75 0.15 1 249 26 GLN CB C 30.451 0.15 1 250 26 GLN CG C 35.353 0.15 1 251 26 GLN N N 127.367 0.15 1 252 26 GLN NE2 N 111.389 0.15 1 253 27 VAL H H 9.302 0.02 1 254 27 VAL HA H 5.186 0.02 1 255 27 VAL HB H 2.408 0.02 1 256 27 VAL HG2 H 0.698 0.02 1 257 27 VAL HG1 H 0.889 0.02 1 258 27 VAL C C 174.935 0.15 1 259 27 VAL CA C 58.761 0.15 1 260 27 VAL CB C 35.198 0.15 1 261 27 VAL CG2 C 19.358 0.15 1 262 27 VAL CG1 C 23.172 0.15 1 263 27 VAL N N 118.652 0.15 1 264 28 LYS H H 8.648 0.02 1 265 28 LYS HA H 5.188 0.02 1 266 28 LYS HB2 H 1.556 0.02 2 267 28 LYS HB3 H 1.554 0.02 2 268 28 LYS HG2 H 1.312 0.02 2 269 28 LYS HG3 H 1.155 0.02 2 270 28 LYS HD2 H 1.562 0.02 1 271 28 LYS HD3 H 1.562 0.02 1 272 28 LYS HE2 H 2.8 0.02 2 273 28 LYS HE3 H 2.663 0.02 2 274 28 LYS C C 176.544 0.15 1 275 28 LYS CA C 55.548 0.15 1 276 28 LYS CB C 35.548 0.15 1 277 28 LYS CG C 26.174 0.15 1 278 28 LYS CD C 29.507 0.15 1 279 28 LYS CE C 41.767 0.15 1 280 28 LYS N N 117.982 0.15 1 281 29 VAL H H 9.221 0.02 1 282 29 VAL HA H 5.582 0.02 1 283 29 VAL HB H 1.724 0.02 1 284 29 VAL HG2 H 0.658 0.02 1 285 29 VAL HG1 H 0.692 0.02 1 286 29 VAL C C 172.805 0.15 1 287 29 VAL CA C 57.036 0.15 1 288 29 VAL CB C 34.355 0.15 1 289 29 VAL CG2 C 19.903 0.15 1 290 29 VAL CG1 C 22.544 0.15 1 291 29 VAL N N 115.882 0.15 1 292 30 ARG H H 9.125 0.02 1 293 30 ARG HA H 5.206 0.02 1 294 30 ARG HB2 H 1.859 0.02 2 295 30 ARG HB3 H 1.489 0.02 2 296 30 ARG HG2 H 1.333 0.02 2 297 30 ARG HG3 H 1.335 0.02 2 298 30 ARG HD2 H 3.208 0.02 2 299 30 ARG HD3 H 3.207 0.02 2 300 30 ARG C C 175.921 0.15 1 301 30 ARG CA C 53.569 0.15 1 302 30 ARG CB C 33.503 0.15 1 303 30 ARG CG C 27.466 0.15 1 304 30 ARG CD C 43.226 0.15 1 305 30 ARG N N 121.999 0.15 1 306 31 ILE H H 8.841 0.02 1 307 31 ILE HA H 3.86 0.02 1 308 31 ILE HB H 2.038 0.02 1 309 31 ILE HG12 H 1.606 0.02 2 310 31 ILE HG13 H 1.106 0.02 2 311 31 ILE HG2 H 0.904 0.02 1 312 31 ILE HD1 H 0.789 0.02 1 313 31 ILE C C 178.213 0.15 1 314 31 ILE CA C 63.4 0.15 1 315 31 ILE CB C 36.477 0.15 1 316 31 ILE CG1 C 28.714 0.15 1 317 31 ILE CG2 C 18.598 0.15 1 318 31 ILE CD1 C 13.035 0.15 1 319 31 ILE N N 128.374 0.15 1 320 32 LEU H H 8.998 0.02 1 321 32 LEU HA H 4.473 0.02 1 322 32 LEU HB2 H 1.708 0.02 2 323 32 LEU HB3 H 1.709 0.02 2 324 32 LEU HG H 1.836 0.02 1 325 32 LEU HD2 H 0.892 0.02 1 326 32 LEU HD1 H 0.923 0.02 1 327 32 LEU C C 176.589 0.15 1 328 32 LEU CA C 56.48 0.15 1 329 32 LEU CB C 44.127 0.15 1 330 32 LEU CG C 26.894 0.15 1 331 32 LEU CD2 C 22.309 0.15 1 332 32 LEU CD1 C 25.947 0.15 1 333 32 LEU N N 127.194 0.15 1 334 33 GLU H H 7.256 0.02 1 335 33 GLU HA H 4.71 