data_27532 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chain NMR assignments for the ribosome Binding Factor A (RbfA) from Staphylococcus aureus ; _BMRB_accession_number 27532 _BMRB_flat_file_name bmr27532.str _Entry_type original _Submission_date 2018-07-03 _Accession_date 2018-07-03 _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 Usachev Konstantin S. . 2 Blokhin Dmitriy S. . 3 Bikmullin Aydar G. . 4 Nurullina Liliya I. . 5 Validov Shamil Z. . 6 Garaeva Natalia S. . 7 Klochkov Vladimir V. . 8 Aganov Albert V. . 9 Khusainov Iskander S.H. . 10 Yusupov Marat M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 356 "13C chemical shifts" 339 "15N chemical shifts" 102 "coupling constants" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-11 update BMRB 'update entry citation' 2018-10-03 original author 'original release' stop_ _Original_release_date 2018-07-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone and side chain NMR assignments for the ribosome binding factor A (RbfA) from Staphylococcus aureus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30225569 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Blokhin Dmitriy S. . 2 Bikmullin Aydar . . 3 Nurullina Liliya . . 4 Garaeva Natalia . . 5 Validov Shamil . . 6 Klochkov Vladimir . . 7 Aganov Albert . . 8 Khusainov Iskander . . 9 Yusupov Marat . . 10 Usachev Konstantin . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 13 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 27 _Page_last 30 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RbfA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RbfA $RbfA stop_ _System_molecular_weight 13669.7691 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RbfA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RbfA _Molecular_mass 13669.7691 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 118 _Mol_residue_sequence ; GSSMRAERVGEQMKKELMDI INNKVKDPRVGFITITDVVL TNDLSQAKVFLTVLGNDKEV ENTFKALDKAKGFIKSELGS RMRLRIMPELMYEYDQSIEY GNKIERMIQDLHKQDRVE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 MET 5 ARG 6 ALA 7 GLU 8 ARG 9 VAL 10 GLY 11 GLU 12 GLN 13 MET 14 LYS 15 LYS 16 GLU 17 LEU 18 MET 19 ASP 20 ILE 21 ILE 22 ASN 23 ASN 24 LYS 25 VAL 26 LYS 27 ASP 28 PRO 29 ARG 30 VAL 31 GLY 32 PHE 33 ILE 34 THR 35 ILE 36 THR 37 ASP 38 VAL 39 VAL 40 LEU 41 THR 42 ASN 43 ASP 44 LEU 45 SER 46 GLN 47 ALA 48 LYS 49 VAL 50 PHE 51 LEU 52 THR 53 VAL 54 LEU 55 GLY 56 ASN 57 ASP 58 LYS 59 GLU 60 VAL 61 GLU 62 ASN 63 THR 64 PHE 65 LYS 66 ALA 67 LEU 68 ASP 69 LYS 70 ALA 71 LYS 72 GLY 73 PHE 74 ILE 75 LYS 76 SER 77 GLU 78 LEU 79 GLY 80 SER 81 ARG 82 MET 83 ARG 84 LEU 85 ARG 86 ILE 87 MET 88 PRO 89 GLU 90 LEU 91 MET 92 TYR 93 GLU 94 TYR 95 ASP 96 GLN 97 SER 98 ILE 99 GLU 100 TYR 101 GLY 102 ASN 103 LYS 104 ILE 105 GLU 106 ARG 107 MET 108 ILE 109 GLN 110 ASP 111 LEU 112 HIS 113 LYS 114 GLN 115 ASP 116 ARG 117 VAL 118 GLU 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 $RbfA '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 $RbfA 'recombinant technology' 'Escherichia coli' Escherichia coli BL21star(DE3) pET28a 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 $RbfA 0.9 mM '[U-100% 13C; U-100% 15N]' 'phosphate buffer' 50 mM 'natural abundance' NH4Cl 250 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC/HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC/HMQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_HN(CA)CO_(H[N[ca[CO]]])_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'HN(CA)CO (H[N[ca[CO]]])' _Sample_label $sample_1 save_ save_CC(CO)NH_(HNco_C.relayed)_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'CC(CO)NH (HNco_C.relayed)' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_CondSet1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.250 . M pH 7.600 . pH pressure 1.000 . atm temperature 308.000 . 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '2D 1H-13C HSQC/HMQC' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' 'HN(CA)CO (H[N[ca[CO]]])' 'CC(CO)NH (HNco_C.relayed)' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $CondSet1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RbfA _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 C C 173.705 . 1 2 2 2 SER CA C 58.092 . 1 3 2 2 SER CB C 64.060 . 1 4 3 3 SER H H 7.929 0.004 1 5 3 3 SER HA H 4.150 0.005 1 6 3 3 SER HB2 H 3.720 0.006 1 7 3 3 SER C C 175.874 . 