data_27963 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RDC of Delta subunit of RNA polymerase from Bacillus subtilis ; _BMRB_accession_number 27963 _BMRB_flat_file_name bmr27963.str _Entry_type original _Submission_date 2019-06-30 _Accession_date 2019-06-30 _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 Zidek Lukas . . 2 Kuban Vojtech . . 3 Srb Pavel . . 4 Stegnerova Hana . . 5 Padrta Petr . . 6 Zachrdla Milan . . 7 Jasenakova Zuzana . . 8 Sanderova Hana . . 9 Krasny Libor . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "residual dipolar couplings" 481 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-11-22 update BMRB 'update entry citation' 2019-09-30 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16635 'N-terminal domain of Bacillus subtilis delta subunit of RNA polymerase' 16912 'Delta subunit of RNA polymerase from Bacillus subtilis' 18903 'Relaxation study of Delta subunit of RNA polymerase from Bacillus subtilis' 19284 'Relaxation data of the delta subunit of RNA polymerase from Bacillus subtilis' 27245 'Backbone 15N relaxation data for c-teminal domain of delta subunit of RNA polymerase from bacillus subtilis' 27964 'Delta subunit of RNA polymerase from Bacillus subtilis with mutated lisine strecht to glutamic acid' stop_ _Original_release_date 2019-07-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Quantitative Conformational Analysis of Functionally Important Electrostatic Interactions in the Intrinsically Disordered Region of Delta Subunit of Bacterial RNA Polymerase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31550880 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kuban Vojtech . . 2 Srb Pavel . . 3 Stegnerova Hana . . 4 Padrta Petr . . 5 Zachrdla Milan . . 6 Jasenakova Zuzana . . 7 Sanderova Hana . . 8 Vitovska Dragana . . 9 Krasny Libor . . 10 Koval Tomas . . 11 Dohnalek Jan . . 12 'Ziemska-Legi Cka' Joanna . . 13 Grynberg Marcin . . 14 Jarnot Patryk . . 15 Gruca Aleksandra . . 16 Jensen 'Malene Ringkjobing' R. . 17 Blackledge Martin . . 18 Zidek Lukas . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 141 _Journal_issue 42 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16817 _Page_last 16828 _Year 2019 _Details . loop_ _Keyword 'electrostatic interactions' 'intrinsically disordered proteins' 'long-range dynamics' 'nuclear magnetic resonance' 'residual dipolar couplings' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Delta _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Delta $Delta_Subunit stop_ _System_molecular_weight . _System_physical_state 'partially disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Delta_Subunit _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Delta_Subunit _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 173 _Mol_residue_sequence ; MGIKQYSQEELKEMALVEIA HELFEEHKKPVPFQELLNEI ASLLGVKKEELGDRIAQFYT DLNIDGRFLALSDQTWGLRS WYPYDQLDEETQPTVKAKKK KAKKAVEEDLDLDEFEEIDE DDLDLDEVEEELDLEADDFD EEDLDEDDDDLEIEEDIIDE DDEDYDDEEEEIK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 ILE 4 LYS 5 GLN 6 TYR 7 SER 8 GLN 9 GLU 10 GLU 11 LEU 12 LYS 13 GLU 14 MET 15 ALA 16 LEU 17 VAL 18 GLU 19 ILE 20 ALA 21 HIS 22 GLU 23 LEU 24 PHE 25 GLU 26 GLU 27 HIS 28 LYS 29 LYS 30 