data_27344 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, 15N Chemical Shift Assignments of GA Seq5 ; _BMRB_accession_number 27344 _BMRB_flat_file_name bmr27344.str _Entry_type original _Submission_date 2017-12-19 _Accession_date 2017-12-19 _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 Tian Pengfei . . 2 Louis John M. . 3 Baber James L. . 4 Best Robert B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count residual_dipolar_couplings 1 assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 179 "13C chemical shifts" 115 "15N chemical shifts" 57 "residual dipolar couplings" 33 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-05-24 update BMRB 'update entry citation' 2018-03-08 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27343 'GB1 Seq2 monomer' 27345 'SH3 Seq3 monomer' stop_ _Original_release_date 2017-12-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Co-evolutionary fitness landscapes for sequence design ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29512300 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tian Pengfei . . 2 Louis John M. . 3 Baber James L. . 4 Aniana A. . . 5 Best Robert B. . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_volume 57 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5674 _Page_last 5678 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'GA Seq5 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'GA Seq5 monomer' $GA_Seq5 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_GA_Seq5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GA_Seq5 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; GSSHHHHHHSSGMESAKAAE LAEAKKAALDEFEKYGVSDY FKKLVENAKTVDGVWALQAQ VVESLPTE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -11 GLY 2 -10 SER 3 -9 SER 4 -8 HIS 5 -7 HIS 6 -6 HIS 7 -5 HIS 8 -4 HIS 9 -3 HIS 10 -2 SER 11 -1 SER 12 0 GLY 13 1 MET 14 2 GLU 15 3 SER 16 4 ALA 17 5 LYS 18 6 ALA 19 7 ALA 20 8 GLU 21 9 LEU 22 10 ALA 23 11 GLU 24 12 ALA 25 13 LYS 26 14 LYS 27 15 ALA 28 16 ALA 29 17 LEU 30 18 ASP 31 19 GLU 32 20 PHE 33 21 GLU 34 22 LYS 35 23 TYR 36 24 GLY 37 25 VAL 38 26 SER 39 27 ASP 40 28 TYR 41 29 PHE 42 30 LYS 43 31 LYS 44 32 LEU 45 33 VAL 46 34 GLU 47 35 ASN 48 36 ALA 49 37 LYS 50 38 THR 51 39 VAL 52 40 ASP 53 41 GLY 54 42 VAL 55 43 TRP 56 44 ALA 57 45 LEU 58 46 GLN 59 47 ALA 60 48 GLN 61 49 VAL 62 50 VAL 63 51 GLU 64 52 SER 65 53 LEU 66 54 PRO 67 55 THR 68 56 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 $GA_Seq5 . . . . . . 