0.02 1 336 33 GLU HB2 H 2.183 0.02 2 337 33 GLU HB3 H 1.834 0.02 2 338 33 GLU HG2 H 2.3 0.02 2 339 33 GLU HG3 H 2.288 0.02 2 340 33 GLU C C 174.429 0.15 1 341 33 GLU CA C 54.682 0.15 1 342 33 GLU CB C 35.845 0.15 1 343 33 GLU CG C 36.028 0.15 1 344 33 GLU N N 114.876 0.15 1 345 34 GLY H H 8.741 0.02 1 346 34 GLY HA2 H 4.055 0.02 2 347 34 GLY HA3 H 3.785 0.02 2 348 34 GLY C C 175.759 0.15 1 349 34 GLY CA C 44.225 0.15 1 350 34 GLY N N 107.084 0.15 1 351 35 ARG H H 8.64 0.02 1 352 35 ARG HA H 3.963 0.02 1 353 35 ARG HB2 H 1.824 0.02 2 354 35 ARG HB3 H 1.697 0.02 2 355 35 ARG HG2 H 1.581 0.02 2 356 35 ARG HG3 H 1.583 0.02 2 357 35 ARG HD2 H 3.175 0.02 1 358 35 ARG HD3 H 3.175 0.02 1 359 35 ARG C C 177.341 0.15 1 360 35 ARG CA C 58.821 0.15 1 361 35 ARG CB C 29.994 0.15 1 362 35 ARG CG C 26.37 0.15 1 363 35 ARG CD C 43.311 0.15 1 364 35 ARG N N 121.075 0.15 1 365 36 ASP H H 8.813 0.02 1 366 36 ASP HA H 4.831 0.02 1 367 36 ASP HB2 H 2.827 0.02 2 368 36 ASP HB3 H 2.439 0.02 2 369 36 ASP C C 173.972 0.15 1 370 36 ASP CA C 53.386 0.15 1 371 36 ASP CB C 41.033 0.15 1 372 36 ASP N N 117.866 0.15 1 373 37 LYS H H 7.144 0.02 1 374 37 LYS HA H 3.308 0.02 1 375 37 LYS HB2 H 1.678 0.02 2 376 37 LYS HB3 H 1.593 0.02 2 377 37 LYS HG2 H 1.198 0.02 2 378 37 LYS HG3 H 1.123 0.02 2 379 37 LYS HD2 H 1.674 0.02 2 380 37 LYS HD3 H 1.675 0.02 2 381 37 LYS HE2 H 2.989 0.02 2 382 37 LYS HE3 H 2.99 0.02 2 383 37 LYS C C 177.123 0.15 1 384 37 LYS CA C 58.696 0.15 1 385 37 LYS CB C 32.485 0.15 1 386 37 LYS CG C 24.133 0.15 1 387 37 LYS CD C 30.002 0.15 1 388 37 LYS CE C 41.939 0.15 1 389 37 LYS N N 119.054 0.15 1 390 38 GLY H H 9.112 0.02 1 391 38 GLY HA2 H 4.433 0.02 2 392 38 GLY HA3 H 3.453 0.02 2 393 38 GLY C C 173.978 0.15 1 394 38 GLY CA C 44.837 0.15 1 395 38 GLY N N 115.449 0.15 1 396 39 ARG H H 8.322 0.02 1 397 39 ARG HA H 4.219 0.02 1 398 39 ARG HB2 H 1.936 0.02 2 399 39 ARG HB3 H 1.793 0.02 2 400 39 ARG HG2 H 1.708 0.02 2 401 39 ARG HG3 H 1.52 0.02 2 402 39 ARG HD2 H 3.117 0.02 2 403 39 ARG HD3 H 3.066 0.02 2 404 39 ARG C C 174.763 0.15 1 405 39 ARG CA C 57.006 0.15 1 406 39 ARG CB C 31.024 0.15 1 407 39 ARG CG C 27.868 0.15 1 408 39 ARG CD C 43.542 0.15 1 409 39 ARG N N 122.431 0.15 1 410 40 VAL H H 8.316 0.02 1 411 40 VAL HA H 5.355 0.02 1 412 40 VAL HB H 1.911 0.02 1 413 40 VAL HG1 H 0.855 0.02 1 414 40 VAL HG2 H 0.929 0.02 1 415 40 VAL C C 176.746 0.15 1 416 40 VAL CA C 60.809 0.15 1 417 40 VAL CB C 32.941 0.15 1 418 40 VAL CG1 C 21.585 0.15 1 419 40 VAL CG2 C 21.265 0.15 1 420 40 VAL N N 123.907 0.15 1 421 41 ILE H H 8.751 0.02 1 422 41 ILE HA H 4.821 0.02 1 