data_16103 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments for murine FAIM-CTD ; _BMRB_accession_number 16103 _BMRB_flat_file_name bmr16103.str _Entry_type original _Submission_date 2009-01-01 _Accession_date 2009-01-01 _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 Hemond Michael . . 2 Wagner Gerhard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 459 "13C chemical shifts" 364 "15N chemical shifts" 96 "residual dipolar couplings" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-04-22 original author . stop_ _Original_release_date 2009-04-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Fas Apoptosis Inhibitory Molecule contains a novel beta sandwich in contact with a partially ordered domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19168072 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hemond Michael . . 2 Rothstein Thomas L. . 3 Wagner Gerhard . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 386 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1024 _Page_last 1037 _Year 2009 _Details . loop_ _Keyword apoptosis Fas stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'FAIM-CTD monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'FAIM-CTD monomer' $FAIM-CTD 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_FAIM-CTD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FAIM-CTD _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function APOPTOSIS stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; GPLGSENRSKTTSTWVLRLD GEDLRVVLEKDTMDVWCNGQ KMETAGEFVDDGTETHFSVG NHDCYIKAVSSGKRKEGIIH TLIVDNREIPELTQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 86 GLY 2 87 PRO 3 88 LEU 4 89 GLY 5 90 SER 6 91 GLU 7 92 ASN 8 93 ARG 9 94 SER 10 95 LYS 11 96 THR 12 97 THR 13 98 SER 14 99 THR 15 100 TRP 16 101 VAL 17 102 LEU 18 103 ARG 19 104 LEU 20 105 ASP 21 106 GLY 22 107 GLU 23 108 ASP 24 109 LEU 25 110 ARG 26 111 VAL 27 112 VAL 28 113 LEU 29 114 GLU 30 115 LYS 31 116 ASP 32 117 THR 33 118 MET 34 119 ASP 35 120 VAL 36 121 TRP 37 122 CYS 38 123 ASN 39 124 GLY 40 125 GLN 41 126 LYS 42 127 MET 43 128 GLU 44 129 THR 45 130 ALA 46 131 GLY 47 132 GLU 48 133 PHE 49 134 VAL 50 135 ASP 51 136 ASP 52 137 GLY 53 138 THR 54 139 GLU 55 140 THR 56 141 HIS 57 142 PHE 58 143 SER 59 144 VAL 60 145 GLY 61 146 ASN 62 147 HIS 63 148 ASP 64 149 CYS 65 150 TYR 66 151 ILE 67 152 LYS 68 153 ALA 69 154 VAL 70 155 SER 71 156 SER 72 157 GLY 73 158 LYS 74 159 ARG 75 160 LYS 76 161 GLU 77 162 GLY 78 163 ILE 79 164 ILE 80 165 HIS 81 166 THR 82 167 LEU 83 168 ILE 84 169 VAL 85 170 ASP 86 171 ASN 87 172 ARG 88 173 GLU 89 174 ILE 90 175 PRO 91 176 GLU 92 177 LEU 93 178 THR 94 179 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2KD2 "Nmr Structure Of Faim-Ctd" 100.00 94 100.00 100.00 1.08e-61 DBJ BAB24225 "unnamed protein product [Mus musculus]" 94.68 179 97.75 97.75 5.78e-55 GB AAD23879 "Fas-apoptosis inhibitory molecule [Mus musculus]" 94.68 179 98.88 98.88 3.63e-56 GB AAH79662 "Fas apoptotic inhibitory molecule [Mus musculus]" 94.68 179 98.88 98.88 3.63e-56 GB EDL20994 "Fas apoptotic inhibitory molecule, isoform CRA_a [Mus musculus]" 94.68 201 98.88 98.88 8.17e-56 GB EDL20995 "Fas apoptotic inhibitory molecule, isoform CRA_b [Mus musculus]" 94.68 179 98.88 98.88 3.63e-56 REF NP_001116323 "fas apoptotic inhibitory molecule 1 Faim-L [Mus musculus]" 94.68 201 98.88 98.88 8.17e-56 REF NP_035940 "fas apoptotic inhibitory molecule 1 Faim-S [Mus musculus]" 94.68 179 98.88 98.88 3.63e-56 SP Q9WUD8 "RecName: Full=Fas apoptotic inhibitory molecule 1" 94.68 179 98.88 98.88 3.63e-56 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FAIM-CTD Mouse 10090 Eukaryota Metazoa Mus musculus 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 $FAIM-CTD 'recombinant technology' . Escherichia coli . pGEX 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $FAIM-CTD . mM 0.25 0.5 '[U-99% 13C; U-99% 15N]' 'sodium chloride' 10 mM . . 'natural abundance' TRIS 10 mM . . 