data_27935 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 13C, and 15N Chemical Shift Assignments for C3 domain of Adhesin P1. ; _BMRB_accession_number 27935 _BMRB_flat_file_name bmr27935.str _Entry_type original _Submission_date 2019-06-04 _Accession_date 2019-06-04 _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 Riviere Gwladys L. . 2 Long Joanna R. . 3 Brady Jeannine L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 117 "13C chemical shifts" 344 "15N chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-12-10 original BMRB . stop_ _Original_release_date 2019-06-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Characterization of an intermolecular quaternary interaction between discrete segments of the Streptococcus mutans adhesin P1 by NMR Spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31782893 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Riviere Gwladys . . 2 Peng Emily-Qingqing Q. . 3 Brotgandel Albert . . 4 Andring Jacob T. . 5 Lakshmanan Renuk V. . 6 Agbandje-McKenna M . . 7 McKenna Robert . . 8 Brady 'L Jeannine' J. . 9 Long Joanna R. . stop_ _Journal_abbreviation 'FEBS J.' _Journal_name_full 'The FEBS journal' _Journal_volume . _Journal_issue . _Journal_ISSN 1742-4658 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2019 _Details . loop_ _Keyword 'Adhesin P1' 'C123 domain' 'C3 domain' 'Quaternary interaction' 'Streptoccocus mutans' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C3 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C3 monomer' $C3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Cellular adhesion' 'Quaternary interaction with A3VP1 domain' 'biofilm-associated amyloid formation' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_C3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C3 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 175 _Mol_residue_sequence ; MASMTGGQQMGRIQINPKKD VTLTLDPADTNNVDGQTIPL NTVFNYRLIGGIIPANHSEE LFKYNFYDDYDQTGDHYTGQ YKVFAKVDITLKNGVIIKSG TELTQYTTAEVDTTKGAITI KFKEAFLRSVSIDSAFQAES YIQMKRIAVGTFENTYINTV NGVTYSSLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 SER 4 MET 5 THR 6 GLY 7 GLY 8 GLN 9 GLN 10 MET 11 GLY 12 ARG 13 ILE 14 GLN 15 ILE 16 ASN 17 PRO 18 LYS 19 LYS 20 ASP 21 VAL 22 THR 23 LEU 24 THR 25 LEU 26 ASP 27 PRO 28 ALA 29 ASP 30 THR 31 ASN 32 ASN 33 VAL 34 ASP 35 GLY 36 GLN 37 THR 38 ILE 39 PRO 40 LEU 41 ASN 42 THR 43 VAL 44 PHE 45 ASN 46 TYR 47 ARG 48 LEU 49 ILE 50 GLY 51 GLY 52 ILE 53 ILE 54 PRO 55 ALA 56 ASN 57 HIS 58 SER 59 GLU 60 GLU 61 LEU 62 PHE 63 LYS 64 TYR 65 ASN 66 PHE 67 TYR 68 ASP 69 ASP 70 TYR 71 ASP 72 GLN 73 THR 74 GLY 75 ASP 76 HIS 77 TYR 78 THR 79 GLY 80 GLN 81 TYR 82 LYS 83 VAL 84 PHE 85 ALA 86 LYS 87 VAL 88 ASP 89 ILE 90 THR 91 LEU 92 LYS 93 ASN 94 GLY 95 VAL 96 ILE 97 ILE 98 LYS 99 SER 100 GLY 101 THR 102 GLU 103 LEU 104 THR 105 GLN 106 TYR 107 THR 108 THR 109 ALA 110 GLU 