423 41 ILE HB H 1.887 0.02 1 424 41 ILE HG12 H 1.181 0.02 2 425 41 ILE HG13 H 0.872 0.02 2 426 41 ILE HG2 H 0.848 0.02 1 427 41 ILE HD1 H 0.742 0.02 1 428 41 ILE C C 174.376 0.15 1 429 41 ILE CA C 58.999 0.15 1 430 41 ILE CB C 42.736 0.15 1 431 41 ILE CG1 C 26.262 0.15 1 432 41 ILE CG2 C 17.909 0.15 1 433 41 ILE CD1 C 13.799 0.15 1 434 41 ILE N N 122.161 0.15 1 435 42 ARG H H 8.634 0.02 1 436 42 ARG HA H 5.37 0.02 1 437 42 ARG HB2 H 1.728 0.02 2 438 42 ARG HB3 H 1.722 0.02 2 439 42 ARG HG2 H 1.673 0.02 2 440 42 ARG HG3 H 1.381 0.02 2 441 42 ARG HD2 H 3.11 0.02 2 442 42 ARG HD3 H 3.112 0.02 2 443 42 ARG C C 176.785 0.15 1 444 42 ARG CA C 54.877 0.15 1 445 42 ARG CB C 31.865 0.15 1 446 42 ARG CG C 28.124 0.15 1 447 42 ARG CD C 43.354 0.15 1 448 42 ARG N N 121.646 0.15 1 449 43 ARG H H 8.862 0.02 1 450 43 ARG HA H 4.677 0.02 1 451 43 ARG HB2 H 1.737 0.02 2 452 43 ARG HB3 H 1.33 0.02 2 453 43 ARG HG2 H 1.438 0.02 2 454 43 ARG HG3 H 1.428 0.02 2 455 43 ARG HD2 H 3.309 0.02 1 456 43 ARG HD3 H 3.309 0.02 1 457 43 ARG C C 173.339 0.15 1 458 43 ARG CA C 53.069 0.15 1 459 43 ARG CB C 35.525 0.15 1 460 43 ARG CG C 26.964 0.15 1 461 43 ARG CD C 42.572 0.15 1 462 43 ARG N N 121.825 0.15 1 463 44 ASN H H 8.816 0.02 1 464 44 ASN HA H 5.431 0.02 1 465 44 ASN HB2 H 2.764 0.02 2 466 44 ASN HB3 H 2.329 0.02 2 467 44 ASN HD21 H 6.906 0.02 2 468 44 ASN HD22 H 7.469 0.02 2 469 44 ASN C C 174.931 0.15 1 470 44 ASN CA C 51.837 0.15 1 471 44 ASN CB C 39.273 0.15 1 472 44 ASN N N 121.082 0.15 1 473 44 ASN ND2 N 111.562 0.15 1 474 45 VAL H H 9.236 0.02 1 475 45 VAL HA H 4.558 0.02 1 476 45 VAL HB H 1.984 0.02 1 477 45 VAL HG2 H 0.788 0.02 1 478 45 VAL HG1 H 0.787 0.02 1 479 45 VAL C C 174.21 0.15 1 480 45 VAL CA C 60.463 0.15 1 481 45 VAL CB C 35.264 0.15 1 482 45 VAL CG2 C 21.522 0.15 1 483 45 VAL CG1 C 21.351 0.15 1 484 45 VAL N N 122.148 0.15 1 485 46 ARG H H 8.763 0.02 1 486 46 ARG HA H 4.933 0.02 1 487 46 ARG HB2 H 1.851 0.02 2 488 46 ARG HB3 H 1.666 0.02 2 489 46 ARG HG2 H 1.636 0.02 2 490 46 ARG HG3 H 1.593 0.02 2 491 46 ARG HD2 H 3.191 0.02 1 492 46 ARG HD3 H 3.191 0.02 1 493 46 ARG C C 176.401 0.15 1 494 46 ARG CA C 55.205 0.15 1 495 46 ARG CB C 31.545 0.15 1 496 46 ARG CG C 27.863 0.15 1 497 46 ARG CD C 43.089 0.15 1 498 46 ARG N N 126.396 0.15 1 499 47 GLY H H 8.324 0.02 1 500 47 GLY HA2 H 4.39 0.02 2 501 47 GLY HA3 H 3.941 0.02 2 502 47 GLY CA C 44.345 0.15 1 503 47 GLY N N 112.515 0.15 1 504 48 PRO HD3 H 3.581 0.02 2 505 48 PRO HA H 4.412 0.02 1 506 48 PRO HB2 H 2.194 0.02 2 507 48 PRO HB3 H 1.845 0.02 2 508 48 PRO HG2 H 2.043 0.02 2 509 48 PRO HG3 H 1.971 0.02 