data_25446 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution Structure of KstB-PCP in kosinostatin biosynthesis ; _BMRB_accession_number 25446 _BMRB_flat_file_name bmr25446.str _Entry_type original _Submission_date 2015-01-20 _Accession_date 2015-01-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhao Bin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 474 "13C chemical shifts" 234 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-19 original BMRB . stop_ _Original_release_date 2016-01-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H and 15N Assigned Chemical Shifts for KstB-PCP ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhao Bin . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'KstB-PCP (holo)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label KstB-PCP $KstB-PCP PHOSPHOPANTETHEINE $entity_PNS stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_KstB-PCP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KstB-PCP _Molecular_mass 9699.999 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MQHASVIAQFVVEEFLPDVA PADVDVDLDLVDNGVIDSLG LLKVIAWLEDRFGIAADDVE LSPEHFRSIRSIDAFVVGAT TPPVEAKLQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 HIS 4 ALA 5 SER 6 VAL 7 ILE 8 ALA 9 GLN 10 PHE 11 VAL 12 VAL 13 GLU 14 GLU 15 PHE 16 LEU 17 PRO 18 ASP 19 VAL 20 ALA 21 PRO 22 ALA 23 ASP 24 VAL 25 ASP 26 VAL 27 ASP 28 LEU 29 ASP 30 LEU 31 VAL 32 ASP 33 ASN 34 GLY 35 VAL 36 ILE 37 ASP 38 SER 39 LEU 40 GLY 41 LEU 42 LEU 43 LYS 44 VAL 45 ILE 46 ALA 47 TRP 48 LEU 49 GLU 50 ASP 51 ARG 52 PHE 53 GLY 54 ILE 55 ALA 56 ALA 57 ASP 58 ASP 59 VAL 60 GLU 61 LEU 62 SER 63 PRO 64 GLU 65 HIS 66 PHE 67 ARG 68 SER 69 ILE 70 ARG 71 SER 72 ILE 73 ASP 74 ALA 75 PHE 76 VAL 77 VAL 78 GLY 79 ALA 80 THR 81 THR 82 PRO 83 PRO 84 VAL 85 GLU 86 ALA 87 LYS 88 LEU 89 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_PNS _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_PNS (4'-PHOSPHOPANTETHEINE)" _BMRB_code PNS _PDB_code PNS _Molecular_mass 358.348 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O23 O23 O . 0 . ? P24 P24 P . 0 . ? O25 O25 O . 0 . ? O26 O26 O . 0 . ? O27 O27 O . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? O33 O33 O . 0 . ? C34 C34 C . 0 . ? O35 O35 O . 0 . ? N36 N36 N . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? C39 C39 C . 0 . ? O40 O40 O . 0 . ? N41 N41 N . 0 . ? C42 C42 C . 0 . ? C43 C43 C . 0 . ? S44 S44 S . 0 . ? HOP1 HOP1 H . 0 . ? HOP2 HOP2 H . 0 . ? H282 H282 H . 0 . ? H281 H281 H . 0 . ? H303 H303 H . 0 . ? H302 H302 H . 0 . ? H301 H301 H . 0 . ? H313 H313 H . 0 . ? H312 H312 H . 0 . ? H311 H311 H . 0 . ? H32 H32 H . 0 . ? H33 H33 H . 0 . ? H36 H36 H . 0 . ? H372 H372 H . 0 . ? H371 H371 H . 0 . ? H382 H382 H . 0 . ? H381 H381 H . 0 . ? H41 H41 H . 0 . ? H422 H422 H . 0 . ? H421 H421 H . 0 . ? H431 H431 H . 0 . ? H432 H432 H . 0 . ? H44 H44 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING O23 P24 ? ? SING O23 HOP1 ? ? SING P24 O25 ? ? DOUB P24 O26 ? ? SING P24 O27 ? ? SING O25 HOP2 ? ? SING O27 C28 ? ? SING C28 C29 ? ? SING C28 H282 ? ? SING C28 H281 ? ? SING C29 C30 ? ? SING C29 C31 ? ? SING C29 C32 ? ? SING C30 H303 ? ? SING C30 H302 ? ? SING C30 H301 ? ? SING C31 H313 ? ? SING C31 H312 ? ? SING C31 H311 ? ? SING C32 O33 ? ? SING C32 C34 ? ? SING C32 H32 ? ? SING O33 H33 ? ? DOUB C34 O35 ? ? SING C34 N36 ? ? SING N36 C37 ? ? SING N36 H36 ? ? SING C37 C38 ? ? SING C37 H372 ? ? SING C37 H371 ? ? SING C38 C39 ? ? SING C38 H382 ? ? SING C38 H381 ? ? DOUB C39 O40 ? ? SING C39 N41 ? ? SING