111 VAL 112 ASP 113 THR 114 THR 115 LYS 116 GLY 117 ALA 118 ILE 119 THR 120 ILE 121 LYS 122 PHE 123 LYS 124 GLU 125 ALA 126 PHE 127 LEU 128 ARG 129 SER 130 VAL 131 SER 132 ILE 133 ASP 134 SER 135 ALA 136 PHE 137 GLN 138 ALA 139 GLU 140 SER 141 TYR 142 ILE 143 GLN 144 MET 145 LYS 146 ARG 147 ILE 148 ALA 149 VAL 150 GLY 151 THR 152 PHE 153 GLU 154 ASN 155 THR 156 TYR 157 ILE 158 ASN 159 THR 160 VAL 161 ASN 162 GLY 163 VAL 164 THR 165 TYR 166 SER 167 SER 168 LEU 169 GLU 170 HIS 171 HIS 172 HIS 173 HIS 174 HIS 175 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $C3 'E. coli' 562 Bacteria . Escherichia coli 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 $C3 'recombinant technology' . Escherichia coli . 'pET 23' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; [C3]=500 uM 10 mM MES +100 mM NaCl pH5 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C3 200 uM '[U-100% 15N]' $C3 500 uM '[U-100% 13C; U-100% 15N]' MES 10 mM 'natural abundance' NaCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Advanced Magnetic Resonance Imaging and Spectroscopy Facility' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'National High Magnetic Field Laboratory' 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_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_ save_3D_HCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _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_ save_3D_1H-15N_NOESY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC' _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' 100 . mM pH 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 'methyl carbons' ppm 4.699 na direct . . . . water H 1 protons ppm 4.699 na direct . . . 1.0 water N 15 nitrogen ppm 4.699 na direct . . . . 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_ _Software_label $CCPNMR stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HCACO' '3D HN(COCA)CB' '3D CBCA(CO)NH' '3D 1H-15N NOESY-HSQC' 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 'C3 monomer' _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 SER H H 8.4951 . 1 2 3 3 SER C C 174.3470 . 1 3 3 3 SER CA C 58.2450 . 1 4 3 3 SER CB C 63.7961 . 1 5 3 3 SER N N 114.9512 . 1 6 4 4 MET H H 8.5277 . 1 7 4 4 MET C C 176.4453 . 1 8 4 4 MET CA C 55.4837 . 1 9 4 4 MET CB C 32.9601 . 1 10 4 4 MET N N 122.9491 . 1 11 5 5 THR H H 8.1015 . 1 12 5 5 THR C C 175.0831 . 1 13 5 5 THR CA C 61.8681 . 1 14 5 5 THR CB C 69.7450 . 1 15 5 5 THR N N 114.8371 . 1 16 6 6 GLY H H 8.3370 . 1 17 6 6 GLY C C 174.6851 . 1 18 6 6 GLY CA C 45.4359 . 1 19 6 6 GLY N N 111.2915 . 1 20 7 7 GLY H H 8.1967 . 1 21 7 7 GLY C C 174.2668 . 1 22 7 7 GLY CA C 45.2174 . 1 23 7 7 GLY N N 108.6221 . 1 24 8 8 GLN H H 8.1637 . 1 25 8 8 GLN C C 176.0124 . 1 26 8 8 GLN CA C 55.9070 . 1 27 8 8 GLN CB C 29.2950 . 1 28 8 8 GLN N N 119.7442 . 1 29 9 9 GLN H H 8.3471 . 1 30 9 9 GLN C C 175.9550 . 