PRO 31 VAL 32 PRO 33 PHE 34 GLN 35 GLU 36 LEU 37 LEU 38 ASN 39 GLU 40 ILE 41 ALA 42 SER 43 LEU 44 LEU 45 GLY 46 VAL 47 LYS 48 LYS 49 GLU 50 GLU 51 LEU 52 GLY 53 ASP 54 ARG 55 ILE 56 ALA 57 GLN 58 PHE 59 TYR 60 THR 61 ASP 62 LEU 63 ASN 64 ILE 65 ASP 66 GLY 67 ARG 68 PHE 69 LEU 70 ALA 71 LEU 72 SER 73 ASP 74 GLN 75 THR 76 TRP 77 GLY 78 LEU 79 ARG 80 SER 81 TRP 82 TYR 83 PRO 84 TYR 85 ASP 86 GLN 87 LEU 88 ASP 89 GLU 90 GLU 91 THR 92 GLN 93 PRO 94 THR 95 VAL 96 LYS 97 ALA 98 LYS 99 LYS 100 LYS 101 LYS 102 ALA 103 LYS 104 LYS 105 ALA 106 VAL 107 GLU 108 GLU 109 ASP 110 LEU 111 ASP 112 LEU 113 ASP 114 GLU 115 PHE 116 GLU 117 GLU 118 ILE 119 ASP 120 GLU 121 ASP 122 ASP 123 LEU 124 ASP 125 LEU 126 ASP 127 GLU 128 VAL 129 GLU 130 GLU 131 GLU 132 LEU 133 ASP 134 LEU 135 GLU 136 ALA 137 ASP 138 ASP 139 PHE 140 ASP 141 GLU 142 GLU 143 ASP 144 LEU 145 ASP 146 GLU 147 ASP 148 ASP 149 ASP 150 ASP 151 LEU 152 GLU 153 ILE 154 GLU 155 GLU 156 ASP 157 ILE 158 ILE 159 ASP 160 GLU 161 ASP 162 ASP 163 GLU 164 ASP 165 TYR 166 ASP 167 ASP 168 GLU 169 GLU 170 GLU 171 GLU 172 ILE 173 LYS 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 $Delta_Subunit 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis 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 $Delta_Subunit 'recombinant technology' . Escherichia coli . pET22b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_gel _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Delta_Subunit 0.6 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 10 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_3D_IPAP_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D IPAP HNCO' _Sample_label $sample_gel save_ save_3D_a/b-HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D a/b-HNCO' _Sample_label $sample_gel save_ save_4D_IPAP_(HA)CACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D IPAP (HA)CACONH' _Sample_label $sample_gel save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.6 . pH pressure 1 . atm temperature 300 . K stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_gel $sample_gel $sample_gel 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 3 ILE N 3 ILE H 5.103 ? ? . . 1 DNH 4 LYS N 4 LYS H -16.709 ? ? . . 1 DNH 5 GLN N 5 GLN H 22.244 ? ? . . 1 DNH 6 TYR N 6 TYR H -3.727 ? ? . . 1 DNH 7 SER N 7 SER H -15.751 ? ? . . 1 DNH 8 GLN N 8 GLN H 0.605 ? ? . . 1 DNH 10 GLU N 10 GLU H 10.165 ? ? . . 1 DNH 11 LEU N 11 LEU H -9.967 ? ? . . 1 DNH 12 LYS N 12 LYS H 3.769 ? ? . . 1 DNH 13 GLU N 13 GLU H -9.086 ? ? . . 1 DNH 14 MET N 14 MET H -3.265 ? ? . . 1 DNH 15 ALA N 15 ALA H -0.759 ? ? . . 1 DNH 20 ALA N 20 ALA H -19.472 ? ? . . 1 DNH 22 GLU N 22 GLU H -21.718 ? ? . . 1 DNH 24 PHE N 24 PHE H -4.255 ? ? . . 1 DNH 25 GLU N 25 GLU H 1.757 ? ? . . 1 DNH 26 GLU N 26 GLU H 4.173 ? ? . . 1 DNH 27 HIS N 27 HIS H -10.426 ? ? . . 1 DNH 28 LYS N 28 LYS H 7.098 ? ? . . 1 DNH 29 LYS N 29 LYS H 18.083 ? ? . . 1 DNH 33 PHE N 33 PHE H -7.785 ? ? . . 1 DNH 34 GLN N 34 GLN H -0.709 ? ? . . 1 DNH 35 GLU N 35 GLU H -9.010 ? ? . . 1 DNH 36 LEU N 36 LEU H 5.239 ? ? . . 1 DNH 37 LEU N 37 LEU H -2.035 ? ? . . 1 DNH 38 ASN N 38 ASN H 0.393 ? ? . . 1 DNH 42 SER N 42 SER H 29.683 ? ? . . 1 DNH 43 LEU N 43 LEU H -4.466 ? ? . . 