N41 C42 ? ? SING N41 H41 ? ? SING C42 C43 ? ? SING C42 H422 ? ? SING C42 H421 ? ? SING C43 S44 ? ? SING C43 H431 ? ? SING C43 H432 ? ? SING S44 H44 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $KstB-PCP 'Micromonospora sp. TP-A0468' 1182970 Bacteria . Micromonospora 'Micromonospora sp. TP-A0468' KstB2 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $KstB-PCP 'recombinant technology' . Escherichia coli Rosetta(DE3) pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '80mM phosphate, 50mM Sodium chloride' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KstB-PCP 2 mM '[U-99% 13C; U-99% 15N]' phosphate 80 mM 'natural abundance' 'Sodium chloride' 50 mM 'natural abundance' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer AGILENT _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_pH _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.76 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $pH _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name KstB-PCP _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET H H 8.777 . . 2 1 1 MET HA H 4.596 . . 3 1 1 MET HB2 H 1.999 . . 4 1 1 MET HB3 H 1.999 . . 5 1 1 MET HG2 H 2.523 . . 6 1 1 MET HG3 H 2.523 . . 7 1 1 MET CA C 55.755 . . 8 1 1 MET CB C 34.360 . . 9 1 1 MET N N 123.212 . . 10 2 2 GLN H H 9.634 . . 11 2 2 GLN HA H 4.130 . . 12 2 2 GLN HB2 H 1.471 . . 13 2 2 GLN HB3 H 1.515 . . 14 2 2 GLN HG2 H 1.970 . . 15 2 2 GLN HG3 H 1.970 . . 16 2 2 GLN HE21 H 6.887 . . 17 2 2 GLN HE22 H 7.452 . . 18 2 2 GLN CA C 57.549 . . 19 2 2 GLN CB C 30.162 . . 20 2 2 GLN CG C 33.640 . . 21 2 2 GLN N N 123.771 . . 22 2 2 GLN NE2 N 112.352 . . 23 3 3 HIS H H 9.946 . . 24 3 3 HIS HA H 5.184 . . 25 3 3 HIS HB2 H 3.096 . . 26 3 3 HIS HB3 H 3.391 . . 27 3 3 HIS CA C 55.003 . . 28 3 3 HIS CB C 31.088 . . 29 3 3 HIS N N 119.013 . . 30 4 4 ALA H H 7.524 . . 31 4 4 ALA HA H 3.891 . . 32 4 4 ALA HB H 1.566 . . 33 4 4 ALA CA C 56.560 . . 34 4 4 ALA CB C 18.792 . . 35 4 4 ALA N N 122.550 . . 36 5 5 SER H H 8.772 . . 37 5 5 SER HA H 4.295 . . 38 5 5 SER HB2 H 4.015 . . 39 5 5 SER HB3 H 4.015 . . 40 5 5 SER CA C 62.089 . . 41 5 5 SER CB C 62.421 . . 42 5 5 SER N N 112.310 . . 43 6 6 VAL H H 7.657 . . 44 6 6 VAL HA H 4.111 . . 45 6 6 VAL HB H 2.585 . . 46 6 6 VAL HG1 H 1.388 . . 47 6 6 VAL HG2 H 1.388 . . 48 6 6 VAL CA C 65.708 . . 49 6 6 VAL CB C 32.740 . . 50 6 6 VAL CG1 C 22.301 . . 51 6 6 VAL CG2 C 21.636 . . 52 6 6 VAL N N 122.625 . . 53 7 7 ILE H H 8.526 . . 54 7 7 ILE HA H 4.226 . . 55 7 7 ILE HB H 1.951 . . 56 7 7 ILE HG12 H 1.379 . . 57 7 7 ILE HG13 H 2.381 . . 58 7 7 ILE HG2 H 1.168 . . 59 7 7 ILE HD1 H 1.040 . . 60 7 7 ILE CA C 65.293 . . 61 7 7 ILE CB C 38.631 . . 62 7 7 ILE CG1 C 29.329 . . 63 7 7 ILE CG2 C 19.675 . . 64 7 7 ILE CD1 C 15.117 . . 65 7 7 ILE N N 121.536 . . 66 8 8 ALA H H 8.946 . . 67 8 8 ALA HA H 3.896 . . 68 8 8 ALA HB H 1.570 . . 69 8 8 ALA CA C 56.242 . . 70 8 8 ALA CB C 18.731 . . 71 8 8 ALA N N 121.229 . . 72 9 9 GLN H H 7.731 . . 73 9 9 GLN HA H 3.873 . . 74 9 9 GLN HB2 H 2.260 . . 75 9 9 GLN HB3 H 2.260 . . 76 9 9 GLN HG2 H 2.415 . . 77 9 9 GLN HG3 H 2.474 . . 78 9 9 GLN HE21 H 7.814 . . 79 9 9 GLN HE22 H 6.905 . . 80 9 9 GLN CA C 58.959 . . 81 9 9 GLN CB C 27.813 . . 82 9 9 GLN CG C 33.610 . . 83 9 9 GLN N N 114.998 . . 84 9 9 GLN NE2 N 112.882 . . 85 10 10 PHE H H 7.299 . . 86 10 10 PHE HA H 4.078 . . 87 10 10 PHE HB2 H 2.402 . . 88 10 10 PHE HB3 H 2.402 . . 89 10 10 PHE HD1 H 6.348 . . 90 10 10 PHE HD2 H 6.348 . . 91 10 10 PHE CA C 60.853 . . 92 10 10 PHE CB C 38.823 . . 