data_50328 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; BBP28 reduced 23-148 ; _BMRB_accession_number 50328 _BMRB_flat_file_name bmr50328.str _Entry_type original _Submission_date 2020-06-16 _Accession_date 2020-06-16 _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 Fridmanis J. . . 2 Otikovs M. . . 3 Brangulis K. . . 4 Jaudzems K. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 106 "13C chemical shifts" 322 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-03 original BMRB . stop_ _Original_release_date 2020-06-16 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure of Borrelia burgdorferi outer surface lipoprotein BBP28, a member of the mlp protein family ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32949018 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fridmanis Jekabs . . 2 Otikovs Martins . . 3 Brangulis Kalvis . . 4 Tars Kaspars . . 5 Jaudzems Kristaps . . stop_ _Journal_abbreviation 'Proteins: Struct. Funct. Bioinf.' _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_1 _Saveframe_category molecular_system _Mol_system_name 'Surface protein, mlp lipoprotein family' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 14205.61 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; GAMGNDTLKNNAQQTKSRGK RDLTQKEATPEKPKSKEELL REKLSEDQKTHLDWLKEALG NDGEFDKFLGYDESKIKTAL DHIKSELDKCNGNDADQQKT TFKQTVQGALSGGIDGFGSN NAVTTCGNGS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 ASN 6 ASP 7 THR 8 LEU 9 LYS 10 ASN 11 ASN 12 ALA 13 GLN 14 GLN 15 THR 16 LYS 17 SER 18 ARG 19 GLY 20 LYS 21 ARG 22 ASP 23 LEU 24 THR 25 GLN 26 LYS 27 GLU 28 ALA 29 THR 30 PRO 31 GLU 32 LYS 33 PRO 34 LYS 35 SER 36 LYS 37 GLU 38 GLU 39 LEU 40 LEU 41 ARG 42 GLU 43 LYS 44 LEU 45 SER 46 GLU 47 ASP 48 GLN 49 LYS 50 THR 51 HIS 52 LEU 53 ASP 54 TRP 55 LEU 56 LYS 57 GLU 58 ALA 59 LEU 60 GLY 61 ASN 62 ASP 63 GLY 64 GLU 65 PHE 66 ASP 67 LYS 68 PHE 69 LEU 70 GLY 71 TYR 72 ASP 73 GLU 74 SER 75 LYS 76 ILE 77 LYS 78 THR 79 ALA 80 LEU 81 ASP 82 HIS 83 ILE 84 LYS 85 SER 86 GLU 87 LEU 88 ASP 89 LYS 90 CYS 91 ASN 92 GLY 93 ASN 94 ASP 95 ALA 96 ASP 97 GLN 98 GLN 99 LYS 100 THR 101 THR 102 PHE 103 LYS 104 GLN 105 THR 106 VAL 107 GLN 108 GLY 109 ALA 110 LEU 111 SER 112 GLY 113 GLY 114 ILE 115 ASP 116 GLY 117 PHE 118 GLY 119 SER 120 ASN 121 ASN 122 ALA 123 VAL 124 THR 125 THR 126 CYS 127 GLY 128 ASN 129 GLY 130 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity_1 'Borrelia burgdorferi' 139 Bacteria . Borrelia burgdorferi 'ATCC 35210 / B31 / CIP 102532 / DSM 4680' 'mlpA, BB_P28' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . . plasmid