1 DNH 44 LEU N 44 LEU H 2.556 ? ? . . 1 DNH 45 GLY N 45 GLY H 32.423 ? ? . . 1 DNH 46 VAL N 46 VAL H -8.747 ? ? . . 1 DNH 48 LYS N 48 LYS H -14.500 ? ? . . 1 DNH 49 GLU N 49 GLU H -5.713 ? ? . . 1 DNH 50 GLU N 50 GLU H 1.299 ? ? . . 1 DNH 51 LEU N 51 LEU H 30.349 ? ? . . 1 DNH 52 GLY N 52 GLY H 2.928 ? ? . . 1 DNH 53 ASP N 53 ASP H 15.027 ? ? . . 1 DNH 55 ILE N 55 ILE H 23.335 ? ? . . 1 DNH 60 THR N 60 THR H -9.534 ? ? . . 1 DNH 61 ASP N 61 ASP H 6.697 ? ? . . 1 DNH 63 ASN N 63 ASN H 0.949 ? ? . . 1 DNH 69 LEU N 69 LEU H 7.828 ? ? . . 1 DNH 72 SER N 72 SER H -3.258 ? ? . . 1 DNH 75 THR N 75 THR H 27.946 ? ? . . 1 DNH 76 TRP N 76 TRP H 7.641 ? ? . . 1 DNH 77 GLY N 77 GLY H -4.726 ? ? . . 1 DNH 81 TRP N 81 TRP H 1.065 ? ? . . 1 DNH 82 TYR N 82 TYR H -8.998 ? ? . . 1 DNH 84 TYR N 84 TYR H -6.593 ? ? . . 1 DNH 86 GLN N 86 GLN H -5.037 ? ? . . 1 DNH 87 LEU N 87 LEU H -6.083 ? ? . . 1 DNH 88 ASP N 88 ASP H -6.312 ? ? . . 1 DNH 90 GLU N 90 GLU H -3.267 ? ? . . 1 DNH 91 THR N 91 THR H -4.916 ? ? . . 1 DNH 92 GLN N 92 GLN H -7.68 ? ? . . 1 DNH 94 THR N 94 THR H -6.382 ? ? . . 1 DNH 95 VAL N 95 VAL H -8.037 ? ? . . 1 DNH 96 LYS N 96 LYS H -9.706 ? ? . . 1 DNH 98 LYS N 98 LYS H -7.559 ? ? . . 1 DNH 101 LYS N 101 LYS H -7.849 ? ? . . 1 DNH 102 ALA N 102 ALA H -5.086 ? ? . . 1 DNH 103 LYS N 103 LYS H -5.022 ? ? . . 1 DNH 104 LYS N 104 LYS H -6.248 ? ? . . 1 DNH 105 ALA N 105 ALA H -2.158 ? ? . . 1 DNH 106 VAL N 106 VAL H -1.972 ? ? . . 1 DNH 107 GLU N 107 GLU H 0.558 ? ? . . 1 DNH 108 GLU N 108 GLU H -3.029 ? ? . . 1 DNH 109 ASP N 109 ASP H -2.437 ? ? . . 1 DNH 110 LEU N 110 LEU H -2.077 ? ? . . 1 DNH 111 ASP N 111 ASP H -2.181 ? ? . . 1 DNH 113 ASP N 113 ASP H -1.938 ? ? . . 1 DNH 114 GLU N 114 GLU H -0.074 ? ? . . 1 DNH 115 PHE N 115 PHE H -1.73 ? ? . . 1 DNH 116 GLU N 116 GLU H -2.969 ? ? . . 1 DNH 117 GLU N 117 GLU H -2.619 ? ? . . 1 DNH 118 ILE N 118 ILE H -4.42 ? ? . . 1 DNH 119 ASP N 119 ASP H -3.975 ? ? . . 1 DNH 120 GLU N 120 GLU H -1.857 ? ? . . 1 DNH 121 ASP N 121 ASP H -1.412 ? ? . . 1 DNH 122 ASP N 122 ASP H -2.235 ? ? . . 1 DNH 123 LEU N 123 LEU H -4.06 ? ? . . 1 DNH 124 ASP N 124 ASP H -3.604 ? ? . . 1 DNH 125 LEU N 125 LEU H -3.62 ? ? . . 1 DNH 126 ASP N 126 ASP H -3.794 ? ? . . 1 DNH 127 GLU N 127 GLU H -4.756 ? ? . . 1 DNH 128 VAL N 128 VAL H -8.45 ? ? . . 1 DNH 129 GLU N 129 GLU H -8.746 ? ? . . 1 DNH 131 GLU N 131 GLU H -8.664 ? ? . . 1 DNH 133 ASP N 133 ASP H -8.35 ? ? . . 1 DNH 134 LEU N 134 LEU H -6.904 ? ? . . 1 DNH 135 GLU N 135 GLU H -5.14 ? ? . . 1 DNH 136 ALA N 136 ALA H -6.064 ? ? . . 1 DNH 137 ASP N 137 ASP H -9.546 ? ? . . 1 DNH 138 ASP N 138 ASP H -6.71 ? ? . . 1 DNH 139 PHE N 139 PHE H -4.685 ? ? . . 1 DNH 140 ASP N 140 ASP H -7.235 ? ? . . 1 DNH 141 GLU N 141 GLU H -7.838 ? ? . . 1 DNH 142 GLU N 142 GLU H -6.671 ? ? . . 1 DNH 143 ASP N 143 ASP H -7.144 ? ? . . 1 DNH 144 LEU N 144 LEU H -9.414 ? ? . . 1 DNH 145 ASP N 145 ASP H -7.446 ? ? . . 1 DNH 146 GLU N 146 GLU H -8.215 ? ? . . 1 DNH 148 ASP N 148 ASP H -5.817 ? ? . . 1 DNH 149 ASP N 149 ASP H -4.04 ? ? . . 1 DNH 150 ASP N 150 ASP H -3.279 ? ? . . 1 DNH 152 GLU N 152 GLU H -6.7 ? ? . . 1 DNH 154 GLU N 154 GLU H -9.463 ? ? . . 1 DNH 155 GLU N 155 GLU H -9.94 ? ? . . 1 DNH 156 ASP N 156 ASP H -8.473 ? ? . . 