2 510 48 PRO C C 176.719 0.15 1 511 48 PRO CA C 63.438 0.15 1 512 48 PRO CB C 31.778 0.15 1 513 48 PRO CG C 27.681 0.15 1 514 48 PRO CD C 49.433 0.15 1 515 48 PRO HD2 H 3.579 0.02 2 516 49 VAL H H 8.16 0.02 1 517 49 VAL HA H 4.463 0.02 1 518 49 VAL HB H 2.088 0.02 1 519 49 VAL HG1 H 0.788 0.02 1 520 49 VAL HG2 H 0.994 0.02 1 521 49 VAL C C 171.37 0.15 1 522 49 VAL CA C 60.6 0.15 1 523 49 VAL CB C 33.79 0.15 1 524 49 VAL CG1 C 19.109 0.15 1 525 49 VAL CG2 C 22.913 0.15 1 526 49 VAL N N 120.996 0.15 1 527 50 ARG H H 8.443 0.02 1 528 50 ARG HA H 4.611 0.02 1 529 50 ARG HB2 H 1.788 0.02 2 530 50 ARG HB3 H 1.671 0.02 2 531 50 ARG HG2 H 1.651 0.02 2 532 50 ARG HG3 H 1.482 0.02 2 533 50 ARG HD2 H 3.163 0.02 2 534 50 ARG HD3 H 3.167 0.02 2 535 50 ARG C C 175.591 0.15 1 536 50 ARG CA C 53.955 0.15 1 537 50 ARG CB C 33.789 0.15 1 538 50 ARG CG C 26.654 0.15 1 539 50 ARG CD C 43.549 0.15 1 540 50 ARG N N 125.493 0.15 1 541 51 VAL H H 8.583 0.02 1 542 51 VAL HA H 3.311 0.02 1 543 51 VAL HB H 1.905 0.02 1 544 51 VAL HG1 H 0.93 0.02 1 545 51 VAL HG2 H 0.927 0.02 1 546 51 VAL C C 177.103 0.15 1 547 51 VAL CA C 65.742 0.15 1 548 51 VAL CB C 31.212 0.15 1 549 51 VAL CG1 C 21.386 0.15 1 550 51 VAL CG2 C 22.878 0.15 1 551 51 VAL N N 121.654 0.15 1 552 52 GLY H H 9.118 0.02 1 553 52 GLY HA2 H 4.528 0.02 2 554 52 GLY HA3 H 3.752 0.02 2 555 52 GLY C C 174.573 0.15 1 556 52 GLY CA C 44.452 0.15 1 557 52 GLY N N 117.456 0.15 1 558 53 ASP H H 7.954 0.02 1 559 53 ASP HA H 4.536 0.02 1 560 53 ASP HB2 H 2.817 0.02 2 561 53 ASP HB3 H 2.523 0.02 2 562 53 ASP C C 174.696 0.15 1 563 53 ASP CA C 55.497 0.15 1 564 53 ASP CB C 41.271 0.15 1 565 53 ASP N N 121.721 0.15 1 566 54 ILE H H 8.476 0.02 1 567 54 ILE HA H 4.88 0.02 1 568 54 ILE HB H 1.855 0.02 1 569 54 ILE HG12 H 1.557 0.02 2 570 54 ILE HG13 H 1.263 0.02 2 571 54 ILE HG2 H 0.796 0.02 1 572 54 ILE HD1 H 0.776 0.02 1 573 54 ILE C C 176.142 0.15 1 574 54 ILE CA C 59.173 0.15 1 575 54 ILE CB C 37.734 0.15 1 576 54 ILE CG1 C 27.354 0.15 1 577 54 ILE CG2 C 17.671 0.15 1 578 54 ILE CD1 C 11.321 0.15 1 579 54 ILE N N 120.279 0.15 1 580 55 LEU H H 9.307 0.02 1 581 55 LEU HA H 4.721 0.02 1 582 55 LEU HB2 H 1.465 0.02 2 583 55 LEU HB3 H 1.464 0.02 2 584 55 LEU HG H 1.573 0.02 1 585 55 LEU HD2 H 0.813 0.02 1 586 55 LEU HD1 H 0.705 0.02 1 587 55 LEU C C 175.099 0.15 1 588 55 LEU CA C 52.648 0.15 1 589 55 LEU CB C 44.349 0.15 1 590 55 LEU CG C 27.137 0.15 1 591 55 LEU CD2 C 23.156 0.15 1 592 55 LEU CD1 C 26.287 0.15 1 593 55 LEU N N 128.434 0.15 1 594 56 ILE H H 8.402 0.02 1 595 56 ILE HA H 4.347 0.02 1 596 56 ILE HB H 1.86 0.02 1 597 56 