data_27069 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side-chain 1H, 15N, and 13C resonance assignments of a novel Staphylococcal inhibitor of Myeloperoxidase ; _BMRB_accession_number 27069 _BMRB_flat_file_name bmr27069.str _Entry_type original _Submission_date 2017-04-11 _Accession_date 2017-04-11 _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 Ploscariu Nicoleta T. . 2 Herrera Alvaro I. . 3 Prakash Om V. . 4 Geisbrecht Brian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 73 "13C chemical shifts" 192 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-01 update BMRB 'update entry citation' 2017-09-15 original author 'original release' stop_ _Original_release_date 2017-04-11 save_ ############################# # Citation for this entry # ############################# save_citation1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone and side-chain (1)H, (15)N, and (13)C resonance assignments of a novel Staphylococcal inhibitor of myeloperoxidase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28815423 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ploscariu Nicoleta T. . 2 Herrera Alvaro I. . 3 Jayanthi Srinivas . . 4 'Suresh Kumar' Thallapuranam K. . 5 Geisbrecht Brian V. . 6 Prakash Om . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 11 _Journal_issue 2 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 285 _Page_last 288 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SPIN _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SPIN wt' $SPIN_wt 'MPO inhibitor' $entity_MPO 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_SPIN_wt _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SPIN_wt _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; GSTKVYSQNGLVLHDDANFL EHELSYIDVLLDKNADQATK DNLRSYFADKGLHSIKDIIN KAKQDGFDVSKYEHVK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 THR 4 LYS 5 VAL 6 TYR 7 SER 8 GLN 9 ASN 10 GLY 11 LEU 12 VAL 13 LEU 14 HIS 15 ASP 16 ASP 17 ALA 18 ASN 19 PHE 20 LEU 21 GLU 22 HIS 23 GLU 24 LEU 25 SER 26 TYR 27 ILE 28 ASP 29 VAL 30 LEU 31 LEU 32 ASP 33 LYS 34 ASN 35 ALA 36 ASP 37 GLN 38 ALA 39 THR 40 LYS 41 ASP 42 ASN 43 LEU 44 ARG 45 SER 46 TYR 47 PHE 48 ALA 49 ASP 50 LYS 51 GLY 52 LEU 53 HIS 54 SER 55 ILE 56 LYS 57 ASP 58 ILE 59 ILE 60 ASN 61 LYS 62 ALA 63 LYS 64 GLN 65 ASP 66 GLY 67 PHE 68 ASP 69 VAL 70 SER 71 LYS 72 TYR 73 GLU 74 HIS 75 VAL 76 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_MPO _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '3[N-MORPHOLINO]PROPANE SULFONIC ACID' _BMRB_code MPO _PDB_code MPO _Molecular_mass 209.263 _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 S1 S1 S . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O4 O4 O . 0 . ? N1 N1 N . 0 . ? C1 C1 C . 