1 DNH 157 ILE N 157 ILE H -8.52 ? ? . . 1 DNH 158 ILE N 158 ILE H -8.652 ? ? . . 1 DNH 159 ASP N 159 ASP H -9.69 ? ? . . 1 DNH 160 GLU N 160 GLU H -6.859 ? ? . . 1 DNH 161 ASP N 161 ASP H -4.985 ? ? . . 1 DNH 162 ASP N 162 ASP H -4.852 ? ? . . 1 DNH 163 GLU N 163 GLU H -4.307 ? ? . . 1 DNH 164 ASP N 164 ASP H -3.636 ? ? . . 1 DNH 165 TYR N 165 TYR H -3.33 ? ? . . 1 DNH 166 ASP N 166 ASP H -4.113 ? ? . . 1 DNH 167 ASP N 167 ASP H -3.571 ? ? . . 1 DNH 169 GLU N 169 GLU H -2.011 ? ? . . 1 DNH 170 GLU N 170 GLU H -2.846 ? ? . . 1 DNH 173 LYS N 173 LYS H -2.771 ? ? . . 1 DHC 3 ILE H 2 GLY C 3.81 ? ? . . 0.48 DHC 4 LYS H 3 ILE C 0.636 ? ? . . 0.48 DHC 5 GLN H 4 LYS C -2.351 ? ? . . 0.48 DHC 6 TYR H 5 GLN C 2.143 ? ? . . 0.48 DHC 7 SER H 6 TYR C 4.178 ? ? . . 0.48 DHC 8 GLN H 7 SER C -4.288 ? ? . . 0.48 DHC 9 GLU H 8 GLN C 1.385 ? ? . . 0.48 DHC 10 GLU H 9 GLU C -3.147 ? ? . . 0.48 DHC 11 LEU H 10 GLU C 1.532 ? ? . . 0.48 DHC 12 LYS H 11 LEU C -4.92 ? ? . . 0.48 DHC 13 GLU H 12 LYS C -3.594 ? ? . . 0.48 DHC 14 MET H 13 GLU C 2.684 ? ? . . 0.48 DHC 15 ALA H 14 MET C -3.468 ? ? . . 0.48 DHC 17 VAL H 16 LEU C 4.141 ? ? . . 0.48 DHC 18 GLU H 17 VAL C -5.636 ? ? . . 0.48 DHC 19 ILE H 18 GLU C 13.989 ? ? . . 0.48 DHC 21 HIS H 20 ALA C 1.94 ? ? . . 0.48 DHC 23 LEU H 22 GLU C 1.306 ? ? . . 0.48 DHC 24 PHE H 23 LEU C 6.082 ? ? . . 0.48 DHC 25 GLU H 24 PHE C 1.17 ? ? . . 0.48 DHC 26 GLU H 25 GLU C -1.783 ? ? . . 0.48 DHC 29 LYS H 28 LYS C -3.599 ? ? . . 0.48 DHC 31 VAL H 30 PRO C 10.206 ? ? . . 0.48 DHC 33 PHE H 32 PRO C 1.708 ? ? . . 0.48 DHC 34 GLN H 33 PHE C 1.125 ? ? . . 0.48 DHC 35 GLU H 34 GLN C -8.543 ? ? . . 0.48 DHC 36 LEU H 35 GLU C -5.399 ? ? . . 0.48 DHC 37 LEU H 36 LEU C 0.709 ? ? . . 0.48 DHC 38 ASN H 37 LEU C -3.339 ? ? . . 0.48 DHC 39 GLU H 38 ASN C 0.392 ? ? . . 0.48 DHC 40 ILE H 39 GLU C -0.801 ? ? . . 0.48 DHC 42 SER H 41 ALA C -4.014 ? ? . . 0.48 DHC 43 LEU H 42 SER C -32.62 ? ? . . 0.48 DHC 46 VAL H 45 GLY C -4.269 ? ? . . 0.48 DHC 47 LYS H 46 VAL C 1.691 ? ? . . 0.48 DHC 48 LYS H 47 LYS C -3.384 ? ? . . 0.48 DHC 49 GLU H 48 LYS C -1.09 ? ? . . 0.48 DHC 52 GLY H 51 LEU C -0.46 ? ? . . 0.48 DHC 53 ASP H 52 GLY C -1.119 ? ? . . 0.48 DHC 54 ARG H 53 ASP C 1.173 ? ? . . 0.48 DHC 55 ILE H 54 ARG C -8.983 ? ? . . 0.48 DHC 65 ASP H 64 ILE C 0.443 ? ? . . 0.48 DHC 69 LEU H 68 PHE C 8.064 ? ? . . 0.48 DHC 75 THR H 74 GLN C -6.136 ? ? . . 0.48 DHC 82 TYR H 81 TRP C 7.193 ? ? . . 0.48 DHC 84 TYR H 83 PRO C 3.3 ? ? . . 0.48 DHC 85 ASP H 84 TYR C 0.448 ? ? . . 0.48 DHC 86 GLN H 85 ASP C 0.8 ? ? . . 0.48 DHC 87 LEU H 86 GLN C 2.621 ? ? . . 0.48 DHC 88 ASP H 87 LEU C 1.057 ? ? . . 0.48 DHC 90 GLU H 89 GLU C 1.371 ? ? . . 0.48 DHC 91 THR H 90 GLU C 1.574 ? ? . . 0.48 DHC 92 GLN H 91 THR C 3.179 ? ? . . 0.48 DHC 94 THR H 93 PRO C 2.259 ? ? . . 0.48 DHC 95 VAL H 94 THR C 1.098 ? ? . . 0.48 DHC 96 LYS H 95 VAL C 2.591 ? ? . . 0.48 DHC 97 ALA H 96 LYS C 1.994 ? ? . . 0.48 DHC 98 LYS H 97 ALA C 1.374 ? ? . . 0.48 DHC 100 LYS H 99 LYS C 0.591 ? ? . . 0.48 DHC 101 LYS H 100 LYS C 1.761 ? ? . . 0.48 DHC 102 ALA H 101 LYS C 1.304 ? ? . . 0.48 DHC 103 LYS H 102 ALA C 0.74 ? ? . . 0.48 DHC 104 LYS H 103 LYS C 0.795 ? ? . . 0.48 DHC 105 ALA H 104 LYS C 0.743 ? ? . . 0.48 DHC 107 GLU H 106 VAL C -0.06 ? ? . . 