1 8 3 3 SER CA C 60.005 0.005 1 9 3 3 SER CB C 64.671 0.008 1 10 3 3 SER N N 122.921 0.025 1 11 4 4 MET HA H 4.453 0.001 1 12 4 4 MET CA C 54.380 0.033 1 13 5 5 ARG H H 8.065 0.004 1 14 5 5 ARG HA H 4.249 0.003 1 15 5 5 ARG HB2 H 1.669 0.007 2 16 5 5 ARG HB3 H 1.480 0.001 2 17 5 5 ARG HD2 H 3.067 0.002 1 18 5 5 ARG C C 173.897 0.028 1 19 5 5 ARG CA C 55.857 0.013 1 20 5 5 ARG CB C 30.886 0.048 1 21 5 5 ARG CD C 43.286 0.0 1 22 5 5 ARG N N 120.983 0.11 1 23 6 6 ALA H H 7.813 0.004 1 24 6 6 ALA HB H 1.213 0.009 1 25 6 6 ALA C C 182.405 . 1 26 6 6 ALA CA C 53.792 0.056 1 27 6 6 ALA CB C 19.911 0.004 1 28 6 6 ALA N N 130.787 0.025 1 29 8 8 ARG H H 7.664 . 1 30 8 8 ARG C C 179.380 . 1 31 8 8 ARG CA C 58.870 0.006 1 32 8 8 ARG N N 119.200 . 1 33 9 9 VAL H H 8.350 0.011 1 34 9 9 VAL HA H 3.656 0.013 1 35 9 9 VAL HB H 1.839 0.009 1 36 9 9 VAL C C 178.448 0.019 1 37 9 9 VAL CA C 66.413 0.07 1 38 9 9 VAL CB C 31.153 0.004 1 39 9 9 VAL N N 121.119 0.052 1 40 10 10 GLY H H 8.377 0.016 1 41 10 10 GLY HA2 H 3.887 0.009 2 42 10 10 GLY HA3 H 3.429 0.008 2 43 10 10 GLY C C 175.396 . 1 44 10 10 GLY CA C 47.930 0.025 1 45 10 10 GLY N N 108.338 0.111 1 46 11 11 GLU H H 7.765 0.014 1 47 11 11 GLU HA H 4.002 0.012 1 48 11 11 GLU HB2 H 2.064 0.031 2 49 11 11 GLU HB3 H 2.326 0.04 2 50 11 11 GLU C C 179.271 0.016 1 51 11 11 GLU CA C 59.352 0.012 1 52 11 11 GLU CB C 29.400 0.012 1 53 11 11 GLU N N 121.337 0.058 1 54 12 12 GLN H H 7.670 0.006 1 55 12 12 GLN HA H 4.034 0.017 1 56 12 12 GLN HB2 H 2.038 0.027 1 57 12 12 GLN HE21 H 7.704 0.006 1 58 12 12 GLN HE22 H 6.728 0.003 1 59 12 12 GLN C C 178.439 0.001 1 60 12 12 GLN CA C 58.796 0.015 1 61 12 12 GLN CB C 28.061 0.032 1 62 12 12 GLN CG C 33.390 0.037 1 63 12 12 GLN CD C 179.344 0.007 1 64 12 12 GLN N N 119.752 0.053 1 65 12 12 GLN NE2 N 110.766 0.053 1 66 13 13 MET H H 8.863 0.007 1 67 13 13 MET HA H 3.773 0.01 1 68 13 13 MET HB2 H 1.793 0.01 1 69 13 13 MET C C 177.286 0.01 1 70 13 13 MET CA C 60.360 0.016 1 71 13 13 MET CB C 33.350 0.002 1 72 13 13 MET N N 118.480 0.07 1 73 14 14 LYS H H 8.235 0.008 1 74 14 14 LYS HA H 3.529 0.008 1 75 14 14 LYS C C 176.585 0.008 1 76 14 14 LYS CA C 60.714 0.007 1 77 14 14 LYS CB C 32.532 . 1 78 14 14 LYS N N 119.456 0.059 1 79 15 15 LYS H H 7.051 0.007 1 80 15 15 LYS HA H 3.926 0.013 1 81 15 15 LYS HB2 H 1.903 0.027 1 82 15 15 LYS C C 180.136 0.0 1 83 15 15 LYS CA C 59.510 0.011 1 84 15 15 LYS CB C 32.508 0.107 1 85 15 15 LYS N N 116.901 0.036 1 86 16 16 GLU H H 8.249 0.013 1 87 16 16 GLU HA H 4.427 0.011 1 88 16 16 GLU HB2 H 1.658 0.032 1 89 16 16 GLU C C 179.540 0.015 1 90 16 16 GLU CA C 57.934 0.079 1 91 16 16 GLU CB C 29.645 0.003 1 92 16 16 GLU N N 117.125 0.07 1 93 17 17 LEU H H 9.052 0.006 1 94 17 17 LEU HA H 3.829 0.009 1 95 17 17 LEU HB2 H 1.065 0.016 1 96 17 17 LEU HD1 H 0.691 0.014 1 97 17 17 LEU C C 178.742 0.001 1 98 17 17 LEU CA C 58.088 0.041 1 99 17 17 LEU CB C 42.681 0.032 1 100 17 17 LEU N N 117.794 0.049 1 101 18 18 MET H H 7.671 0.006 1 102 18 18 MET HA H 3.905 0.006 1 103 18 18 MET HB2 H 2.072 0.022 1 104 18 18 MET C C 177.611 0.006 1 105 18 18 MET CA C 59.044 0.011 1 106 18 18 MET CB C 32.066 0.06 1 107 18 18 MET N N 117.205 0.051 1 108 19 19 ASP H H 7.093 0.009 1 109 19 19 ASP HA H 4.399 0.011 1 110 19 19 ASP HB2 H 2.783 0.022 1 111 19 19 ASP C C 178.085 0.014 1 112 19 19 ASP CA C 57.350 0.056 1 113 19 19 ASP CB C 42.587 0.043 1 114 19 19 ASP N N 117.951 0.077 1 115 20 20 ILE H H 8.740 0.009 1 116 20 20 ILE HA H 3.329 0.006 1 117 20 20 ILE C C 178.459 0.021 1 118 20 20 ILE CA C 65.593 0.069 1 119 20 20 ILE CB C 39.255 0.026 1 120 20 20 ILE N N 118.521 0.074 1 121 21 21 ILE H H 8.797 0.01 1 122 21 21 ILE C C 176.400 0.033 1 123 21 21 ILE CA C 66.108 0.052 1 124 21 21 ILE CB C 37.728 . 1 125 21 21 ILE N N 117.602 0.072 1 126 22 22 ASN H H 7.519 0.014 1 127 22 22 ASN HA H 4.430 0.012 1 128 22 22 ASN HB2 H 2.493 0.018 1 129 22 22 ASN HD21 H 8.142 0.014 1 130 22 22 ASN HD22 H 6.922 0.009 1 131 22 22 ASN C C 176.589 0.024 1 132 22 22 ASN CA C 56.001 0.012 1 133 22 22 ASN CB C 38.865 0.052 1 134 22 22 ASN CG C 176.915 . 1 135 22 22 ASN N N 112.347 0.071 1 136 22 22 ASN ND2 N 116.164 0.125 1 137 23 23 ASN H H 8.005 0.011 1 138 23 23 ASN HA H 4.979 0.009 1 139 23 23 ASN HB2 H 2.615 0.02 2 140 23 23 ASN HB3 H 2.925 0.016 2 141 23 23 ASN HD21 H 6.928 0.013 1 142 23 23 ASN HD22 H 8.141 0.013 1 143 23 23 ASN C C 175.994 0.006 1 144 23 23 ASN CA C 54.338 0.027 1 145 23 23 ASN CB C 40.301 0.015 1 146 23 23 ASN CG C 176.856 0.014 1 147 23 23 ASN N N 112.409 0.042 1 148 23 23 ASN ND2 N 115.815 0.144 1 149 24 24 LYS H H 7.855 0.009 1 150 24 24 LYS HA H 4.565 0.007 1 151 24 24 LYS HB2 H 1.962 0.016 2 152 24 24 LYS HB3 H 2.235 0.0 2 153 24 24 LYS C C 176.430 0.024 1 154 24 24 LYS CA C 55.985 0.029 1 155 24 24 LYS CB C 33.304 0.041 1 156 24 24 LYS CG C 24.729 . 