data_27345 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, 15N Chemical Shift Assignments of SH3 Seq3 ; _BMRB_accession_number 27345 _BMRB_flat_file_name bmr27345.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" 161 "13C chemical shifts" 158 "15N chemical shifts" 53 "residual dipolar couplings" 45 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' 27344 'GA Seq5 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 'SH3 Seq3 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH3 Seq3 monomer' $SH3_Seq3 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_SH3_Seq3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SH3_Seq3 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; GSSHHHHHHSSGPEFVRALY DYQAKSEDELSFKEGDILLV VEKDDDGWWEVELRWKRGLV PSNYVEKL ; 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 PRO 14 2 GLU 15 3 PHE 16 4 VAL 17 5 ARG 18 6 ALA 19 7 LEU 20 8 TYR 21 9 ASP 22 10 TYR 23 11 GLN 24 12 ALA 25 13 LYS 26 14 SER 27 15 GLU 28 16 ASP 29 17 GLU 30 18 LEU 31 19 SER 32 20 PHE 33 21 LYS 34 22 GLU 35 23 GLY 36 24 ASP 37 25 ILE 38 26 LEU 39 27 LEU 40 28 VAL 41 29 VAL 42 30 GLU 43 31 LYS 44 32 ASP 45 33 ASP 46 34 ASP 47 35 GLY 48 36 TRP 49 37 TRP 50 38 GLU 51 39 VAL 52 40 GLU 53 41 LEU 54 42 ARG 55 43 TRP 56 44 LYS 57 45 ARG 58 46 GLY 59 47 LEU 60 48 VAL 61 49 PRO 62 50 SER 63 51 ASN 64 52 TYR 65 53 VAL 66 54 GLU 67 55 LYS 68 56 LEU 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 $SH3_Seq3 . . . . . . 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 $SH3_Seq3 '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 $SH3_Seq3 1.38 mM '[U-99% 13C; U-99% 15N]' imidazole 20 mM 'natural abundance' 'potassium phosphate' 17 mM 'natural abundance' 'sodium phosphate' 5 mM 'natural abundance' 'sodium chloride' 150 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 $SH3_Seq3 1.38 mM '[U-99% 13C; U-99% 15N]' imidazole 20 mM 'natural abundance' 'potassium phosphate' 17 mM 'natural abundance' 'sodium phosphate' 5 mM 'natural abundance' 'sodium chloride' 150 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_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_IPAP_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC IPAP' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.18 . M pH 7.4 . pH pressure 1 . 