0 . ? O3 O3 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? HO3 HO3 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H71 H71 H . 0 . ? H72 H72 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 DOUB S1 O1 ? ? DOUB S1 O2 ? ? SING S1 C1 ? ? SING S1 O3 ? ? SING O4 C5 ? ? SING O4 C6 ? ? SING N1 C3 ? ? SING N1 C4 ? ? SING N1 C7 ? ? SING C1 C2 ? ? SING C1 H11 ? ? SING C1 H12 ? ? SING O3 HO3 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 H71 ? ? SING C7 H72 ? ? 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 $SPIN_wt 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus 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 $SPIN_wt 'recombinant technology' . Escherichia coli . pT7HMT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SPIN_wt 1 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 273 . K 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 C 13 protons ppm 4.74 internal indirect . . . 0.25144953 water H 1 protons ppm 4.74 internal direct . . . 1.0 water N 15 protons ppm 4.74 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'SPIN wt' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER H H 8.217 . . 2 2 2 SER CA C 61.905 . . 3 2 2 SER N N 121.748 . . 4 3 3 THR H H 8.436 . . 5 3 3 THR C C 174.337 . . 6 3 3 THR CA C 62.205 . . 7 3 3 THR CB C 69.778 . . 8 3 3 THR N N 117.475 . . 9 4 4 LYS H H 8.411 . . 10 4 4 LYS C C 175.830 . . 11 4 4 LYS CA C 56.211 . . 12 4 4 LYS CB C 33.235 . . 13 4 4 LYS N N 124.997 . . 14 5 5 VAL H H 8.195 . . 15 5 5 VAL C C 175.536 . . 16 5 5 VAL CA C 62.064 . . 17 5 5 VAL N N 122.328 . . 18 6 6 TYR H H 8.518 . . 19 6 6 TYR CA C 57.709 . . 20 6 6 TYR CB C 39.429 . . 21 6 6 TYR N N 124.709 . . 22 7 7 SER H H 8.427 . . 23 7 7 SER CA C 58.309 . . 24 7 7 SER CB C 64.203 . . 25 7 7 SER N N 117.479 . . 26 8 8 GLN H H 8.635 . . 27 8 8 GLN C C 176.007 . . 28 8 8 GLN CA C 56.710 . . 29 8 8 GLN CB C 29.040 . . 30 8 8 GLN N N 122.506 . . 31 9 9 ASN H H 8.431 . . 32 9 9 ASN C C 175.560 . . 33 9 9 ASN CA C 53.448 . . 34 9 9 ASN CB C 38.419 . . 35 9 9 ASN N N 118.588 . . 36 10 10 GLY H H 8.275 . . 37 10 10 GLY C C 173.856 . . 38 10 10 GLY CA C 45.433 . . 39 10 10 GLY N N 108.512 . . 40 11 11 LEU H H 7.908 . . 41 11 11 LEU C C 176.891 . . 42 11 11 LEU CA C 54.951 . . 43 11 11 LEU CB C 42.527 . . 44 11 11 LEU N N 121.572 . . 45 12 12 VAL H H 8.245 . . 46 12 12 VAL C C 175.731 . . 47 12 12 VAL CA C 62.465 . . 48 12 12 VAL CB C 32.508 . . 49 12 12 VAL N N 122.683 . . 50 13 13 LEU H H 8.482 . . 51 13 13 LEU C C 176.761 . . 52 13 13 LEU CA C 54.713 . . 53 13 13 LEU CB C 42.525 . . 54 13 13 LEU N N 127.500 . . 55 14 14 HIS H H 8.398 . . 56 14 14 HIS C C 174.180 . . 57 14 14 HIS CA C 55.451 . . 58 14 14 HIS CB C 30.004 . . 59 14 14 HIS N N 119.445 . . 