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 $GA_Seq5 'recombinant technology' . Escherichia coli . na 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 $GA_Seq5 0.67 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GA_Seq5 0.67 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'pf1 phage' 13 mg/mL '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' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_IPAP_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC IPAP' _Sample_label $sample_2 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7 . pH pressure 2 . atm temperature 298 . 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HNCO' 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 'GA Seq5 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 -2 10 SER HA H 4.472 0.000 1 2 -2 10 SER HB2 H 3.862 0.000 1 3 -2 10 SER CA C 58.543 0.000 1 4 -2 10 SER CB C 63.842 0.000 1 5 -1 11 SER H H 8.588 0.003 1 6 -1 11 SER HA H 4.460 0.000 1 7 -1 11 SER HB2 H 3.922 0.000 1 8 -1 11 SER CA C 58.952 0.011 1 9 -1 11 SER CB C 63.871 0.009 1 10 -1 11 SER N N 118.401 0.052 1 11 0 12 GLY H H 8.550 0.003 1 12 0 12 GLY HA2 H 4.001 0.000 1 13 0 12 GLY CA C 45.665 0.011 1 14 0 12 GLY N N 110.928 0.010 1 15 1 13 MET H H 8.234 0.001 1 16 1 13 MET HA H 4.451 0.000 1 17 1 13 MET HB2 H 2.075 0.000 1 18 1 13 MET CA C 56.179 0.021 1 19 1 13 MET CB C 32.723 0.065 1 20 1 13 MET N N 120.051 0.010 1 21 2 14 GLU H H 8.676 0.000 1 22 2 14 GLU HA H 4.165 0.000 1 23 2 14 GLU HB2 H 2.060 0.000 1 24 2 14 GLU CA C 58.371 0.031 1 25 2 14 GLU CB C 29.571 0.003 1 26 2 14 GLU N N 121.906 0.009 1 27 3 15 SER H H 8.392 0.001 1 28 3 15 SER HA H 4.327 0.000 1 29 3 15 SER HB2 H 3.937 0.000 1 30 3 15 SER CA C 59.901 0.007 1 31 3 15 SER CB C 63.133 0.004 1 32 3 15 SER N N 116.301 0.011 1 33 4 16 ALA H H 8.223 0.002 1 34 4 16 ALA HA H 4.287 0.000 1 35 4 16 ALA HB H 1.472 0.000 1 36 4 16 ALA CA C 54.288 0.001 1 37 4 16 ALA CB C 18.549 0.017 1 38 4 16 ALA N N 126.098 0.017 1 39 5 17 LYS H H 8.093 0.001 1 40 5 17 LYS HB2 H 1.886 0.000 1 41 5 17 LYS CA C 58.199 0.037 1 42 5 17 LYS CB C 32.192 0.004 1 43 5 17 LYS N N 119.169 0.009 1 44 6 18 ALA H H 8.139 0.001 1 45 6 18 ALA HA H 4.175 0.000 1 46 6 18 ALA HB H 1.481 0.000 1 47 6 18 ALA CA C 54.823 0.043 1 48 6 18 ALA CB C 18.117 0.040 1 49 6 18 ALA N N 123.341 0.015 1 50 7 19 ALA H H 8.134 0.001 1 51 7 19 ALA HA H 4.244 0.000 1 52 7 19 ALA HB H 1.501 0.000 1 53 7 19 ALA CA C 54.726 0.056 1 54 7 19 ALA CB C 18.170 0.001 1 55 7 19 ALA N N 122.890 0.060 1 56 8 20 GLU H H 8.122 0.001 1 57 8 20 GLU HA H 4.079 0.000 1 58 8 20 GLU HB2 H 2.111 0.000 1 59 8 20 GLU CA C 58.981 0.022 1 60 8 20 GLU CB C 29.865 0.001 1 61 8 20 GLU N N 119.449 0.017 1 62 9 21 LEU H H 8.008 0.001 1 63 9 21 LEU HA H 3.955 0.000 1 64 9 21 LEU HB2 H 1.955 0.000 2 65 9 21 LEU HB3 H 1.456 0.000 2 66 9 21 LEU CA C 57.937 0.015 1 67 9 21 LEU CB C 41.493 0.002 1 68 9 21 LEU N N 121.640 0.008 1 69 10 22 ALA H H 8.039 