0.48 DHC 108 GLU H 107 GLU C 1.18 ? ? . . 0.48 DHC 111 ASP H 110 LEU C 1.195 ? ? . . 0.48 DHC 113 ASP H 112 LEU C 0.262 ? ? . . 0.48 DHC 114 GLU H 113 ASP C 0.217 ? ? . . 0.48 DHC 115 PHE H 114 GLU C 0.588 ? ? . . 0.48 DHC 116 GLU H 115 PHE C -0.262 ? ? . . 0.48 DHC 117 GLU H 116 GLU C 1.141 ? ? . . 0.48 DHC 118 ILE H 117 GLU C 0.788 ? ? . . 0.48 DHC 119 ASP H 118 ILE C 1.08 ? ? . . 0.48 DHC 120 GLU H 119 ASP C 1.071 ? ? . . 0.48 DHC 121 ASP H 120 GLU C 0.557 ? ? . . 0.48 DHC 122 ASP H 121 ASP C 1.82 ? ? . . 0.48 DHC 124 ASP H 123 LEU C 1.554 ? ? . . 0.48 DHC 125 LEU H 124 ASP C 1.386 ? ? . . 0.48 DHC 127 GLU H 126 ASP C 1.911 ? ? . . 0.48 DHC 128 VAL H 127 GLU C 1.513 ? ? . . 0.48 DHC 129 GLU H 128 VAL C 1.418 ? ? . . 0.48 DHC 131 GLU H 130 GLU C 0.819 ? ? . . 0.48 DHC 133 ASP H 132 LEU C 1.283 ? ? . . 0.48 DHC 134 LEU H 133 ASP C 2.227 ? ? . . 0.48 DHC 135 GLU H 134 LEU C 2.903 ? ? . . 0.48 DHC 136 ALA H 135 GLU C 0.758 ? ? . . 0.48 DHC 137 ASP H 136 ALA C 1.457 ? ? . . 0.48 DHC 138 ASP H 137 ASP C 2.474 ? ? . . 0.48 DHC 139 PHE H 138 ASP C 1.587 ? ? . . 0.48 DHC 141 GLU H 140 ASP C 2.514 ? ? . . 0.48 DHC 142 GLU H 141 GLU C 2.185 ? ? . . 0.48 DHC 144 LEU H 143 ASP C 2.855 ? ? . . 0.48 DHC 145 ASP H 144 LEU C 2.194 ? ? . . 0.48 DHC 146 GLU H 145 ASP C 2.864 ? ? . . 0.48 DHC 149 ASP H 148 ASP C 3.099 ? ? . . 0.48 DHC 152 GLU H 151 LEU C 2.049 ? ? . . 0.48 DHC 154 GLU H 153 ILE C 1.227 ? ? . . 0.48 DHC 156 ASP H 155 GLU C 2.255 ? ? . . 0.48 DHC 157 ILE H 156 ASP C 2.641 ? ? . . 0.48 DHC 158 ILE H 157 ILE C 0.736 ? ? . . 0.48 DHC 159 ASP H 158 ILE C 1.754 ? ? . . 0.48 DHC 161 ASP H 160 GLU C 1.52 ? ? . . 0.48 DHC 162 ASP H 161 ASP C 1.549 ? ? . . 0.48 DHC 163 GLU H 162 ASP C 2.197 ? ? . . 0.48 DHC 164 ASP H 163 GLU C 1.111 ? ? . . 0.48 DHC 165 TYR H 164 ASP C 1.253 ? ? . . 0.48 DHC 167 ASP H 166 ASP C 1.244 ? ? . . 0.48 DHC 169 GLU H 168 GLU C 0.721 ? ? . . 0.48 DHC 170 GLU H 169 GLU C 0.774 ? ? . . 0.48 DHC 173 LYS H 172 ILE C 0.845 ? ? . . 0.48 DNC 3 ILE N 2 GLY C -3.81 ? ? . . 0.49 DNC 4 LYS N 3 ILE C -0.636 ? ? . . 0.49 DNC 5 GLN N 4 LYS C 2.351 ? ? . . 0.49 DNC 6 TYR N 5 GLN C -2.143 ? ? . . 0.49 DNC 7 SER N 6 TYR C -4.178 ? ? . . 0.49 DNC 8 GLN N 7 SER C 4.288 ? ? . . 0.49 DNC 9 GLU N 8 GLN C -1.385 ? ? . . 0.49 DNC 10 GLU N 9 GLU C 2.608 ? ? . . 0.49 DNC 11 LEU N 10 GLU C -0.468 ? ? . . 0.49 DNC 12 LYS N 11 LEU C 4.333 ? ? . . 0.49 DNC 13 GLU N 12 LYS C -0.555 ? ? . . 0.49 DNC 14 MET N 13 GLU C -0.942 ? ? . . 0.49 DNC 15 ALA N 14 MET C 2.01 ? ? . . 0.49 DNC 17 VAL N 16 LEU C -0.71 ? ? . . 0.49 DNC 18 GLU N 17 VAL C -2.394 ? ? . . 0.49 DNC 19 ILE N 18 GLU C -3.041 ? ? . . 0.49 DNC 21 HIS N 20 ALA C -0.548 ? ? . . 0.49 DNC 23 LEU N 22 GLU C -0.147 ? ? . . 0.49 DNC 24 PHE N 23 LEU C 3.205 ? ? . . 0.49 DNC 25 GLU N 24 PHE C -0.215 ? ? . . 0.49 DNC 26 GLU N 25 GLU C 2.387 ? ? . . 0.49 DNC 29 LYS N 28 LYS C 1.001 ? ? . . 0.49 DNC 31 VAL N 30 PRO C -0.965 ? ? . . 0.49 DNC 33 PHE N 32 PRO C -2.659 ? ? . . 0.49 DNC 34 GLN N 33 PHE C -2.186 ? ? . . 0.49 DNC 35 GLU N 34 GLN C 8.829 ? ? . . 0.49 DNC 36 LEU N 35 GLU C 1.466 ? ? . . 0.49 DNC 37 LEU N 36 LEU C -1.331 ? ? . . 0.49 DNC 38 ASN N 37 LEU C 0.939 ? ? . . 0.49 DNC 39 GLU N 38 ASN C 0.19 ? ? . . 