pETM11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM sodium phosphate, 50 mM sodium chloride, 0.03 % w/v sodium azide, 1 mM EDTA, 2 mM U-C13, N15 BB_P28, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.03 '% w/v' 'natural abundance' EDTA 1 mM 'natural abundance' $entity_1 2 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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' 0.08 0.01 M pH 6.8 0.1 pH pressure 1 . atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 4.77 external indirect . . . . water H 1 protons ppm 4.77 internal direct . . . 1 water N 15 protons ppm 4.77 external indirect . . . . 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 3 3 MET H H 8.541 0.020 1 2 3 3 MET C C 176.617 0.3 1 3 3 3 MET CA C 55.721 0.3 1 4 3 3 MET CB C 32.994 0.3 1 5 3 3 MET N N 119.599 0.3 1 6 4 4 GLY H H 8.393 0.020 1 7 4 4 GLY C C 173.987 0.3 1 8 4 4 GLY CA C 45.481 0.3 1 9 4 4 GLY N N 109.936 0.3 1 10 5 5 ASN CA C 53.580 0.3 1 11 5 5 ASN CB C 38.900 0.3 1 12 6 6 ASP H H 8.461 0.020 1 13 6 6 ASP C C 176.671 0.3 1 14 6 6 ASP CA C 54.952 0.3 1 15 6 6 ASP CB C 41.125 0.3 1 16 6 6 ASP N N 120.846 0.3 1 17 7 7 THR H H 8.082 0.020 1 18 7 7 THR C C 174.959 0.3 1 19 7 7 THR CA C 62.820 0.3 1 20 7 7 THR CB C 69.585 0.3 1 21 7 7 THR N N 114.134 0.3 1 22 8 8 LEU H H 8.112 0.020 1 23 8 8 LEU C C 177.644 0.3 1 24 8 8 LEU CA C 55.888 0.3 1 25 8 8 LEU CB C 41.997 0.3 1 26 8 8 LEU N N 123.493 0.3 1 27 12 12 ALA CA C 53.450 0.3 1 28 12 12 ALA CB C 18.900 0.3 1 29 13 13 GLN H H 8.264 0.020 1 30 13 13 GLN C C 176.365 0.3 1 31 13 13 GLN CA C 56.492 0.3 1 32 13 13 GLN CB C 29.275 0.3 1 33 13 13 GLN N N 118.619 0.3 1 34 14 14 GLN H H 8.321 0.020 1 35 14 14 GLN C C 176.419 0.3 1 36 14 14 GLN CA C 56.458 0.3 1 37 14 14 GLN CB C 29.031 0.3 1 38 14 14 GLN N N 120.965 0.3 1 39 19 19 GLY CA C 45.440 0.3 1 40 20 20 LYS H H 8.211 0.020 1 41 20 20 LYS C C 176.617 0.3 1 42 20 20 LYS CA C 56.626 0.3 1 43 20 20 LYS CB C 33.204 0.3 1 44 20 20 LYS N N 121.104 0.3 1 45 22 22 ASP CA C 54.360 0.3 1 46 22 22 ASP CB C 41.130 0.3 1 47 23 23 LEU H H 8.357 0.020 1 48 23 23 LEU C C 177.806 0.3 1 49 23 23 LEU CA C 55.779 0.3 1 50 23 23 LEU CB C 41.821 0.3 1 51 23 23 LEU N N 123.373 0.3 1 52 24 24 THR H H 8.234 0.020 1 53 24 24 THR C C 174.725 0.3 1 54 24 24 THR CA C 62.552 0.3 1 55 24 24 THR CB C 69.779 0.3 1 56 24 24 THR N N 113.832 0.3 1 57 25 25 GLN H H 8.185 0.020 1 58 25 25 GLN C C 175.806 0.3 1 59 25 25 GLN CA C 56.055 0.3 1 60 25 25 GLN CB C 29.316 0.3 1 61 25 25 GLN N N 122.381 0.3 1 62 26 26 LYS H H 8.349 0.020 