93 10 10 PHE N N 120.075 . . 94 11 11 VAL H H 8.363 . . 95 11 11 VAL HA H 3.307 . . 96 11 11 VAL HB H 2.210 . . 97 11 11 VAL HG1 H 1.026 . . 98 11 11 VAL HG2 H 1.026 . . 99 11 11 VAL CA C 66.444 . . 100 11 11 VAL CB C 31.688 . . 101 11 11 VAL CG1 C 22.806 . . 102 11 11 VAL CG2 C 22.806 . . 103 11 11 VAL N N 117.458 . . 104 12 12 VAL H H 8.289 . . 105 12 12 VAL HA H 3.747 . . 106 12 12 VAL HB H 2.257 . . 107 12 12 VAL HG1 H 0.969 . . 108 12 12 VAL HG2 H 0.969 . . 109 12 12 VAL CA C 65.919 . . 110 12 12 VAL CB C 31.267 . . 111 12 12 VAL CG1 C 21.834 . . 112 12 12 VAL CG2 C 21.834 . . 113 12 12 VAL N N 117.722 . . 114 13 13 GLU H H 7.758 . . 115 13 13 GLU HA H 3.742 . . 116 13 13 GLU HB2 H 1.787 . . 117 13 13 GLU HB3 H 2.025 . . 118 13 13 GLU HG2 H 2.211 . . 119 13 13 GLU HG3 H 2.431 . . 120 13 13 GLU CA C 59.193 . . 121 13 13 GLU CB C 29.494 . . 122 13 13 GLU CG C 36.884 . . 123 13 13 GLU N N 117.827 . . 124 14 14 GLU H H 7.604 . . 125 14 14 GLU HA H 3.772 . . 126 14 14 GLU HB2 H 0.380 . . 127 14 14 GLU HB3 H 0.380 . . 128 14 14 GLU HG2 H 0.941 . . 129 14 14 GLU HG3 H 1.293 . . 130 14 14 GLU CA C 56.607 . . 131 14 14 GLU CB C 29.499 . . 132 14 14 GLU CG C 35.040 . . 133 14 14 GLU N N 113.425 . . 134 15 15 PHE H H 7.916 . . 135 15 15 PHE HA H 4.941 . . 136 15 15 PHE HB2 H 2.746 . . 137 15 15 PHE HB3 H 3.272 . . 138 15 15 PHE HD1 H 7.189 . . 139 15 15 PHE HD2 H 7.189 . . 140 15 15 PHE HE1 H 7.361 . . 141 15 15 PHE HE2 H 7.361 . . 142 15 15 PHE CA C 57.993 . . 143 15 15 PHE CB C 41.992 . . 144 15 15 PHE N N 114.097 . . 145 16 16 LEU H H 8.046 . . 146 16 16 LEU HA H 4.967 . . 147 16 16 LEU HB2 H 1.407 . . 148 16 16 LEU HB3 H 1.661 . . 149 16 16 LEU HG H 0.900 . . 150 16 16 LEU HD1 H 0.803 . . 151 16 16 LEU HD2 H 0.803 . . 152 16 16 LEU CA C 52.317 . . 153 16 16 LEU CB C 44.735 . . 154 16 16 LEU CD1 C 25.666 . . 155 16 16 LEU CD2 C 25.666 . . 156 16 16 LEU N N 121.405 . . 157 17 17 PRO HA H 4.374 . . 158 17 17 PRO HB3 H 2.184 . . 159 17 17 PRO HG2 H 1.836 . . 160 17 17 PRO HG3 H 1.836 . . 161 17 17 PRO HD2 H 3.234 . . 162 17 17 PRO HD3 H 3.550 . . 163 17 17 PRO CA C 64.665 . . 164 17 17 PRO CG C 27.439 . . 165 17 17 PRO CD C 49.816 . . 166 18 18 ASP H H 8.415 . . 167 18 18 ASP HA H 4.584 . . 168 18 18 ASP HB2 H 2.663 . . 169 18 18 ASP HB3 H 2.782 . . 170 18 18 ASP CB C 40.590 . . 171 18 18 ASP N N 116.413 . . 172 19 19 VAL H H 7.771 . . 173 19 19 VAL HA H 4.113 . . 174 19 19 VAL HB H 2.055 . . 175 19 19 VAL HG1 H 0.873 . . 176 19 19 VAL HG2 H 0.873 . . 177 19 19 VAL CA C 61.347 . . 178 19 19 VAL CB C 33.387 . . 179 19 19 VAL N N 122.077 . . 180 20 20 ALA H H 8.765 . . 181 20 20 ALA HA H 4.588 . . 182 20 20 ALA HB H 1.399 . . 183 20 20 ALA CA C 50.228 . . 184 20 20 ALA CB C 17.423 . . 185 20 20 ALA N N 129.197 . . 186 21 21 PRO HA H 4.074 . . 187 21 21 PRO HB2 H 2.038 . . 188 21 21 PRO HB3 H 2.038 . . 189 21 21 PRO HG2 H 1.730 . . 190 21 21 PRO HG3 H 2.239 . . 191 21 21 PRO HD2 H 3.888 . . 192 21 21 PRO HD3 H 3.888 . . 193 21 21 PRO CA C 66.141 . . 194 21 21 PRO CB C 31.338 . . 195 21 21 PRO CG C 27.330 . . 196 21 21 PRO CD C 50.041 . . 197 22 22 ALA H H 8.074 . . 198 22 22 ALA HA H 4.117 . . 199 22 22 ALA HB H 1.364 . . 200 22 22 ALA CA C 53.783 . . 201 22 22 ALA CB C 18.752 . . 202 22 22 ALA N N 115.949 . . 203 23 23 ASP H H 8.023 . . 204 23 23 ASP HA H 4.652 . . 205 23 23 ASP HB2 H 2.848 . . 206 23 23 ASP HB3 H 2.848 . . 207 23 23 ASP CA C 54.444 . . 208 23 23 ASP CB C 41.140 . . 209 23 23 ASP N N 115.451 . . 210 24 24 VAL H H 7.072 . . 211 24 24 VAL HA H 3.828 . . 