0.49 DNC 40 ILE N 39 GLU C 0.891 ? ? . . 0.49 DNC 42 SER N 41 ALA C -1.246 ? ? . . 0.49 DNC 43 LEU N 42 SER C 0.929 ? ? . . 0.49 DNC 46 VAL N 45 GLY C -0.399 ? ? . . 0.49 DNC 47 LYS N 46 VAL C -0.431 ? ? . . 0.49 DNC 48 LYS N 47 LYS C 0.664 ? ? . . 0.49 DNC 49 GLU N 48 LYS C 1.874 ? ? . . 0.49 DNC 52 GLY N 51 LEU C -0.82 ? ? . . 0.49 DNC 53 ASP N 52 GLY C -2.979 ? ? . . 0.49 DNC 54 ARG N 53 ASP C -0.438 ? ? . . 0.49 DNC 55 ILE N 54 ARG C 3.992 ? ? . . 0.49 DNC 65 ASP N 64 ILE C -0.048 ? ? . . 0.49 DNC 69 LEU N 68 PHE C -2.579 ? ? . . 0.49 DNC 75 THR N 74 GLN C 4.533 ? ? . . 0.49 DNC 82 TYR N 81 TRP C -2.273 ? ? . . 0.49 DNC 84 TYR N 83 PRO C -0.569 ? ? . . 0.49 DNC 85 ASP N 84 TYR C 0.326 ? ? . . 0.49 DNC 86 GLN N 85 ASP C 0.234 ? ? . . 0.49 DNC 87 LEU N 86 GLN C -0.341 ? ? . . 0.49 DNC 88 ASP N 87 LEU C 0.118 ? ? . . 0.49 DNC 90 GLU N 89 GLU C -0.012 ? ? . . 0.49 DNC 91 THR N 90 GLU C -0.266 ? ? . . 0.49 DNC 92 GLN N 91 THR C -0.315 ? ? . . 0.49 DNC 94 THR N 93 PRO C -0.692 ? ? . . 0.49 DNC 95 VAL N 94 THR C 0.344 ? ? . . 0.49 DNC 96 LYS N 95 VAL C -0.141 ? ? . . 0.49 DNC 97 ALA N 96 LYS C -0.52 ? ? . . 0.49 DNC 98 LYS N 97 ALA C 0.42 ? ? . . 0.49 DNC 100 LYS N 99 LYS C 0.709 ? ? . . 0.49 DNC 101 LYS N 100 LYS C -0.012 ? ? . . 0.49 DNC 102 ALA N 101 LYS C -0.13 ? ? . . 0.49 DNC 103 LYS N 102 ALA C 0.4 ? ? . . 0.49 DNC 104 LYS N 103 LYS C 0.165 ? ? . . 0.49 DNC 105 ALA N 104 LYS C -0.102 ? ? . . 0.49 DNC 107 GLU N 106 VAL C 0.251 ? ? . . 0.49 DNC 108 GLU N 107 GLU C -0.479 ? ? . . 0.49 DNC 111 ASP N 110 LEU C -0.036 ? ? . . 0.49 DNC 113 ASP N 112 LEU C -0.071 ? ? . . 0.49 DNC 114 GLU N 113 ASP C -0.061 ? ? . . 0.49 DNC 115 PHE N 114 GLU C 0.103 ? ? . . 0.49 DNC 116 GLU N 115 PHE C 0.112 ? ? . . 0.49 DNC 117 GLU N 116 GLU C -0.057 ? ? . . 0.49 DNC 118 ILE N 117 GLU C 0.242 ? ? . . 0.49 DNC 119 ASP N 118 ILE C -0.033 ? ? . . 0.49 DNC 120 GLU N 119 ASP C -0.128 ? ? . . 0.49 DNC 121 ASP N 120 GLU C -0.083 ? ? . . 0.49 DNC 122 ASP N 121 ASP C -0.309 ? ? . . 0.49 DNC 124 ASP N 123 LEU C -0.203 ? ? . . 0.49 DNC 125 LEU N 124 ASP C -0.065 ? ? . . 0.49 DNC 127 GLU N 126 ASP C -0.262 ? ? . . 0.49 DNC 128 VAL N 127 GLU C 0.289 ? ? . . 0.49 DNC 129 GLU N 128 VAL C 0.213 ? ? . . 0.49 DNC 131 GLU N 130 GLU C 0.059 ? ? . . 0.49 DNC 133 ASP N 132 LEU C 0.053 ? ? . . 0.49 DNC 134 LEU N 133 ASP C -0.218 ? ? . . 0.49 DNC 135 GLU N 134 LEU C -0.428 ? ? . . 0.49 DNC 136 ALA N 135 GLU C 0.316 ? ? . . 0.49 DNC 137 ASP N 136 ALA C 0.093 ? ? . . 0.49 DNC 138 ASP N 137 ASP C -0.332 ? ? . . 0.49 DNC 139 PHE N 138 ASP C 0.034 ? ? . . 0.49 DNC 141 GLU N 140 ASP C -0.212 ? ? . . 0.49 DNC 142 GLU N 141 GLU C -0.204 ? ? . . 0.49 DNC 144 LEU N 143 ASP C 0.15 ? ? . . 0.49 DNC 145 ASP N 144 LEU C -0.085 ? ? . . 0.49 DNC 146 GLU N 145 ASP C -0.094 ? ? . . 0.49 DNC 149 ASP N 148 ASP C -0.383 ? ? . . 0.49 DNC 152 GLU N 151 LEU C -0.101 ? ? . . 0.49 DNC 154 GLU N 153 ILE C 0.08 ? ? . . 0.49 DNC 156 ASP N 155 GLU C -0.14 ? ? . . 0.49 DNC 157 ILE N 156 ASP C -0.062 ? ? . . 0.49 DNC 158 ILE N 157 ILE C 0.379 ? ? . . 0.49 DNC 159 ASP N 158 ILE C 0.239 ? ? . . 0.49 DNC 161 ASP N 160 GLU C 0.043 ? ? . . 0.49 DNC 162 ASP N 161 ASP C -0.041 ? ? . . 0.49 DNC 163 GLU N 162 ASP C -0.182 ? ? . . 0.49 DNC 164 ASP N 163 GLU C 0.047 ? ? . . 