'natural abundance' DTT 5 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type 'filamentous virus' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FAIM-CTD 0.25 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 10 mM 'natural abundance' TRIS 10 mM 'natural abundance' DTT 5 mM 'natural abundance' 'Pf1 filamentous phage' 0.6% w/v 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FAIM-CTD 1.8 mM '[U-99% 13C]' 'sodium chloride' 10 mM 'natural abundance' TRIS 10 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FAIM-CTD 0.5 mM '[U-10% 13C]' 'sodium chloride' 10 mM 'natural abundance' TRIS 10 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $FAIM-CTD . mM 0.25 0.9 '[U-99% 15N]' 'sodium chloride' 10 mM . . 'natural abundance' TRIS 10 mM . . 'natural abundance' DTT 5 mM . . 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FAIM-CTD 1.4 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' TRIS 10 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version '2.4 Rev 2006.095.11.35' 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 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_5 save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_5 save_ save_3D_C(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_6 save_ save_3D_HCCH-TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_CCH-COSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CCH-COSY' _Sample_label $sample_3 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' 10 . mM pH 7.3 . pH pressure 1.0 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'separate tube (no insert) not similar to the experimental sample tube' parallel 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 HN(CA)CO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D C(CO)NH' '3D H(CCO)NH' '2D 1H-13C HSQC' '3D 1H-13C NOESY' '3D HCCH-TOCSY' '2D CCH-COSY' stop_ loop_ _Sample_label $sample_1 $sample_5 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'FAIM-CTD 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 94 9 SER H H 8.475 0.000 1 2 94 9 SER CA C 58.531 0.028 1 3 94 9 SER N N 117.432 0.000 1 4 95 10 LYS H H 8.527 0.004 1 5 95 10 LYS C C 174.594 0.000 1 6 95 10 LYS CA C 56.603 0.030 1 7 95 10 LYS N N 123.104 0.052 1 8 96 11 THR H H 8.245 0.190 1 9 96 11 THR C C 174.393 0.007 1 10 96 11 THR CA C 62.149 0.049 1 11 96 11 THR CB C 69.183 0.000 1 12 96 11 THR CG2 C 21.592 0.000 1 13 96 11 THR N N 113.245 0.274 1 14 97 12 THR H H 7.769 0.013 1 15 97 12 THR HA H 5.583 0.013 1 16 97 12 THR HB H 3.979 0.013 1 17 97 12 THR HG2 H 1.069 0.009 1 18 97 12 THR C C 174.726 0.114 1 19 97 12 THR CA C 59.602 0.324 1 20 97 12 THR CB C 72.805 0.553 1 21 97 12 THR CG2 C 21.698 0.234 1 22 97 12 THR N N 113.440 0.187 1 23 98 13 SER H H 8.593 0.006 1 24 98 13 SER HA H 4.448 0.012 1 25 98 13 SER HB2 H 3.075 0.011 2 26 98 13 SER HB3 H 2.749 0.009 2 27 98 13 SER C C 171.426 0.099 1 28 98 13 SER CA C 59.056 0.242 1 29 98 13 SER CB C 67.839 0.581 1 30 98 13 SER N N 119.042 0.137 1 31 99 14 THR H H 8.155 0.011 1 32 99 14 THR HA H 5.383 0.011 1 33 99 14 THR HB H 3.664 0.009 1 34 99 14 THR HG2 H 1.064 0.010 1 35 99 14 THR C C 171.565 0.023 1 36 99 14 THR CA C 61.291 0.092 1 37 99 14 THR CB C 71.654 0.354 1 38 99 14 THR CG2 C 21.450 0.216 1 39 99 14 THR N N 118.204 0.043 1 40 100 15 TRP H H 9.637 0.007 1 41 100 15 TRP HA H 4.807 0.008 1 42 100 15 TRP HB2 H 2.895 0.011 2 43 100 15 TRP HB3 H 2.895 0.011 2 44 100 15 TRP HD1 H 7.087 0.013 1 45 100 15 TRP HE1 H 10.364 0.006 1 46 100 15 TRP HE3 H 7.504 0.008 1 47 100 15 TRP HH2 H 6.678 0.015 1 48 100 15 TRP HZ2 H 7.169 0.010 1 49 100 15 TRP HZ3 H 6.713 0.015 1 50 100 15 TRP C C 174.399 0.024 1 51 100 15 TRP CA C 58.302 0.127 1 52 100 15 TRP CB C 34.810 0.132 1 53 100 15 TRP CD1 C 128.518 0.056 1 54 100 15 TRP CE3 C 121.706 0.000 1 55 100 15 TRP CG C 112.661 0.093 1 56 100 15 TRP CH2 C 122.716 0.041 1 57 100 15 TRP CZ2 C 113.020 0.125 1 58 100 15 TRP CZ3 C 121.041 0.052 1 59 100 15 TRP N N 125.132 0.053 1 60 100 15 TRP NE1 N 129.807 0.058 1 61 101 16 VAL H H 8.863 0.006 1 62 101 16 VAL HA H 5.267 0.010 1 63 101 16 VAL HB H 1.990 0.014 1 64 101 16 VAL HG1 H 0.925 0.009 2 65 101 16 VAL HG2 H 0.893 0.000 2 66 101 16 VAL C C 174.955 0.021 1 67 101 16 VAL CA C 60.653 