1 63 26 26 LYS C C 176.563 0.3 1 64 26 26 LYS CA C 56.725 0.3 1 65 26 26 LYS CB C 33.215 0.3 1 66 26 26 LYS N N 123.125 0.3 1 67 30 30 PRO CA C 63.440 0.3 1 68 30 30 PRO CB C 32.130 0.3 1 69 31 31 GLU H H 8.487 0.020 1 70 31 31 GLU C C 176.221 0.3 1 71 31 31 GLU CA C 56.693 0.3 1 72 31 31 GLU CB C 30.477 0.3 1 73 31 31 GLU N N 121.580 0.3 1 74 32 32 LYS H H 8.343 0.020 1 75 32 32 LYS C C 174.257 0.3 1 76 32 32 LYS CA C 54.482 0.3 1 77 32 32 LYS CB C 32.801 0.3 1 78 32 32 LYS N N 124.212 0.3 1 79 33 33 PRO CA C 63.140 0.3 1 80 33 33 PRO CB C 32.420 0.3 1 81 34 34 LYS H H 8.370 0.020 1 82 34 34 LYS C C 176.581 0.3 1 83 34 34 LYS CA C 56.369 0.3 1 84 34 34 LYS CB C 34.446 0.3 1 85 34 34 LYS N N 122.604 0.3 1 86 35 35 SER H H 8.900 0.020 1 87 35 35 SER C C 174.347 0.3 1 88 35 35 SER CA C 57.262 0.3 1 89 35 35 SER CB C 65.422 0.3 1 90 35 35 SER N N 119.167 0.3 1 91 36 36 LYS H H 8.791 0.020 1 92 36 36 LYS C C 179.626 0.3 1 93 36 36 LYS CA C 60.209 0.3 1 94 36 36 LYS CB C 32.704 0.3 1 95 36 36 LYS N N 120.898 0.3 1 96 37 37 GLU H H 8.767 0.020 1 97 37 37 GLU C C 177.626 0.3 1 98 37 37 GLU CA C 58.735 0.3 1 99 37 37 GLU CB C 29.800 0.3 1 100 37 37 GLU N N 119.602 0.3 1 101 38 38 GLU H H 7.944 0.020 1 102 38 38 GLU C C 179.607 0.3 1 103 38 38 GLU CA C 60.073 0.3 1 104 38 38 GLU CB C 29.968 0.3 1 105 38 38 GLU N N 120.183 0.3 1 106 39 39 LEU H H 8.321 0.020 1 107 39 39 LEU C C 175.122 0.3 1 108 39 39 LEU CA C 57.865 0.3 1 109 39 39 LEU CB C 42.145 0.3 1 110 39 39 LEU N N 119.104 0.3 1 111 40 40 LEU CA C 57.770 0.3 1 112 40 40 LEU CB C 41.030 0.3 1 113 41 41 ARG H H 8.428 0.020 1 114 41 41 ARG C C 178.148 0.3 1 115 41 41 ARG CA C 60.979 0.3 1 116 41 41 ARG CB C 30.580 0.3 1 117 41 41 ARG N N 117.013 0.3 1 118 42 42 GLU H H 7.290 0.020 1 119 42 42 GLU C C 177.734 0.3 1 120 42 42 GLU CA C 58.836 0.3 1 121 42 42 GLU CB C 29.993 0.3 1 122 42 42 GLU N N 114.916 0.3 1 123 43 43 LYS H H 7.983 0.020 1 124 43 43 LYS C C 176.221 0.3 1 125 43 43 LYS CA C 55.856 0.3 1 126 43 43 LYS CB C 33.188 0.3 1 127 43 43 LYS N N 116.584 0.3 1 128 44 44 LEU H H 7.188 0.020 1 129 44 44 LEU C C 177.103 0.3 1 130 44 44 LEU CA C 53.847 0.3 1 131 44 44 LEU CB C 43.642 0.3 1 132 44 44 LEU N N 118.351 0.3 1 133 45 45 SER H H 8.884 0.020 1 134 45 45 SER C C 174.978 0.3 1 135 45 45 SER CA C 57.162 0.3 1 136 45 45 SER CB C 65.325 0.3 1 137 45 45 SER N N 117.185 0.3 1 138 46 46 GLU H H 9.007 0.020 1 139 46 46 GLU C C 179.320 0.3 1 140 46 46 GLU CA C 60.510 0.3 1 141 46 46 GLU CB C 29.025 0.3 1 142 46 46 GLU N N 120.670 0.3 1 143 47 47 ASP H H 8.615 0.020 1 144 