1 31 9 9 GLN CA C 55.8614 . 1 32 9 9 GLN CB C 29.0636 . 1 33 9 9 GLN N N 121.4383 . 1 34 10 10 MET H H 8.2974 . 1 35 10 10 MET C C 176.5874 . 1 36 10 10 MET CA C 55.5816 . 1 37 10 10 MET CB C 32.6508 . 1 38 10 10 MET N N 121.7136 . 1 39 11 11 GLY H H 8.3078 . 1 40 11 11 GLY C C 173.5486 . 1 41 11 11 GLY CA C 45.1678 . 1 42 11 11 GLY N N 110.1383 . 1 43 12 12 ARG H H 7.9068 . 1 44 12 12 ARG C C 175.6850 . 1 45 12 12 ARG CA C 55.9343 . 1 46 12 12 ARG CB C 30.7795 . 1 47 12 12 ARG N N 120.5904 . 1 48 13 13 ILE H H 8.5115 . 1 49 13 13 ILE C C 176.4958 . 1 50 13 13 ILE CA C 60.1211 . 1 51 13 13 ILE CB C 38.8465 . 1 52 13 13 ILE N N 126.0621 . 1 53 14 14 GLN H H 8.5634 . 1 54 14 14 GLN C C 175.7932 . 1 55 14 14 GLN CA C 55.5005 . 1 56 14 14 GLN CB C 29.4706 . 1 57 14 14 GLN N N 127.2937 . 1 58 15 15 ILE H H 8.2150 . 1 59 15 15 ILE C C 176.9479 . 1 60 15 15 ILE CA C 62.2378 . 1 61 15 15 ILE CB C 41.3653 . 1 62 15 15 ILE N N 122.9590 . 1 63 16 16 ASN H H 8.3449 . 1 64 16 16 ASN C C 176.5616 . 1 65 16 16 ASN CA C 56.9935 . 1 66 16 16 ASN CB C 42.2620 . 1 67 16 16 ASN N N 124.2525 . 1 68 27 27 PRO C C 176.1144 . 1 69 27 27 PRO CA C 64.2392 . 1 70 27 27 PRO CB C 32.5753 . 1 71 28 28 ALA H H 8.0876 . 1 72 28 28 ALA C C 177.4221 . 1 73 28 28 ALA CA C 52.3944 . 1 74 28 28 ALA CB C 19.1572 . 1 75 28 28 ALA N N 118.0474 . 1 76 29 29 ASP H H 7.7917 . 1 77 29 29 ASP C C 176.1813 . 1 78 29 29 ASP CA C 53.4835 . 1 79 29 29 ASP CB C 41.8715 . 1 80 29 29 ASP N N 119.4381 . 1 81 30 30 THR H H 8.2176 . 1 82 30 30 THR C C 174.8390 . 1 83 30 30 THR CA C 62.0986 . 1 84 30 30 THR CB C 69.2166 . 1 85 30 30 THR N N 114.7902 . 1 86 31 31 ASN H H 8.3455 . 1 87 31 31 ASN C C 174.6602 . 1 88 31 31 ASN CA C 53.3702 . 1 89 31 31 ASN CB C 39.3650 . 1 90 31 31 ASN N N 120.8656 . 1 91 32 32 ASN H H 8.3082 . 1 92 32 32 ASN C C 175.1839 . 1 93 32 32 ASN CA C 53.3880 . 1 94 32 32 ASN CB C 39.0315 . 1 95 32 32 ASN N N 119.8784 . 1 96 33 33 VAL H H 8.1929 . 1 97 33 33 VAL C C 175.8079 . 1 98 33 33 VAL CA C 62.1426 . 1 99 33 33 VAL CB C 32.7794 . 1 100 33 33 VAL N N 120.5677 . 1 101 34 34 ASP H H 8.3616 . 1 102 34 34 ASP C C 176.7464 . 1 103 34 34 ASP CA C 54.5531 . 1 104 34 34 ASP CB C 41.2937 . 1 105 34 34 ASP N N 124.2171 . 1 106 35 35 GLY H H 8.3395 . 1 107 35 35 GLY C C 174.1836 . 1 108 35 35 GLY CA C 45.3689 . 1 109 35 35 GLY N N 109.4808 . 1 110 36 36 GLN H H 7.9726 . 1 111 36 36 GLN C C 175.6082 . 1 112 36 36 GLN CA C 55.8790 . 1 113 36 36 GLN CB C 29.9851 . 1 114 36 36 GLN N N 119.8499 . 1 115 51 51 GLY H H 8.3136 . 1 116 51 51 GLY C C 174.37 . 1 117 51 51 GLY CA C 45.2922 . 1 118 51 51 GLY N N 106.0361 . 1 119 52 52 ILE H H 8.3718 . 1 120 52 52 ILE C C 175.3813 . 1 121 52 52 ILE CA C 60.5072 . 1 122 52 52 ILE CB C 40.3401 . 1 123 52 52 ILE N N 122.2032 . 1 124 53 53 ILE H H 8.8674 . 1 125 53 53 ILE C C 173.6810 . 1 126 53 53 ILE CA C 56.4704 . 