212 24 24 VAL HB H 1.969 . . 213 24 24 VAL HG1 H 0.849 . . 214 24 24 VAL HG2 H 0.849 . . 215 24 24 VAL CA C 62.311 . . 216 24 24 VAL CB C 31.864 . . 217 24 24 VAL N N 121.382 . . 218 25 25 ASP H H 8.499 . . 219 25 25 ASP HA H 4.572 . . 220 25 25 ASP HB2 H 2.754 . . 221 25 25 ASP HB3 H 2.754 . . 222 25 25 ASP CA C 54.470 . . 223 25 25 ASP N N 129.258 . . 224 26 26 VAL H H 8.566 . . 225 26 26 VAL HA H 4.108 . . 226 26 26 VAL HB H 2.197 . . 227 26 26 VAL HG1 H 0.997 . . 228 26 26 VAL HG2 H 1.086 . . 229 26 26 VAL CA C 64.476 . . 230 26 26 VAL CB C 31.217 . . 231 26 26 VAL CG1 C 21.094 . . 232 26 26 VAL CG2 C 21.094 . . 233 26 26 VAL N N 121.736 . . 234 27 27 ASP H H 8.638 . . 235 27 27 ASP HA H 5.154 . . 236 27 27 ASP HB2 H 2.443 . . 237 27 27 ASP HB3 H 2.913 . . 238 27 27 ASP CA C 54.123 . . 239 27 27 ASP CB C 42.592 . . 240 27 27 ASP N N 116.233 . . 241 28 28 LEU H H 7.389 . . 242 28 28 LEU HA H 4.026 . . 243 28 28 LEU HB2 H 1.566 . . 244 28 28 LEU HB3 H 1.886 . . 245 28 28 LEU HG H 1.294 . . 246 28 28 LEU HD1 H 0.867 . . 247 28 28 LEU HD2 H 0.935 . . 248 28 28 LEU CA C 55.867 . . 249 28 28 LEU CB C 43.408 . . 250 28 28 LEU CG C 26.846 . . 251 28 28 LEU CD1 C 25.808 . . 252 28 28 LEU CD2 C 25.808 . . 253 28 28 LEU N N 125.046 . . 254 29 29 ASP H H 8.731 . . 255 29 29 ASP HA H 4.831 . . 256 29 29 ASP HB2 H 2.482 . . 257 29 29 ASP HB3 H 2.836 . . 258 29 29 ASP N N 125.807 . . 259 30 30 LEU H H 9.744 . . 260 30 30 LEU HA H 3.898 . . 261 30 30 LEU HB2 H 1.238 . . 262 30 30 LEU HB3 H 1.685 . . 263 30 30 LEU HG H 2.102 . . 264 30 30 LEU HD1 H 0.734 . . 265 30 30 LEU CA C 56.419 . . 266 30 30 LEU CB C 42.123 . . 267 30 30 LEU CG C 26.689 . . 268 30 30 LEU CD1 C 21.939 . . 269 30 30 LEU CD2 C 21.939 . . 270 30 30 LEU N N 130.007 . . 271 31 31 VAL H H 8.166 . . 272 31 31 VAL HA H 4.226 . . 273 31 31 VAL HB H 2.189 . . 274 31 31 VAL HG1 H 0.914 . . 275 31 31 VAL HG2 H 0.914 . . 276 31 31 VAL CA C 64.391 . . 277 31 31 VAL CB C 32.181 . . 278 31 31 VAL CG1 C 22.313 . . 279 31 31 VAL CG2 C 22.313 . . 280 31 31 VAL N N 121.093 . . 281 32 32 ASP H H 9.365 . . 282 32 32 ASP HA H 4.364 . . 283 32 32 ASP HB2 H 2.528 . . 284 32 32 ASP HB3 H 2.528 . . 285 32 32 ASP CA C 57.119 . . 286 32 32 ASP CB C 40.760 . . 287 32 32 ASP N N 124.657 . . 288 33 33 ASN H H 7.423 . . 289 33 33 ASN HA H 4.740 . . 290 33 33 ASN HB2 H 2.737 . . 291 33 33 ASN HB3 H 2.886 . . 292 33 33 ASN HD21 H 6.902 . . 293 33 33 ASN HD22 H 8.206 . . 294 33 33 ASN CA C 53.812 . . 295 33 33 ASN CB C 39.106 . . 296 33 33 ASN N N 111.260 . . 297 33 33 ASN ND2 N 114.120 . . 298 34 34 GLY H H 7.648 . . 299 34 34 GLY HA2 H 3.871 . . 300 34 34 GLY HA3 H 3.950 . . 301 34 34 GLY CA C 46.624 . . 302 34 34 GLY N N 106.935 . . 303 35 35 VAL H H 7.838 . . 304 35 35 VAL HA H 3.780 . . 305 35 35 VAL HB H 2.191 . . 306 35 35 VAL HG1 H 0.800 . . 307 35 35 VAL HG2 H 0.914 . . 308 35 35 VAL CA C 65.025 . . 309 35 35 VAL CB C 31.789 . . 310 35 35 VAL CG1 C 22.058 . . 311 35 35 VAL CG2 C 22.058 . . 312 35 35 VAL N N 120.307 . . 313 36 36 ILE H H 7.337 . . 314 36 36 ILE HA H 3.759 . . 315 36 36 ILE HB H 1.198 . . 316 36 36 ILE HG12 H -0.275 . . 317 36 36 ILE HG13 H 0.947 . . 318 36 36 ILE HG2 H 0.434 . . 319 36 36 ILE HD1 H 0.416 . . 320 36 36 ILE CA C 60.576 . . 321 36 36 ILE CB C 39.225 . . 322 36 36 ILE CG1 C 26.300 . . 323 36 36 ILE CG2 C 16.849 . . 324 36 36 ILE CD1 C 13.070 . . 325 36 36 ILE N N 116.154 . . 326 37 37 ASP H H 7.921 . . 327 37 37 ASP HA H 4.729 . . 328 37 37 ASP HB2 H 2.711 . . 329 37 37 ASP HB3 H 3.297 . . 