47 47 ASP C C 179.355 0.3 1 145 47 47 ASP CA C 57.630 0.3 1 146 47 47 ASP CB C 40.835 0.3 1 147 47 47 ASP N N 117.847 0.3 1 148 48 48 GLN H H 7.897 0.020 1 149 48 48 GLN C C 178.796 0.3 1 150 48 48 GLN CA C 58.834 0.3 1 151 48 48 GLN CB C 28.741 0.3 1 152 48 48 GLN N N 120.962 0.3 1 153 49 49 LYS H H 8.697 0.020 1 154 49 49 LYS C C 178.509 0.3 1 155 49 49 LYS CA C 61.447 0.3 1 156 49 49 LYS CB C 32.607 0.3 1 157 49 49 LYS N N 120.795 0.3 1 158 50 50 THR H H 7.893 0.020 1 159 50 50 THR C C 177.337 0.3 1 160 50 50 THR CA C 66.135 0.3 1 161 50 50 THR CB C 68.714 0.3 1 162 50 50 THR N N 115.606 0.3 1 163 51 51 HIS H H 7.900 0.020 1 164 51 51 HIS C C 175.950 0.3 1 165 51 51 HIS CA C 62.452 0.3 1 166 51 51 HIS CB C 28.735 0.3 1 167 51 51 HIS N N 120.626 0.3 1 168 52 52 LEU H H 8.927 0.020 1 169 52 52 LEU C C 178.508 0.3 1 170 52 52 LEU CA C 58.147 0.3 1 171 52 52 LEU CB C 41.125 0.3 1 172 52 52 LEU N N 126.565 0.3 1 173 53 53 ASP H H 7.929 0.020 1 174 53 53 ASP C C 179.175 0.3 1 175 53 53 ASP CA C 57.930 0.3 1 176 53 53 ASP CB C 39.825 0.3 1 177 53 53 ASP N N 119.315 0.3 1 178 54 54 TRP H H 7.727 0.020 1 179 54 54 TRP C C 178.382 0.3 1 180 54 54 TRP CA C 61.937 0.3 1 181 54 54 TRP CB C 29.025 0.3 1 182 54 54 TRP N N 121.363 0.3 1 183 55 55 LEU H H 8.692 0.020 1 184 55 55 LEU C C 177.302 0.3 1 185 55 55 LEU CA C 57.932 0.3 1 186 55 55 LEU CB C 42.384 0.3 1 187 55 55 LEU N N 121.766 0.3 1 188 56 56 LYS H H 8.385 0.020 1 189 56 56 LYS C C 179.499 0.3 1 190 56 56 LYS CA C 60.108 0.3 1 191 56 56 LYS CB C 32.801 0.3 1 192 56 56 LYS N N 119.957 0.3 1 193 57 57 GLU H H 7.232 0.020 1 194 57 57 GLU C C 178.094 0.3 1 195 57 57 GLU CA C 58.600 0.3 1 196 57 57 GLU CB C 29.219 0.3 1 197 57 57 GLU N N 117.762 0.3 1 198 58 58 ALA H H 7.945 0.020 1 199 58 58 ALA C C 179.175 0.3 1 200 58 58 ALA CA C 54.750 0.3 1 201 58 58 ALA CB C 17.990 0.3 1 202 58 58 ALA N N 121.672 0.3 1 203 59 59 LEU H H 8.187 0.020 1 204 59 59 LEU C C 178.563 0.3 1 205 59 59 LEU CA C 56.454 0.3 1 206 59 59 LEU CB C 42.098 0.3 1 207 59 59 LEU N N 114.562 0.3 1 208 60 60 GLY H H 7.302 0.020 1 209 60 60 GLY C C 174.419 0.3 1 210 60 60 GLY CA C 47.030 0.3 1 211 60 60 GLY N N 105.291 0.3 1 212 61 61 ASN H H 8.335 0.020 1 213 61 61 ASN C C 174.419 0.3 1 214 61 61 ASN CA C 53.419 0.3 1 215 61 61 ASN CB C 39.964 0.3 1 216 61 61 ASN N N 116.925 0.3 1 217 62 62 ASP H H 8.794 0.020 1 218 62 62 ASP C C 177.644 0.3 1 219 62 62 ASP CA C 56.841 0.3 1 220 62 62 ASP CB C 40.646 0.3 1 221 62 62 ASP N N 124.895 0.3 1 222 63 63 GLY H H 8.435 0.020 1 223 63 63 GLY C C 177.067 0.3 1 224 63 