0.092 1 68 101 16 VAL CB C 34.284 0.218 1 69 101 16 VAL CG1 C 21.405 0.157 2 70 101 16 VAL CG2 C 20.766 0.000 2 71 101 16 VAL N N 119.527 0.039 1 72 102 17 LEU H H 8.961 0.005 1 73 102 17 LEU HA H 4.729 0.008 1 74 102 17 LEU HB2 H 1.825 0.013 2 75 102 17 LEU HB3 H 1.726 0.018 2 76 102 17 LEU HD1 H 0.761 0.008 1 77 102 17 LEU HD2 H 0.812 0.009 1 78 102 17 LEU HG H 1.513 0.009 1 79 102 17 LEU C C 173.559 0.025 1 80 102 17 LEU CA C 55.144 0.128 1 81 102 17 LEU CB C 42.948 0.166 1 82 102 17 LEU CD1 C 26.343 0.575 1 83 102 17 LEU CD2 C 27.611 0.063 1 84 102 17 LEU CG C 27.778 0.311 1 85 102 17 LEU N N 124.280 0.098 1 86 103 18 ARG H H 8.305 0.005 1 87 103 18 ARG HA H 5.139 0.007 1 88 103 18 ARG HB2 H 1.632 0.009 2 89 103 18 ARG HB3 H 1.632 0.009 2 90 103 18 ARG HD2 H 3.073 0.009 2 91 103 18 ARG HD3 H 3.010 0.008 2 92 103 18 ARG HG2 H 1.445 0.007 2 93 103 18 ARG HG3 H 1.351 0.008 2 94 103 18 ARG C C 175.347 0.021 1 95 103 18 ARG CA C 54.793 0.111 1 96 103 18 ARG CB C 31.347 0.156 1 97 103 18 ARG CD C 42.960 0.122 1 98 103 18 ARG CG C 26.994 0.096 1 99 103 18 ARG N N 122.020 0.050 1 100 104 19 LEU H H 8.676 0.009 1 101 104 19 LEU HA H 4.482 0.012 1 102 104 19 LEU HB2 H 1.259 0.014 2 103 104 19 LEU HB3 H 1.181 0.013 2 104 104 19 LEU HD1 H 0.282 0.012 1 105 104 19 LEU HD2 H 0.361 0.009 1 106 104 19 LEU HG H 1.041 0.012 1 107 104 19 LEU C C 175.957 0.013 1 108 104 19 LEU CA C 53.581 0.197 1 109 104 19 LEU CB C 45.697 0.220 1 110 104 19 LEU CD1 C 24.162 0.241 1 111 104 19 LEU CD2 C 23.763 0.198 1 112 104 19 LEU CG C 26.353 0.137 1 113 104 19 LEU N N 126.378 0.063 1 114 105 20 ASP H H 9.390 0.004 1 115 105 20 ASP HA H 4.287 0.007 1 116 105 20 ASP HB2 H 2.953 0.009 2 117 105 20 ASP HB3 H 2.827 0.011 2 118 105 20 ASP C C 175.947 0.027 1 119 105 20 ASP CA C 55.263 0.131 1 120 105 20 ASP CB C 39.239 0.155 1 121 105 20 ASP N N 125.208 0.071 1 122 106 21 GLY H H 8.563 0.014 1 123 106 21 GLY HA2 H 4.126 0.010 2 124 106 21 GLY HA3 H 3.509 0.009 2 125 106 21 GLY C C 173.164 0.005 1 126 106 21 GLY CA C 45.499 0.218 1 127 106 21 GLY N N 103.331 0.114 1 128 107 22 GLU H H 7.713 0.004 1 129 107 22 GLU HA H 4.634 0.010 1 130 107 22 GLU HB2 H 1.841 0.007 2 131 107 22 GLU HB3 H 1.841 0.007 2 132 107 22 GLU HG2 H 2.248 0.004 2 133 107 22 GLU HG3 H 2.248 0.004 2 134 107 22 GLU C C 174.800 0.027 1 135 107 22 GLU CA C 54.329 0.023 1 136 107 22 GLU CB C 32.832 0.000 1 137 107 22 GLU CG C 35.631 0.151 1 138 107 22 GLU N N 119.470 0.048 1 139 108 23 ASP H H 8.632 0.008 1 140 108 23 ASP HA H 4.872 0.006 1 141 108 23 ASP HB2 H 2.537 0.008 2 142 108 23 ASP HB3 H 2.537 0.008 2 143 108 23 ASP C C 175.533 0.027 1 144 108 23 ASP CA C 55.180 0.165 1 145 108 23 ASP CB C 41.504 0.281 1 146 108 23 ASP N N 122.815 0.039 1 147 109 24 LEU H H 9.248 0.006 1 148 109 24 LEU HA H 4.836 0.010 1 149 109 24 LEU HB2 H 1.553 0.012 2 150 109 24 LEU HB3 H 1.507 0.002 2 151 109 24 LEU HD1 H 0.841 0.007 1 152 109 24 LEU HD2 H 0.774 0.020 1 153 109 24 LEU HG H 1.028 0.012 1 154 109 24 LEU C C 174.322 0.022 1 155 109 24 LEU CA C 54.473 0.185 1 156 109 24 LEU CB C 44.718 0.175 1 157 109 24 LEU CD1 C 25.314 0.309 1 158 109 24 LEU CD2 C 25.115 0.308 1 159 109 24 LEU CG C 27.514 0.300 1 160 109 24 LEU N N 125.550 0.059 1 161 110 25 ARG H H 8.503 0.005 1 162 110 25 ARG HA H 5.228 0.009 1 163 110 25 ARG HB2 H 1.914 0.008 2 164 110 25 ARG HB3 H 1.759 0.005 2 165 110 25 ARG HD2 H 3.160 0.002 2 166 110 25 ARG HD3 H 3.128 0.000 2 167 110 25 ARG HG2 H 1.474 0.006 2 168 110 25 ARG HG3 H 1.365 0.006 2 169 110 25 ARG C C 175.174 0.023 1 170 110 25 ARG CA C 54.745 0.195 1 171 110 25 ARG CB C 31.701 0.214 1 172 110 25 ARG CD C 43.028 0.089 1 173 110 25 ARG CG C 28.219 0.089 1 174 110 25 ARG N N 125.424 0.097 1 175 111 26 VAL H H 9.692 0.004 1 176 111 26 VAL HA H 5.091 0.008 1 177 111 26 VAL HB H 2.300 0.010 1 178 111 26 VAL HG1 H 0.943 0.016 2 179 111 26 VAL HG2 H 0.881 0.011 2 180 111 26 VAL C C 174.446 0.010 1 181 111 26 VAL CA C 61.055 0.104 1 182 111 26 VAL CB C 33.780 0.162 1 183 111 26 VAL CG1 C 21.147 0.090 2 184 111 26 VAL CG2 C 21.242 0.049 2 185 111 26 VAL N N 130.649 0.084 1 