330 37 37 ASP CA C 51.637 . . 331 37 37 ASP CB C 41.251 . . 332 37 37 ASP N N 126.730 . . 333 38 38 SER CA C 61.062 . . 334 38 38 SER HA H 4.122 . . 335 38 38 SER H H 8.707 . . 336 38 38 SER N N 113.176 . . 337 39 39 LEU H H 7.675 . . 338 39 39 LEU HA H 4.273 . . 339 39 39 LEU HB2 H 1.691 . . 340 39 39 LEU HB3 H 1.923 . . 341 39 39 LEU HG H 0.000 . . 342 39 39 LEU HD1 H 0.955 . . 343 39 39 LEU HD2 H 0.998 . . 344 39 39 LEU CA C 57.370 . . 345 39 39 LEU CB C 41.259 . . 346 39 39 LEU CD1 C 25.067 . . 347 39 39 LEU CD2 C 24.898 . . 348 39 39 LEU N N 122.521 . . 349 40 40 GLY H H 8.776 . . 350 40 40 GLY HA2 H 4.012 . . 351 40 40 GLY HA3 H 4.093 . . 352 40 40 GLY CA C 48.120 . . 353 40 40 GLY N N 111.971 . . 354 41 41 LEU H H 8.551 . . 355 41 41 LEU HA H 3.845 . . 356 41 41 LEU HB2 H 1.569 . . 357 41 41 LEU HB3 H 1.700 . . 358 41 41 LEU HG H 1.545 . . 359 41 41 LEU HD1 H 0.763 . . 360 41 41 LEU CA C 58.265 . . 361 41 41 LEU CB C 41.579 . . 362 41 41 LEU CG C 26.863 . . 363 41 41 LEU CD1 C 24.540 . . 364 41 41 LEU CD2 C 24.540 . . 365 41 41 LEU N N 122.579 . . 366 42 42 LEU H H 7.213 . . 367 42 42 LEU HA H 4.009 . . 368 42 42 LEU HB2 H 1.585 . . 369 42 42 LEU HB3 H 2.060 . . 370 42 42 LEU HG H 1.988 . . 371 42 42 LEU HD1 H 0.911 . . 372 42 42 LEU HD2 H 0.995 . . 373 42 42 LEU CA C 58.101 . . 374 42 42 LEU CB C 40.947 . . 375 42 42 LEU CD1 C 25.289 . . 376 42 42 LEU CD2 C 25.289 . . 377 42 42 LEU N N 116.126 . . 378 43 43 LYS H H 7.664 . . 379 43 43 LYS HA H 4.282 . . 380 43 43 LYS HB2 H 2.132 . . 381 43 43 LYS HB3 H 2.420 . . 382 43 43 LYS HG2 H 1.568 . . 383 43 43 LYS HG3 H 1.764 . . 384 43 43 LYS HD2 H 1.698 . . 385 43 43 LYS HD3 H 1.698 . . 386 43 43 LYS HE2 H 2.919 . . 387 43 43 LYS HE3 H 2.919 . . 388 43 43 LYS CA C 59.570 . . 389 43 43 LYS CB C 32.537 . . 390 43 43 LYS CG C 25.470 . . 391 43 43 LYS CD C 29.555 . . 392 43 43 LYS CE C 41.889 . . 393 43 43 LYS N N 119.793 . . 394 44 44 VAL H H 8.278 . . 395 44 44 VAL HA H 3.937 . . 396 44 44 VAL HB H 2.424 . . 397 44 44 VAL HG1 H 0.927 . . 398 44 44 VAL HG2 H 1.312 . . 399 44 44 VAL CA C 66.818 . . 400 44 44 VAL CB C 31.559 . . 401 44 44 VAL CG2 C 22.746 . . 402 44 44 VAL N N 121.147 . . 403 45 45 ILE H H 8.127 . . 404 45 45 ILE HA H 3.405 . . 405 45 45 ILE HB H 1.718 . . 406 45 45 ILE HG12 H 0.000 . . 407 45 45 ILE HG13 H 1.334 . . 408 45 45 ILE HG2 H 0.845 . . 409 45 45 ILE HD1 H 0.585 . . 410 45 45 ILE CA C 66.061 . . 411 45 45 ILE CB C 38.239 . . 412 45 45 ILE CG2 C 17.411 . . 413 45 45 ILE CD1 C 13.609 . . 414 45 45 ILE N N 119.222 . . 415 46 46 ALA H H 7.811 . . 416 46 46 ALA HA H 4.232 . . 417 46 46 ALA HB H 1.555 . . 418 46 46 ALA CA C 54.960 . . 419 46 46 ALA CB C 18.340 . . 420 46 46 ALA N N 121.011 . . 421 47 47 TRP H H 8.094 . . 422 47 47 TRP HA H 4.235 . . 423 47 47 TRP HB2 H 2.976 . . 424 47 47 TRP HB3 H 3.018 . . 425 47 47 TRP HE1 H 9.948 . . 426 47 47 TRP HE3 H 7.250 . . 427 47 47 TRP HZ3 H 6.878 . . 428 47 47 TRP HH2 H 6.941 . . 429 47 47 TRP CA C 61.834 . . 430 47 47 TRP CB C 28.220 . . 431 47 47 TRP N N 121.158 . . 432 47 47 TRP NE1 N 128.467 . . 433 48 48 LEU H H 8.704 . . 434 48 48 LEU HA H 3.573 . . 435 48 48 LEU HB2 H 1.306 . . 436 48 48 LEU HB3 H 2.198 . . 437 48 48 LEU HG H 2.240 . . 438 48 48 LEU HD1 H 0.859 . . 439 48 48 LEU HD2 H 0.893 . . 440 48 48 LEU CA C 58.192 . . 441 48 48 LEU CB C 42.254 . . 442 48 48 LEU CG C 26.356 . . 443 48 48 LEU CD1 C 24.453 . . 444 48 48 LEU CD2 C 27.513 . . 445 48 48 LEU N N 118.890 . . 446 49 49 GLU H H 7.808 . . 447 49 49 GLU HA H 4.046 . . 