60 15 15 ASP H H 8.435 . . 61 15 15 ASP C C 175.889 . . 62 15 15 ASP CA C 54.313 . . 63 15 15 ASP CB C 41.427 . . 64 15 15 ASP N N 122.477 . . 65 16 16 ASP H H 8.458 . . 66 16 16 ASP C C 175.919 . . 67 16 16 ASP CA C 54.612 . . 68 16 16 ASP CB C 41.275 . . 69 16 16 ASP N N 121.595 . . 70 17 17 ALA H H 8.310 . . 71 17 17 ALA C C 177.569 . . 72 17 17 ALA CA C 52.715 . . 73 17 17 ALA CB C 19.450 . . 74 17 17 ALA N N 123.458 . . 75 18 18 ASN H H 8.158 . . 76 18 18 ASN CA C 53.247 . . 77 18 18 ASN CB C 39.521 . . 78 18 18 ASN N N 117.740 . . 79 21 21 GLU H H 8.478 . . 80 21 21 GLU CA C 55.412 . . 81 21 21 GLU CB C 29.739 . . 82 21 21 GLU N N 119.711 . . 83 22 22 HIS H H 8.207 . . 84 22 22 HIS CA C 58.658 . . 85 22 22 HIS CB C 28.701 . . 86 22 22 HIS N N 114.722 . . 87 23 23 GLU H H 7.996 . . 88 23 23 GLU C C 178.960 . . 89 23 23 GLU CB C 33.610 . . 90 23 23 GLU N N 125.886 . . 91 24 24 LEU H H 7.433 . . 92 24 24 LEU C C 179.573 . . 93 24 24 LEU CA C 58.509 . . 94 24 24 LEU CB C 41.227 . . 95 24 24 LEU N N 120.659 . . 96 25 25 SER H H 7.353 . . 97 25 25 SER C C 176.655 . . 98 25 25 SER CA C 61.062 . . 99 25 25 SER CB C 62.865 . . 100 25 25 SER N N 111.713 . . 101 26 26 TYR H H 7.158 . . 102 26 26 TYR C C 178.718 . . 103 26 26 TYR CA C 56.453 . . 104 26 26 TYR CB C 36.215 . . 105 26 26 TYR N N 120.008 . . 106 27 27 ILE H H 7.670 . . 107 27 27 ILE C C 177.294 . . 108 27 27 ILE CA C 66.673 . . 109 27 27 ILE CB C 36.720 . . 110 27 27 ILE N N 119.505 . . 111 28 28 ASP H H 7.118 . . 112 28 28 ASP C C 178.959 . . 113 28 28 ASP CA C 57.832 . . 114 28 28 ASP CB C 40.004 . . 115 28 28 ASP N N 115.833 . . 116 29 29 VAL H H 7.291 . . 117 29 29 VAL CA C 66.272 . . 118 29 29 VAL CB C 31.406 . . 119 29 29 VAL N N 119.227 . . 120 30 30 LEU H H 7.795 . . 121 30 30 LEU C C 179.249 . . 122 30 30 LEU CA C 58.056 . . 123 30 30 LEU CB C 41.826 . . 124 30 30 LEU N N 116.702 . . 125 31 31 LEU H H 7.614 . . 126 31 31 LEU C C 176.449 . . 127 31 31 LEU CA C 54.650 . . 128 31 31 LEU CB C 42.227 . . 129 31 31 LEU N N 117.065 . . 130 32 32 ASP H H 7.578 . . 131 32 32 ASP C C 178.600 . . 132 32 32 ASP CA C 53.949 . . 133 32 32 ASP CB C 40.924 . . 134 32 32 ASP N N 122.470 . . 135 33 33 LYS H H 9.205 . . 136 33 33 LYS C C 176.987 . . 137 33 33 LYS CA C 58.808 . . 138 33 33 LYS CB C 32.136 . . 139 33 33 LYS N N 130.179 . . 140 34 34 ASN H H 8.740 . . 141 34 34 ASN C C 175.465 . . 142 34 34 ASN CA C 53.014 . . 143 34 34 ASN CB C 39.529 . . 144 34 34 ASN N N 115.526 . . 145 35 35 ALA H H 7.138 . . 146 35 35 ALA CA C 52.284 . . 147 35 35 ALA CB C 19.584 . . 148 35 35 ALA N N 123.690 . . 149 36 36 ASP H H 8.501 . . 150 36 36 ASP C C 176.462 . . 151 36 36 ASP CA C 54.349 . . 152 36 36 ASP CB C 42.227 . . 153 36 36 ASP N N 120.916 . . 