1 157 24 24 LYS N N 116.396 0.04 1 158 25 25 VAL H H 7.390 0.007 1 159 25 25 VAL HA H 3.664 0.012 1 160 25 25 VAL HB H 2.355 0.005 1 161 25 25 VAL HG1 H 0.737 0.008 2 162 25 25 VAL HG2 H 0.888 0.005 2 163 25 25 VAL C C 175.384 . 1 164 25 25 VAL CA C 63.662 0.005 1 165 25 25 VAL CB C 31.304 0.02 1 166 25 25 VAL N N 119.935 0.029 1 167 28 28 PRO HA H 4.282 0.008 1 168 28 28 PRO HB2 H 2.260 0.005 1 169 28 28 PRO C C 177.332 . 1 170 28 28 PRO CA C 64.110 0.044 1 171 28 28 PRO CB C 32.013 0.0 1 172 28 28 PRO CG C 27.054 . 1 173 29 29 ARG H H 8.535 0.004 1 174 29 29 ARG HA H 3.993 0.005 1 175 29 29 ARG HB2 H 1.613 0.009 2 176 29 29 ARG HB3 H 1.914 0.0 2 177 29 29 ARG HD2 H 2.931 0.002 1 178 29 29 ARG HE H 7.699 0.007 1 179 29 29 ARG HH11 H 6.725 0.004 1 180 29 29 ARG C C 176.633 0.013 1 181 29 29 ARG CA C 56.816 0.043 1 182 29 29 ARG CB C 30.585 0.03 1 183 29 29 ARG N N 116.821 0.04 1 184 29 29 ARG NE N 111.602 0.195 1 185 30 30 VAL H H 7.443 0.007 1 186 30 30 VAL HA H 3.718 0.01 1 187 30 30 VAL HB H 2.001 0.027 1 188 30 30 VAL HG1 H 0.770 0.007 1 189 30 30 VAL C C 175.658 0.008 1 190 30 30 VAL CA C 63.322 0.056 1 191 30 30 VAL CB C 31.917 0.047 1 192 30 30 VAL CG1 C 21.806 . 1 193 30 30 VAL N N 117.585 0.03 1 194 31 31 GLY H H 7.878 0.004 1 195 31 31 GLY HA2 H 3.523 0.005 2 196 31 31 GLY HA3 H 3.921 0.013 2 197 31 31 GLY C C 172.363 0.014 1 198 31 31 GLY CA C 44.555 0.029 1 199 31 31 GLY N N 111.589 0.03 1 200 32 32 PHE H H 8.104 0.004 1 201 32 32 PHE HA H 4.317 0.006 1 202 32 32 PHE HB2 H 2.888 0.01 2 203 32 32 PHE HB3 H 2.980 0.0 2 204 32 32 PHE C C 175.690 0.011 1 205 32 32 PHE CA C 58.672 0.028 1 206 32 32 PHE CB C 39.305 0.019 1 207 32 32 PHE N N 120.030 0.059 1 208 33 33 ILE H H 8.354 0.01 1 209 33 33 ILE HA H 4.491 0.01 1 210 33 33 ILE HB H 1.546 0.02 1 211 33 33 ILE C C 174.824 0.013 1 212 33 33 ILE CA C 60.006 0.04 1 213 33 33 ILE CB C 40.417 0.005 1 214 33 33 ILE CG2 C 18.912 . 1 215 33 33 ILE N N 127.358 0.168 1 216 34 34 THR H H 8.170 0.01 1 217 34 34 THR HA H 4.210 0.015 1 218 34 34 THR HB H 3.893 0.01 1 219 34 34 THR HG2 H 0.940 0.016 1 220 34 34 THR C C 173.294 0.012 1 221 34 34 THR CA C 62.157 0.072 1 222 34 34 THR CB C 70.245 0.041 1 223 34 34 THR N N 120.299 0.087 1 224 35 35 ILE H H 7.907 0.007 1 225 35 35 ILE HA H 4.528 0.018 1 226 35 35 ILE HB H 1.679 0.022 1 227 35 35 ILE C C 175.638 0.002 1 228 35 35 ILE CA C 59.846 0.054 1 229 35 35 ILE CB C 37.227 0.075 1 230 35 35 ILE CG2 C 18.542 . 1 231 35 35 ILE N N 127.432 0.124 1 232 36 36 THR H H 8.948 0.01 1 233 36 36 THR HA H 4.079 0.01 1 234 36 36 THR HB H 3.980 0.018 1 235 36 36 THR HG2 H 0.956 0.009 1 236 36 36 THR C C 176.005 0.009 1 237 36 36 THR CA C 62.663 0.012 1 238 36 36 THR CB C 68.012 0.062 1 239 36 36 THR CG2 C 23.027 0.015 1 240 36 36 THR N N 120.800 0.047 1 241 37 37 ASP H H 7.567 0.005 1 242 37 37 ASP HA H 4.683 0.008 1 243 37 37 ASP HB2 H 2.454 0.021 2 244 37 37 ASP HB3 H 2.231 0.014 2 245 37 37 ASP C C 173.814 0.003 1 246 37 37 ASP CA C 54.298 0.025 1 247 37 37 ASP CB C 44.497 0.029 1 248 37 37 ASP N N 119.790 0.025 1 249 38 38 VAL H H 8.365 0.01 1 250 38 38 VAL HA H 4.812 0.009 1 251 38 38 VAL HB H 2.035 0.003 1 252 38 38 VAL HG1 H 0.728 0.007 1 253 38 38 VAL C C 174.233 0.022 1 254 38 38 VAL CA C 61.799 0.027 1 255 38 38 VAL CB C 33.895 0.036 1 256 38 38 VAL CG1 C 22.054 0.012 1 257 38 38 VAL N N 122.011 0.101 1 258 39 39 VAL H H 9.092 0.005 1 259 39 39 VAL HA H 4.215 0.01 1 260 39 39 VAL HB H 1.957 0.01 1 261 39 39 VAL HG1 H 0.804 0.007 1 262 39 39 VAL C C 175.682 0.006 1 263 39 39 VAL CA C 61.384 0.02 1 264 39 39 VAL CB C 33.925 0.056 1 265 39 39 VAL CG1 C 21.086 0.011 1 266 39 39 VAL N N 127.054 0.045 1 267 40 40 LEU H H 8.933 0.005 1 268 40 40 LEU HA H 5.250 0.008 1 269 40 40 LEU HB2 H 1.520 0.014 1 270 40 40 LEU C C 177.655 0.014 1 271 40 40 LEU CA C 54.050 0.046 1 272 40 40 LEU CB C 44.254 0.001 1 273 40 40 LEU N N 131.706 0.035 1 274 41 41 THR H H 7.930 0.005 1 275 41 41 THR HA H 4.188 0.007 1 276 41 41 THR HB H 4.475 0.015 1 277 41 41 THR HG2 H 1.586 . 1 278 41 41 THR C C 176.118 . 