448 49 49 GLU HB2 H 2.162 . . 449 49 49 GLU HB3 H 2.266 . . 450 49 49 GLU HG2 H 2.211 . . 451 49 49 GLU HG3 H 2.234 . . 452 49 49 GLU CA C 59.708 . . 453 49 49 GLU CB C 29.616 . . 454 49 49 GLU N N 118.917 . . 455 50 50 ASP H H 7.677 . . 456 50 50 ASP HA H 4.240 . . 457 50 50 ASP HB2 H 2.506 . . 458 50 50 ASP HB3 H 2.663 . . 459 50 50 ASP CA C 57.009 . . 460 50 50 ASP CB C 42.377 . . 461 50 50 ASP N N 119.614 . . 462 51 51 ARG H H 8.876 . . 463 51 51 ARG HA H 3.725 . . 464 51 51 ARG HB2 H 0.217 . . 465 51 51 ARG HB3 H 0.622 . . 466 51 51 ARG HG2 H -0.254 . . 467 51 51 ARG HG3 H 0.430 . . 468 51 51 ARG HD2 H 2.679 . . 469 51 51 ARG HD3 H 2.847 . . 470 51 51 ARG HH11 H 6.991 . . 471 51 51 ARG CA C 56.288 . . 472 51 51 ARG CB C 29.284 . . 473 51 51 ARG CG C 25.586 . . 474 51 51 ARG N N 116.918 . . 475 51 51 ARG NE N 117.547 . . 476 52 52 PHE H H 7.330 . . 477 52 52 PHE HA H 4.657 . . 478 52 52 PHE HB2 H 2.633 . . 479 52 52 PHE HB3 H 3.096 . . 480 52 52 PHE CA C 57.050 . . 481 52 52 PHE CB C 40.752 . . 482 52 52 PHE N N 112.278 . . 483 53 53 GLY H H 7.411 . . 484 53 53 GLY HA2 H 3.943 . . 485 53 53 GLY HA3 H 3.991 . . 486 53 53 GLY CA C 46.646 . . 487 53 53 GLY N N 109.717 . . 488 54 54 ILE H H 6.901 . . 489 54 54 ILE HA H 3.943 . . 490 54 54 ILE HB H 1.456 . . 491 54 54 ILE HG12 H 1.371 . . 492 54 54 ILE HG13 H 1.371 . . 493 54 54 ILE HG2 H 0.826 . . 494 54 54 ILE HD1 H 0.681 . . 495 54 54 ILE CA C 60.600 . . 496 54 54 ILE CB C 39.509 . . 497 54 54 ILE CG2 C 17.499 . . 498 54 54 ILE CD1 C 15.225 . . 499 54 54 ILE N N 119.148 . . 500 55 55 ALA H H 8.538 . . 501 55 55 ALA HA H 4.402 . . 502 55 55 ALA HB H 1.396 . . 503 55 55 ALA CA C 51.648 . . 504 55 55 ALA N N 129.774 . . 505 56 56 ALA H H 8.620 . . 506 56 56 ALA HA H 4.273 . . 507 56 56 ALA HB H 1.380 . . 508 56 56 ALA CA C 53.612 . . 509 56 56 ALA CB C 19.122 . . 510 56 56 ALA N N 126.034 . . 511 57 57 ASP H H 8.321 . . 512 57 57 ASP HA H 4.476 . . 513 57 57 ASP HB2 H 2.636 . . 514 57 57 ASP HB3 H 2.636 . . 515 57 57 ASP CA C 55.170 . . 516 57 57 ASP N N 115.649 . . 517 58 58 ASP H H 7.971 . . 518 58 58 ASP HA H 4.668 . . 519 58 58 ASP HB2 H 2.777 . . 520 58 58 ASP HB3 H 2.777 . . 521 58 58 ASP CA C 54.802 . . 522 58 58 ASP N N 118.298 . . 523 59 59 VAL H H 7.700 . . 524 59 59 VAL HA H 4.209 . . 525 59 59 VAL HB H 2.173 . . 526 59 59 VAL HG1 H 0.950 . . 527 59 59 VAL HG2 H 0.950 . . 528 59 59 VAL CA C 62.070 . . 529 59 59 VAL CB C 33.330 . . 530 59 59 VAL N N 118.443 . . 531 60 60 GLU H H 8.416 . . 532 60 60 GLU HA H 4.283 . . 533 60 60 GLU HB2 H 2.075 . . 534 60 60 GLU HG2 H 2.213 . . 535 60 60 GLU HG3 H 2.328 . . 536 60 60 GLU CA C 56.318 . . 537 60 60 GLU CB C 29.877 . . 538 60 60 GLU CG C 36.345 . . 539 60 60 GLU N N 122.777 . . 540 61 61 LEU H H 8.249 . . 541 61 61 LEU HA H 4.357 . . 542 61 61 LEU HB2 H 1.561 . . 543 61 61 LEU HB3 H 1.718 . . 544 61 61 LEU HD1 H 0.871 . . 545 61 61 LEU HD2 H 0.926 . . 546 61 61 LEU CA C 55.162 . . 547 61 61 LEU CB C 41.845 . . 548 61 61 LEU CG C 0.000 . . 549 61 61 LEU N N 124.910 . . 550 62 62 SER H H 8.025 . . 551 62 62 SER HA H 4.816 . . 552 62 62 SER HB2 H 3.670 . . 553 62 62 SER HB3 H 3.833 . . 554 62 62 SER CB C 63.963 . . 555 62 62 SER N N 118.228 . . 556 63 63 PRO HA H 4.254 . . 557 63 63 PRO HB3 H 2.269 . . 558 63 63 PRO HG2 H 1.988 . . 559 63 63 PRO HG3 H 1.988 . . 560 63 63 PRO HD2 H 3.838 . . 561 63 63 PRO HD3 H 3.838 . . 562 63 63 PRO CA C 64.894 . . 563 63 63 PRO CD C 50.941 . . 564 64 64 GLU H H 8.310 . . 565 64 64 GLU HA H 3.867 . . 566 64 64 GLU HB3 H 1.829 . . 