154 37 37 GLN H H 8.852 . . 155 37 37 GLN CA C 59.008 . . 156 37 37 GLN CB C 28.440 . . 157 37 37 GLN N N 124.635 . . 158 38 38 ALA H H 8.502 . . 159 38 38 ALA CA C 55.451 . . 160 38 38 ALA CB C 17.580 . . 161 38 38 ALA N N 120.976 . . 162 39 39 THR H H 7.774 . . 163 39 39 THR C C 176.862 . . 164 39 39 THR CA C 66.673 . . 165 39 39 THR CB C 68.175 . . 166 39 39 THR N N 116.601 . . 167 40 40 LYS H H 7.774 . . 168 40 40 LYS C C 178.158 . . 169 40 40 LYS CA C 61.663 . . 170 40 40 LYS CB C 32.007 . . 171 40 40 LYS N N 120.725 . . 172 41 41 ASP H H 9.012 . . 173 41 41 ASP C C 179.514 . . 174 41 41 ASP CA C 57.709 . . 175 41 41 ASP CB C 39.628 . . 176 41 41 ASP N N 120.161 . . 177 42 42 ASN H H 8.007 . . 178 42 42 ASN CA C 56.554 . . 179 42 42 ASN CB C 38.119 . . 180 42 42 ASN N N 119.825 . . 181 43 43 LEU H H 8.021 . . 182 43 43 LEU C C 179.160 . . 183 43 43 LEU CA C 57.255 . . 184 43 43 LEU CB C 42.327 . . 185 43 43 LEU N N 121.600 . . 186 44 44 ARG H H 8.980 . . 187 44 44 ARG C C 180.545 . . 188 44 44 ARG CA C 59.607 . . 189 44 44 ARG CB C 28.840 . . 190 44 44 ARG N N 120.516 . . 191 45 45 SER H H 8.046 . . 192 45 45 SER C C 175.300 . . 193 45 45 SER CA C 61.864 . . 194 45 45 SER N N 117.093 . . 195 46 46 TYR H H 7.891 . . 196 46 46 TYR C C 178.306 . . 197 46 46 TYR CA C 61.262 . . 198 46 46 TYR CB C 37.317 . . 199 46 46 TYR N N 123.535 . . 200 47 47 PHE H H 8.241 . . 201 47 47 PHE C C 178.659 . . 202 47 47 PHE CA C 62.465 . . 203 47 47 PHE CB C 38.019 . . 204 47 47 PHE N N 116.862 . . 205 48 48 ALA H H 8.581 . . 206 48 48 ALA C C 181.783 . . 207 48 48 ALA CA C 55.612 . . 208 48 48 ALA CB C 17.851 . . 209 48 48 ALA N N 126.340 . . 210 49 49 ASP H H 7.985 . . 211 49 49 ASP C C 177.278 . . 212 49 49 ASP CA C 56.754 . . 213 49 49 ASP CB C 40.022 . . 214 49 49 ASP N N 120.269 . . 215 50 50 LYS H H 7.135 . . 216 50 50 LYS C C 175.938 . . 217 50 50 LYS CA C 55.595 . . 218 50 50 LYS CB C 32.508 . . 219 50 50 LYS N N 116.934 . . 220 51 51 GLY H H 7.836 . . 221 51 51 GLY C C 173.355 . . 222 51 51 GLY CA C 45.232 . . 223 51 51 GLY N N 107.128 . . 224 52 52 LEU H H 7.759 . . 225 52 52 LEU C C 175.860 . . 226 52 52 LEU CA C 53.047 . . 227 52 52 LEU CB C 42.928 . . 228 52 52 LEU N N 121.307 . . 229 53 53 HIS H H 9.032 . . 230 53 53 HIS C C 173.827 . . 231 53 53 HIS CA C 58.209 . . 232 53 53 HIS CB C 30.938 . . 233 53 53 HIS N N 121.218 . . 234 54 54 SER H H 7.703 . . 235 54 54 SER C C 174.180 . . 236 54 54 SER CA C 56.453 . . 237 54 54 SER CB C 66.472 . . 238 54 54 SER N N 112.423 . . 239 55 55 ILE H H 8.994 . . 240 55 55 ILE C C 176.980 . . 241 55 55 ILE CA C 63.603 . . 242 55 55 ILE CB C 36.931 . . 243 55 55 ILE N N 122.183 . . 244 56 56 LYS H H 8.182 . . 245 56 56 LYS C C 178.365 . . 246 56 56 LYS CA C 59.459 . . 