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 HNCO' '3D HBHA(CO)NH' 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 'SH3 Seq3 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 -1 11 SER HA H 4.510 0.000 1 2 -1 11 SER HB2 H 3.875 0.000 1 3 -1 11 SER C C 174.366 0.000 1 4 -1 11 SER CA C 58.400 0.000 1 5 -1 11 SER CB C 63.990 0.000 1 6 0 12 GLY H H 8.172 0.002 1 7 0 12 GLY CA C 44.624 0.000 1 8 0 12 GLY N N 110.623 0.012 1 9 1 13 PRO HA H 4.166 0.000 1 10 1 13 PRO HB2 H 1.212 0.000 2 11 1 13 PRO HB3 H 1.855 0.000 2 12 1 13 PRO C C 175.043 0.000 1 13 1 13 PRO CA C 62.735 0.000 1 14 1 13 PRO CB C 32.127 0.000 1 15 2 14 GLU H H 8.361 0.001 1 16 2 14 GLU HA H 4.330 0.000 1 17 2 14 GLU HB2 H 1.618 0.000 2 18 2 14 GLU HB3 H 1.813 0.000 2 19 2 14 GLU C C 173.512 0.000 1 20 2 14 GLU CA C 55.029 0.018 1 21 2 14 GLU CB C 32.081 0.022 1 22 2 14 GLU N N 122.296 0.029 1 23 3 15 PHE H H 8.566 0.002 1 24 3 15 PHE HA H 5.326 0.000 1 25 3 15 PHE HB2 H 2.459 0.000 1 26 3 15 PHE C C 176.047 0.000 1 27 3 15 PHE CA C 56.604 0.012 1 28 3 15 PHE CB C 42.436 0.014 1 29 3 15 PHE N N 121.891 0.013 1 30 4 16 VAL H H 8.933 0.002 1 31 4 16 VAL HA H 5.030 0.000 1 32 4 16 VAL HB H 1.886 0.000 1 33 4 16 VAL C C 173.108 0.000 1 34 4 16 VAL CA C 58.253 0.012 1 35 4 16 VAL CB C 35.897 0.020 1 36 4 16 VAL N N 112.350 0.025 1 37 5 17 ARG H H 9.218 0.002 1 38 5 17 ARG HA H 5.135 0.000 1 39 5 17 ARG HB2 H 1.521 0.000 2 40 5 17 ARG HB3 H 1.819 0.000 2 41 5 17 ARG C C 175.974 0.000 1 42 5 17 ARG CA C 53.230 0.029 1 43 5 17 ARG CB C 33.866 0.018 1 44 5 17 ARG N N 121.078 0.016 1 45 6 18 ALA H H 9.034 0.004 1 46 6 18 ALA HA H 4.472 0.000 1 47 6 18 ALA HB H 1.595 0.000 1 48 6 18 ALA C C 179.247 0.000 1 49 6 18 ALA CA C 52.319 0.017 1 50 6 18 ALA CB C 21.592 0.003 1 51 6 18 ALA N N 127.966 0.028 1 52 7 19 LEU H H 9.352 0.002 1 53 7 19 LEU HA H 4.103 0.000 1 54 7 19 LEU C C 175.221 0.000 1 55 7 19 LEU CA C 55.834 0.010 1 56 7 19 LEU CB C 43.611 0.043 1 57 7 19 LEU N N 125.622 0.018 1 58 8 20 TYR H H 7.187 0.003 1 59 8 20 TYR HA H 4.968 0.000 1 60 8 20 TYR HB2 H 3.391 0.000 2 61 8 20 TYR HB3 H 2.518 0.000 2 62 8 20 TYR C C 173.828 0.000 1 63 8 20 TYR CA C 53.952 0.001 1 64 8 20 TYR CB C 43.097 0.027 1 65 8 20 TYR N N 111.719 0.037 1 66 9 21 ASP H H 8.580 0.002 1 67 9 21 ASP HA H 4.736 0.000 1 68 9 21 ASP HB2 H 2.735 0.000 1 69 9 21 ASP C C 176.116 0.000 1 70 9 21 ASP CA C 54.734 0.019 1 71 9 21 ASP CB C 41.841 0.010 1 72 9 21 ASP N N 117.848 0.009 1 73 10 22 