1 279 41 41 THR CA C 61.385 0.02 1 280 41 41 THR CB C 70.261 0.012 1 281 41 41 THR N N 110.390 0.017 1 282 42 42 ASN C C 176.262 . 1 283 42 42 ASN CA C 54.715 . 1 284 42 42 ASN CB C 40.736 . 1 285 43 43 ASP H H 7.940 0.012 1 286 43 43 ASP HA H 4.095 0.028 1 287 43 43 ASP C C 175.925 0.082 1 288 43 43 ASP CA C 56.040 0.033 1 289 43 43 ASP CB C 42.011 . 1 290 43 43 ASP N N 121.973 0.128 1 291 44 44 LEU H H 8.181 0.009 1 292 44 44 LEU HA H 3.586 0.014 1 293 44 44 LEU C C 175.156 0.014 1 294 44 44 LEU CA C 56.395 0.061 1 295 44 44 LEU CB C 38.465 0.07 1 296 44 44 LEU N N 114.172 0.072 1 297 45 45 SER H H 7.794 0.007 1 298 45 45 SER HA H 4.019 0.011 1 299 45 45 SER HB2 H 3.752 0.002 1 300 45 45 SER C C 175.572 . 1 301 45 45 SER CA C 60.406 0.099 1 302 45 45 SER CB C 63.757 0.091 1 303 45 45 SER N N 110.758 0.031 1 304 46 46 GLN H H 7.471 0.009 1 305 46 46 GLN HA H 4.773 0.03 1 306 46 46 GLN HB2 H 1.823 0.015 1 307 46 46 GLN HG2 H 2.058 0.006 2 308 46 46 GLN HG3 H 2.162 0.007 2 309 46 46 GLN HE21 H 7.325 0.003 1 310 46 46 GLN HE22 H 6.588 0.004 1 311 46 46 GLN C C 172.730 0.009 1 312 46 46 GLN CA C 55.012 0.039 1 313 46 46 GLN CB C 32.746 0.011 1 314 46 46 GLN CG C 34.028 0.009 1 315 46 46 GLN CD C 179.950 0.012 1 316 46 46 GLN N N 121.226 0.085 1 317 46 46 GLN NE2 N 111.035 0.038 1 318 47 47 ALA H H 8.756 0.009 1 319 47 47 ALA HA H 4.908 0.004 1 320 47 47 ALA HB H 0.780 0.019 1 321 47 47 ALA C C 174.345 0.003 1 322 47 47 ALA CA C 50.121 0.026 1 323 47 47 ALA CB C 21.879 0.033 1 324 47 47 ALA N N 124.243 0.058 1 325 48 48 LYS H H 8.675 0.003 1 326 48 48 LYS HA H 4.430 0.011 1 327 48 48 LYS HB2 H 1.921 0.001 1 328 48 48 LYS HG2 H 1.296 0.011 1 329 48 48 LYS HD2 H 1.484 0.005 1 330 48 48 LYS C C 173.840 0.01 1 331 48 48 LYS CA C 54.987 0.037 1 332 48 48 LYS CB C 33.151 0.008 1 333 48 48 LYS N N 123.957 0.039 1 334 49 49 VAL H H 8.691 0.009 1 335 49 49 VAL HA H 4.046 0.016 1 336 49 49 VAL HB H 1.830 0.001 1 337 49 49 VAL HG1 H 0.429 0.007 1 338 49 49 VAL C C 173.870 0.014 1 339 49 49 VAL CA C 61.417 0.048 1 340 49 49 VAL CB C 32.242 0.0 1 341 49 49 VAL CG1 C 20.177 0.024 2 342 49 49 VAL CG2 C 22.179 . 2 343 49 49 VAL N N 127.133 0.056 1 344 50 50 PHE H H 8.730 0.009 1 345 50 50 PHE HA H 5.092 0.01 1 346 50 50 PHE HB2 H 2.869 0.006 1 347 50 50 PHE HD1 H 6.889 0.004 1 348 50 50 PHE HD2 H 6.889 0.004 1 349 50 50 PHE C C 175.619 0.009 1 350 50 50 PHE CA C 57.536 0.022 1 351 50 50 PHE CB C 40.362 0.005 1 352 50 50 PHE N N 126.501 0.049 1 353 51 51 LEU H H 8.630 0.016 1 354 51 51 LEU HA H 5.487 0.006 1 355 51 51 LEU HB2 H 1.537 0.002 2 356 51 51 LEU HB3 H 1.419 0.017 2 357 51 51 LEU C C 175.328 . 1 358 51 51 LEU CA C 53.790 0.019 1 359 51 51 LEU CB C 46.124 0.022 1 360 51 51 LEU CG C 26.027 . 1 361 51 51 LEU N N 119.587 0.032 1 362 52 52 THR H H 8.860 0.005 1 363 52 52 THR HA H 4.487 0.02 1 364 52 52 THR HB H 4.044 0.007 1 365 52 52 THR HG2 H 1.026 0.009 1 366 52 52 THR C C 172.564 0.005 1 367 52 52 THR CA C 60.696 0.012 1 368 52 52 THR CB C 70.866 0.03 1 369 52 52 THR CG2 C 21.617 0.004 1 370 52 52 THR N N 113.345 0.021 1 371 53 53 VAL H H 7.865 0.006 1 372 53 53 VAL HA H 4.457 0.024 1 373 53 53 VAL HB H 1.964 0.01 1 374 53 53 VAL C C 174.288 0.019 1 375 53 53 VAL CA C 60.556 0.034 1 376 53 53 VAL CB C 34.932 0.036 1 377 53 53 VAL CG1 C 21.218 . 1 378 53 53 VAL N N 120.642 0.041 1 379 54 54 LEU H H 8.343 0.008 1 380 54 54 LEU HA H 4.456 0.012 1 381 54 54 LEU HB2 H 1.555 0.018 1 382 54 54 LEU HD1 H 0.784 0.014 1 383 54 54 LEU C C 176.050 0.001 1 384 54 54 LEU CA C 54.546 0.048 1 385 54 54 LEU CB C 42.342 0.061 1 386 54 54 LEU CG C 27.134 . 1 387 54 54 LEU CD1 C 24.839 . 2 388 54 54 LEU CD2 C 23.761 . 2 389 54 54 LEU N N 127.552 0.048 1 390 55 55 GLY H H 7.935 0.004 1 391 55 55 GLY HA2 H 4.181 0.007 2 392 55 55 GLY HA3 H 3.799 0.008 2 393 55 55 GLY C C 173.095 0.003 1 394 55 55 GLY CA C 44.440 0.027 1 395 55 55 GLY N N 109.815 0.037 1 396 56 56 ASN H H 8.719 0.006 1 397 56 56 ASN HA H 4.662 0.016 1 398 56 56 ASN HB2 H 3.156 0.008 2 399 56 56 ASN HB3 H 2.805 0.007 2 400 56 56 ASN HD21 H 7.426 0.003 1 401 56 56 ASN HD22 H 6.710 0.015 1 402 56 56 ASN C C 174.824 0.005 1 403 56 56 ASN CA C 52.127 0.128 1 404 56 56 ASN CB C 38.233 0.036 1 405 56 56 ASN CG C 176.012 0.017 1 406 56 56 ASN N N 117.792 0.068 1 407 56 56 ASN ND2 N 111.102 0.124 1 408 57 57 ASP H H 8.294 0.005 1 409 57 57 ASP HA H 4.104 0.004 1 410 57 57 ASP HB2 H 2.539 0.01 1 411 57 57 ASP C C 178.404 0.02 1 412 57 57 ASP CA C 57.986 0.03 1 413 57 57 ASP CB C 39.996 0.001 1 414 57 57 ASP N N 116.993 0.023 1 415 58 58 LYS H H 7.955 0.004 1 416 58 58 LYS HA H 3.996 0.006 1 417 58 58 LYS HB2 H 1.729 0.015 1 418 58 58 LYS C C 178.395 0.009 1 419 58 58 LYS CA C 58.267 0.011 1 420 58 58 LYS CB C 31.427 0.028 1 421 58 58 LYS CG C 24.481 . 