247 56 56 LYS CB C 31.807 . . 248 56 56 LYS N N 120.269 . . 249 57 57 ASP H H 7.736 . . 250 57 57 ASP CA C 57.255 . . 251 57 57 ASP CB C 40.624 . . 252 57 57 ASP N N 118.679 . . 253 58 58 ILE H H 7.835 . . 254 58 58 ILE C C 176.331 . . 255 58 58 ILE CA C 66.072 . . 256 58 58 ILE N N 122.641 . . 257 59 59 ILE H H 8.012 . . 258 59 59 ILE CB C 41.826 . . 259 59 59 ILE N N 118.386 . . 260 60 60 ASN H H 8.296 . . 261 60 60 ASN CA C 55.852 . . 262 60 60 ASN N N 116.063 . . 263 61 61 LYS H H 7.821 . . 264 61 61 LYS C C 177.156 . . 265 61 61 LYS CA C 57.856 . . 266 61 61 LYS CB C 32.107 . . 267 61 61 LYS N N 122.846 . . 268 62 62 ALA H H 7.344 . . 269 62 62 ALA C C 179.219 . . 270 62 62 ALA CA C 55.766 . . 271 62 62 ALA CB C 15.877 . . 272 62 62 ALA N N 121.365 . . 273 63 63 LYS H H 8.129 . . 274 63 63 LYS C C 181.694 . . 275 63 63 LYS CA C 59.058 . . 276 63 63 LYS CB C 32.809 . . 277 63 63 LYS N N 117.661 . . 278 64 64 GLN H H 8.549 . . 279 64 64 GLN C C 177.746 . . 280 64 64 GLN CA C 58.767 . . 281 64 64 GLN CB C 28.312 . . 282 64 64 GLN N N 122.453 . . 283 65 65 ASP H H 8.055 . . 284 65 65 ASP C C 175.925 . . 285 65 65 ASP CA C 54.951 . . 286 65 65 ASP CB C 40.022 . . 287 65 65 ASP N N 118.459 . . 288 66 66 GLY H H 7.653 . . 289 66 66 GLY C C 174.622 . . 290 66 66 GLY CA C 45.733 . . 291 66 66 GLY N N 105.695 . . 292 67 67 PHE H H 8.084 . . 293 67 67 PHE C C 175.126 . . 294 67 67 PHE CA C 58.557 . . 295 67 67 PHE CB C 39.521 . . 296 67 67 PHE N N 119.774 . . 297 68 68 ASP H H 8.897 . . 298 68 68 ASP C C 177.127 . . 299 68 68 ASP CA C 54.013 . . 300 68 68 ASP CB C 40.428 . . 301 68 68 ASP N N 120.896 . . 302 69 69 VAL H H 8.596 . . 303 69 69 VAL C C 177.333 . . 304 69 69 VAL CA C 59.760 . . 305 69 69 VAL CB C 31.406 . . 306 69 69 VAL N N 119.152 . . 307 70 70 SER H H 8.622 . . 308 70 70 SER C C 177.127 . . 309 70 70 SER CA C 62.404 . . 310 70 70 SER N N 121.992 . . 311 71 71 LYS H H 8.322 . . 312 71 71 LYS C C 176.744 . . 313 71 71 LYS CA C 57.956 . . 314 71 71 LYS CB C 31.406 . . 315 71 71 LYS N N 120.377 . . 316 72 72 TYR H H 7.487 . . 317 72 72 TYR C C 176.497 . . 318 72 72 TYR CA C 56.353 . . 319 72 72 TYR CB C 38.520 . . 320 72 72 TYR N N 117.441 . . 321 73 73 GLU H H 7.385 . . 322 73 73 GLU CA C 57.896 . . 323 73 73 GLU CB C 30.104 . . 324 73 73 GLU N N 119.261 . . 325 74 74 HIS H H 8.293 . . 326 74 74 HIS C C 174.976 . . 327 74 74 HIS CA C 55.852 . . 328 74 74 HIS CB C 29.302 . . 329 74 74 HIS N N 116.010 . . 330 75 75 VAL H H 7.666 . . 331 75 75 VAL C C 175.035 . . 332 75 75 VAL CA C 63.004 . . 333 75 75 VAL CB C 32.036 . . 334 75 75 VAL N N 122.042 . . 335 76 76 LYS H H 7.974 . . 336 76 76 LYS CA C 57.555 . . 337 76 76 LYS CB C 33.711 . . 338 76 76 LYS N N 129.395 . . stop_ save_