TYR H H 8.219 0.002 1 74 10 22 TYR C C 173.463 0.000 1 75 10 22 TYR CA C 59.034 0.011 1 76 10 22 TYR CB C 42.855 0.020 1 77 10 22 TYR N N 120.046 0.012 1 78 11 23 GLN H H 7.212 0.002 1 79 11 23 GLN HA H 4.385 0.000 1 80 11 23 GLN HB2 H 1.671 0.000 1 81 11 23 GLN C C 173.108 0.000 1 82 11 23 GLN CA C 52.825 0.004 1 83 11 23 GLN CB C 29.623 0.023 1 84 11 23 GLN N N 126.910 0.013 1 85 12 24 ALA H H 8.452 0.001 1 86 12 24 ALA HA H 4.115 0.000 1 87 12 24 ALA HB H 1.330 0.000 1 88 12 24 ALA C C 179.143 0.000 1 89 12 24 ALA CA C 52.920 0.005 1 90 12 24 ALA CB C 20.513 0.014 1 91 12 24 ALA N N 127.309 0.033 1 92 13 25 LYS H H 8.928 0.001 1 93 13 25 LYS HA H 4.308 0.000 1 94 13 25 LYS HB2 H 1.989 0.000 1 95 13 25 LYS C C 175.959 0.000 1 96 13 25 LYS CA C 55.824 0.003 1 97 13 25 LYS CB C 32.824 0.004 1 98 13 25 LYS N N 121.463 0.024 1 99 14 26 SER H H 7.402 0.002 1 100 14 26 SER CA C 56.854 0.000 1 101 14 26 SER CB C 65.600 0.000 1 102 14 26 SER N N 112.087 0.017 1 103 15 27 GLU HA H 4.231 0.000 1 104 15 27 GLU HB2 H 2.057 0.000 2 105 15 27 GLU HB3 H 2.162 0.000 2 106 15 27 GLU C C 176.035 0.000 1 107 15 27 GLU CA C 58.600 0.000 1 108 15 27 GLU CB C 29.369 0.000 1 109 16 28 ASP H H 8.085 0.001 1 110 16 28 ASP HA H 4.713 0.000 1 111 16 28 ASP HB2 H 2.483 0.000 2 112 16 28 ASP HB3 H 2.732 0.000 2 113 16 28 ASP C C 176.518 0.000 1 114 16 28 ASP CA C 54.444 0.002 1 115 16 28 ASP CB C 41.227 0.001 1 116 16 28 ASP N N 116.055 0.010 1 117 17 29 GLU H H 7.425 0.001 1 118 17 29 GLU HA H 5.338 0.000 1 119 17 29 GLU C C 175.205 0.000 1 120 17 29 GLU CA C 55.007 0.012 1 121 17 29 GLU CB C 33.937 0.008 1 122 17 29 GLU N N 119.529 0.013 1 123 18 30 LEU H H 7.880 0.002 1 124 18 30 LEU HA H 4.749 0.000 1 125 18 30 LEU HB2 H 1.271 0.000 2 126 18 30 LEU HB3 H 1.628 0.000 2 127 18 30 LEU C C 175.323 0.000 1 128 18 30 LEU CA C 53.803 0.015 1 129 18 30 LEU CB C 45.922 0.008 1 130 18 30 LEU N N 120.573 0.020 1 131 19 31 SER H H 7.613 0.001 1 132 19 31 SER HA H 5.009 0.000 1 133 19 31 SER HB2 H 3.732 0.000 2 134 19 31 SER HB3 H 4.084 0.000 2 135 19 31 SER C C 173.937 0.000 1 136 19 31 SER CA C 57.839 0.011 1 137 19 31 SER CB C 64.609 0.008 1 138 19 31 SER N N 115.017 0.008 1 139 20 32 PHE H H 8.660 0.001 1 140 20 32 PHE HA H 4.909 0.000 1 141 20 32 PHE HB2 H 3.249 0.000 2 142 20 32 PHE HB3 H 3.400 0.000 2 143 20 32 PHE C C 173.773 0.000 1 144 20 32 PHE CA C 56.466 