1 422 58 58 LYS CD C 28.332 . 1 423 58 58 LYS CE C 41.001 . 1 424 58 58 LYS N N 120.801 0.031 1 425 59 59 GLU H H 8.080 0.011 1 426 59 59 GLU HA H 3.972 0.013 1 427 59 59 GLU HB2 H 1.875 0.01 1 428 59 59 GLU HG2 H 2.327 0.013 2 429 59 59 GLU HG3 H 2.125 0.002 2 430 59 59 GLU C C 180.398 0.003 1 431 59 59 GLU CA C 58.964 0.045 1 432 59 59 GLU CB C 29.046 0.036 1 433 59 59 GLU CG C 36.740 0.066 1 434 59 59 GLU N N 120.511 0.072 1 435 60 60 VAL H H 8.445 0.008 1 436 60 60 VAL HA H 3.260 0.008 1 437 60 60 VAL HB H 1.981 0.004 1 438 60 60 VAL C C 177.485 0.012 1 439 60 60 VAL CA C 67.365 0.039 1 440 60 60 VAL CB C 31.395 0.074 1 441 60 60 VAL N N 122.281 0.039 1 442 61 61 GLU H H 7.936 0.006 1 443 61 61 GLU HA H 3.963 0.002 1 444 61 61 GLU HB2 H 2.027 0.023 1 445 61 61 GLU C C 179.667 0.008 1 446 61 61 GLU CA C 59.693 0.031 1 447 61 61 GLU CB C 29.459 0.015 1 448 61 61 GLU CG C 36.116 . 1 449 61 61 GLU N N 120.013 0.046 1 450 62 62 ASN H H 8.375 0.007 1 451 62 62 ASN HA H 4.376 0.009 1 452 62 62 ASN HB2 H 2.547 0.013 1 453 62 62 ASN C C 177.841 0.005 1 454 62 62 ASN CA C 55.584 0.013 1 455 62 62 ASN CB C 37.693 0.018 1 456 62 62 ASN N N 117.505 0.03 1 457 63 63 THR H H 8.087 0.01 1 458 63 63 THR HA H 3.690 0.005 1 459 63 63 THR C C 175.688 0.031 1 460 63 63 THR CA C 67.745 0.011 1 461 63 63 THR CG2 C 21.416 . 1 462 63 63 THR N N 120.321 0.144 1 463 64 64 PHE H H 7.933 0.009 1 464 64 64 PHE HA H 3.995 0.022 1 465 64 64 PHE HB2 H 2.958 0.008 1 466 64 64 PHE HD1 H 7.119 0.006 1 467 64 64 PHE HD2 H 7.119 0.006 1 468 64 64 PHE C C 178.763 0.02 1 469 64 64 PHE CA C 62.421 0.044 1 470 64 64 PHE CB C 37.802 0.003 1 471 64 64 PHE N N 120.006 0.055 1 472 65 65 LYS H H 7.986 0.007 1 473 65 65 LYS HA H 4.083 0.009 1 474 65 65 LYS HB2 H 1.781 0.002 1 475 65 65 LYS HG2 H 1.370 0.006 1 476 65 65 LYS HD2 H 1.644 0.002 1 477 65 65 LYS C C 179.246 0.0 1 478 65 65 LYS CA C 59.800 0.045 1 479 65 65 LYS CB C 32.509 0.1 1 480 65 65 LYS CG C 25.417 0.012 1 481 65 65 LYS CD C 29.371 0.003 1 482 65 65 LYS N N 119.897 0.048 1 483 66 66 ALA H H 7.791 0.005 1 484 66 66 ALA HA H 3.913 0.006 1 485 66 66 ALA HB H 1.209 0.008 1 486 66 66 ALA C C 180.750 0.014 1 487 66 66 ALA CA C 54.942 0.064 1 488 66 66 ALA CB C 18.795 0.016 1 489 66 66 ALA N N 122.603 0.071 1 490 67 67 LEU H H 8.173 0.009 1 491 67 67 LEU HA H 3.654 0.009 1 492 67 67 LEU HB2 H 1.595 0.008 2 493 67 67 LEU HB3 H 1.373 0.009 2 494 67 67 LEU C C 178.840 0.017 1 495 67 67 LEU CA C 57.842 0.027 1 496 67 67 LEU CB C 40.571 0.027 1 497 67 67 LEU N N 119.474 0.067 1 498 68 68 ASP H H 7.796 0.003 1 499 68 68 ASP HA H 4.378 0.008 1 500 68 68 ASP HB2 H 2.653 0.007 2 501 68 68 ASP HB3 H 2.776 0.008 2 502 68 68 ASP C C 179.327 0.008 1 503 68 68 ASP CA C 57.709 0.002 1 504 68 68 ASP CB C 41.140 0.022 1 505 68 68 ASP N N 118.683 0.025 1 506 69 69 LYS H H 7.600 0.006 1 507 69 69 LYS HA H 4.052 0.023 1 508 69 69 LYS HB2 H 1.862 0.016 1 509 69 69 LYS HG2 H 1.466 0.014 1 510 69 69 LYS HD2 H 1.622 0.009 1 511 69 69 LYS C C 177.703 0.006 1 512 69 69 LYS CA C 58.612 0.069 1 513 69 69 LYS CB C 32.062 0.029 1 514 69 69 LYS CG C 24.896 0.011 1 515 69 69 LYS CD C 29.002 0.006 1 516 69 69 LYS N N 118.906 0.049 1 517 70 70 ALA H H 7.452 0.007 1 518 70 70 ALA HA H 4.604 0.01 1 519 70 70 ALA HB H 1.380 0.025 1 520 70 70 ALA C C 177.328 0.004 1 521 70 70 ALA CA C 51.658 0.014 1 522 70 70 ALA CB C 19.031 0.038 1 523 70 70 ALA N N 118.931 0.062 1 524 71 71 LYS H H 7.313 0.006 1 525 71 71 LYS HA H 3.911 0.01 1 526 71 71 LYS HB2 H 1.948 0.007 2 527 71 71 LYS HB3 H 2.045 0.0 2 528 71 71 LYS HG2 H 1.438 0.021 1 529 71 71 LYS HD2 H 1.615 . 1 530 71 71 LYS C C 178.329 . 1 531 71 71 LYS CA C 61.190 0.001 1 532 71 71 LYS CB C 32.757 0.017 1 533 71 71 LYS N N 120.021 0.035 1 534 72 72 GLY HA2 H 3.853 0.005 2 535 72 72 GLY HA3 H 3.924 0.002 2 536 72 72 GLY C C 176.215 . 