63 GLY CA C 47.030 0.3 1 225 63 63 GLY N N 108.882 0.3 1 226 64 64 GLU H H 8.259 0.020 1 227 64 64 GLU C C 179.157 0.3 1 228 64 64 GLU CA C 58.840 0.3 1 229 64 64 GLU CB C 29.999 0.3 1 230 64 64 GLU N N 122.152 0.3 1 231 65 65 PHE H H 8.576 0.020 1 232 65 65 PHE C C 176.383 0.3 1 233 65 65 PHE CA C 61.849 0.3 1 234 65 65 PHE CB C 38.899 0.3 1 235 65 65 PHE N N 122.157 0.3 1 236 66 66 ASP H H 8.243 0.020 1 237 66 66 ASP C C 178.940 0.3 1 238 66 66 ASP CA C 57.898 0.3 1 239 66 66 ASP CB C 41.250 0.3 1 240 66 66 ASP N N 117.770 0.3 1 241 67 67 LYS H H 7.457 0.020 1 242 67 67 LYS C C 178.940 0.3 1 243 67 67 LYS CA C 59.539 0.3 1 244 67 67 LYS CB C 32.413 0.3 1 245 67 67 LYS N N 118.813 0.3 1 246 68 68 PHE H H 7.523 0.020 1 247 68 68 PHE C C 175.302 0.3 1 248 68 68 PHE CA C 60.508 0.3 1 249 68 68 PHE CB C 38.609 0.3 1 250 68 68 PHE N N 121.796 0.3 1 251 69 69 LEU H H 7.425 0.020 1 252 69 69 LEU C C 177.085 0.3 1 253 69 69 LEU CA C 55.856 0.3 1 254 69 69 LEU CB C 42.190 0.3 1 255 69 69 LEU N N 112.655 0.3 1 256 70 70 GLY H H 7.306 0.020 1 257 70 70 GLY C C 175.266 0.3 1 258 70 70 GLY CA C 44.901 0.3 1 259 70 70 GLY N N 103.961 0.3 1 260 71 71 TYR H H 7.115 0.020 1 261 71 71 TYR C C 173.825 0.3 1 262 71 71 TYR CA C 56.458 0.3 1 263 71 71 TYR CB C 38.517 0.3 1 264 71 71 TYR N N 120.607 0.3 1 265 72 72 ASP H H 8.187 0.020 1 266 72 72 ASP C C 176.887 0.3 1 267 72 72 ASP CA C 55.019 0.3 1 268 72 72 ASP CB C 42.674 0.3 1 269 72 72 ASP N N 117.160 0.3 1 270 73 73 GLU H H 8.855 0.020 1 271 73 73 GLU C C 177.607 0.3 1 272 73 73 GLU CA C 60.542 0.3 1 273 73 73 GLU CB C 30.381 0.3 1 274 73 73 GLU N N 124.150 0.3 1 275 74 74 SER H H 8.537 0.020 1 276 74 74 SER C C 177.283 0.3 1 277 74 74 SER CA C 61.849 0.3 1 278 74 74 SER N N 113.728 0.3 1 279 75 75 LYS H H 7.451 0.020 1 280 75 75 LYS C C 179.301 0.3 1 281 75 75 LYS CA C 59.102 0.3 1 282 75 75 LYS CB C 32.704 0.3 1 283 75 75 LYS N N 123.422 0.3 1 284 76 76 ILE CA C 66.440 0.3 1 285 76 76 ILE CB C 38.670 0.3 1 286 77 77 LYS H H 8.262 0.020 1 287 77 77 LYS C C 177.968 0.3 1 288 77 77 LYS CB C 32.704 0.3 1 289 77 77 LYS N N 118.877 0.3 1 290 78 78 THR H H 7.888 0.020 1 291 78 78 THR C C 177.140 0.3 1 292 78 78 THR CA C 66.805 0.3 1 293 78 78 THR CB C 68.811 0.3 1 294 78 78 THR N N 114.161 0.3 1 295 79 79 ALA H H 8.234 0.020 1 296 79 79 ALA C C 179.967 0.3 1 297 79 79 ALA CA C 55.988 0.3 1 298 79 79 ALA N N 125.027 0.3 1 299 80 80 LEU H H 8.803 0.020 1 300 80 80 LEU C C 180.093 0.3 1 301 80 80 LEU CA C 58.300 0.3 1 302 80 80 LEU CB C 41.706 0.3 1 303 80 80 LEU N N 117.891 0.3 1 304 81 