0.001 1 145 20 32 PHE CB C 40.184 0.015 1 146 20 32 PHE N N 117.230 0.020 1 147 21 33 LYS H H 9.620 0.005 1 148 21 33 LYS HA H 5.101 0.000 1 149 21 33 LYS HB2 H 1.715 0.000 2 150 21 33 LYS HB3 H 1.867 0.000 2 151 21 33 LYS C C 175.637 0.000 1 152 21 33 LYS CA C 53.579 0.007 1 153 21 33 LYS CB C 35.617 0.001 1 154 21 33 LYS N N 121.479 0.042 1 155 22 34 GLU H H 9.346 0.001 1 156 22 34 GLU C C 176.059 0.000 1 157 22 34 GLU CA C 58.663 0.028 1 158 22 34 GLU CB C 29.610 0.032 1 159 22 34 GLU N N 121.463 0.019 1 160 23 35 GLY H H 8.750 0.007 1 161 23 35 GLY C C 175.052 0.000 1 162 23 35 GLY CA C 45.053 0.000 1 163 23 35 GLY N N 113.048 0.031 1 164 24 36 ASP H H 8.672 0.003 1 165 24 36 ASP C C 174.594 0.000 1 166 24 36 ASP CA C 57.452 0.013 1 167 24 36 ASP CB C 42.457 0.100 1 168 24 36 ASP N N 124.880 0.028 1 169 25 37 ILE H H 8.648 0.012 1 170 25 37 ILE C C 174.685 0.000 1 171 25 37 ILE N N 120.995 0.015 1 172 26 38 LEU H H 9.094 0.001 1 173 26 38 LEU C C 175.089 0.000 1 174 26 38 LEU CA C 53.170 0.009 1 175 26 38 LEU CB C 43.298 0.000 1 176 26 38 LEU N N 125.502 0.024 1 177 27 39 LEU H H 7.793 0.005 1 178 27 39 LEU HA H 4.571 0.000 1 179 27 39 LEU C C 176.732 0.000 1 180 27 39 LEU CA C 54.018 0.000 1 181 27 39 LEU N N 122.747 0.007 1 182 28 40 VAL H H 8.686 0.002 1 183 28 40 VAL HA H 3.727 0.000 1 184 28 40 VAL HB H 1.824 0.000 1 185 28 40 VAL C C 175.162 0.000 1 186 28 40 VAL CA C 64.861 0.036 1 187 28 40 VAL CB C 32.190 0.031 1 188 28 40 VAL N N 125.185 0.037 1 189 29 41 VAL H H 8.955 0.003 1 190 29 41 VAL HA H 3.980 0.000 1 191 29 41 VAL HB H 1.586 0.000 1 192 29 41 VAL C C 175.875 0.000 1 193 29 41 VAL CA C 64.034 0.000 1 194 29 41 VAL CB C 32.686 0.000 1 195 29 41 VAL N N 128.737 0.022 1 196 30 42 GLU H H 8.306 0.002 1 197 30 42 GLU HA H 4.441 0.000 1 198 30 42 GLU HB2 H 1.927 0.000 2 199 30 42 GLU HB3 H 2.012 0.000 2 200 30 42 GLU C C 174.151 0.000 1 201 30 42 GLU CA C 56.162 0.001 1 202 30 42 GLU CB C 33.327 0.009 1 203 30 42 GLU N N 118.501 0.012 1 204 31 43 LYS H H 8.483 0.003 1 205 31 43 LYS HA H 3.782 0.000 1 206 31 43 LYS HB3 H 1.038 0.000 2 207 31 43 LYS C C 174.784 0.000 1 208 31 43 LYS CA C 55.355 0.000 1 209 31 43 LYS CB C 33.124 0.055 1 210 31 43 LYS N N 124.272 0.018 1 211 32 44 ASP H H 7.336 0.004 1 212 32 44 ASP HA H 4.692 0.000 1 213 32 44 ASP HB2 H 2.694 0.000 2 214 32 44 ASP HB3 H 2.923 0.000 2 215 32 44 ASP C C 