186 112 27 VAL H H 9.401 0.005 1 187 112 27 VAL HA H 5.188 0.010 1 188 112 27 VAL HB H 1.971 0.008 1 189 112 27 VAL HG1 H 0.834 0.009 1 190 112 27 VAL HG2 H 0.931 0.010 1 191 112 27 VAL C C 174.214 0.032 1 192 112 27 VAL CA C 60.722 0.087 1 193 112 27 VAL CB C 36.082 0.212 1 194 112 27 VAL CG1 C 21.215 0.000 1 195 112 27 VAL CG2 C 20.549 0.078 1 196 112 27 VAL N N 127.416 0.092 1 197 113 28 LEU H H 9.265 0.010 1 198 113 28 LEU HA H 5.337 0.010 1 199 113 28 LEU HB2 H 1.913 0.014 2 200 113 28 LEU HB3 H 1.491 0.008 2 201 113 28 LEU HD1 H 0.802 0.011 1 202 113 28 LEU HD2 H 0.567 0.009 1 203 113 28 LEU HG H 1.025 0.012 1 204 113 28 LEU C C 175.915 0.027 1 205 113 28 LEU CA C 52.599 0.205 1 206 113 28 LEU CB C 47.495 0.188 1 207 113 28 LEU CD1 C 22.897 0.223 1 208 113 28 LEU CD2 C 27.381 0.252 1 209 113 28 LEU CG C 27.257 0.256 1 210 113 28 LEU N N 127.527 0.081 1 211 114 29 GLU H H 8.968 0.007 1 212 114 29 GLU HA H 4.701 0.010 1 213 114 29 GLU HB2 H 2.376 0.009 2 214 114 29 GLU HB3 H 2.183 0.008 2 215 114 29 GLU HG2 H 2.349 0.005 2 216 114 29 GLU HG3 H 2.217 0.007 2 217 114 29 GLU C C 176.715 0.010 1 218 114 29 GLU CA C 55.342 0.143 1 219 114 29 GLU CB C 30.005 0.155 1 220 114 29 GLU CG C 36.840 0.075 1 221 114 29 GLU N N 127.374 0.064 1 222 115 30 LYS H H 8.243 0.013 1 223 115 30 LYS HA H 3.711 0.007 1 224 115 30 LYS HB2 H 1.832 0.007 2 225 115 30 LYS HB3 H 1.673 0.005 2 226 115 30 LYS HD2 H 1.626 0.007 2 227 115 30 LYS HD3 H 1.564 0.007 2 228 115 30 LYS HE2 H 2.774 0.006 2 229 115 30 LYS HE3 H 2.744 0.007 2 230 115 30 LYS HG2 H 1.184 0.006 2 231 115 30 LYS HG3 H 0.904 0.004 2 232 115 30 LYS C C 177.137 0.009 1 233 115 30 LYS CA C 60.118 0.130 1 234 115 30 LYS CB C 32.656 0.206 1 235 115 30 LYS CD C 29.227 0.064 1 236 115 30 LYS CE C 42.063 0.178 1 237 115 30 LYS CG C 26.820 0.092 1 238 115 30 LYS N N 124.225 0.091 1 239 116 31 ASP H H 9.200 0.007 1 240 116 31 ASP HA H 4.444 0.009 1 241 116 31 ASP HB2 H 2.730 0.005 2 242 116 31 ASP HB3 H 2.730 0.005 2 243 116 31 ASP C C 177.774 0.031 1 244 116 31 ASP CA C 56.703 0.124 1 245 116 31 ASP CB C 40.236 0.229 1 246 116 31 ASP N N 115.955 0.072 1 247 117 32 THR H H 7.352 0.009 1 248 117 32 THR HA H 4.266 0.007 1 249 117 32 THR HB H 4.286 0.010 1 250 117 32 THR HG2 H 1.176 0.008 1 251 117 32 THR C C 175.320 0.034 1 252 117 32 THR CA C 61.171 0.092 1 253 117 32 THR CB C 70.221 0.041 1 254 117 32 THR CG2 C 22.039 0.047 1 255 117 32 THR N N 106.440 0.093 1 256 118 33 MET H H 8.216 0.007 1 257 118 33 MET HA H 4.184 0.011 1 258 118 33 MET HB2 H 2.279 0.028 2 259 118 33 MET HB3 H 2.219 0.004 2 260 118 33 MET HE H 1.880 0.007 1 261 118 33 MET HG2 H 2.719 0.008 2 262 118 33 MET HG3 H 2.382 0.011 2 263 118 33 MET C C 174.952 0.030 1 264 118 33 MET CA C 55.195 0.118 1 265 118 33 MET CB C 25.900 0.202 1 266 118 33 MET CE C 15.712 0.110 1 267 118 33 MET CG C 32.359 0.297 1 268 118 33 MET N N 115.956 0.048 1 269 119 34 ASP H H 7.509 0.008 1 270 119 34 ASP HA H 4.486 0.007 1 271 119 34 ASP HB2 H 2.528 0.009 2 272 119 34 ASP HB3 H 1.961 0.010 2 273 119 34 ASP C C 174.375 0.026 1 274 119 34 ASP CA C 54.745 0.101 1 275 119 34 ASP CB C 42.865 0.222 1 276 119 34 ASP N N 118.500 0.074 1 277 120 35 VAL H H 8.473 0.007 1 278 120 35 VAL HA H 4.709 0.011 1 279 120 35 VAL HB H 1.031 0.010 1 280 120 35 VAL HG1 H -0.166 0.008 1 281 120 35 VAL HG2 H 0.555 0.009 1 282 120 35 VAL C C 173.900 0.017 1 283 120 35 VAL CA C 60.736 0.099 1 284 120 35 VAL CB C 34.662 0.157 1 285 120 35 VAL CG1 C 22.095 0.235 1 286 120 35 VAL CG2 C 20.560 0.206 1 287 120 35 VAL N N 121.116 0.076 1 288 121 36 TRP H H 9.404 0.007 1 289 121 36 TRP HA H 5.174 0.011 1 290 121 36 TRP HB2 H 3.032 0.011 2 291 121 36 TRP HB3 H 2.784 0.006 2 292 121 36 TRP HD1 H 6.841 0.008 1 293 121 36 TRP HE1 H 10.439 0.002 1 294 121 36 TRP HE3 H 7.163 0.012 1 295 121 36 TRP HH2 H 7.204 0.011 1 296 121 36 TRP HZ2 H 7.467 0.010 1 297 121 36 TRP HZ3 H 6.994 0.010 1 298 121 36 TRP C C 176.480 0.030 1 299 121 36 TRP CA C 55.070 0.127 1 300 121 36 TRP CB C 32.179 0.162 1 301 121 36 TRP CD1 C 126.038 0.015 1 302 121 36 TRP CE2 C 138.891 0.000 1 303 121 36 TRP