81 ASP H H 8.747 0.020 1 305 81 81 ASP C C 178.814 0.3 1 306 81 81 ASP CA C 57.595 0.3 1 307 81 81 ASP CB C 39.577 0.3 1 308 81 81 ASP N N 123.184 0.3 1 309 82 82 HIS H H 8.244 0.020 1 310 82 82 HIS C C 176.942 0.3 1 311 82 82 HIS CA C 59.740 0.3 1 312 82 82 HIS N N 122.507 0.3 1 313 83 83 ILE CA C 66.140 0.3 1 314 83 83 ILE CB C 38.130 0.3 1 315 84 84 LYS H H 7.372 0.020 1 316 84 84 LYS C C 177.157 0.3 1 317 84 84 LYS CA C 59.874 0.3 1 318 84 84 LYS CB C 31.639 0.3 1 319 84 84 LYS N N 118.445 0.3 1 320 85 85 SER H H 7.653 0.020 1 321 85 85 SER C C 177.121 0.3 1 322 85 85 SER CA C 61.447 0.3 1 323 85 85 SER CB C 62.809 0.3 1 324 85 85 SER N N 112.361 0.3 1 325 86 86 GLU H H 7.798 0.020 1 326 86 86 GLU C C 179.967 0.3 1 327 86 86 GLU CA C 58.300 0.3 1 328 86 86 GLU CB C 29.606 0.3 1 329 86 86 GLU N N 118.980 0.3 1 330 87 87 LEU H H 8.175 0.020 1 331 87 87 LEU C C 180.724 0.3 1 332 87 87 LEU CA C 58.198 0.3 1 333 87 87 LEU CB C 41.673 0.3 1 334 87 87 LEU N N 121.742 0.3 1 335 88 88 ASP H H 8.467 0.020 1 336 88 88 ASP C C 177.806 0.3 1 337 88 88 ASP CA C 56.659 0.3 1 338 88 88 ASP CB C 40.061 0.3 1 339 88 88 ASP N N 120.031 0.3 1 340 89 89 LYS H H 7.063 0.020 1 341 89 89 LYS C C 177.337 0.3 1 342 89 89 LYS CA C 57.697 0.3 1 343 89 89 LYS CB C 33.188 0.3 1 344 89 89 LYS N N 116.921 0.3 1 345 90 90 CYS H H 7.418 0.020 1 346 90 90 CYS C C 173.951 0.3 1 347 90 90 CYS CA C 59.104 0.3 1 348 90 90 CYS CB C 27.186 0.3 1 349 90 90 CYS N N 118.856 0.3 1 350 91 91 ASN H H 8.019 0.020 1 351 91 91 ASN C C 175.158 0.3 1 352 91 91 ASN CA C 53.345 0.3 1 353 91 91 ASN CB C 40.351 0.3 1 354 91 91 ASN N N 120.241 0.3 1 355 92 92 GLY H H 8.595 0.020 1 356 92 92 GLY C C 175.122 0.3 1 357 92 92 GLY CA C 44.804 0.3 1 358 92 92 GLY N N 108.885 0.3 1 359 93 93 ASN CA C 55.390 0.3 1 360 93 93 ASN CB C 38.420 0.3 1 361 94 94 ASP H H 8.589 0.020 1 362 94 94 ASP C C 176.275 0.3 1 363 94 94 ASP CA C 53.679 0.3 1 364 94 94 ASP CB C 40.545 0.3 1 365 94 94 ASP N N 118.996 0.3 1 366 95 95 ALA H H 7.564 0.020 1 367 95 95 ALA C C 179.049 0.3 1 368 95 95 ALA CA C 55.889 0.3 1 369 95 95 ALA CB C 19.442 0.3 1 370 95 95 ALA N N 122.831 0.3 1 371 96 96 ASP H H 8.533 0.020 1 372 96 96 ASP C C 178.832 0.3 1 373 96 96 ASP CA C 57.764 0.3 1 374 96 96 ASP CB C 40.448 0.3 1 375 96 96 ASP N N 116.411 0.3 1 376 97 97 GLN H H 8.113 0.020 1 377 97 97 GLN C C 178.688 0.3 1 378 97 97 GLN CA C 58.801 0.3 1 379 97 97 GLN CB C 28.555 0.3 1 380 97 97 GLN N N 121.276 0.3 1 381 98 98 GLN H H 8.317 0.020 1 382 98 98 GLN C C 179.355 0.3 1 383 98 98 GLN CA C 59.104 0.3 1 384 98 