0.49 DNC 165 TYR N 164 ASP C -0.04 ? ? . . 0.49 DNC 167 ASP N 166 ASP C -0.039 ? ? . . 0.49 DNC 169 GLU N 168 GLU C 0.091 ? ? . . 0.49 DNC 170 GLU N 169 GLU C -0.018 ? ? . . 0.49 DNC 173 LYS N 172 ILE C 0.054 ? ? . . 0.49 DCAHA 5 GLN CA 5 GLN HA 23.223 ? ? . . 1.1 DCAHA 39 GLU CA 39 GLU HA -21.57 ? ? . . 1.1 DCAHA 84 TYR CA 84 TYR HA 8.486 ? ? . . 1.1 DCAHA 85 ASP CA 85 ASP HA 15.748 ? ? . . 1.1 DCAHA 86 GLN CA 86 GLN HA 14.196 ? ? . . 1.1 DCAHA 87 LEU CA 87 LEU HA 19.313 ? ? . . 1.1 DCAHA 88 ASP CA 88 ASP HA 21.036 ? ? . . 1.1 DCAHA 90 GLU CA 90 GLU HA 18.549 ? ? . . 1.1 DCAHA 94 THR CA 94 THR HA 21.667 ? ? . . 1.1 DCAHA 95 VAL CA 95 VAL HA 24.439 ? ? . . 1.1 DCAHA 101 LYS CA 101 LYS HA 13.186 ? ? . . 1.1 DCAHA 102 ALA CA 102 ALA HA 10.44 ? ? . . 1.1 DCAHA 104 LYS CA 104 LYS HA 14.301 ? ? . . 1.1 DCAHA 105 ALA CA 105 ALA HA 6.692 ? ? . . 1.1 DCAHA 106 VAL CA 106 VAL HA 3.796 ? ? . . 1.1 DCAHA 107 GLU CA 107 GLU HA 4.399 ? ? . . 1.1 DCAHA 109 ASP CA 109 ASP HA 9.712 ? ? . . 1.1 DCAHA 110 LEU CA 110 LEU HA 9.097 ? ? . . 1.1 DCAHA 112 LEU CA 112 LEU HA 5.553 ? ? . . 1.1 DCAHA 113 ASP CA 113 ASP HA 8.422 ? ? . . 1.1 DCAHA 114 GLU CA 114 GLU HA 4.842 ? ? . . 1.1 DCAHA 115 PHE CA 115 PHE HA 3.559 ? ? . . 1.1 DCAHA 116 GLU CA 116 GLU HA 8.364 ? ? . . 1.1 DCAHA 117 GLU CA 117 GLU HA 10.766 ? ? . . 1.1 DCAHA 118 ILE CA 118 ILE HA 10.861 ? ? . . 1.1 DCAHA 119 ASP CA 119 ASP HA 8.706 ? ? . . 1.1 DCAHA 120 GLU CA 120 GLU HA 10.458 ? ? . . 1.1 DCAHA 121 ASP CA 121 ASP HA 8.477 ? ? . . 1.1 DCAHA 122 ASP CA 122 ASP HA 14.211 ? ? . . 1.1 DCAHA 124 ASP CA 124 ASP HA 15.52 ? ? . . 1.1 DCAHA 125 LEU CA 125 LEU HA 15.817 ? ? . . 1.1 DCAHA 126 ASP CA 126 ASP HA 17.07 ? ? . . 1.1 DCAHA 127 GLU CA 127 GLU HA 23.36 ? ? . . 1.1 DCAHA 128 VAL CA 128 VAL HA 22.86 ? ? . . 1.1 DCAHA 130 GLU CA 130 GLU HA 25.715 ? ? . . 1.1 DCAHA 132 LEU CA 132 LEU HA 23.455 ? ? . . 1.1 DCAHA 133 ASP CA 133 ASP HA 26.421 ? ? . . 1.1 DCAHA 134 LEU CA 134 LEU HA 24.908 ? ? . . 1.1 DCAHA 135 GLU CA 135 GLU HA 26.593 ? ? . . 1.1 DCAHA 136 ALA CA 136 ALA HA 17.024 ? ? . . 1.1 DCAHA 137 ASP CA 137 ASP HA 27.621 ? ? . . 1.1 DCAHA 138 ASP CA 138 ASP HA 26.284 ? ? . . 1.1 DCAHA 139 PHE CA 139 PHE HA 25.178 ? ? . . 1.1 DCAHA 140 ASP CA 140 ASP HA 21.8 ? ? . . 1.1 DCAHA 141 GLU CA 141 GLU HA 26.298 ? ? . . 1.1 DCAHA 142 GLU CA 142 GLU HA 22.83 ? ? . . 1.1 DCAHA 143 ASP CA 143 ASP HA 23.542 ? ? . . 1.1 DCAHA 144 LEU CA 144 LEU HA 24.986 ? ? . . 1.1 DCAHA 147 ASP CA 147 ASP HA 22.993 ? ? . . 1.1 DCAHA 148 ASP CA 148 ASP HA 23.521 ? ? . . 1.1 DCAHA 151 LEU CA 151 LEU HA 25.174 ? ? . . 1.1 DCAHA 153 ILE CA 153 ILE HA 26.366 ? ? . . 1.1 DCAHA 154 GLU CA 154 GLU HA 28.647 ? ? . . 1.1 DCAHA 155 GLU CA 155 GLU HA 23.21 ? ? . . 1.1 DCAHA 156 ASP CA 156 ASP HA 26.404 ? ? . . 1.1 DCAHA 158 ILE CA 158 ILE HA 26.407 ? ? . . 1.1 DCAHA 159 ASP CA 159 ASP HA 22.187 ? ? . . 1.1 DCAHA 160 GLU CA 160 GLU HA 23.265 ? ? . . 1.1 DCAHA 161 ASP CA 161 ASP HA 21.188 ? ? . . 1.1 DCAHA 162 ASP CA 162 ASP HA 18.486 ? ? . . 1.1 DCAHA 163 GLU CA 163 GLU HA 17.605 ? ? . . 1.1 DCAHA 164 ASP CA 164 ASP HA 13.88 ? ? . . 1.1 DCAHA 165 TYR CA 165 TYR HA 13.083 ? ? . . 1.1 DCAHA 166 ASP CA 166 ASP HA 14.569 ? ? . . 1.1 DCAHA 167 ASP CA 167 ASP HA 11.553 ? ? . . 