1 537 72 72 GLY CA C 47.045 0.024 1 538 73 73 PHE H H 7.901 0.004 1 539 73 73 PHE HA H 4.263 0.018 1 540 73 73 PHE HB2 H 3.057 0.007 2 541 73 73 PHE HB3 H 3.244 0.008 2 542 73 73 PHE HD1 H 7.056 0.003 1 543 73 73 PHE HD2 H 7.056 0.003 1 544 73 73 PHE C C 177.052 0.015 1 545 73 73 PHE CA C 60.544 0.014 1 546 73 73 PHE CB C 38.984 0.061 1 547 73 73 PHE N N 125.325 0.064 1 548 74 74 ILE H H 8.664 0.006 1 549 74 74 ILE HA H 3.660 0.009 1 550 74 74 ILE HB H 1.674 0.02 1 551 74 74 ILE C C 177.297 0.011 1 552 74 74 ILE CA C 66.282 0.074 1 553 74 74 ILE CB C 38.135 0.003 1 554 74 74 ILE N N 119.578 0.038 1 555 75 75 LYS H H 8.060 0.005 1 556 75 75 LYS HA H 3.689 0.011 1 557 75 75 LYS HB2 H 1.783 0.002 2 558 75 75 LYS HB3 H 1.859 0.019 2 559 75 75 LYS HG2 H 1.437 0.01 1 560 75 75 LYS C C 178.811 0.016 1 561 75 75 LYS CA C 60.515 0.035 1 562 75 75 LYS CB C 32.531 0.01 1 563 75 75 LYS CG C 25.799 0.001 1 564 75 75 LYS CD C 30.008 . 1 565 75 75 LYS N N 117.597 0.037 1 566 76 76 SER H H 7.823 0.005 1 567 76 76 SER HA H 4.057 0.007 1 568 76 76 SER HB2 H 3.841 0.007 2 569 76 76 SER HB3 H 3.801 0.002 2 570 76 76 SER C C 177.555 . 1 571 76 76 SER CA C 61.415 0.058 1 572 76 76 SER CB C 62.374 0.059 1 573 76 76 SER N N 114.979 0.03 1 574 77 77 GLU H H 8.180 0.006 1 575 77 77 GLU HA H 3.800 0.015 1 576 77 77 GLU HB2 H 1.965 0.004 1 577 77 77 GLU C C 179.260 0.006 1 578 77 77 GLU CA C 58.511 0.042 1 579 77 77 GLU CB C 29.077 0.0 1 580 77 77 GLU CG C 36.040 . 1 581 77 77 GLU N N 122.794 0.136 1 582 78 78 LEU H H 8.663 0.004 1 583 78 78 LEU HA H 3.663 0.005 1 584 78 78 LEU HB2 H 1.454 0.017 2 585 78 78 LEU HB3 H 1.664 0.014 2 586 78 78 LEU C C 179.018 0.002 1 587 78 78 LEU CA C 58.222 0.04 1 588 78 78 LEU CB C 41.975 0.043 1 589 78 78 LEU N N 121.043 0.043 1 590 79 79 GLY H H 8.270 0.007 1 591 79 79 GLY HA2 H 3.872 0.015 2 592 79 79 GLY HA3 H 3.798 0.005 2 593 79 79 GLY C C 175.723 0.01 1 594 79 79 GLY CA C 47.113 0.04 1 595 79 79 GLY N N 105.703 0.051 1 596 80 80 SER H H 7.509 0.007 1 597 80 80 SER HA H 4.251 0.012 1 598 80 80 SER HB2 H 3.842 0.01 1 599 80 80 SER CA C 60.306 0.033 1 600 80 80 SER CB C 63.034 0.112 1 601 80 80 SER N N 114.900 0.068 1 602 81 81 ARG H H 7.629 0.014 1 603 81 81 ARG HA H 4.121 0.02 1 604 81 81 ARG HB2 H 1.821 0.003 1 605 81 81 ARG C C 177.197 . 1 606 81 81 ARG CA C 57.540 0.034 1 607 81 81 ARG CB C 32.048 0.002 1 608 81 81 ARG N N 119.129 0.102 1 609 88 88 PRO C C 175.344 . 1 610 88 88 PRO CA C 61.977 0.022 1 611 88 88 PRO CB C 31.263 . 1 612 89 89 GLU H H 7.505 0.008 1 613 89 89 GLU HA H 4.130 0.011 1 614 89 89 GLU HB2 H 1.832 0.015 1 615 89 89 GLU C C 175.504 0.028 1 616 89 89 GLU CA C 55.948 0.083 1 617 89 89 GLU CB C 30.175 0.097 1 618 89 89 GLU CG C 35.792 . 1 619 89 89 GLU N N 118.852 0.04 1 620 90 90 LEU H H 8.065 0.009 1 621 90 90 LEU HA H 4.630 0.009 1 622 90 90 LEU HB2 H 0.676 0.026 1 623 90 90 LEU C C 175.790 0.029 1 624 90 90 LEU CA C 54.332 0.094 1 625 90 90 LEU CB C 42.742 0.03 1 626 90 90 LEU CG C 26.903 . 1 627 90 90 LEU N N 125.812 0.027 1 628 91 91 MET H H 8.215 0.004 1 629 91 91 MET HA H 4.401 0.009 1 630 91 91 MET HB2 H 1.846 0.004 1 631 91 91 MET C C 173.569 0.001 1 632 91 91 MET CA C 53.841 0.008 1 633 91 91 MET CB C 34.591 0.01 1 634 91 91 MET CG C 31.736 . 1 635 91 91 MET N N 123.076 0.027 1 636 92 92 TYR H H 8.294 0.01 1 637 92 92 TYR HA H 4.912 0.005 1 638 92 92 TYR HB2 H 2.556 0.019 1 639 92 92 TYR HD1 H 6.801 0.009 1 640 92 92 TYR HD2 H 6.801 0.009 1 641 92 92 TYR C C 175.242 0.008 1 642 92 92 TYR CA C 57.375 0.029 1 643 92 92 TYR CB C 39.985 0.003 1 644 92 92 TYR N N 122.196 0.111 1 645 93 93 GLU H H 8.931 0.007 1 646 93 93 GLU HA H 4.417 0.013 1 647 93 93 GLU HB2 H 1.831 . 1 648 93 93 GLU C C 174.074 . 1 649 93 93 GLU CA C 54.506 0.001 1 650 93 93 GLU N N 123.925 0.045 1 651 94 94 TYR HD1 H 6.679 . 1 652 94 94 TYR HD2 H 6.679 . 1 653 94 94 TYR HE1 H 6.896 0.015 1 654 94 94 TYR HE2 H 6.896 0.015 1 655 94 94 TYR C C 175.887 . 1 656 95 95 ASP H H 8.645 0.01 1 657 95 95 ASP HA H 4.635 0.004 1 658 95 95 ASP HB2 H 2.704 . 1 659 95 95 ASP C C 175.220 . 1 660 95 95 ASP CA C 54.116 0.031 1 661 95 95 ASP CB C 41.604 . 1 662 95 95 ASP N N 126.649 0.119 1 663 96 96 GLN H H 8.297 0.009 1 664 96 96 GLN HA H 4.377 0.024 1 665 96 96 GLN HB2 H 2.125 0.0 1 666 96 96 GLN HG2 H 2.248 0.004 2 667 96 96 GLN HG3 H 2.622 0.004 2 668 96 96 GLN HE21 H 7.444 0.008 1 669 96 96 GLN HE22 H 6.753 0.007 1 670 96 96 GLN C C 176.038 0.009 1 671 96 96 GLN CA C 55.670 0.077 1 672 96 96 GLN CB C 29.471 0.041 1 673 96 96 GLN CG C 33.756 0.042 1 674 96 96 GLN CD C 180.445 0.028 1 675 96 96 GLN N N 122.928 0.096 1 676 96 96 GLN NE2 N 112.395 0.082 1 677 97 97 SER H H 8.429 0.009 1 678 97 97 SER HA H 4.185 0.006 1 679 97 97 SER HB2 H 3.738 0.007 1 680 97 97 SER C C 174.669 . 