1 127 53 53 ILE CB C 37.8952 . 1 128 53 53 ILE N N 131.8375 . 1 129 54 54 PRO C C 175.9441 . 1 130 54 54 PRO CA C 62.0498 . 1 131 54 54 PRO CB C 32.8322 . 1 132 55 55 ALA H H 8.4374 . 1 133 55 55 ALA C C 177.7597 . 1 134 55 55 ALA CA C 52.4903 . 1 135 55 55 ALA CB C 18.8756 . 1 136 55 55 ALA N N 120.8808 . 1 137 56 56 ASN H H 8.0274 . 1 138 56 56 ASN C C 174.7551 . 1 139 56 56 ASN CA C 54.5659 . 1 140 56 56 ASN CB C 36.6168 . 1 141 56 56 ASN N N 114.3355 . 1 142 57 57 HIS H H 7.0825 . 1 143 57 57 HIS C C 174.5212 . 1 144 57 57 HIS CA C 55.0998 . 1 145 57 57 HIS CB C 27.8919 . 1 146 57 57 HIS N N 113.4934 . 1 147 58 58 SER H H 8.1643 . 1 148 58 58 SER C C 174.1066 . 1 149 58 58 SER CA C 60.4511 . 1 150 58 58 SER CB C 63.6633 . 1 151 58 58 SER N N 113.1793 . 1 152 59 59 GLU H H 7.9456 . 1 153 59 59 GLU C C 175.2912 . 1 154 59 59 GLU CA C 54.7956 . 1 155 59 59 GLU CB C 32.1126 . 1 156 59 59 GLU N N 120.5283 . 1 157 60 60 GLU H H 8.3384 . 1 158 60 60 GLU C C 176.3481 . 1 159 60 60 GLU CA C 57.0913 . 1 160 60 60 GLU CB C 30.1541 . 1 161 60 60 GLU N N 121.5920 . 1 162 61 61 LEU H H 8.4283 . 1 163 61 61 LEU C C 174.1165 . 1 164 61 61 LEU CA C 54.5841 . 1 165 61 61 LEU CB C 43.1285 . 1 166 61 61 LEU N N 125.4596 . 1 167 62 62 PHE H H 8.6538 . 1 168 62 62 PHE C C 174.2167 . 1 169 62 62 PHE CA C 56.4627 . 1 170 62 62 PHE CB C 41.3119 . 1 171 62 62 PHE N N 116.1460 . 1 172 63 63 LYS H H 6.9934 . 1 173 63 63 LYS C C 174.1425 . 1 174 63 63 LYS CA C 55.8550 . 1 175 63 63 LYS CB C 36.1995 . 1 176 63 63 LYS N N 123.0272 . 1 177 64 64 TYR H H 8.8070 . 1 178 64 64 TYR C C 173.1603 . 1 179 64 64 TYR CA C 58.5543 . 1 180 64 64 TYR CB C 39.3222 . 1 181 64 64 TYR N N 129.6862 . 1 182 65 65 ASN H H 8.6336 . 1 183 65 65 ASN C C 176.1031 . 1 184 65 65 ASN CA C 50.8624 . 1 185 65 65 ASN CB C 41.6139 . 1 186 65 65 ASN N N 122.2195 . 1 187 66 66 PHE H H 9.9806 . 1 188 66 66 PHE C C 172.8521 . 1 189 66 66 PHE CA C 56.7448 . 1 190 66 66 PHE CB C 42.1981 . 1 191 66 66 PHE N N 121.0081 . 1 192 67 67 TYR H H 9.1360 . 1 193 67 67 TYR C C 173.7003 . 1 194 67 67 TYR CA C 56.2321 . 1 195 67 67 TYR CB C 40.6466 . 1 196 67 67 TYR N N 124.6279 . 1 197 68 68 ASP H H 8.9508 . 1 198 68 68 ASP C C 175.1372 . 1 199 68 68 ASP CA C 52.4474 . 1 200 68 68 ASP CB C 41.1738 . 1 201 68 68 ASP N N 127.1384 . 1 202 69 69 ASP H H 7.5793 . 1 203 69 69 ASP CA C 53.6861 . 1 204 69 69 ASP CB C 40.1589 . 1 205 69 69 ASP N N 122.6827 . 1 206 71 71 ASP C C 177.2959 . 1 207 72 72 GLN H H 8.9431 . 1 208 72 72 GLN C C 176.6023 . 1 209 72 72 GLN CA C 57.3161 . 1 210 72 72 GLN CB C 28.7884 . 1 211 72 72 GLN N N 125.9682 . 1 212 73 73 THR H H 8.5381 . 1 213 73 73 THR C C 174.0634 . 1 214 73 73 THR CA C 64.0857 . 1 215 73 73 THR CB C 68.8176 . 1 216 73 73 THR N N 112.7996 . 1 217 74 74 GLY H H 7.0349 . 1 218 74 74 GLY C C 171.4198 . 1 219 74 74 GLY CA C 44.6750 . 