176.407 0.000 1 216 32 44 ASP CA C 54.382 0.005 1 217 32 44 ASP CB C 43.427 0.010 1 218 32 44 ASP N N 120.807 0.024 1 219 33 45 ASP H H 8.767 0.002 1 220 33 45 ASP HA H 4.793 0.000 1 221 33 45 ASP HB2 H 2.686 0.000 2 222 33 45 ASP HB3 H 2.997 0.000 2 223 33 45 ASP C C 176.228 0.000 1 224 33 45 ASP CA C 55.377 0.006 1 225 33 45 ASP CB C 42.072 0.011 1 226 33 45 ASP N N 121.829 0.020 1 227 34 46 ASP H H 8.718 0.001 1 228 34 46 ASP HA H 4.798 0.000 1 229 34 46 ASP HB2 H 2.815 0.000 2 230 34 46 ASP HB3 H 2.900 0.000 2 231 34 46 ASP C C 176.836 0.000 1 232 34 46 ASP CA C 54.999 0.077 1 233 34 46 ASP CB C 40.986 0.005 1 234 34 46 ASP N N 120.372 0.007 1 235 35 47 GLY H H 8.315 0.001 1 236 35 47 GLY HA2 H 3.621 0.000 2 237 35 47 GLY HA3 H 4.121 0.000 2 238 35 47 GLY C C 174.366 0.000 1 239 35 47 GLY CA C 45.495 0.011 1 240 35 47 GLY N N 106.430 0.019 1 241 36 48 TRP H H 8.271 0.001 1 242 36 48 TRP HA H 5.213 0.000 1 243 36 48 TRP HB2 H 3.085 0.000 1 244 36 48 TRP C C 175.269 0.000 1 245 36 48 TRP CA C 56.618 0.018 1 246 36 48 TRP CB C 31.500 0.018 1 247 36 48 TRP N N 122.480 0.017 1 248 37 49 TRP H H 9.202 0.002 1 249 37 49 TRP HA H 5.342 0.000 1 250 37 49 TRP HB2 H 2.812 0.000 2 251 37 49 TRP HB3 H 3.075 0.000 2 252 37 49 TRP C C 174.745 0.000 1 253 37 49 TRP CA C 53.860 0.001 1 254 37 49 TRP CB C 31.974 0.055 1 255 37 49 TRP N N 123.223 0.009 1 256 38 50 GLU H H 9.007 0.002 1 257 38 50 GLU HA H 5.089 0.000 1 258 38 50 GLU HB2 H 1.895 0.000 2 259 38 50 GLU HB3 H 2.088 0.000 2 260 38 50 GLU C C 176.074 0.000 1 261 38 50 GLU CA C 55.813 0.003 1 262 38 50 GLU CB C 30.898 0.029 1 263 38 50 GLU N N 123.686 0.013 1 264 39 51 VAL H H 9.126 0.002 1 265 39 51 VAL HA H 5.359 0.000 1 266 39 51 VAL HB H 2.101 0.000 1 267 39 51 VAL C C 172.757 0.000 1 268 39 51 VAL CA C 58.937 0.018 1 269 39 51 VAL CB C 36.115 0.001 1 270 39 51 VAL N N 121.462 0.014 1 271 40 52 GLU H H 9.124 0.003 1 272 40 52 GLU HA H 5.479 0.000 1 273 40 52 GLU HB2 H 1.665 0.000 2 274 40 52 GLU HB3 H 1.920 0.000 2 275 40 52 GLU C C 175.526 0.000 1 276 40 52 GLU CA C 54.382 0.040 1 277 40 52 GLU CB C 35.170 0.030 1 278 40 52 GLU N N 118.576 0.023 1 279 41 53 LEU H H 9.083 0.002 1 280 41 53 LEU CB C 45.762 0.000 1 281 41 53 LEU N N 128.311 0.023 1 282 42 54 ARG C C 174.653 0.000 1 283 42 54 ARG CA C 58.228 0.000 1 284 43 55 TRP H H 8.374 0.002 1 285 43 55 TRP HA H 4.178 0.000 1 286 43 