CE3 C 120.293 0.068 1 304 121 36 TRP CG C 112.059 0.038 1 305 121 36 TRP CH2 C 124.663 0.069 1 306 121 36 TRP CZ2 C 114.207 0.145 1 307 121 36 TRP CZ3 C 122.320 0.139 1 308 121 36 TRP N N 126.924 0.123 1 309 121 36 TRP NE1 N 130.433 0.039 1 310 122 37 CYS H H 9.230 0.007 1 311 122 37 CYS HA H 5.417 0.011 1 312 122 37 CYS HB2 H 3.013 0.009 2 313 122 37 CYS HB3 H 2.778 0.013 2 314 122 37 CYS C C 175.346 0.056 1 315 122 37 CYS CA C 57.083 0.161 1 316 122 37 CYS CB C 28.713 0.251 1 317 122 37 CYS N N 120.375 0.059 1 318 123 38 ASN H H 9.817 0.006 1 319 123 38 ASN HA H 4.637 0.012 1 320 123 38 ASN HB2 H 2.979 0.010 2 321 123 38 ASN HB3 H 3.348 0.010 2 322 123 38 ASN HD21 H 7.387 0.005 2 323 123 38 ASN HD22 H 7.919 0.004 2 324 123 38 ASN C C 175.526 0.000 1 325 123 38 ASN CA C 54.023 0.104 1 326 123 38 ASN CB C 36.581 0.183 1 327 123 38 ASN N N 129.408 0.072 1 328 123 38 ASN ND2 N 112.072 0.091 1 329 124 39 GLY H H 9.092 0.008 1 330 124 39 GLY HA2 H 4.241 0.022 2 331 124 39 GLY HA3 H 3.705 0.008 2 332 124 39 GLY C C 173.405 0.007 1 333 124 39 GLY CA C 45.595 0.235 1 334 124 39 GLY N N 102.752 0.075 1 335 125 40 GLN H H 8.006 0.008 1 336 125 40 GLN HA H 4.736 0.011 1 337 125 40 GLN HB2 H 2.175 0.004 2 338 125 40 GLN HB3 H 2.070 0.005 2 339 125 40 GLN HE21 H 6.936 0.005 2 340 125 40 GLN HE22 H 7.592 0.005 2 341 125 40 GLN HG2 H 2.365 0.005 2 342 125 40 GLN HG3 H 2.365 0.005 2 343 125 40 GLN C C 174.477 0.014 1 344 125 40 GLN CA C 53.747 0.118 1 345 125 40 GLN CB C 30.413 0.246 1 346 125 40 GLN CG C 33.510 0.133 1 347 125 40 GLN N N 120.627 0.087 1 348 125 40 GLN NE2 N 112.341 0.116 1 349 126 41 LYS H H 8.757 0.005 1 350 126 41 LYS HA H 3.464 0.010 1 351 126 41 LYS HB2 H 1.317 0.019 2 352 126 41 LYS HB3 H 0.604 0.010 2 353 126 41 LYS HD2 H 1.274 0.009 2 354 126 41 LYS HD3 H 1.225 0.004 2 355 126 41 LYS HE2 H 2.694 0.006 2 356 126 41 LYS HE3 H 2.537 0.008 2 357 126 41 LYS HG2 H 0.164 0.009 2 358 126 41 LYS HG3 H 0.834 0.009 2 359 126 41 LYS C C 176.870 0.019 1 360 126 41 LYS CA C 57.136 0.357 1 361 126 41 LYS CB C 31.669 0.181 1 362 126 41 LYS CD C 28.528 0.115 1 363 126 41 LYS CE C 42.136 0.189 1 364 126 41 LYS CG C 25.049 0.347 1 365 126 41 LYS N N 129.107 0.045 1 366 127 42 MET H H 8.682 0.005 1 367 127 42 MET HA H 4.712 0.006 1 368 127 42 MET HB2 H 2.270 0.009 2 369 127 42 MET HB3 H 2.018 0.015 2 370 127 42 MET HE H 2.200 0.008 1 371 127 42 MET HG2 H 1.666 0.007 2 372 127 42 MET HG3 H 1.354 0.005 2 373 127 42 MET C C 176.816 0.015 1 374 127 42 MET CA C 52.958 0.114 1 375 127 42 MET CB C 33.023 0.096 1 376 127 42 MET CE C 18.354 0.070 1 377 127 42 MET CG C 32.779 0.063 1 378 127 42 MET N N 126.569 0.048 1 379 128 43 GLU H H 8.734 0.006 1 380 128 43 GLU HA H 4.419 0.005 1 381 128 43 GLU HB2 H 1.987 0.012 2 382 128 43 GLU HB3 H 2.058 0.006 2 383 128 43 GLU HG2 H 2.339 0.007 2 384 128 43 GLU HG3 H 2.243 0.007 2 385 128 43 GLU C C 176.531 0.031 1 386 128 43 GLU CA C 56.475 0.142 1 387 128 43 GLU CB C 29.604 0.258 1 388 128 43 GLU CG C 36.145 0.135 1 389 128 43 GLU N N 123.734 0.071 1 390 129 44 THR H H 8.263 0.005 1 391 129 44 THR HA H 5.385 0.015 1 392 129 44 THR HB H 4.184 0.008 1 393 129 44 THR HG2 H 0.892 0.008 1 394 129 44 THR C C 174.205 0.017 1 395 129 44 THR CA C 59.160 0.154 1 396 129 44 THR CB C 72.419 0.444 1 397 129 44 THR CG2 C 21.296 0.111 1 398 129 44 THR N N 115.081 0.047 1 399 130 45 ALA H H 8.727 0.006 1 400 130 45 ALA HA H 4.749 0.016 1 401 130 45 ALA HB H 1.385 0.007 1 402 130 45 ALA C C 177.017 0.024 1 403 130 45 ALA CA C 51.645 0.110 1 404 130 45 ALA CB C 21.364 0.166 1 405 130 45 ALA N N 123.243 0.076 1 406 131 46 GLY H H 8.818 0.007 1 407 131 46 GLY HA2 H 4.941 0.021 2 408 131 46 GLY HA3 H 3.690 0.012 2 409 131 46 GLY C C 173.528 0.022 1 410 131 46 GLY CA C 45.060 0.252 1 411 131 46 GLY N N 112.392 0.090 1 412 132 47 GLU H H 8.746 0.008 1 413 132 47 GLU HA H 4.584 0.007 1 414 132 47 GLU HB2 H 1.805 0.009 2 415 132 47 GLU HB3 H 1.990 0.005 2 416 132 47 GLU HG2 H 2.076 0.006 2 417 132 47 GLU HG3 H 2.076 0.006 2 418 132 47 GLU C C 175.223 0.000 1 419 132 47 GLU CA C 55.008 0.074 1 420 132 47 GLU CB C 