98 GLN CB C 28.838 0.3 1 385 98 98 GLN N N 120.137 0.3 1 386 99 99 LYS H H 8.578 0.020 1 387 99 99 LYS C C 179.049 0.3 1 388 99 99 LYS CA C 60.642 0.3 1 389 99 99 LYS CB C 32.897 0.3 1 390 99 99 LYS N N 120.920 0.3 1 391 100 100 THR H H 8.193 0.020 1 392 100 100 THR C C 176.815 0.3 1 393 100 100 THR CA C 66.738 0.3 1 394 100 100 THR CB C 68.663 0.3 1 395 100 100 THR N N 117.619 0.3 1 396 101 101 THR H H 8.542 0.020 1 397 101 101 THR C C 176.599 0.3 1 398 101 101 THR CA C 66.367 0.3 1 399 101 101 THR CB C 68.617 0.3 1 400 101 101 THR N N 119.792 0.3 1 401 102 102 PHE H H 8.326 0.020 1 402 102 102 PHE C C 177.247 0.3 1 403 102 102 PHE CA C 61.146 0.3 1 404 102 102 PHE CB C 38.807 0.3 1 405 102 102 PHE N N 122.785 0.3 1 406 103 103 LYS H H 8.305 0.020 1 407 103 103 LYS C C 178.022 0.3 1 408 103 103 LYS CA C 60.609 0.3 1 409 103 103 LYS CB C 32.704 0.3 1 410 103 103 LYS N N 119.580 0.3 1 411 104 104 GLN H H 7.692 0.020 1 412 104 104 GLN C C 178.995 0.3 1 413 104 104 GLN CA C 58.534 0.3 1 414 104 104 GLN CB C 28.638 0.3 1 415 104 104 GLN N N 116.596 0.3 1 416 105 105 THR H H 8.270 0.020 1 417 105 105 THR C C 176.815 0.3 1 418 105 105 THR CA C 65.427 0.3 1 419 105 105 THR CB C 69.049 0.3 1 420 105 105 THR N N 117.179 0.3 1 421 106 106 VAL H H 8.093 0.020 1 422 106 106 VAL C C 176.599 0.3 1 423 106 106 VAL CA C 66.635 0.3 1 424 106 106 VAL CB C 31.434 0.3 1 425 106 106 VAL N N 122.165 0.3 1 426 107 107 GLN H H 8.078 0.020 1 427 107 107 GLN C C 179.085 0.3 1 428 107 107 GLN CA C 59.539 0.3 1 429 107 107 GLN CB C 28.445 0.3 1 430 107 107 GLN N N 118.826 0.3 1 431 108 108 GLY H H 8.154 0.020 1 432 108 108 GLY C C 176.220 0.3 1 433 108 108 GLY CA C 46.837 0.3 1 434 108 108 GLY N N 105.758 0.3 1 435 109 109 ALA H H 8.118 0.020 1 436 109 109 ALA C C 179.571 0.3 1 437 109 109 ALA CA C 54.758 0.3 1 438 109 109 ALA CB C 19.442 0.3 1 439 109 109 ALA N N 124.439 0.3 1 440 110 110 LEU H H 8.018 0.020 1 441 110 110 LEU C C 179.211 0.3 1 442 110 110 LEU CA C 56.223 0.3 1 443 110 110 LEU CB C 41.711 0.3 1 444 110 110 LEU N N 116.656 0.3 1 445 111 111 SER H H 7.776 0.020 1 446 111 111 SER C C 175.716 0.3 1 447 111 111 SER CA C 60.945 0.3 1 448 111 111 SER CB C 63.101 0.3 1 449 111 111 SER N N 115.911 0.3 1 450 112 112 GLY H H 8.038 0.020 1 451 112 112 GLY C C 174.527 0.3 1 452 112 112 GLY CA C 45.385 0.3 1 453 112 112 GLY N N 108.921 0.3 1 454 113 113 GLY H H 7.768 0.020 1 455 113 113 GLY C C 173.572 0.3 1 456 113 113 GLY CA C 44.784 0.3 1 457 113 113 GLY N N 108.727 0.3 1 458 114 114 ILE H H 7.583 0.020 1 459 114 114 ILE C C 176.311 0.3 1 