1 681 97 97 SER CA C 59.461 0.04 1 682 97 97 SER CB C 63.550 0.043 1 683 97 97 SER N N 116.734 0.022 1 684 98 98 ILE H H 7.696 0.008 1 685 98 98 ILE HA H 3.997 0.011 1 686 98 98 ILE HB H 1.692 0.02 1 687 98 98 ILE HG12 H 1.279 0.007 2 688 98 98 ILE HG13 H 1.041 0.007 2 689 98 98 ILE HD1 H 0.699 0.008 1 690 98 98 ILE C C 176.000 0.002 1 691 98 98 ILE CA C 61.129 0.031 1 692 98 98 ILE CB C 38.309 0.044 1 693 98 98 ILE CG1 C 27.411 0.008 1 694 98 98 ILE CG2 C 17.386 . 1 695 98 98 ILE CD1 C 12.821 0.007 1 696 98 98 ILE N N 122.006 0.053 1 697 99 99 GLU H H 8.190 0.011 1 698 99 99 GLU HA H 4.117 0.009 1 699 99 99 GLU HB2 H 1.747 0.026 1 700 99 99 GLU C C 176.132 0.013 1 701 99 99 GLU CA C 56.384 0.028 1 702 99 99 GLU CB C 30.123 0.031 1 703 99 99 GLU CG C 36.055 . 1 704 99 99 GLU N N 123.686 0.067 1 705 100 100 TYR H H 8.048 0.014 1 706 100 100 TYR HA H 4.414 0.006 1 707 100 100 TYR HB2 H 2.977 0.006 2 708 100 100 TYR HB3 H 2.801 0.012 2 709 100 100 TYR HD1 H 6.979 0.005 1 710 100 100 TYR HD2 H 6.979 0.005 1 711 100 100 TYR C C 176.418 0.002 1 712 100 100 TYR CA C 58.098 0.028 1 713 100 100 TYR CB C 38.682 0.01 1 714 100 100 TYR N N 120.948 0.027 1 715 101 101 GLY H H 8.204 0.008 1 716 101 101 GLY HA2 H 3.786 0.004 2 717 101 101 GLY HA3 H 3.879 0.01 2 718 101 101 GLY C C 172.926 . 1 719 101 101 GLY CA C 45.370 0.048 1 720 101 101 GLY N N 109.671 0.123 1 721 102 102 ASN H H 7.805 0.004 1 722 102 102 ASN HA H 4.378 0.002 1 723 102 102 ASN HB2 H 2.572 0.002 1 724 102 102 ASN C C 179.540 . 1 725 102 102 ASN CA C 54.488 0.024 1 726 102 102 ASN CB C 40.309 0.002 1 727 102 102 ASN N N 123.911 0.032 1 728 106 106 ARG C C 174.962 . 1 729 106 106 ARG CA C 53.042 . 1 730 106 106 ARG CB C 29.387 . 1 731 107 107 MET H H 8.158 0.01 1 732 107 107 MET HA H 4.164 0.008 1 733 107 107 MET HB2 H 1.662 0.015 1 734 107 107 MET C C 176.155 0.018 1 735 107 107 MET CA C 56.162 0.048 1 736 107 107 MET CB C 32.787 0.012 1 737 107 107 MET N N 121.826 0.165 1 738 108 108 ILE H H 8.017 0.017 1 739 108 108 ILE HA H 4.040 0.002 1 740 108 108 ILE HB H 1.685 0.021 1 741 108 108 ILE C C 175.844 0.007 1 742 108 108 ILE CA C 61.127 0.105 1 743 108 108 ILE CB C 38.593 0.061 1 744 108 108 ILE N N 122.389 0.046 1 745 109 109 GLN H H 8.408 0.023 1 746 109 109 GLN HA H 4.701 0.002 1 747 109 109 GLN HB2 H 1.773 0.015 1 748 109 109 GLN HE21 H 7.517 0.002 1 749 109 109 GLN HE22 H 6.743 0.015 1 750 109 109 GLN C C 174.413 0.017 1 751 109 109 GLN CA C 55.478 0.044 1 752 109 109 GLN CB C 29.846 0.046 1 753 109 109 GLN CG C 33.584 0.016 1 754 109 109 GLN CD C 180.666 0.005 1 755 109 109 GLN N N 125.746 0.05 1 756 109 109 GLN NE2 N 112.343 0.079 1 757 110 110 ASP H H 7.929 0.004 1 758 110 110 ASP HA H 4.250 0.014 1 759 110 110 ASP HB2 H 2.497 0.02 2 760 110 110 ASP HB3 H 2.444 0.006 2 761 110 110 ASP C C 180.763 0.014 1 762 110 110 ASP CA C 55.717 0.125 1 763 110 110 ASP CB C 42.056 0.008 1 764 110 110 ASP N N 128.297 0.09 1 765 111 111 LEU H H 8.174 0.01 1 766 111 111 LEU HA H 4.017 0.003 1 767 111 111 LEU HB2 H 1.696 0.001 1 768 111 111 LEU C C 175.905 . 1 769 111 111 LEU CA C 60.955 0.028 1 770 111 111 LEU CB C 38.527 0.018 1 771 111 111 LEU CG C 27.092 . 1 772 111 111 LEU N N 119.444 0.097 1 773 112 112 HIS H H 8.333 0.009 1 774 112 112 HIS HA H 4.193 0.004 1 775 112 112 HIS C C 175.160 0.003 1 776 112 112 HIS CA C 56.331 0.03 1 777 112 112 HIS CB C 30.237 0.017 1 778 112 112 HIS N N 125.998 0.105 1 779 113 113 LYS H H 7.890 0.006 1 780 113 113 LYS HA H 4.031 0.002 1 781 113 113 LYS HB2 H 1.648 0.001 1 782 113 113 LYS C C 180.834 . 1 783 113 113 LYS CA C 57.373 0.021 1 784 113 113 LYS CB C 31.458 0.002 1 785 113 113 LYS N N 127.843 0.068 1 786 117 117 VAL H H 8.178 0.002 1 787 117 117 VAL HA H 3.995 0.003 1 788 117 117 VAL HB H 1.921 0.005 1 789 117 117 VAL C C 175.192 . 1 790 117 117 VAL CA C 62.356 0.01 1 791 117 117 VAL CB C 32.649 0.008 1 792 117 117 VAL N N 122.676 0.03 1 793 118 118 GLU H H 7.926 0.005 1 794 118 118 GLU HA H 3.992 0.003 1 795 118 118 GLU HB2 H 1.828 . 1 796 118 118 GLU CA C 57.837 0.001 1 797 118 118 GLU N N 130.611 0.074 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '3D HNHA' stop_ _Sample_conditions_label $CondSet1 _Spectrometer_frequency_1H 700 _Mol_system_component_name RbfA _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 117 VAL H 117 VAL HA 9.15014092496 . . 0.0128930810124 2 3JHNHA 63 THR H 63 THR HA 2.79891566762 . . 