32.939 0.137 1 421 132 47 GLU CG C 35.453 0.085 1 422 132 47 GLU N N 122.107 0.068 1 423 133 48 PHE H H 8.920 0.008 1 424 133 48 PHE HA H 4.822 0.008 1 425 133 48 PHE HB2 H 3.186 0.010 2 426 133 48 PHE HB3 H 2.986 0.009 2 427 133 48 PHE HD1 H 7.328 0.012 3 428 133 48 PHE HD2 H 7.328 0.012 3 429 133 48 PHE C C 175.499 0.036 1 430 133 48 PHE CA C 58.320 0.215 1 431 133 48 PHE CB C 39.175 0.264 1 432 133 48 PHE CG C 139.400 0.017 1 433 133 48 PHE N N 124.006 0.057 1 434 134 49 VAL H H 8.161 0.004 1 435 134 49 VAL HA H 4.492 0.014 1 436 134 49 VAL HB H 2.180 0.011 1 437 134 49 VAL HG1 H 0.811 0.013 1 438 134 49 VAL HG2 H 0.721 0.013 1 439 134 49 VAL C C 176.241 0.045 1 440 134 49 VAL CA C 60.328 0.107 1 441 134 49 VAL CB C 34.542 0.241 1 442 134 49 VAL CG1 C 21.652 0.307 1 443 134 49 VAL CG2 C 19.663 0.216 1 444 134 49 VAL N N 120.063 0.038 1 445 135 50 ASP H H 8.596 0.007 1 446 135 50 ASP HA H 4.278 0.009 1 447 135 50 ASP HB2 H 2.676 0.000 2 448 135 50 ASP HB3 H 2.644 0.000 2 449 135 50 ASP C C 176.567 0.013 1 450 135 50 ASP CA C 57.149 0.198 1 451 135 50 ASP CB C 40.477 0.350 1 452 135 50 ASP N N 122.137 0.063 1 453 136 51 ASP H H 8.328 0.007 1 454 136 51 ASP HA H 4.656 0.016 1 455 136 51 ASP HB2 H 2.707 0.011 2 456 136 51 ASP HB3 H 2.888 0.018 2 457 136 51 ASP C C 175.798 0.012 1 458 136 51 ASP CA C 53.458 0.231 1 459 136 51 ASP CB C 40.306 0.392 1 460 136 51 ASP N N 116.158 0.049 1 461 137 52 GLY H H 7.653 0.008 1 462 137 52 GLY HA2 H 4.685 0.018 2 463 137 52 GLY HA3 H 4.069 0.012 2 464 137 52 GLY C C 173.149 0.021 1 465 137 52 GLY CA C 45.860 0.118 1 466 137 52 GLY N N 107.634 0.091 1 467 138 53 THR H H 8.445 0.006 1 468 138 53 THR HA H 4.996 0.013 1 469 138 53 THR HB H 4.117 0.008 1 470 138 53 THR HG2 H 1.083 0.008 1 471 138 53 THR C C 174.163 0.017 1 472 138 53 THR CA C 60.974 0.250 1 473 138 53 THR CB C 72.266 0.343 1 474 138 53 THR CG2 C 21.967 0.230 1 475 138 53 THR N N 114.976 0.040 1 476 139 54 GLU H H 8.917 0.006 1 477 139 54 GLU HA H 5.205 0.008 1 478 139 54 GLU HB2 H 1.958 0.008 2 479 139 54 GLU HB3 H 1.446 0.008 2 480 139 54 GLU HG2 H 2.257 0.007 2 481 139 54 GLU HG3 H 1.989 0.010 2 482 139 54 GLU C C 175.700 0.020 1 483 139 54 GLU CA C 54.731 0.123 1 484 139 54 GLU CB C 33.250 0.120 1 485 139 54 GLU CG C 36.359 0.099 1 486 139 54 GLU N N 121.295 0.050 1 487 140 55 THR H H 9.190 0.005 1 488 140 55 THR HA H 4.744 0.012 1 489 140 55 THR HB H 3.968 0.010 1 490 140 55 THR HG2 H 1.185 0.013 1 491 140 55 THR C C 174.537 0.008 1 492 140 55 THR CA C 62.678 0.185 1 493 140 55 THR CB C 69.744 0.468 1 494 140 55 THR CG2 C 21.266 0.416 1 495 140 55 THR N N 122.419 0.055 1 496 141 56 HIS H H 9.395 0.007 1 497 141 56 HIS HA H 5.204 0.009 1 498 141 56 HIS HB2 H 3.360 0.015 2 499 141 56 HIS HB3 H 3.279 0.017 2 500 141 56 HIS HD2 H 6.842 0.011 1 501 141 56 HIS HE1 H 7.892 0.022 1 502 141 56 HIS C C 174.675 0.058 1 503 141 56 HIS CA C 55.557 0.117 1 504 141 56 HIS CB C 31.279 0.228 1 505 141 56 HIS CD2 C 118.351 0.198 1 506 141 56 HIS CE1 C 136.496 0.051 1 507 141 56 HIS N N 125.732 0.082 1 508 141 56 HIS ND1 N 184.527 0.000 1 509 141 56 HIS NE2 N 176.107 0.030 1 510 142 57 PHE H H 8.790 0.009 1 511 142 57 PHE HA H 4.918 0.010 1 512 142 57 PHE HB2 H 3.236 0.012 2 513 142 57 PHE HB3 H 2.945 0.011 2 514 142 57 PHE HD1 H 6.801 0.010 3 515 142 57 PHE HD2 H 6.801 0.010 3 516 142 57 PHE HZ H 6.645 0.015 4 517 142 57 PHE C C 172.293 0.021 1 518 142 57 PHE CA C 56.366 0.187 1 519 142 57 PHE CB C 39.962 0.170 1 520 142 57 PHE CZ C 129.155 0.000 1 521 142 57 PHE N N 117.009 0.055 1 522 143 58 SER H H 8.890 0.007 1 523 143 58 SER HA H 5.286 0.011 1 524 143 58 SER HB2 H 3.848 0.009 2 525 143 58 SER HB3 H 3.686 0.010 2 526 143 58 SER C C 173.716 0.016 1 527 143 58 SER CA C 57.517 0.151 1 528 143 58 SER CB C 65.448 0.297 1 529 143 58 SER N N 115.269 0.029 1 530 144 59 VAL H H 7.737 0.012 1 531 144 59 VAL HA H 4.220 0.006 1 532 144 59 VAL HB H 1.778 0.009 1 533 144 59 VAL HG1 H 1.030 0.035 2 534 144 59 VAL HG2 H 0.923 0.033 2 535 144 59 VAL C C 176.234 0.016 1 536 144 59 VAL CA C 61.741 0.359 1 537 144 59 VAL CB C 33.711 0.116 1 538 