1.1 DCAHA 168 GLU CA 168 GLU HA 12.759 ? ? . . 1.1 DCAHA 169 GLU CA 169 GLU HA 9.553 ? ? . . 1.1 DCAHA 172 ILE CA 172 ILE HA 7.567 ? ? . . 1.1 DCAC 5 GLN CA 5 GLN C 3.82 ? ? . . 0.47 DCAC 39 GLU CA 39 GLU C -24.16 ? ? . . 0.47 DCAC 84 TYR CA 84 TYR C 3.97 ? ? . . 0.47 DCAC 85 ASP CA 85 ASP C -0.83 ? ? . . 0.47 DCAC 86 GLN CA 86 GLN C -0.78 ? ? . . 0.47 DCAC 87 LEU CA 87 LEU C -0.39 ? ? . . 0.47 DCAC 88 ASP CA 88 ASP C 1.08 ? ? . . 0.47 DCAC 90 GLU CA 90 GLU C -0.01 ? ? . . 0.47 DCAC 94 THR CA 94 THR C -2.62 ? ? . . 0.47 DCAC 95 VAL CA 95 VAL C -0.78 ? ? . . 0.47 DCAC 101 LYS CA 101 LYS C 0.43 ? ? . . 0.47 DCAC 102 ALA CA 102 ALA C -2.87 ? ? . . 0.47 DCAC 104 LYS CA 104 LYS C 0.21 ? ? . . 0.47 DCAC 105 ALA CA 105 ALA C -1.88 ? ? . . 0.47 DCAC 106 VAL CA 106 VAL C -0.53 ? ? . . 0.47 DCAC 107 GLU CA 107 GLU C -0.32 ? ? . . 0.47 DCAC 109 ASP CA 109 ASP C -0.51 ? ? . . 0.47 DCAC 110 LEU CA 110 LEU C -1.21 ? ? . . 0.47 DCAC 112 LEU CA 112 LEU C -1.08 ? ? . . 0.47 DCAC 113 ASP CA 113 ASP C -0.96 ? ? . . 0.47 DCAC 114 GLU CA 114 GLU C -1.38 ? ? . . 0.47 DCAC 115 PHE CA 115 PHE C 0.21 ? ? . . 0.47 DCAC 116 GLU CA 116 GLU C 0.08 ? ? . . 0.47 DCAC 117 GLU CA 117 GLU C -0.08 ? ? . . 0.47 DCAC 118 ILE CA 118 ILE C -0.79 ? ? . . 0.47 DCAC 119 ASP CA 119 ASP C -0.91 ? ? . . 0.47 DCAC 120 GLU CA 120 GLU C -0.29 ? ? . . 0.47 DCAC 121 ASP CA 121 ASP C -1.15 ? ? . . 0.47 DCAC 122 ASP CA 122 ASP C -1.11 ? ? . . 0.47 DCAC 124 ASP CA 124 ASP C -0.68 ? ? . . 0.47 DCAC 125 LEU CA 125 LEU C -0.88 ? ? . . 0.47 DCAC 126 ASP CA 126 ASP C -1.98 ? ? . . 0.47 DCAC 127 GLU CA 127 GLU C -0.42 ? ? . . 0.47 DCAC 128 VAL CA 128 VAL C -1.56 ? ? . . 0.47 DCAC 130 GLU CA 130 GLU C -0.73 ? ? . . 0.47 DCAC 132 LEU CA 132 LEU C -0.49 ? ? . . 0.47 DCAC 133 ASP CA 133 ASP C -0.34 ? ? . . 0.47 DCAC 134 LEU CA 134 LEU C -0.73 ? ? . . 0.47 DCAC 135 GLU CA 135 GLU C -1.09 ? ? . . 0.47 DCAC 136 ALA CA 136 ALA C -0.84 ? ? . . 0.47 DCAC 137 ASP CA 137 ASP C -2 ? ? . . 0.47 DCAC 138 ASP CA 138 ASP C -1.57 ? ? . . 0.47 DCAC 139 PHE CA 139 PHE C -0.95 ? ? . . 0.47 DCAC 140 ASP CA 140 ASP C -0.95 ? ? . . 0.47 DCAC 141 GLU CA 141 GLU C -0.46 ? ? . . 0.47 DCAC 142 GLU CA 142 GLU C -0.32 ? ? . . 0.47 DCAC 143 ASP CA 143 ASP C -0.75 ? ? . . 0.47 DCAC 144 LEU CA 144 LEU C -0.17 ? ? . . 0.47 DCAC 147 ASP CA 147 ASP C -1.16 ? ? . . 0.47 DCAC 148 ASP CA 148 ASP C -1.63 ? ? . . 0.47 DCAC 151 LEU CA 151 LEU C -2.76 ? ? . . 0.47 DCAC 153 ILE CA 153 ILE C -2.58 ? ? . . 0.47 DCAC 154 GLU CA 154 GLU C -0.82 ? ? . . 0.47 DCAC 155 GLU CA 155 GLU C -1.26 ? ? . . 0.47 DCAC 156 ASP CA 156 ASP C -1.29 ? ? . . 0.47 DCAC 158 ILE CA 158 ILE C -1.09 ? ? . . 0.47 DCAC 159 ASP CA 159 ASP C -1.13 ? ? . . 0.47 DCAC 160 GLU CA 160 GLU C -1.1 ? ? . . 0.47 DCAC 161 ASP CA 161 ASP C -0.96 ? ? . . 0.47 DCAC 162 ASP CA 162 ASP C -2.72 ? ? . . 0.47 DCAC 163 GLU CA 163 GLU C -1.37 ? ? . . 0.47 DCAC 164 ASP CA 164 ASP C -0.28 ? ? . . 0.47 DCAC 165 TYR CA 165 TYR C -1.62 ? ? . . 0.47 DCAC 166 ASP CA 166 ASP C -0.6 ? ? . . 0.47 DCAC 167 ASP CA 167 ASP C -0.78 ? ? . . 0.47 DCAC 168 GLU CA 168 GLU C 0.23 ? ? . . 0.47 DCAC 169 GLU CA 169 GLU C -0.78 ? ? . . 0.47 DCAC 172 ILE CA 172 ILE C -0.51 ? ? . . 0.47 stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_