55 TRP HB2 H 3.446 0.000 2 287 43 55 TRP HB3 H 3.773 0.000 2 288 43 55 TRP C C 174.682 0.000 1 289 43 55 TRP CA C 59.837 0.000 1 290 43 55 TRP CB C 26.862 0.000 1 291 43 55 TRP N N 107.618 0.028 1 292 44 56 LYS H H 8.095 0.001 1 293 44 56 LYS HA H 4.717 0.000 1 294 44 56 LYS HB2 H 1.940 0.000 2 295 44 56 LYS HB3 H 2.054 0.000 2 296 44 56 LYS C C 174.619 0.000 1 297 44 56 LYS CA C 55.363 0.016 1 298 44 56 LYS CB C 34.036 0.010 1 299 44 56 LYS N N 123.589 0.013 1 300 45 57 ARG H H 8.606 0.002 1 301 45 57 ARG HA H 5.775 0.000 1 302 45 57 ARG HB2 H 1.771 0.000 2 303 45 57 ARG HB3 H 2.015 0.000 2 304 45 57 ARG C C 177.040 0.000 1 305 45 57 ARG CA C 54.416 0.024 1 306 45 57 ARG CB C 33.560 0.083 1 307 45 57 ARG N N 122.678 0.018 1 308 46 58 GLY H H 8.742 0.002 1 309 46 58 GLY HA2 H 4.322 0.000 2 310 46 58 GLY HA3 H 3.842 0.000 2 311 46 58 GLY C C 170.541 0.000 1 312 46 58 GLY CA C 45.442 0.012 1 313 46 58 GLY N N 107.721 0.021 1 314 47 59 LEU H H 8.846 0.001 1 315 47 59 LEU HA H 5.500 0.000 1 316 47 59 LEU HB2 H 1.606 0.000 1 317 47 59 LEU C C 177.726 0.000 1 318 47 59 LEU CA C 54.522 0.010 1 319 47 59 LEU CB C 44.775 0.000 1 320 47 59 LEU N N 119.448 0.004 1 321 48 60 VAL H H 9.324 0.003 1 322 48 60 VAL CA C 57.252 0.000 1 323 48 60 VAL CB C 33.814 0.000 1 324 48 60 VAL N N 112.314 0.021 1 325 49 61 PRO HA H 3.688 0.000 1 326 49 61 PRO HB2 H 1.204 0.000 2 327 49 61 PRO HB3 H 1.426 0.000 2 328 49 61 PRO C C 179.496 0.000 1 329 49 61 PRO CA C 61.136 0.000 1 330 49 61 PRO CB C 30.492 0.000 1 331 50 62 SER H H 8.195 0.003 1 332 50 62 SER C C 174.736 0.000 1 333 50 62 SER N N 120.611 0.030 1 334 51 63 ASN H H 8.168 0.001 1 335 51 63 ASN HA H 4.659 0.000 1 336 51 63 ASN HB2 H 2.695 0.000 2 337 51 63 ASN HB3 H 2.982 0.000 2 338 51 63 ASN C C 175.336 0.000 1 339 51 63 ASN CA C 53.486 0.006 1 340 51 63 ASN CB C 36.304 0.003 1 341 51 63 ASN N N 115.239 0.009 1 342 52 64 TYR H H 7.917 0.001 1 343 52 64 TYR C C 174.718 0.000 1 344 52 64 TYR CA C 58.510 0.034 1 345 52 64 TYR CB C 39.243 0.008 1 346 52 64 TYR N N 119.244 0.015 1 347 53 65 VAL H H 7.186 0.002 1 348 53 65 VAL HA H 5.351 0.000 1 349 53 65 VAL HB H 1.638 0.000 1 350 53 65 VAL C C 173.451 0.000 1 351 53 65 VAL CA C 58.031 0.035 1 352 53 65 VAL CB C 35.428 0.016 1 353 53 65 VAL N N 109.782 0.049 1 354 54 66 GLU H H 8.725 0.002 1 355 54 66 GLU HA H 4.827 0.000 1 356 54 66 GLU HB2 H 1.910 