567 64 64 GLU HG2 H 1.935 . . 568 64 64 GLU HG3 H 2.057 . . 569 64 64 GLU CA C 58.746 . . 570 64 64 GLU CB C 28.707 . . 571 64 64 GLU CG C 35.543 . . 572 64 64 GLU N N 116.457 . . 573 65 65 HIS H H 7.324 . . 574 65 65 HIS HA H 4.297 . . 575 65 65 HIS HB2 H 1.716 . . 576 65 65 HIS HB3 H 2.164 . . 577 65 65 HIS HD2 H 7.034 . . 578 65 65 HIS CA C 57.365 . . 579 65 65 HIS CB C 29.607 . . 580 65 65 HIS N N 114.998 . . 581 66 66 PHE H H 7.245 . . 582 66 66 PHE HA H 4.782 . . 583 66 66 PHE HB2 H 2.569 . . 584 66 66 PHE HB3 H 3.289 . . 585 66 66 PHE HD1 H 7.004 . . 586 66 66 PHE HD2 H 7.004 . . 587 66 66 PHE HE1 H 6.596 . . 588 66 66 PHE HE2 H 6.596 . . 589 66 66 PHE HZ H 6.792 . . 590 66 66 PHE CA C 55.666 . . 591 66 66 PHE CB C 38.984 . . 592 66 66 PHE N N 115.965 . . 593 67 67 ARG H H 6.632 . . 594 67 67 ARG HA H 4.084 . . 595 67 67 ARG HB2 H 1.782 . . 596 67 67 ARG HB3 H 2.000 . . 597 67 67 ARG HG2 H 1.541 . . 598 67 67 ARG HG3 H 1.760 . . 599 67 67 ARG HD2 H 3.226 . . 600 67 67 ARG HD3 H 3.226 . . 601 67 67 ARG HE H 8.151 . . 602 67 67 ARG CA C 58.291 . . 603 67 67 ARG CB C 31.637 . . 604 67 67 ARG CG C 28.273 . . 605 67 67 ARG CD C 43.192 . . 606 67 67 ARG N N 112.179 . . 607 68 68 SER H H 8.139 . . 608 68 68 SER HA H 4.985 . . 609 68 68 SER HB2 H 3.785 . . 610 68 68 SER HB3 H 4.384 . . 611 68 68 SER CA C 55.664 . . 612 68 68 SER CB C 67.608 . . 613 68 68 SER N N 109.181 . . 614 69 69 ILE H H 9.770 . . 615 69 69 ILE HA H 3.682 . . 616 69 69 ILE HB H 2.013 . . 617 69 69 ILE HG12 H 1.100 . . 618 69 69 ILE HG13 H 2.016 . . 619 69 69 ILE HG2 H 1.067 . . 620 69 69 ILE HD1 H 0.912 . . 621 69 69 ILE CA C 66.738 . . 622 69 69 ILE CB C 36.988 . . 623 69 69 ILE CG1 C 29.676 . . 624 69 69 ILE CG2 C 17.272 . . 625 69 69 ILE CD1 C 13.642 . . 626 69 69 ILE N N 122.526 . . 627 70 70 ARG H H 8.860 . . 628 70 70 ARG HA H 3.968 . . 629 70 70 ARG HB3 H 1.775 . . 630 70 70 ARG HG2 H 1.183 . . 631 70 70 ARG HG3 H 1.472 . . 632 70 70 ARG HD2 H 3.004 . . 633 70 70 ARG HD3 H 3.422 . . 634 70 70 ARG HE H 9.454 . . 635 70 70 ARG CA C 60.329 . . 636 70 70 ARG CB C 30.300 . . 637 70 70 ARG CG C 27.221 . . 638 70 70 ARG CD C 42.716 . . 639 70 70 ARG N N 118.671 . . 640 71 71 SER H H 8.534 . . 641 71 71 SER HA H 4.346 . . 642 71 71 SER HB2 H 3.941 . . 643 71 71 SER HB3 H 4.113 . . 644 71 71 SER CB C 62.962 . . 645 71 71 SER N N 117.722 . . 646 72 72 ILE H H 8.789 . . 647 72 72 ILE HA H 3.925 . . 648 72 72 ILE HB H 2.079 . . 649 72 72 ILE HG12 H 1.074 . . 650 72 72 ILE HG13 H 2.393 . . 651 72 72 ILE HG2 H 1.116 . . 652 72 72 ILE HD1 H 0.781 . . 653 72 72 ILE CA C 66.745 . . 654 72 72 ILE CB C 37.361 . . 655 72 72 ILE CG1 C 31.487 . . 656 72 72 ILE CG2 C 18.753 . . 657 72 72 ILE CD1 C 12.209 . . 658 72 72 ILE N N 127.380 . . 659 73 73 ASP H H 8.699 . . 660 73 73 ASP HA H 4.012 . . 661 73 73 ASP HB2 H 2.475 . . 662 73 73 ASP HB3 H 2.837 . . 663 73 73 ASP CA C 59.100 . . 664 73 73 ASP CB C 43.680 . . 665 73 73 ASP N N 121.443 . . 666 74 74 ALA H H 8.042 . . 667 74 74 ALA HA H 4.039 . . 668 74 74 ALA HB H 1.602 . . 669 74 74 ALA CA C 55.235 . . 670 74 74 ALA CB C 17.949 . . 671 74 74 ALA N N 118.799 . . 672 75 75 PHE H H 8.369 . . 673 75 75 PHE HA H 4.045 . . 674 75 75 PHE HB2 H 3.057 . . 675 75 75 PHE HB3 H 3.379 . . 676 75 75 PHE HD1 H 6.674 . . 677 75 75 PHE HD2 H 6.674 . . 678 75 75 PHE HE1 H 6.843 . . 679 75 75 PHE HE2 H 6.843 . . 680 75 75 PHE CA C 60.951 . . 681 75 75 PHE CB C 38.871 . . 682 75 75 PHE N N 121.125 . . 683 76 76 VAL H H 8.555 . . 684 76 76 VAL HA H 2.950 . . 685 76 76 VAL HB H 1.829 . . 