0.2045199888040 3 3JHNHA 24 LYS H 24 LYS HA 9.47425575508 . . 0.1172017615120 4 3JHNHA 112 HIS H 112 HIS HA 7.92958145431 . . 0.1329971960010 5 3JHNHA 64 PHE H 64 PHE HA 3.67381460561 . . 0.1930104947360 6 3JHNHA 107 MET H 107 MET HA 7.78828186744 . . 0.3614713709620 7 3JHNHA 34 THR H 34 THR HA 9.09739275308 . . 0.3466113456550 8 3JHNHA 40 LEU H 40 LEU HA 7.30976421251 . . 0.2383421176750 9 3JHNHA 78 LEU H 78 LEU HA 3.48326979947 . . 0.2751812248200 10 3JHNHA 38 VAL H 38 VAL HA 7.63133966584 . . 0.2364468899130 11 3JHNHA 32 PHE H 32 PHE HA 5.22175999434 . . 0.0822140575493 12 3JHNHA 77 GLU H 77 GLU HA 1.90769514113 . . 0.0915997788656 13 3JHNHA 92 TYR H 92 TYR HA 8.31561882321 . . 0.2406111524420 14 3JHNHA 52 THR H 52 THR HA 8.86060801701 . . 0.1505038656960 15 3JHNHA 29 ARG H 29 ARG HA 6.87339342896 . . 0.1082408298110 16 3JHNHA 46 GLN H 46 GLN HA 8.36391264424 . . 0.1130588690840 17 3JHNHA 58 LYS H 58 LYS HA 5.39985773149 . . 0.1664328799060 18 3JHNHA 66 ALA H 66 ALA HA 4.43297539582 . . 0.1002313424050 19 3JHNHA 95 ASP H 95 ASP HA 6.53137366144 . . 0.6555864663230 20 3JHNHA 73 PHE H 73 PHE HA 5.01061369312 . . 0.1879070475200 21 3JHNHA 110 ASP H 110 ASP HA 7.81515912130 . . 0.0127468297839 22 3JHNHA 15 LYS H 15 LYS HA 5.06501129344 . . 0.1308655627360 23 3JHNHA 75 LYS H 75 LYS HA 5.09184454836 . . 0.3531964650930 24 3JHNHA 25 VAL H 25 VAL HA 7.02223542560 . . 0.0998956725770 25 3JHNHA 18 MET H 18 MET HA 3.97474730880 . . 0.2013657395580 26 3JHNHA 36 THR H 36 THR HA 8.06870397853 . . 0.3380936510190 27 3JHNHA 102 ASN H 102 ASN HA 9.25521702556 . . 0.0774029316031 28 3JHNHA 53 VAL H 53 VAL HA 8.63861781310 . . 0.1716931194320 29 3JHNHA 98 ILE H 98 ILE HA 7.19162058674 . . 0.0526121586635 30 3JHNHA 62 ASN H 62 ASN HA 4.20851353002 . . 0.1644009165460 31 3JHNHA 37 ASP H 37 ASP HA 6.16307851547 . . 0.0973696325651 32 3JHNHA 16 GLU H 16 GLU HA 4.39177150802 . . 0.4037291696910 33 3JHNHA 69 LYS H 69 LYS HA 4.78315227524 . . 0.1743779663770 34 3JHNHA 61 GLU H 61 GLU HA 3.08690387104 . . 0.1791431230420 35 3JHNHA 5 ARG H 5 ARG HA 6.81465031903 . . 0.0354094307067 36 3JHNHA 76 SER H 76 SER HA 4.46424250766 . . 0.0930867230827 37 3JHNHA 91 MET H 91 MET HA 4.78801756494 . . 0.1207054774230 38 3JHNHA 19 ASP H 19 ASP HA 5.49711940633 . . 0.1843139157240 39 3JHNHA 43 ASP H 43 ASP HA 5.52556523130 . . 0.0702518539343 40 3JHNHA 3 SER H 3 SER HA 8.59200454146 . . 0.5382429249030 41 3JHNHA 30 VAL H 30 VAL HA 7.28252749858 . . 0.0836774137091 42 3JHNHA 33 ILE H 33 ILE HA 4.81559247427 . . 0.1670161978940 43 3JHNHA 60 VAL H 60 VAL HA 4.61214338472 . . 0.2098131949980 44 3JHNHA 65 LYS H 65 LYS HA 3.58608513375 . . 0.2095834262680 45 3JHNHA 44 LEU H 44 LEU HA 5.79909827915 . . 0.6819995084860 46 3JHNHA 93 GLU H 93 GLU HA 8.93962251043 . . 0.2700319124770 47 3JHNHA 59 GLU H 59 GLU HA 3.61299803061 . . 0.1711556594000 48 3JHNHA 90 LEU H 90 LEU HA 7.72907817349 . . 0.1652176521210 49 3JHNHA 99 GLU H 99 GLU HA 7.03187594090 . . 0.0571903622741 50 3JHNHA 50 PHE H 50 PHE HA 7.23167789574 . . 0.2936326189700 51 3JHNHA 45 SER H 45 SER HA 5.24559966762 . . 0.2491755787580 52 3JHNHA 81 ARG H 81 ARG HA 6.69286025974 . . 0.2997591573050 53 3JHNHA 54 LEU H 54 LEU HA 7.64944722775 . . 0.1000745869020 54 3JHNHA 22 ASN HD22 22 ASN HA 2.96251051397 . . 0.1288547916880 55 3JHNHA 56 ASN H 56 ASN HA 7.71132400979 . . 0.3086770135980 56 3JHNHA 113 LYS H 113 LYS HA 7.53399574134 . . 0.0189501767973 57 3JHNHA 108 ILE H 108 ILE HA 7.45239752624 . . 0.0697927745332 58 3JHNHA 80 SER H 80 SER HA 5.52336072134 . . 0.1919150020660 59 3JHNHA 39 VAL H 39 VAL HA 9.19197097737 . . 0.1744767386770 60 3JHNHA 100 TYR H 100 TYR HA 4.99410911916 . . 0.0683447040717 61 3JHNHA 12 GLN H 12 GLN HA 5.83014052468 . . 0.1278419047240 62 3JHNHA 89 GLU H 89 GLU HA 7.10147438719 . . 0.1370355892220 63 3JHNHA 49 VAL H 49 VAL HA 8.15949724830 . . 0.3563046159530 64 3JHNHA 118 GLU H 118 GLU HA 10.12753201200 . . 0.2349531658950 65 3JHNHA 109 GLN H 109 GLN HA 4.35723595988 . . 1.1156927439000 66 3JHNHA 13 MET H 13 MET HA 3.56549264827 . . 0.2751102743570 67 3JHNHA 48 LYS H 48 LYS HA 8.17368161158 . . 0.2193606859030 68 3JHNHA 47 ALA H 47 ALA HA 7.73150100103 . . 0.1660243609730 69 3JHNHA 35 ILE H 35 ILE HA 2.70530961969 . . 0.0758648148656 70 3JHNHA 70 ALA H 70 ALA HA 7.74966999391 . . 0.0508299275828 71 3JHNHA 11 GLU H 11 GLU HA 3.79916272225 . . 0.2588765331870 72 3JHNHA 68 ASP H 68 ASP HA 3.91672613921 . . 0.1614952356370 stop_ save_