0.001 1 70 10 22 ALA HA H 4.012 0.000 1 71 10 22 ALA HB H 1.510 0.000 1 72 10 22 ALA CA C 55.479 0.005 1 73 10 22 ALA CB C 17.922 0.001 1 74 10 22 ALA N N 120.880 0.016 1 75 11 23 GLU H H 8.158 0.002 1 76 11 23 GLU HA H 4.064 0.000 1 77 11 23 GLU HB2 H 2.130 0.000 1 78 11 23 GLU CA C 59.198 0.025 1 79 11 23 GLU CB C 29.487 0.054 1 80 11 23 GLU N N 118.577 0.009 1 81 12 24 ALA H H 8.100 0.002 1 82 12 24 ALA HA H 4.296 0.000 1 83 12 24 ALA HB H 1.437 0.000 1 84 12 24 ALA CA C 55.061 0.011 1 85 12 24 ALA CB C 18.135 0.013 1 86 12 24 ALA N N 123.401 0.013 1 87 13 25 LYS H H 8.431 0.001 1 88 13 25 LYS HA H 3.573 0.000 1 89 13 25 LYS HB2 H 1.856 0.000 2 90 13 25 LYS HB3 H 1.625 0.000 2 91 13 25 LYS CA C 60.743 0.019 1 92 13 25 LYS CB C 33.345 0.006 1 93 13 25 LYS N N 117.989 0.009 1 94 14 26 LYS H H 7.734 0.002 1 95 14 26 LYS HA H 3.880 0.000 1 96 14 26 LYS HB2 H 1.897 0.000 1 97 14 26 LYS CA C 59.482 0.004 1 98 14 26 LYS CB C 32.363 0.002 1 99 14 26 LYS N N 118.461 0.008 1 100 15 27 ALA H H 7.895 0.001 1 101 15 27 ALA HA H 4.172 0.000 1 102 15 27 ALA HB H 1.577 0.000 1 103 15 27 ALA CA C 54.964 0.028 1 104 15 27 ALA CB C 18.058 0.004 1 105 15 27 ALA N N 120.074 0.006 1 106 16 28 ALA H H 7.845 0.001 1 107 16 28 ALA HA H 3.848 0.000 1 108 16 28 ALA HB H 0.922 0.000 1 109 16 28 ALA CA C 54.976 0.022 1 110 16 28 ALA CB C 18.409 0.032 1 111 16 28 ALA N N 120.688 0.005 1 112 17 29 LEU H H 8.473 0.001 1 113 17 29 LEU HA H 3.759 0.000 1 114 17 29 LEU HB2 H 1.897 0.000 2 115 17 29 LEU HB3 H 1.506 0.000 2 116 17 29 LEU CA C 58.348 0.038 1 117 17 29 LEU CB C 40.715 0.003 1 118 17 29 LEU N N 117.429 0.010 1 119 18 30 ASP H H 8.367 0.001 1 120 18 30 ASP HA H 4.425 0.000 1 121 18 30 ASP HB2 H 2.822 0.000 2 122 18 30 ASP HB3 H 2.627 0.000 2 123 18 30 ASP CA C 57.531 0.004 1 124 18 30 ASP CB C 40.242 0.028 1 125 18 30 ASP N N 120.662 0.011 1 126 19 31 GLU H H 7.627 0.001 1 127 19 31 GLU HA H 4.090 0.000 1 128 19 31 GLU HB2 H 2.230 0.000 1 129 19 31 GLU CA C 59.474 0.002 1 130 19 31 GLU CB C 29.432 0.003 1 131 19 31 GLU N N 121.555 0.009 1 132 20 32 PHE H H 9.060 0.001 1 133 20 32 PHE HA H 4.491 0.000 1 134 20 32 PHE HB2 H 3.571 0.000 2 135 20 32 PHE HB3 H 3.067 0.000 2 136 20 32 PHE CA C 57.652 0.001 1 137 20 32 PHE CB C 36.768 0.006 1 138 20 32 PHE N N 118.700 0.006 1 139 21 33 GLU H H 8.419 0.001 1 140 21 33 GLU HA H 4.260 0.000 1 141 21 33 GLU HB2 H 2.192 0.000 1 142 21 33 GLU CA C 58.992 0.019 1 143 21 33 GLU CB C 29.431 0.006 1 144 21 33 GLU N N 120.291 0.008 1 145 22 34 LYS H H 7.656 0.001 1 146 22 34 LYS HA H 3.982 0.000 1 147 22 34 LYS HB2 H 1.747 0.000 1 148 22 34 LYS CA C 59.184 0.014 1 149 22 34 LYS CB C 32.138 0.006 1 150 22 34 LYS N N 120.302 0.008 1 151 23 35 TYR H H 7.739 