686 76 76 VAL HG1 H -0.402 . . 687 76 76 VAL HG2 H 0.588 . . 688 76 76 VAL CA C 66.829 . . 689 76 76 VAL CB C 31.227 . . 690 76 76 VAL CG1 C 20.665 . . 691 76 76 VAL CG2 C 23.446 . . 692 76 76 VAL N N 120.715 . . 693 77 77 VAL H H 8.770 . . 694 77 77 VAL HA H 3.493 . . 695 77 77 VAL HB H 2.038 . . 696 77 77 VAL HG1 H 0.893 . . 697 77 77 VAL HG2 H 1.101 . . 698 77 77 VAL CA C 66.778 . . 699 77 77 VAL CB C 31.866 . . 700 77 77 VAL CG2 C 23.483 . . 701 77 77 VAL N N 121.286 . . 702 78 78 GLY H H 7.976 . . 703 78 78 GLY HA2 H 3.817 . . 704 78 78 GLY HA3 H 3.817 . . 705 78 78 GLY CA C 46.632 . . 706 78 78 GLY N N 106.349 . . 707 79 79 ALA H H 7.647 . . 708 79 79 ALA HA H 4.207 . . 709 79 79 ALA HB H 0.972 . . 710 79 79 ALA CA C 52.796 . . 711 79 79 ALA CB C 19.266 . . 712 79 79 ALA N N 120.998 . . 713 80 80 THR H H 7.469 . . 714 80 80 THR HA H 4.454 . . 715 80 80 THR HB H 4.410 . . 716 80 80 THR HG2 H 1.139 . . 717 80 80 THR CA C 61.337 . . 718 80 80 THR CB C 70.703 . . 719 80 80 THR CG2 C 21.445 . . 720 80 80 THR N N 107.402 . . 721 81 81 THR H H 7.684 . . 722 81 81 THR HA H 4.668 . . 723 81 81 THR HB H 4.138 . . 724 81 81 THR HG2 H 1.250 . . 725 81 81 THR CA C 60.448 . . 726 81 81 THR CB C 70.062 . . 727 81 81 THR CG2 C 21.147 . . 728 81 81 THR N N 119.746 . . 729 82 82 PRO HA H 4.699 . . 730 82 82 PRO HB3 H 2.377 . . 731 82 82 PRO HG3 H 1.973 . . 732 82 82 PRO HD2 H 3.800 . . 733 82 82 PRO HD3 H 3.935 . . 734 82 82 PRO CA C 61.610 . . 735 82 82 PRO CB C 31.004 . . 736 82 82 PRO CD C 51.167 . . 737 83 83 PRO HA H 4.473 . . 738 83 83 PRO HB2 H 1.911 . . 739 83 83 PRO HB3 H 2.293 . . 740 83 83 PRO HG2 H 2.033 . . 741 83 83 PRO HG3 H 2.033 . . 742 83 83 PRO HD3 H 3.828 . . 743 83 83 PRO CA C 62.811 . . 744 83 83 PRO CB C 32.081 . . 745 83 83 PRO CG C 27.410 . . 746 83 83 PRO CD C 50.576 . . 747 84 84 VAL H H 8.240 . . 748 84 84 VAL HA H 4.047 . . 749 84 84 VAL HB H 2.042 . . 750 84 84 VAL HG1 H 0.945 . . 751 84 84 VAL HG2 H 0.945 . . 752 84 84 VAL CA C 62.313 . . 753 84 84 VAL CB C 32.872 . . 754 84 84 VAL N N 120.611 . . 755 85 85 GLU H H 8.434 . . 756 85 85 GLU N N 125.076 . . 757 86 86 ALA H H 8.340 . . 758 86 86 ALA HB H 4.293 . . 759 86 86 ALA CA C 52.288 . . 760 86 86 ALA N N 126.280 . . 761 87 87 LYS H H 8.334 . . 762 87 87 LYS HB2 H 1.750 . . 763 87 87 LYS HB3 H 1.820 . . 764 87 87 LYS HG2 H 1.404 . . 765 87 87 LYS HG3 H 1.404 . . 766 87 87 LYS HE2 H 2.989 . . 767 87 87 LYS HE3 H 2.989 . . 768 87 87 LYS CB C 33.204 . . 769 87 87 LYS CG C 24.685 . . 770 87 87 LYS CE C 42.144 . . 771 87 87 LYS N N 121.709 . . 772 88 88 LEU H H 8.435 . . 773 88 88 LEU HA H 0.000 . . 774 88 88 LEU HB2 H 0.000 . . 775 88 88 LEU HB3 H 0.000 . . 776 88 88 LEU HG H 0.000 . . 777 88 88 LEU HD1 H 0.000 . . 778 88 88 LEU HD2 H 0.000 . . 779 88 88 LEU N N 125.379 . . 780 89 89 GLN H H 7.887 . . 781 89 89 GLN HA H 4.133 . . 782 89 89 GLN HB2 H 1.880 . . 783 89 89 GLN HB3 H 2.034 . . 784 89 89 GLN CA C 57.787 . . 785 89 89 GLN CB C 31.321 . . 786 89 89 GLN N N 126.447 . . stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $pH _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name KstB-PCP _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1' 1 MET H H 8.330 . . 2 1' 1 MET HA H 4.527 . . 3 1' 1 MET HB2 H 1.969 . . 4 1' 1 MET HB3 H 1.969 . . 5 1' 1 MET HG2 H 2.273 . . 6 1' 1 MET HG3 H 2.428 . . 7 1' 1 MET N N 120.505 . . 8 2b 2 GLN HB2 H 1.473 . . 9 2b 2 GLN HB3 H 1.473 . . 10 2b 2 GLN CB C 30.152 . . 11 4b 4 ALA H H 7.606 . . 12 9 9 GLN HE21 H 7.799 . . stop_ save_