ILE HG12 H 1.347 0.02 2 598 56 ILE HG13 H 1.279 0.02 2 599 56 ILE HG2 H 0.607 0.02 1 600 56 ILE HD1 H 0.626 0.02 1 601 56 ILE C C 176.007 0.15 1 602 56 ILE CA C 59.068 0.15 1 603 56 ILE CB C 36.368 0.15 1 604 56 ILE CG1 C 26.632 0.15 1 605 56 ILE CG2 C 17.48 0.15 1 606 56 ILE CD1 C 10.111 0.15 1 607 56 ILE N N 120.263 0.15 1 608 57 LEU H H 8.864 0.02 1 609 57 LEU HA H 4.488 0.02 1 610 57 LEU HB2 H 1.549 0.02 2 611 57 LEU HB3 H 1.447 0.02 2 612 57 LEU HG H 1.628 0.02 1 613 57 LEU HD2 H 0.729 0.02 1 614 57 LEU HD1 H 0.737 0.02 1 615 57 LEU C C 175.979 0.15 1 616 57 LEU CA C 53.884 0.15 1 617 57 LEU CB C 42.491 0.15 1 618 57 LEU CG C 27.046 0.15 1 619 57 LEU CD2 C 23.662 0.15 1 620 57 LEU CD1 C 26.42 0.15 1 621 57 LEU N N 129.019 0.15 1 622 58 ARG H H 8.494 0.02 1 623 58 ARG HA H 4.594 0.02 1 624 58 ARG HB2 H 1.919 0.02 2 625 58 ARG HB3 H 1.689 0.02 2 626 58 ARG HG2 H 1.615 0.02 2 627 58 ARG HG3 H 1.546 0.02 2 628 58 ARG HD2 H 3.148 0.02 1 629 58 ARG HD3 H 3.148 0.02 1 630 58 ARG C C 176.421 0.15 1 631 58 ARG CA C 55.408 0.15 1 632 58 ARG CB C 31.915 0.15 1 633 58 ARG CG C 27.742 0.15 1 634 58 ARG CD C 43.197 0.15 1 635 58 ARG N N 121.082 0.15 1 636 59 GLU H H 8.801 0.02 1 637 59 GLU HA H 4.444 0.02 1 638 59 GLU HB2 H 2.169 0.02 2 639 59 GLU HB3 H 2.089 0.02 2 640 59 GLU HG2 H 2.328 0.02 2 641 59 GLU HG3 H 2.329 0.02 2 642 59 GLU C C 176.856 0.15 1 643 59 GLU CA C 56.873 0.15 1 644 59 GLU CB C 30.301 0.15 1 645 59 GLU CG C 36.171 0.15 1 646 59 GLU N N 121.632 0.15 1 647 60 THR H H 8.298 0.02 1 648 60 THR HA H 4.3 0.02 1 649 60 THR HB H 4.324 0.02 1 650 60 THR HG2 H 1.157 0.02 1 651 60 THR C C 174.511 0.15 1 652 60 THR CA C 62.009 0.15 1 653 60 THR CB C 69.435 0.15 1 654 60 THR CG2 C 21.886 0.15 1 655 60 THR N N 112.442 0.15 1 656 61 GLU H H 8.337 0.02 1 657 61 GLU HA H 4.316 0.02 1 658 61 GLU HB2 H 2.107 0.02 2 659 61 GLU HB3 H 2.012 0.02 2 660 61 GLU HG2 H 2.295 0.02 1 661 61 GLU HG3 H 2.295 0.02 1 662 61 GLU C C 176.819 0.15 1 663 61 GLU CA C 56.973 0.15 1 664 61 GLU CB C 30.325 0.15 1 665 61 GLU CG C 36.351 0.15 1 666 61 GLU N N 121.796 0.15 1 667 62 ARG H H 8.393 0.02 1 668 62 ARG HA H 4.217 0.02 1 669 62 ARG HB2 H 1.841 0.02 2 670 62 ARG HB3 H 1.845 0.02 2 671 62 ARG HG2 H 1.675 0.02 2 672 62 ARG HG3 H 1.641 0.02 2 673 62 ARG HD2 H 3.208 0.02 2 674 62 ARG HD3 H 3.21 0.02 2 675 62 ARG C C 176.649 0.15 1 676 62 ARG CA C 57.138 0.15 1 677 62 ARG CB C 30.599 0.15 1 678 62 ARG CG C 27.221 0.15 1 679 62 ARG CD C 43.358 0.15 1 680 62 ARG N N 121.355 0.15 1 681 63 GLU H H 8.346 0.02 1 682 63 GLU HA H 4.293 0.02 1 683 63 GLU HB2 H 2.017 0.02 1 684 63 GLU