144 59 VAL CG1 C 21.655 0.051 2 539 144 59 VAL CG2 C 21.024 0.122 2 540 144 59 VAL N N 123.186 0.052 1 541 145 60 GLY H H 8.945 0.006 1 542 145 60 GLY HA2 H 4.027 0.006 2 543 145 60 GLY HA3 H 3.692 0.007 2 544 145 60 GLY C C 175.182 0.003 1 545 145 60 GLY CA C 47.141 0.294 1 546 145 60 GLY N N 116.908 0.045 1 547 146 61 ASN H H 8.929 0.005 1 548 146 61 ASN HA H 4.718 0.012 1 549 146 61 ASN HB2 H 2.759 0.011 2 550 146 61 ASN HB3 H 2.519 0.009 2 551 146 61 ASN HD21 H 6.756 0.008 2 552 146 61 ASN HD22 H 7.432 0.006 2 553 146 61 ASN C C 174.706 0.007 1 554 146 61 ASN CA C 52.802 0.110 1 555 146 61 ASN CB C 37.917 0.265 1 556 146 61 ASN N N 123.976 0.062 1 557 146 61 ASN ND2 N 111.966 0.106 1 558 147 62 HIS H H 8.400 0.013 1 559 147 62 HIS HA H 4.762 0.005 1 560 147 62 HIS HB2 H 3.374 0.011 2 561 147 62 HIS HB3 H 2.774 0.011 2 562 147 62 HIS HD2 H 7.431 0.012 1 563 147 62 HIS HE1 H 8.556 0.013 1 564 147 62 HIS C C 173.871 0.035 1 565 147 62 HIS CA C 55.374 0.122 1 566 147 62 HIS CB C 28.655 0.206 1 567 147 62 HIS CD2 C 122.060 0.012 1 568 147 62 HIS CE1 C 136.085 0.041 1 569 147 62 HIS CG C 131.125 0.079 1 570 147 62 HIS N N 118.620 0.054 1 571 147 62 HIS ND1 N 183.318 0.000 1 572 147 62 HIS NE2 N 177.685 0.110 1 573 148 63 ASP H H 8.734 0.005 1 574 148 63 ASP HA H 4.785 0.008 1 575 148 63 ASP HB2 H 2.814 0.013 2 576 148 63 ASP HB3 H 2.695 0.014 2 577 148 63 ASP C C 175.269 0.034 1 578 148 63 ASP CA C 54.390 0.108 1 579 148 63 ASP CB C 42.105 0.198 1 580 148 63 ASP N N 125.336 0.071 1 581 149 64 CYS H H 8.225 0.008 1 582 149 64 CYS HA H 5.118 0.009 1 583 149 64 CYS HB2 H 1.573 0.009 2 584 149 64 CYS HB3 H 1.134 0.009 2 585 149 64 CYS C C 173.740 0.012 1 586 149 64 CYS CA C 55.423 0.134 1 587 149 64 CYS CB C 29.972 0.213 1 588 149 64 CYS N N 124.476 0.095 1 589 150 65 TYR H H 8.916 0.009 1 590 150 65 TYR HA H 5.121 0.015 1 591 150 65 TYR HB2 H 1.971 0.016 2 592 150 65 TYR HB3 H 1.683 0.015 2 593 150 65 TYR HD1 H 6.311 0.011 3 594 150 65 TYR HD2 H 6.311 0.011 3 595 150 65 TYR HE1 H 6.566 0.012 3 596 150 65 TYR HE2 H 6.566 0.012 3 597 150 65 TYR C C 172.821 0.023 1 598 150 65 TYR CA C 56.347 0.138 1 599 150 65 TYR CB C 38.901 0.151 1 600 150 65 TYR CD1 C 132.825 0.029 3 601 150 65 TYR CE1 C 118.111 0.102 3 602 150 65 TYR CG C 128.946 0.020 1 603 150 65 TYR CZ C 156.913 0.000 1 604 150 65 TYR N N 115.313 0.073 1 605 151 66 ILE H H 8.423 0.008 1 606 151 66 ILE HA H 5.000 0.011 1 607 151 66 ILE HB H 1.631 0.014 1 608 151 66 ILE HD1 H 0.630 0.009 1 609 151 66 ILE HG12 H 1.401 0.005 2 610 151 66 ILE HG13 H 0.868 0.009 2 611 151 66 ILE HG2 H 0.952 0.009 1 612 151 66 ILE C C 176.225 0.012 1 613 151 66 ILE CA C 57.798 0.120 1 614 151 66 ILE CB C 39.863 0.220 1 615 151 66 ILE CD1 C 14.055 0.248 1 616 151 66 ILE CG1 C 28.237 0.126 1 617 151 66 ILE CG2 C 18.252 0.276 1 618 151 66 ILE N N 118.575 0.063 1 619 152 67 LYS H H 9.480 0.006 1 620 152 67 LYS HA H 5.091 0.008 1 621 152 67 LYS HB2 H 2.010 0.005 2 622 152 67 LYS HB3 H 1.571 0.007 2 623 152 67 LYS HD2 H 1.757 0.008 2 624 152 67 LYS HD3 H 1.640 0.001 2 625 152 67 LYS HE2 H 2.854 0.009 2 626 152 67 LYS HE3 H 2.799 0.004 2 627 152 67 LYS HG2 H 1.387 0.010 2 628 152 67 LYS HG3 H 1.369 0.002 2 629 152 67 LYS C C 174.079 0.025 1 630 152 67 LYS CA C 54.728 0.094 1 631 152 67 LYS CB C 35.256 0.143 1 632 152 67 LYS CD C 29.682 0.271 1 633 152 67 LYS CE C 41.772 0.112 1 634 152 67 LYS CG C 25.260 0.176 1 635 152 67 LYS N N 132.311 0.078 1 636 153 68 ALA H H 8.844 0.005 1 637 153 68 ALA HA H 5.039 0.013 1 638 153 68 ALA HB H 1.243 0.009 1 639 153 68 ALA C C 176.587 0.016 1 640 153 68 ALA CA C 50.484 0.097 1 641 153 68 ALA CB C 20.570 0.288 1 642 153 68 ALA N N 129.958 0.045 1 643 154 69 VAL H H 8.461 0.007 1 644 154 69 VAL HA H 4.558 0.012 1 645 154 69 VAL HB H 2.052 0.015 1 646 154 69 VAL HG1 H 0.945 0.009 2 647 154 69 VAL HG2 H 0.886 0.008 2 648 154 69 VAL C C 175.331 0.022 1 649 154 69 VAL CA C 60.758 0.152 1 650 154 69 VAL CB C 34.743 0.091 1 651 154 69 VAL CG1 C 21.626 0.271 2 652 154 69 VAL CG2 C 21.047 0.382 2 653 154 69 VAL N N 121.496 0.077 1 654 155 70 SER H H 8.695 0.005 1 655 