1 220 74 74 GLY N N 106.7514 . 1 221 75 75 ASP H H 8.4402 . 1 222 75 75 ASP C C 172.7411 . 1 223 75 75 ASP CA C 53.4962 . 1 224 75 75 ASP CB C 44.1654 . 1 225 75 75 ASP N N 123.1103 . 1 226 76 76 HIS H H 8.6646 . 1 227 76 76 HIS C C 174.0024 . 1 228 76 76 HIS CA C 53.2959 . 1 229 76 76 HIS CB C 31.6587 . 1 230 76 76 HIS N N 118.5100 . 1 231 77 77 TYR H H 7.4531 . 1 232 77 77 TYR CA C 56.9191 . 1 233 77 77 TYR N N 128.4435 . 1 234 78 78 THR C C 174.5746 . 1 235 78 78 THR CA C 62.0937 . 1 236 78 78 THR CB C 69.9091 . 1 237 79 79 GLY H H 8.5006 . 1 238 79 79 GLY C C 172.6884 . 1 239 79 79 GLY CA C 45.5210 . 1 240 79 79 GLY N N 111.9173 . 1 241 80 80 GLN H H 6.5618 . 1 242 80 80 GLN C C 172.0680 . 1 243 80 80 GLN CA C 54.3672 . 1 244 80 80 GLN CB C 31.4273 . 1 245 80 80 GLN N N 117.3349 . 1 246 81 81 TYR H H 7.4219 . 1 247 81 81 TYR C C 173.1038 . 1 248 81 81 TYR CA C 55.7874 . 1 249 81 81 TYR CB C 41.5563 . 1 250 81 81 TYR N N 119.1894 . 1 251 82 82 LYS H H 8.6978 . 1 252 82 82 LYS C C 175.0521 . 1 253 82 82 LYS CA C 55.4343 . 1 254 82 82 LYS N N 118.1577 . 1 255 83 83 VAL H H 7.9663 . 1 256 83 83 VAL C C 174.5456 . 1 257 83 83 VAL CA C 60.3380 . 1 258 83 83 VAL CB C 35.3676 . 1 259 83 83 VAL N N 121.2276 . 1 260 84 84 PHE H H 9.2952 . 1 261 84 84 PHE C C 175.7479 . 1 262 84 84 PHE CA C 56.7008 . 1 263 84 84 PHE CB C 44.3903 . 1 264 84 84 PHE N N 122.9174 . 1 265 85 85 ALA H H 8.7922 . 1 266 85 85 ALA C C 178.4793 . 1 267 85 85 ALA CA C 52.6905 . 1 268 85 85 ALA CB C 19.1893 . 1 269 85 85 ALA N N 123.4060 . 1 270 86 86 LYS H H 8.3365 . 1 271 86 86 LYS C C 174.0916 . 1 272 86 86 LYS CA C 55.6512 . 1 273 86 86 LYS CB C 35.0636 . 1 274 86 86 LYS N N 125.8643 . 1 275 87 87 VAL H H 7.1568 . 1 276 87 87 VAL C C 173.4904 . 1 277 87 87 VAL CA C 58.0401 . 1 278 87 87 VAL CB C 35.7814 . 1 279 87 87 VAL N N 109.8688 . 1 280 88 88 ASP H H 8.0261 . 1 281 88 88 ASP C C 176.2741 . 1 282 88 88 ASP CA C 54.1675 . 1 283 88 88 ASP CB C 39.9330 . 1 284 88 88 ASP N N 118.8953 . 1 285 89 89 ILE H H 9.1927 . 1 286 89 89 ILE C C 174.6500 . 1 287 89 89 ILE CA C 60.2136 . 1 288 89 89 ILE CB C 42.7482 . 1 289 89 89 ILE N N 126.2781 . 1 290 90 90 THR H H 9.1352 . 1 291 90 90 THR C C 174.0795 . 1 292 90 90 THR CA C 61.7936 . 1 293 90 90 THR CB C 70.0684 . 1 294 90 90 THR N N 124.1938 . 1 295 91 91 LEU H H 9.0277 . 1 296 91 91 LEU C C 180.2463 . 1 297 91 91 LEU CA C 53.9687 . 1 298 91 91 LEU CB C 41.4371 . 1 299 91 91 LEU N N 125.4450 . 1 300 92 92 LYS H H 9.0787 . 1 301 92 92 LYS C C 176.8269 . 1 302 92 92 LYS CA C 60.1364 . 1 303 92 92 LYS CB C 33.1564 . 1 304 92 92 LYS N N 122.0179 . 1 305 93 93 ASN H H 7.6155 . 1 306 93 93 ASN C C 176.5752 . 1 307 93 93 ASN CA C 52.4008 . 1 308 93 93 ASN CB C 37.0328 . 1 309 93 93 ASN N N 113.9112 . 1 310 94 94 GLY H H 7.9619 . 1 311 94 94 GLY C C 174.3106 . 1 312 94 94 GLY CA C 44.9301 . 1 313 94 94 GLY N N 108.2136 . 