HB3 H 2.017 0.02 1 685 63 GLU HG2 H 2.286 0.02 1 686 63 GLU HG3 H 2.286 0.02 1 687 63 GLU C C 176.432 0.15 1 688 63 GLU CA C 56.754 0.15 1 689 63 GLU CB C 30.492 0.15 1 690 63 GLU CG C 36.538 0.15 1 691 63 GLU N N 120.758 0.15 1 692 64 ALA H H 8.291 0.02 1 693 64 ALA HA H 4.279 0.02 1 694 64 ALA HB H 1.375 0.02 1 695 64 ALA C C 177.903 0.15 1 696 64 ALA CA C 52.875 0.15 1 697 64 ALA CB C 19.185 0.15 1 698 64 ALA N N 124.715 0.15 1 699 65 ARG H H 8.242 0.02 1 700 65 ARG HA H 4.271 0.02 1 701 65 ARG HB2 H 1.842 0.02 2 702 65 ARG HB3 H 1.713 0.02 2 703 65 ARG HG2 H 1.85 0.02 2 704 65 ARG HG3 H 1.648 0.02 2 705 65 ARG HD2 H 3.219 0.02 2 706 65 ARG HD3 H 3.211 0.02 2 707 65 ARG C C 176.649 0.15 1 708 65 ARG CA C 56.659 0.15 1 709 65 ARG CB C 30.936 0.15 1 710 65 ARG CG C 27.324 0.15 1 711 65 ARG CD C 43.38 0.15 1 712 65 ARG N N 119.883 0.15 1 713 66 GLU H H 8.426 0.02 1 714 66 GLU HA H 4.377 0.02 1 715 66 GLU HB2 H 2.003 0.02 1 716 66 GLU HB3 H 2.003 0.02 1 717 66 GLU HG2 H 2.226 0.02 1 718 66 GLU HG3 H 2.226 0.02 1 719 66 GLU C C 176.498 0.15 1 720 66 GLU CA C 56.875 0.15 1 721 66 GLU CB C 30.425 0.15 1 722 66 GLU CG C 36.33 0.15 1 723 66 GLU N N 121.961 0.15 1 724 67 ILE H H 8.332 0.02 1 725 67 ILE HA H 4.166 0.02 1 726 67 ILE HB H 1.871 0.02 1 727 67 ILE HG12 H 1.493 0.02 2 728 67 ILE HG13 H 1.156 0.02 2 729 67 ILE HG2 H 0.909 0.02 1 730 67 ILE HD1 H 0.815 0.02 1 731 67 ILE C C 176.304 0.15 1 732 67 ILE CA C 61.465 0.15 1 733 67 ILE CB C 38.961 0.15 1 734 67 ILE CG1 C 27.484 0.15 1 735 67 ILE CG2 C 17.747 0.15 1 736 67 ILE CD1 C 13.336 0.15 1 737 67 ILE N N 122.51 0.15 1 738 68 LYS H H 8.444 0.02 1 739 68 LYS HA H 4.35 0.02 1 740 68 LYS HB2 H 1.825 0.02 2 741 68 LYS HB3 H 1.819 0.02 2 742 68 LYS HG2 H 1.482 0.02 2 743 68 LYS HG3 H 1.434 0.02 2 744 68 LYS HD2 H 1.678 0.02 1 745 68 LYS HD3 H 1.678 0.02 1 746 68 LYS HE2 H 2.979 0.02 2 747 68 LYS HE3 H 2.981 0.02 2 748 68 LYS C C 176.883 0.15 1 749 68 LYS CA C 56.866 0.15 1 750 68 LYS CB C 33.068 0.15 1 751 68 LYS CG C 24.936 0.15 1 752 68 LYS CD C 29.119 0.15 1 753 68 LYS CE C 41.916 0.15 1 754 68 LYS N N 124.586 0.15 1 755 69 SER H H 8.317 0.02 1 756 69 SER HA H 4.352 0.02 1 757 69 SER HB2 H 3.884 0.02 2 758 69 SER HB3 H 3.863 0.02 2 759 69 SER C C 174.934 0.15 1 760 69 SER CA C 58.596 0.15 1 761 69 SER CB C 63.654 0.15 1 762 69 SER N N 116.751 0.15 1 763 70 ARG H H 8.459 0.02 1 764 70 ARG HA H 4.338 0.02 1 765 70 ARG HB2 H 1.917 0.02 2 766 70 ARG HB3 H 1.809 0.02 2 767 70 ARG HG2 H 1.721 0.02 2 768 70 ARG HG3 H 1.659 0.02 2 769 70 ARG HD2 H 3.215 0.02 1 770 70 ARG HD3 H 3.215 0.02 1 771 70 ARG C C 