0.001 1 152 23 35 TYR HA H 4.696 0.000 1 153 23 35 TYR HB2 H 3.388 0.000 2 154 23 35 TYR HB3 H 2.690 0.000 2 155 23 35 TYR CA C 57.762 0.005 1 156 23 35 TYR CB C 39.425 0.003 1 157 23 35 TYR N N 114.609 0.009 1 158 24 36 GLY H H 7.831 0.001 1 159 24 36 GLY HA2 H 3.997 0.000 1 160 24 36 GLY CA C 46.965 0.009 1 161 24 36 GLY N N 109.330 0.011 1 162 25 37 VAL H H 7.753 0.001 1 163 25 37 VAL HA H 3.918 0.000 1 164 25 37 VAL HB H 1.829 0.000 1 165 25 37 VAL CA C 62.441 0.028 1 166 25 37 VAL CB C 32.817 0.034 1 167 25 37 VAL N N 118.441 0.007 1 168 26 38 SER H H 8.455 0.000 1 169 26 38 SER HA H 4.376 0.000 1 170 26 38 SER HB2 H 4.108 0.000 1 171 26 38 SER CA C 58.826 0.028 1 172 26 38 SER CB C 64.762 0.001 1 173 26 38 SER N N 119.735 0.009 1 174 27 39 ASP H H 8.809 0.000 1 175 27 39 ASP HB2 H 2.684 0.000 1 176 27 39 ASP CA C 57.512 0.001 1 177 27 39 ASP CB C 40.784 0.007 1 178 27 39 ASP N N 121.967 0.005 1 179 28 40 TYR H H 8.116 0.001 1 180 28 40 TYR HA H 4.048 0.000 1 181 28 40 TYR HB2 H 3.063 0.000 2 182 28 40 TYR HB3 H 2.429 0.000 2 183 28 40 TYR CA C 61.240 0.005 1 184 28 40 TYR CB C 38.544 0.008 1 185 28 40 TYR N N 119.218 0.007 1 186 29 41 PHE H H 7.236 0.001 1 187 29 41 PHE HA H 4.091 0.000 1 188 29 41 PHE HB2 H 2.886 0.000 2 189 29 41 PHE HB3 H 2.675 0.000 2 190 29 41 PHE CA C 61.499 0.010 1 191 29 41 PHE CB C 39.409 0.021 1 192 29 41 PHE N N 115.745 0.005 1 193 30 42 LYS H H 7.720 0.001 1 194 30 42 LYS HA H 4.032 0.000 1 195 30 42 LYS HB2 H 2.074 0.000 1 196 30 42 LYS CA C 60.917 0.044 1 197 30 42 LYS CB C 32.214 0.011 1 198 30 42 LYS N N 119.247 0.030 1 199 31 43 LYS H H 8.186 0.001 1 200 31 43 LYS HA H 4.012 0.000 1 201 31 43 LYS HB2 H 1.777 0.000 1 202 31 43 LYS CA C 58.736 0.079 1 203 31 43 LYS CB C 31.633 0.024 1 204 31 43 LYS N N 118.304 0.020 1 205 32 44 LEU H H 7.261 0.002 1 206 32 44 LEU HA H 3.955 0.000 1 207 32 44 LEU HB2 H 1.956 0.000 2 208 32 44 LEU HB3 H 1.434 0.000 2 209 32 44 LEU CA C 57.917 0.020 1 210 32 44 LEU CB C 41.679 0.000 1 211 32 44 LEU N N 118.286 0.020 1 212 33 45 VAL H H 7.723 0.001 1 213 33 45 VAL HA H 3.496 0.000 1 214 33 45 VAL HB H 2.321 0.000 1 215 33 45 VAL CA C 67.003 0.026 1 216 33 45 VAL CB C 31.634 0.000 1 217 33 45 VAL N N 119.391 0.009 1 218 34 46 GLU H H 8.139 0.002 1 219 34 46 GLU HA H 3.848 0.000 1 220 34 46 GLU HB2 H 2.148 0.000 1 221 34 46 GLU CA C 59.698 0.004 1 222 34 46 GLU CB C 29.759 0.015 1 223 34 46 GLU N N 118.513 0.016 1 224 35 47 ASN H H 7.607 0.002 1 225 35 47 ASN HA H 4.676 0.000 1 226 35 47 ASN HB2 H 2.849 0.000 2 227 35 47 ASN HB3 H 2.610 0.000 2 228 35 47 ASN CA C 53.115 0.026 1 229 35 47 ASN CB C 39.611 0.002 1 230 35 47 ASN N N 114.018 0.022 1 231 36 48 ALA H H 7.448 0.001 1 232 36 48 ALA HA H 4.199 0.000 