1 314 95 95 VAL H H 7.4865 . 1 315 95 95 VAL C C 174.0333 . 1 316 95 95 VAL CA C 64.1646 . 1 317 95 95 VAL CB C 32.1403 . 1 318 95 95 VAL N N 123.2640 . 1 319 96 96 ILE H H 8.0084 . 1 320 96 96 ILE C C 176.9199 . 1 321 96 96 ILE CA C 59.7360 . 1 322 96 96 ILE CB C 40.0476 . 1 323 96 96 ILE N N 125.2525 . 1 324 97 97 ILE H H 9.7183 . 1 325 97 97 ILE C C 174.9185 . 1 326 97 97 ILE CA C 60.2345 . 1 327 97 97 ILE CB C 38.8733 . 1 328 97 97 ILE N N 131.4247 . 1 329 98 98 LYS H H 8.4235 . 1 330 98 98 LYS C C 178.5706 . 1 331 98 98 LYS CA C 55.4895 . 1 332 98 98 LYS CB C 32.3559 . 1 333 98 98 LYS N N 125.4664 . 1 334 99 99 SER H H 9.3885 . 1 335 99 99 SER C C 175.0783 . 1 336 99 99 SER CA C 60.4708 . 1 337 99 99 SER CB C 62.6533 . 1 338 99 99 SER N N 118.6184 . 1 339 100 100 GLY H H 8.3295 . 1 340 100 100 GLY C C 174.9107 . 1 341 100 100 GLY CA C 44.6752 . 1 342 100 100 GLY N N 114.1297 . 1 343 101 101 THR H H 7.8658 . 1 344 101 101 THR C C 174.0165 . 1 345 101 101 THR CA C 64.5582 . 1 346 101 101 THR CB C 69.3713 . 1 347 101 101 THR N N 117.5530 . 1 348 102 102 GLU H H 9.2341 . 1 349 102 102 GLU C C 175.6274 . 1 350 102 102 GLU CA C 58.0673 . 1 351 102 102 GLU CB C 28.8043 . 1 352 102 102 GLU N N 128.8019 . 1 353 103 103 LEU H H 8.9011 . 1 354 103 103 LEU C C 176.2878 . 1 355 103 103 LEU CA C 52.9742 . 1 356 103 103 LEU CB C 44.8187 . 1 357 103 103 LEU N N 123.7382 . 1 358 104 104 THR H H 7.5039 . 1 359 104 104 THR C C 175.9572 . 1 360 104 104 THR CA C 65.9141 . 1 361 104 104 THR CB C 68.7531 . 1 362 104 104 THR N N 118.0496 . 1 363 105 105 GLN H H 9.5275 . 1 364 105 105 GLN C C 175.5568 . 1 365 105 105 GLN CA C 57.8108 . 1 366 105 105 GLN CB C 26.8209 . 1 367 105 105 GLN N N 119.7296 . 1 368 106 106 TYR H H 7.8771 . 1 369 106 106 TYR C C 173.4718 . 1 370 106 106 TYR CA C 56.8025 . 1 371 106 106 TYR CB C 37.5381 . 1 372 106 106 TYR N N 121.1194 . 1 373 107 107 THR H H 7.6300 . 1 374 107 107 THR C C 172.7455 . 1 375 107 107 THR CA C 59.4668 . 1 376 107 107 THR CB C 74.0585 . 1 377 107 107 THR N N 108.8400 . 1 378 108 108 THR H H 8.5989 . 1 379 108 108 THR C C 172.2641 . 1 380 108 108 THR CA C 60.4156 . 1 381 108 108 THR CB C 71.8023 . 1 382 108 108 THR N N 109.9579 . 1 383 109 109 ALA H H 8.3726 . 1 384 109 109 ALA C C 177.0718 . 1 385 109 109 ALA CA C 50.5451 . 1 386 109 109 ALA CB C 22.7340 . 1 387 109 109 ALA N N 121.1350 . 1 388 110 110 GLU H H 8.6853 . 1 389 110 110 GLU C C 174.8617 . 1 390 110 110 GLU CA C 54.6837 . 1 391 110 110 GLU CB C 32.6393 . 1 392 110 110 GLU N N 122.1114 . 1 393 111 111 VAL H H 8.7858 . 1 394 111 111 VAL C C 174.7800 . 1 395 111 111 VAL CA C 61.2131 . 1 396 111 111 VAL CB C 34.3710 . 1 397 111 111 VAL N N 125.1143 . 1 398 112 112 ASP H H 8.9307 . 1 399 112 112 ASP C C 177.8520 . 1 400 112 112 ASP CA C 52.1964 . 1 401 112 112 ASP CB C 41.8868 . 1 402 112 112 ASP N N 127.4206 . 1 403 113 113 THR H H 8.8447 . 