176.801 0.15 1 772 70 ARG CA C 56.783 0.15 1 773 70 ARG CB C 30.656 0.15 1 774 70 ARG CG C 27.23 0.15 1 775 70 ARG CD C 43.484 0.15 1 776 70 ARG N N 123.581 0.15 1 777 71 ARG H H 8.315 0.02 1 778 71 ARG HA H 4.264 0.02 1 779 71 ARG HB2 H 1.829 0.02 2 780 71 ARG HB3 H 1.782 0.02 2 781 71 ARG HG2 H 1.651 0.02 1 782 71 ARG HG3 H 1.651 0.02 1 783 71 ARG HD2 H 3.183 0.02 1 784 71 ARG HD3 H 3.183 0.02 1 785 71 ARG C C 176.372 0.15 1 786 71 ARG CA C 56.722 0.15 1 787 71 ARG CB C 30.672 0.15 1 788 71 ARG CG C 27.242 0.15 1 789 71 ARG CD C 43.324 0.15 1 790 71 ARG N N 121.967 0.15 1 791 72 ALA H H 8.272 0.02 1 792 72 ALA HA H 4.246 0.02 1 793 72 ALA HB H 1.407 0.02 1 794 72 ALA C C 177.951 0.15 1 795 72 ALA CA C 52.909 0.15 1 796 72 ALA CB C 19.036 0.15 1 797 72 ALA N N 124.828 0.15 1 798 73 ALA H H 8.239 0.02 5 799 73 ALA HA H 4.234 0.02 5 800 73 ALA HB H 1.404 0.02 5 801 73 ALA C C 177.933 0.15 5 802 73 ALA CA C 52.862 0.15 5 803 73 ALA CB C 18.995 0.15 5 804 73 ALA N N 123.047 0.15 5 805 74 ALA H H 8.152 0.02 5 806 74 ALA HA H 4.253 0.02 5 807 74 ALA HB H 1.4 0.02 5 808 74 ALA C C 177.978 0.15 5 809 74 ALA CA C 52.767 0.15 5 810 74 ALA CB C 18.996 0.15 5 811 74 ALA N N 122.406 0.15 5 812 75 LEU H H 8.051 0.02 1 813 75 LEU HA H 4.262 0.02 1 814 75 LEU HB2 H 1.62 0.02 2 815 75 LEU HB3 H 1.52 0.02 2 816 75 LEU HG H 1.614 0.02 1 817 75 LEU HD2 H 0.839 0.02 1 818 75 LEU HD1 H 0.897 0.02 1 819 75 LEU C C 177.473 0.15 1 820 75 LEU CA C 55.32 0.15 1 821 75 LEU CB C 42.333 0.15 1 822 75 LEU CG C 27.061 0.15 1 823 75 LEU CD2 C 23.401 0.15 1 824 75 LEU CD1 C 24.996 0.15 1 825 75 LEU N N 120.458 0.15 1 826 76 GLU H H 8.171 0.02 1 827 76 GLU HA H 4.184 0.02 1 828 76 GLU HB2 H 1.887 0.02 2 829 76 GLU HB3 H 1.899 0.02 2 830 76 GLU HG2 H 2.208 0.02 2 831 76 GLU HG3 H 2.144 0.02 2 832 76 GLU C C 176.224 0.15 1 833 76 GLU CA C 56.588 0.15 1 834 76 GLU CB C 30.251 0.15 1 835 76 GLU CG C 36.088 0.15 1 836 76 GLU N N 120.91 0.15 1 837 77 HIS H H 8.287 0.05 1 838 77 HIS HA H 4.596 0.05 1 839 77 HIS HB2 H 3.129 0.05 1 840 77 HIS HB3 H 3.129 0.05 1 841 77 HIS C C 173.835 0.15 1 842 77 HIS CA C 55.914 0.15 1 843 77 HIS CB C 30.132 0.15 1 844 77 HIS N N 119.667 0.15 1 845 78 HIS H H 8.172 0.05 1 846 78 HIS HA H 4.425 0.05 1 847 78 HIS C C 179.033 0.15 1 848 78 HIS CA C 57.24 0.15 1 849 78 HIS CB C 30.154 0.15 1 850 78 HIS N N 125.409 0.15 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 798,805 799,806 800,807 801,808 802,809 803,810 804,811 stop_ save_ ######################## # Coupling constants # ######################## save_JR19_JNH_1 _Saveframe_category coupling_constants loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 750 _Mol_system_component_name "RS28_PYRHO, JR19" 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_value_error 1 3JHNHA 4 ASP H 4 ASP HA 6.4121 1.5 2 3JHNHA 5 GLU H 5 GLU HA 6.3676 1.5 3 3JHNHA 7 TYR H 7 TYR HA 7.6814 1.5 4 3JHNHA 9 ALA H 9 ALA HA 7.9562 1.5 5 3JHNHA 11 VAL H 11 VAL HA 4.433 1.5 6 3JHNHA 12 ILE H 12 ILE HA 9.3657 1.5 7 3JHNHA 13 GLU H 13 GLU HA 6.2092 1.5 8 3JHNHA 15 ILE H 15 ILE HA 7.4048 1.5 9 3JHNHA 18 THR H 18 THR HA 7.3606 1.5 10 3JHNHA 20 THR H 20 THR HA 6.104 1.5 11 3JHNHA 21 THR H 21 THR HA 7.7158 1.5 12 3JHNHA 23 ASP H 23 ASP HA 6.9962 1.5 13 3JHNHA 24 VAL H 24 VAL HA 7.6109 1.5 14 3JHNHA 25 THR H 25 THR HA 8.4091 1.5 15 3JHNHA 27 VAL H 27 VAL HA 8.6001 1.5 16 3JHNHA 28 LYS H 28 LYS HA 8.4782 1.5 17 3JHNHA 29 VAL H 29 VAL HA 8.6249 1.5 18 3JHNHA 30 ARG H 30 ARG HA 8.5142 1.5 19 3JHNHA 31 ILE H 31 ILE HA 4.0022 1.5 20 3JHNHA 32 LEU H 32 LEU HA 6.9964 1.5 21 3JHNHA 33 GLU H 33 GLU HA 7.1061 1.5 22 3JHNHA 36 ASP H 36 ASP HA 7.3292 1.5 23 3JHNHA 37 LYS H 37 LYS HA 1.3022 1.5 24 3JHNHA 40 VAL H 40 VAL HA 7.9633 1.5 25 3JHNHA 43 ARG H 43 ARG HA 6.8454 1.5 26 3JHNHA 44 ASN H 44 ASN HA 7.4117 1.5 27 3JHNHA 45 VAL H 45 VAL HA 8.0191 1.5 28 3JHNHA 46 ARG H 46 ARG HA 8.2328 1.5 29 3JHNHA 50 ARG H 50 ARG HA 8.1337 1.5 30 3JHNHA 53 ASP H 53 ASP HA 4.0085 1.5 31 3JHNHA 54 ILE H 54 ILE HA 7.3989 1.5 32 3JHNHA 55 LEU H 55 LEU HA 8.4409 1.5 33 3JHNHA 56 ILE H 56 ILE HA 7.5537 1.5 34 3JHNHA 57 LEU H 57 LEU HA 7.1476 1.5 35 3JHNHA 62 ARG H 62 ARG HA 5.1081 1.5 36 3JHNHA 65 ARG H 65 ARG HA 5.5522 1.5 37 3JHNHA 66 GLU H 66 GLU HA 4.9678 1.5 38 3JHNHA 68 LYS H 68 LYS HA 3.8576 1.5 39 3JHNHA 69 SER H 69 SER HA 5.2768 1.5 40 3JHNHA 70 ARG H 70 ARG HA 6.7776 1.5 41 3JHNHA 73 VAL H 73 ALA HA 4.8617 1.5 42 3JHNHA 74 ARG H 74 ALA HA 5.1716 1.5 43 3JHNHA 75 LEU H 75 LEU HA 6.4819 1.5 44 3JHNHA 77 HIS H 77 HIS HA 5.5934 1.5 45 3JHNHA 78 HIS H 78 HIS HA 7.3894 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 8520220 _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 ; see: www-nmr.cabm.rutgers.edu/NMRsoftware/nmr_software.html ; save_ save_ref-7 _Saveframe_category citation _PubMed_ID 10212987 _Citation_full ; Cornilescu, G., Delaglio, F., Bax, A. (1999) J. Biomol. NMR 13, 289-302. ; save_ save_ref-8 _Saveframe_category citation _PubMed_ID 9367762 _Citation_full ; Guntert P, Mumenthaler C, Wuthrich K. (1997) J. Mol. Biol. 273, 283-98. ; save_ save_ref-9 _Saveframe_category citation _PubMed_ID . _Citation_full ; see: www-nmr.cabm.rutgers.edu/NMRsoftware/nmr_software.html ; save_