460 114 114 ILE CA C 60.969 0.3 1 461 114 114 ILE CB C 39.577 0.3 1 462 114 114 ILE N N 118.073 0.3 1 463 115 115 ASP H H 8.167 0.020 1 464 115 115 ASP C C 177.085 0.3 1 465 115 115 ASP CA C 56.156 0.3 1 466 115 115 ASP CB C 40.545 0.3 1 467 115 115 ASP N N 122.956 0.3 1 468 116 116 GLY H H 8.220 0.020 1 469 116 116 GLY C C 174.293 0.3 1 470 116 116 GLY CA C 45.385 0.3 1 471 116 116 GLY N N 108.628 0.3 1 472 117 117 PHE H H 7.786 0.020 1 473 117 117 PHE C C 175.734 0.3 1 474 117 117 PHE CA C 58.549 0.3 1 475 117 117 PHE CB C 39.678 0.3 1 476 117 117 PHE N N 121.204 0.3 1 477 118 118 GLY H H 8.166 0.020 1 478 118 118 GLY C C 173.771 0.3 1 479 118 118 GLY CA C 44.873 0.3 1 480 118 118 GLY N N 111.929 0.3 1 481 119 119 SER H H 7.941 0.020 1 482 119 119 SER C C 174.185 0.3 1 483 119 119 SER CA C 58.700 0.3 1 484 119 119 SER CB C 63.873 0.3 1 485 119 119 SER N N 115.143 0.3 1 486 120 120 ASN H H 8.459 0.020 1 487 120 120 ASN C C 175.014 0.3 1 488 120 120 ASN CA C 53.846 0.3 1 489 120 120 ASN N N 120.082 0.3 1 490 121 121 ASN CA C 53.500 0.3 1 491 121 121 ASN CB C 38.900 0.3 1 492 122 122 ALA H H 8.216 0.020 1 493 122 122 ALA C C 177.301 0.3 1 494 122 122 ALA CA C 53.032 0.3 1 495 122 122 ALA CB C 19.442 0.3 1 496 122 122 ALA N N 124.042 0.3 1 497 123 123 VAL H H 8.129 0.020 1 498 123 123 VAL C C 176.491 0.3 1 499 123 123 VAL CA C 62.084 0.3 1 500 123 123 VAL CB C 33.091 0.3 1 501 123 123 VAL N N 119.132 0.3 1 502 124 124 THR H H 8.305 0.020 1 503 124 124 THR C C 174.743 0.3 1 504 124 124 THR CA C 61.581 0.3 1 505 124 124 THR CB C 69.972 0.3 1 506 124 124 THR N N 117.260 0.3 1 507 125 125 THR H H 8.152 0.020 1 508 125 125 THR C C 174.509 0.3 1 509 125 125 THR CA C 61.830 0.3 1 510 125 125 THR CB C 69.880 0.3 1 511 125 125 THR N N 115.688 0.3 1 512 126 126 CYS H H 8.389 0.020 1 513 126 126 CYS C C 175.014 0.3 1 514 126 126 CYS CA C 58.668 0.3 1 515 126 126 CYS CB C 28.257 0.3 1 516 126 126 CYS N N 121.149 0.3 1 517 127 127 GLY H H 8.492 0.020 1 518 127 127 GLY C C 173.969 0.3 1 519 127 127 GLY CA C 45.454 0.3 1 520 127 127 GLY N N 111.371 0.3 1 521 128 128 ASN H H 8.411 0.020 1 522 128 128 ASN C C 175.788 0.3 1 523 128 128 ASN CA C 53.636 0.3 1 524 128 128 ASN CB C 39.291 0.3 1 525 128 128 ASN N N 118.773 0.3 1 526 129 129 GLY H H 8.477 0.020 1 527 129 129 GLY C C 173.464 0.3 1 528 129 129 GLY CA C 45.481 0.3 1 529 129 129 GLY N N 109.960 0.3 1 530 130 130 SER H H 7.858 0.020 1 531 130 130 SER C C 178.652 0.3 1 532 130 130 SER CA C 60.001 0.3 1 533 130 130 SER CB C 65.037 0.3 1 534 130 130 SER N N 121.301 0.3 1 stop_ save_