1 404 113 113 THR C C 176.0196 . 1 405 113 113 THR CA C 63.5369 . 1 406 113 113 THR CB C 68.5150 . 1 407 113 113 THR N N 117.1593 . 1 408 114 114 THR H H 8.3728 . 1 409 114 114 THR C C 175.7203 . 1 410 114 114 THR CA C 65.3912 . 1 411 114 114 THR CB C 68.3263 . 1 412 114 114 THR N N 119.8225 . 1 413 115 115 LYS H H 7.6881 . 1 414 115 115 LYS C C 177.2886 . 1 415 115 115 LYS CA C 55.9993 . 1 416 115 115 LYS CB C 33.6488 . 1 417 115 115 LYS N N 119.8142 . 1 418 116 116 GLY H H 7.3665 . 1 419 116 116 GLY C C 171.0126 . 1 420 116 116 GLY CA C 46.6933 . 1 421 116 116 GLY N N 109.1313 . 1 422 117 117 ALA H H 7.7597 . 1 423 117 117 ALA C C 175.4322 . 1 424 117 117 ALA CA C 50.9480 . 1 425 117 117 ALA CB C 21.7784 . 1 426 117 117 ALA N N 121.4401 . 1 427 118 118 ILE H H 8.7869 . 1 428 118 118 ILE C C 177.1718 . 1 429 118 118 ILE CA C 58.9879 . 1 430 118 118 ILE CB C 42.5367 . 1 431 118 118 ILE N N 122.0498 . 1 432 119 119 THR H H 8.6043 . 1 433 119 119 THR C C 174.0042 . 1 434 119 119 THR CA C 61.4140 . 1 435 119 119 THR CB C 69.8243 . 1 436 119 119 THR N N 121.9655 . 1 437 120 120 ILE H H 9.5208 . 1 438 120 120 ILE C C 175.0466 . 1 439 120 120 ILE CA C 60.0249 . 1 440 120 120 ILE CB C 40.6147 . 1 441 120 120 ILE N N 128.8137 . 1 442 121 121 LYS H H 8.9520 . 1 443 121 121 LYS C C 178.0641 . 1 444 121 121 LYS CA C 54.4357 . 1 445 121 121 LYS CB C 35.8361 . 1 446 121 121 LYS N N 125.9473 . 1 447 122 122 PHE H H 8.0325 . 1 448 122 122 PHE C C 177.7432 . 1 449 122 122 PHE CA C 60.1100 . 1 450 122 122 PHE CB C 40.4978 . 1 451 122 122 PHE N N 120.6816 . 1 452 123 123 LYS H H 9.0669 . 1 453 123 123 LYS C C 177.8512 . 1 454 123 123 LYS CA C 57.1286 . 1 455 123 123 LYS CB C 33.0577 . 1 456 123 123 LYS N N 123.0142 . 1 457 124 124 GLU H H 9.1139 . 1 458 124 124 GLU C C 177.8383 . 1 459 124 124 GLU CA C 60.4809 . 1 460 124 124 GLU CB C 29.6492 . 1 461 124 124 GLU N N 128.7807 . 1 462 125 125 ALA H H 8.8703 . 1 463 125 125 ALA C C 180.5955 . 1 464 125 125 ALA CA C 55.1021 . 1 465 125 125 ALA CB C 18.1316 . 1 466 125 125 ALA N N 117.9892 . 1 467 126 126 PHE H H 6.8660 . 1 468 126 126 PHE C C 178.3354 . 1 469 126 126 PHE CA C 60.3516 . 1 470 126 126 PHE CB C 39.0837 . 1 471 126 126 PHE N N 115.1024 . 1 472 127 127 LEU H H 7.4823 . 1 473 127 127 LEU C C 179.2582 . 1 474 127 127 LEU CA C 57.6038 . 1 475 127 127 LEU CB C 40.3299 . 1 476 127 127 LEU N N 121.0366 . 1 477 128 128 ARG H H 8.3618 . 1 478 128 128 ARG C C 175.9642 . 1 479 128 128 ARG CA C 58.5261 . 1 480 128 128 ARG CB C 29.9212 . 1 481 128 128 ARG N N 116.2886 . 1 482 129 129 SER H H 7.3632 . 1 483 129 129 SER C C 173.1326 . 1 484 129 129 SER CA C 59.0230 . 1 485 129 129 SER CB C 63.9979 . 1 486 129 129 SER N N 114.4935 . 1 487 130 130 VAL H H 6.9056 . 1 488 130 130 VAL C C 176.5885 . 1 489 130 130 VAL CA C 63.8372 . 1 490 130 130 VAL CB C 31.7616 . 