1 233 36 48 ALA HB H 1.416 0.000 1 234 36 48 ALA CA C 53.609 0.017 1 235 36 48 ALA CB C 19.191 0.004 1 236 36 48 ALA N N 124.999 0.012 1 237 37 49 LYS H H 8.684 0.003 1 238 37 49 LYS HA H 4.372 0.000 1 239 37 49 LYS HB2 H 2.004 0.000 2 240 37 49 LYS HB3 H 1.771 0.000 2 241 37 49 LYS CA C 56.369 0.005 1 242 37 49 LYS CB C 34.739 0.008 1 243 37 49 LYS N N 117.413 0.005 1 244 38 50 THR H H 7.410 0.002 1 245 38 50 THR HA H 4.730 0.000 1 246 38 50 THR HB H 4.463 0.000 1 247 38 50 THR CA C 58.496 0.022 1 248 38 50 THR CB C 72.722 0.003 1 249 38 50 THR N N 106.245 0.028 1 250 39 51 VAL H H 8.914 0.001 1 251 39 51 VAL HA H 3.106 0.000 1 252 39 51 VAL HB H 1.460 0.000 1 253 39 51 VAL CA C 66.378 0.020 1 254 39 51 VAL CB C 30.830 0.012 1 255 39 51 VAL N N 122.152 0.007 1 256 40 52 ASP H H 8.067 0.001 1 257 40 52 ASP HA H 4.243 0.000 1 258 40 52 ASP HB2 H 2.595 0.000 2 259 40 52 ASP HB3 H 2.526 0.000 2 260 40 52 ASP CA C 56.802 0.025 1 261 40 52 ASP CB C 40.049 0.005 1 262 40 52 ASP N N 116.948 0.017 1 263 41 53 GLY H H 7.953 0.001 1 264 41 53 GLY HA2 H 3.859 0.000 1 265 41 53 GLY CA C 46.527 0.009 1 266 41 53 GLY N N 108.754 0.011 1 267 42 54 VAL H H 7.491 0.001 1 268 42 54 VAL HA H 3.448 0.000 1 269 42 54 VAL HB H 2.055 0.000 1 270 42 54 VAL CA C 67.311 0.033 1 271 42 54 VAL CB C 31.142 0.023 1 272 42 54 VAL N N 123.129 0.011 1 273 43 55 TRP H H 8.312 0.001 1 274 43 55 TRP HA H 4.743 0.000 1 275 43 55 TRP HB2 H 3.304 0.000 1 276 43 55 TRP CA C 58.514 0.041 1 277 43 55 TRP CB C 28.789 0.011 1 278 43 55 TRP N N 119.224 0.015 1 279 44 56 ALA H H 8.339 0.001 1 280 44 56 ALA HA H 4.284 0.000 1 281 44 56 ALA HB H 1.568 0.000 1 282 44 56 ALA CA C 55.121 0.030 1 283 44 56 ALA CB C 18.186 0.007 1 284 44 56 ALA N N 121.826 0.008 1 285 45 57 LEU H H 7.583 0.001 1 286 45 57 LEU HA H 4.245 0.000 1 287 45 57 LEU HB2 H 2.169 0.000 2 288 45 57 LEU HB3 H 1.515 0.000 2 289 45 57 LEU CA C 57.813 0.028 1 290 45 57 LEU CB C 42.785 0.008 1 291 45 57 LEU N N 120.385 0.008 1 292 46 58 GLN H H 8.597 0.001 1 293 46 58 GLN HA H 4.106 0.000 1 294 46 58 GLN HB2 H 2.366 0.000 2 295 46 58 GLN HB3 H 2.217 0.000 2 296 46 58 GLN CA C 60.267 0.046 1 297 46 58 GLN CB C 29.516 0.006 1 298 46 58 GLN N N 118.538 0.012 1 299 47 59 ALA H H 8.020 0.001 1 300 47 59 ALA HA H 4.124 0.000 1 301 47 59 ALA HB H 1.456 0.000 1 302 47 59 ALA CA C 54.645 0.035 1 303 47 59 ALA CB C 18.140 0.010 1 304 47 59 ALA N N 119.378 0.007 1 305 48 60 GLN H H 7.763 0.001 1 306 48 60 GLN HA H 4.053 0.000 1 307 48 60 GLN HB2 H 2.227 0.000 1 308 48 60 GLN CA C 58.306 0.035 1 309 48 60 GLN CB C 28.996 0.003 1 310 48 60 GLN N N 116.986 0.011 1 311 49 61 VAL H H 7.839 0.001 1 312 49 61 VAL HA H 3.392 0.000 1 313 49 61 VAL HB H 1.863 0.000 1 314 