0.000 2 357 54 66 GLU HB3 H 2.020 0.000 2 358 54 66 GLU C C 174.900 0.000 1 359 54 66 GLU CA C 53.832 0.020 1 360 54 66 GLU CB C 33.848 0.007 1 361 54 66 GLU N N 118.778 0.010 1 362 55 67 LYS H H 8.717 0.001 1 363 55 67 LYS HA H 4.362 0.000 1 364 55 67 LYS HB2 H 1.904 0.000 1 365 55 67 LYS C C 175.656 0.000 1 366 55 67 LYS CA C 57.927 0.001 1 367 55 67 LYS CB C 32.739 0.000 1 368 55 67 LYS N N 124.512 0.009 1 369 56 68 LEU H H 7.869 0.002 1 370 56 68 LEU CA C 56.981 0.000 1 371 56 68 LEU CB C 43.808 0.000 1 372 56 68 LEU N N 130.757 0.022 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 -5.5 ? ? . . 0.3 DNH 15 PHE N 15 PHE H 7.7 ? ? . . 0.2 DNH 16 VAL N 16 VAL H 8.7 ? ? . . 0.4 DNH 17 ARG N 17 ARG H 5.2 ? ? . . 0.2 DNH 18 ALA N 18 ALA H -5.8 ? ? . . 0.4 DNH 19 LEU N 19 LEU H -16.3 ? ? . . 0.4 DNH 21 ASP N 21 ASP H 2.4 ? ? . . 0.2 DNH 22 TYR N 22 TYR H -6.1 ? ? . . 0.2 DNH 24 ALA N 24 ALA H -12.1 ? ? . . 0.3 DNH 25 LYS N 25 LYS H 15.4 ? ? . . 0.3 DNH 26 SER N 26 SER H -5.7 ? ? . . 0.1 DNH 28 ASP N 28 ASP H -5.2 ? ? . . 0.2 DNH 29 GLU N 29 GLU H 15.4 ? ? . . 0.2 DNH 30 LEU N 30 LEU H 8.2 ? ? . . 0.2 DNH 31 SER N 31 SER H 1.9 ? ? . . 0.1 DNH 32 PHE N 32 PHE H -0.5 ? ? . . 0.2 DNH 33 LYS N 33 LYS H 3.7 ? ? . . 0.2 DNH 34 GLU N 34 GLU H 13.4 ? ? . . 0.3 DNH 35 GLY N 35 GLY H -9.8 ? ? . . 0.7 DNH 38 LEU N 38 LEU H 7.4 ? ? . . 0.6 DNH 40 VAL N 40 VAL H 1.2 ? ? . . 0.4 DNH 41 VAL N 41 VAL H 9.1 ? ? . . 0.5 DNH 42 GLU N 42 GLU H 12.4 ? ? . . 0.2 DNH 43 LYS N 43 LYS H 12.0 ? ? . . 0.2 DNH 44 ASP N 44 ASP H 2.2 ? ? . . 0.2 DNH 45 ASP N 45 ASP H -3.0 ? ? . . 0.3 DNH 46 ASP N 46 ASP H -2.1 ? ? . . 0.1 DNH 47 GLY N 47 GLY H 6.7 ? ? . . 0.2 DNH 48 TRP N 48 TRP H -4.2 ? ? . . 0.2 DNH 49 TRP N 49 TRP H 6.5 ? ? . . 0.2 DNH 50 GLU N 50 GLU H 16.1 ? ? . . 0.2 DNH 51 VAL N 51 VAL H 12.8 ? ? . . 0.3 DNH 52 GLU N 52 GLU H 7.5 ? ? . . 0.2 DNH 53 LEU N 53 LEU H -4.8 ? ? . . 0.3 DNH 55 TRP N 55 TRP H 11.1 ? ? . . 0.6 DNH 56 LYS N 56 LYS H -7.9 ? ? . . 0.2 DNH 57 ARG N 57 ARG H 1.6 ? ? . . 0.2 DNH 58 GLY N 58 GLY H 5.8 ? ? . . 0.2 DNH 59 LEU N 59 LEU H 5.6 ? ? . . 0.3 DNH 60 VAL N 60 VAL H 16.5 ? ? . . 0.2 DNH 62 SER N 62 SER H -18.6 ? ? . . 0.4 DNH 63 ASN N 63 ASN H -8.6 ? ? . . 0.2 DNH 64 TYR N 64 TYR H -6.9 ? ? . . 0.2 DNH 66 GLU N 66 GLU H -4.6 ? ? . . 0.2 DNH 67 LYS N 67 LYS H -5.0 ? ? . . 0.2 stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_