1 491 130 130 VAL N N 125.5702 . 1 492 131 131 SER H H 8.7022 . 1 493 131 131 SER C C 177.6804 . 1 494 131 131 SER CA C 58.5167 . 1 495 131 131 SER CB C 63.0912 . 1 496 131 131 SER N N 122.0094 . 1 497 132 132 ILE H H 8.8889 . 1 498 132 132 ILE C C 174.5395 . 1 499 132 132 ILE CA C 62.7799 . 1 500 132 132 ILE CB C 37.2432 . 1 501 132 132 ILE N N 127.6303 . 1 502 133 133 ASP H H 7.5825 . 1 503 133 133 ASP C C 177.0811 . 1 504 133 133 ASP CA C 54.1100 . 1 505 133 133 ASP CB C 41.1800 . 1 506 133 133 ASP N N 115.6924 . 1 507 134 134 SER H H 7.3017 . 1 508 134 134 SER C C 175.5009 . 1 509 134 134 SER CA C 57.7568 . 1 510 134 134 SER CB C 65.4610 . 1 511 134 134 SER N N 114.9671 . 1 512 135 135 ALA H H 8.4837 . 1 513 135 135 ALA C C 178.0957 . 1 514 135 135 ALA CA C 52.2206 . 1 515 135 135 ALA CB C 20.1743 . 1 516 135 135 ALA N N 126.8457 . 1 517 136 136 PHE H H 8.7243 . 1 518 136 136 PHE C C 172.5001 . 1 519 136 136 PHE CA C 60.5864 . 1 520 136 136 PHE CB C 42.7894 . 1 521 136 136 PHE N N 115.5104 . 1 522 137 137 GLN H H 5.3832 . 1 523 137 137 GLN C C 172.9185 . 1 524 137 137 GLN CA C 56.4612 . 1 525 137 137 GLN CB C 30.4950 . 1 526 137 137 GLN N N 124.0667 . 1 527 138 138 ALA H H 7.7327 . 1 528 138 138 ALA C C 173.9285 . 1 529 138 138 ALA CA C 50.0903 . 1 530 138 138 ALA CB C 23.7567 . 1 531 138 138 ALA N N 128.0677 . 1 532 139 139 GLU H H 8.8865 . 1 533 139 139 GLU C C 174.1015 . 1 534 139 139 GLU CA C 53.5909 . 1 535 139 139 GLU CB C 33.9292 . 1 536 139 139 GLU N N 115.3405 . 1 537 140 140 SER H H 8.5961 . 1 538 140 140 SER C C 171.7117 . 1 539 140 140 SER CA C 56.6952 . 1 540 140 140 SER CB C 66.6324 . 1 541 140 140 SER N N 116.0190 . 1 542 141 141 TYR H H 9.3905 . 1 543 141 141 TYR C C 175.0125 . 1 544 141 141 TYR CA C 56.7091 . 1 545 141 141 TYR N N 123.4116 . 1 546 142 142 ILE H H 8.7802 . 1 547 142 142 ILE C C 173.7873 . 1 548 142 142 ILE CA C 59.9294 . 1 549 142 142 ILE CB C 40.4020 . 1 550 142 142 ILE N N 118.5606 . 1 551 143 143 GLN H H 8.0123 . 1 552 143 143 GLN C C 172.8655 . 1 553 143 143 GLN CA C 56.7521 . 1 554 143 143 GLN CB C 31.4557 . 1 555 143 143 GLN N N 127.6962 . 1 556 148 148 ALA H H 7.2534 . 1 557 148 148 ALA C C 175.1824 . 1 558 148 148 ALA CA C 51.3067 . 1 559 148 148 ALA CB C 23.0349 . 1 560 148 148 ALA N N 122.1578 . 1 561 149 149 VAL H H 8.2715 . 1 562 149 149 VAL C C 175.8865 . 1 563 149 149 VAL CA C 62.3113 . 1 564 149 149 VAL CB C 32.6892 . 1 565 149 149 VAL N N 117.6136 . 1 566 150 150 GLY H H 8.1314 . 1 567 150 150 GLY C C 171.5635 . 1 568 150 150 GLY CA C 44.5253 . 1 569 150 150 GLY N N 113.3035 . 1 570 151 151 THR H H 7.5079 . 1 571 151 151 THR C C 173.2576 . 1 572 151 151 THR CA C 60.9152 . 1 573 151 151 THR CB C 70.1448 . 1 574 151 151 THR N N 114.3533 . 1 575 152 152 PHE H H 8.1136 . 1 576 152 152 PHE CA C 57.5942 . 1 577 152 152 PHE CB C 41.7917 . 1 578 152 152 PHE N N 123.3941 . 1 stop_ save_