49 61 VAL CA C 65.079 0.014 1 315 49 61 VAL CB C 31.831 0.010 1 316 49 61 VAL N N 118.206 0.004 1 317 50 62 VAL H H 7.981 0.001 1 318 50 62 VAL HA H 3.606 0.000 1 319 50 62 VAL HB H 2.094 0.000 1 320 50 62 VAL CA C 65.070 0.017 1 321 50 62 VAL CB C 31.983 0.000 1 322 50 62 VAL N N 118.790 0.012 1 323 51 63 GLU H H 7.920 0.001 1 324 51 63 GLU HA H 4.119 0.000 1 325 51 63 GLU HB2 H 2.036 0.000 1 326 51 63 GLU CA C 57.829 0.007 1 327 51 63 GLU CB C 29.619 0.007 1 328 51 63 GLU N N 119.829 0.017 1 329 52 64 SER H H 7.643 0.001 1 330 52 64 SER HA H 4.460 0.000 1 331 52 64 SER HB2 H 3.891 0.000 1 332 52 64 SER CA C 58.344 0.002 1 333 52 64 SER CB C 64.185 0.011 1 334 52 64 SER N N 113.755 0.022 1 335 53 65 LEU H H 7.566 0.001 1 336 53 65 LEU CA C 53.529 0.000 1 337 53 65 LEU CB C 41.049 0.000 1 338 53 65 LEU N N 124.697 0.013 1 339 54 66 PRO HA H 4.527 0.000 1 340 54 66 PRO HB2 H 2.307 0.000 2 341 54 66 PRO HB3 H 1.974 0.000 2 342 54 66 PRO CA C 63.092 0.000 1 343 54 66 PRO CB C 32.083 0.000 1 344 55 67 THR H H 8.304 0.001 1 345 55 67 THR CA C 61.646 0.020 1 346 55 67 THR CB C 69.998 0.004 1 347 55 67 THR N N 114.349 0.003 1 348 56 68 GLU H H 7.936 0.000 1 349 56 68 GLU CA C 57.970 0.000 1 350 56 68 GLU CB C 31.202 0.000 1 351 56 68 GLU N N 127.493 0.016 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_2 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DNH 14 GLU N 14 GLU H 11.4 ? ? . . 0.3 DNH 15 SER N 15 SER H 6.0 ? ? . . 1.1 DNH 16 ALA N 16 ALA H 8.2 ? ? . . 0.6 DNH 20 GLU N 20 GLU H 20.1 ? ? . . 0.3 DNH 21 LEU N 21 LEU H 25.0 ? ? . . 0.3 DNH 22 ALA N 22 ALA H 10.2 ? ? . . 0.3 DNH 25 LYS N 25 LYS H 18.3 ? ? . . 0.3 DNH 28 ALA N 28 ALA H 26.8 ? ? . . 0.3 DNH 29 LEU N 29 LEU H 12.7 ? ? . . 0.4 DNH 30 ASP N 30 ASP H 1.8 ? ? . . 0.2 DNH 31 GLU N 31 GLU H 17.3 ? ? . . 0.3 DNH 32 PHE N 32 PHE H 18.5 ? ? . . 0.4 DNH 33 GLU N 33 GLU H -0.4 ? ? . . 0.3 DNH 34 LYS N 34 LYS H -0.3 ? ? . . 0.3 DNH 35 TYR N 35 TYR H 21.2 ? ? . . 0.3 DNH 36 GLY N 36 GLY H -10.5 ? ? . . 0.2 DNH 38 SER N 38 SER H -16.4 ? ? . . 0.2 DNH 39 ASP N 39 ASP H -5.6 ? ? . . 0.3 DNH 41 PHE N 41 PHE H 18.2 ? ? . . 0.4 DNH 44 LEU N 44 LEU H 18.5 ? ? . . 0.5 DNH 48 ALA N 48 ALA H 21.7 ? ? . . 0.2 DNH 50 THR N 50 THR H 0.5 ? ? . . 0.6 DNH 51 VAL N 51 VAL H 4.5 ? ? . . 0.4 DNH 52 ASP N 52 ASP H 20.3 ? ? . . 0.5 DNH 53 GLY N 53 GLY H 14.6 ? ? . . 0.2 DNH 54 VAL N 54 VAL H 0.4 ? ? . . 0.4 DNH 55 TRP N 55 TRP H 10.6 ? ? . . 0.5 DNH 56 ALA N 56 ALA H 26.8 ? ? . . 0.4 DNH 57 LEU N 57 LEU H 6.1 ? ? . . 0.3 DNH 59 ALA N 59 ALA H 22.0 ? ? . . 0.5 DNH 60 GLN N 60 GLN H 18.4 ? ? . . 0.2 DNH 61 VAL N 61 VAL H 3.0 ? ? . . 0.4 DNH 62 VAL N 62 VAL H 9.7 ? ? . . 0.4 stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_