155 70 SER HA H 4.646 0.010 1 656 155 70 SER HB2 H 3.877 0.023 2 657 155 70 SER HB3 H 3.791 0.008 2 658 155 70 SER C C 174.690 0.009 1 659 155 70 SER CA C 58.065 0.101 1 660 155 70 SER CB C 64.062 0.216 1 661 155 70 SER N N 119.763 0.054 1 662 156 71 SER H H 8.360 0.008 1 663 156 71 SER HA H 4.430 0.016 1 664 156 71 SER HB2 H 3.878 0.015 2 665 156 71 SER HB3 H 3.730 0.009 2 666 156 71 SER CA C 58.491 0.102 1 667 156 71 SER CB C 64.061 0.256 1 668 156 71 SER N N 118.577 0.073 1 669 157 72 GLY H H 8.542 0.004 1 670 157 72 GLY HA2 H 4.002 0.000 2 671 157 72 GLY HA3 H 4.002 0.000 2 672 157 72 GLY CA C 45.565 0.047 1 673 157 72 GLY N N 111.540 0.068 1 674 158 73 LYS H H 8.369 0.012 1 675 158 73 LYS CA C 56.720 0.021 1 676 158 73 LYS CB C 32.915 0.000 1 677 158 73 LYS CD C 29.220 0.000 1 678 158 73 LYS CE C 42.423 0.000 1 679 158 73 LYS N N 120.293 0.063 1 680 159 74 ARG H H 8.181 0.009 1 681 159 74 ARG CA C 56.148 0.038 1 682 159 74 ARG CD C 42.898 0.000 1 683 159 74 ARG N N 119.343 0.059 1 684 160 75 LYS H H 8.443 0.012 1 685 160 75 LYS HA H 4.067 0.007 1 686 160 75 LYS HB2 H 1.860 0.006 2 687 160 75 LYS HB3 H 1.860 0.006 2 688 160 75 LYS HD2 H 1.870 0.015 2 689 160 75 LYS HD3 H 1.677 0.008 2 690 160 75 LYS HE2 H 2.987 0.009 2 691 160 75 LYS HE3 H 2.987 0.009 2 692 160 75 LYS HG2 H 1.436 0.005 2 693 160 75 LYS HG3 H 1.391 0.002 2 694 160 75 LYS C C 176.868 0.002 1 695 160 75 LYS CA C 57.711 0.257 1 696 160 75 LYS CB C 31.777 0.213 1 697 160 75 LYS CD C 29.245 0.314 1 698 160 75 LYS CE C 42.134 0.308 1 699 160 75 LYS CG C 24.979 0.343 1 700 160 75 LYS N N 120.467 0.059 1 701 161 76 GLU H H 8.693 0.011 1 702 161 76 GLU HA H 4.290 0.003 1 703 161 76 GLU C C 176.844 0.031 1 704 161 76 GLU CA C 57.294 0.010 1 705 161 76 GLU CB C 29.794 0.120 1 706 161 76 GLU CG C 36.595 0.000 1 707 161 76 GLU N N 118.767 0.066 1 708 162 77 GLY H H 8.168 0.006 1 709 162 77 GLY HA2 H 4.010 0.015 2 710 162 77 GLY HA3 H 3.963 0.012 2 711 162 77 GLY C C 173.512 0.006 1 712 162 77 GLY CA C 45.362 0.174 1 713 162 77 GLY N N 108.621 0.066 1 714 163 78 ILE H H 7.954 0.006 1 715 163 78 ILE HA H 4.323 0.010 1 716 163 78 ILE HB H 1.630 0.008 1 717 163 78 ILE HD1 H 0.792 0.008 1 718 163 78 ILE HG12 H 0.988 0.006 2 719 163 78 ILE HG13 H 1.450 0.008 2 720 163 78 ILE HG2 H 0.437 0.007 1 721 163 78 ILE C C 175.402 0.002 1 722 163 78 ILE CA C 60.632 0.133 1 723 163 78 ILE CB C 39.759 0.337 1 724 163 78 ILE CD1 C 12.883 0.299 1 725 163 78 ILE CG1 C 27.699 0.187 1 726 163 78 ILE CG2 C 17.505 0.312 1 727 163 78 ILE N N 121.604 0.051 1 728 164 79 ILE H H 8.514 0.007 1 729 164 79 ILE HA H 4.341 0.007 1 730 164 79 ILE HB H 1.750 0.009 1 731 164 79 ILE HD1 H 0.848 0.021 1 732 164 79 ILE HG12 H 1.113 0.009 2 733 164 79 ILE HG13 H 1.480 0.006 2 734 164 79 ILE HG2 H 0.891 0.011 1 735 164 79 ILE C C 175.172 0.020 1 736 164 79 ILE CA C 60.027 0.134 1 737 164 79 ILE CB C 40.153 0.193 1 738 164 79 ILE CD1 C 13.220 0.204 1 739 164 79 ILE CG1 C 27.298 0.131 1 740 164 79 ILE CG2 C 17.592 0.313 1 741 164 79 ILE N N 127.137 0.053 1 742 165 80 HIS H H 8.492 0.009 1 743 165 80 HIS HA H 5.676 0.017 1 744 165 80 HIS HB2 H 3.016 0.012 2 745 165 80 HIS HB3 H 2.882 0.014 2 746 165 80 HIS HD2 H 6.650 0.017 1 747 165 80 HIS HE1 H 7.619 0.010 1 748 165 80 HIS C C 175.502 0.021 1 749 165 80 HIS CA C 57.043 0.090 1 750 165 80 HIS CB C 32.741 0.197 1 751 165 80 HIS CD2 C 116.121 0.000 1 752 165 80 HIS CE1 C 137.736 0.081 1 753 165 80 HIS N N 125.422 0.058 1 754 166 81 THR H H 9.080 0.005 1 755 166 81 THR HA H 4.999 0.010 1 756 166 81 THR HB H 3.944 0.010 1 757 166 81 THR HG2 H 1.171 0.007 1 758 166 81 THR C C 171.877 0.001 1 759 166 81 THR CA C 59.924 0.169 1 760 166 81 THR CB C 72.243 0.419 1 761 166 81 THR CG2 C 21.933 0.253 1 762 166 81 THR N N 117.682 0.052 1 763 167 82 LEU H H 8.062 0.006 1 764 167 82 LEU HA H 4.350 0.007 1 765 167 82 LEU HB2 H 0.380 0.014 2 766 167 82 LEU HB3 H -1.062 0.012 2 767 167 82 LEU HD1 H 0.248 0.009 1 768 167 82 LEU HD2 H 0.135 0.016 1 769 167 82 LEU HG H 0.744 0.008 1 770 167 82 LEU C C 172.705 0.019 1 771 167 82 LEU CA C 53.553 0.148 1 772 167 82 LEU CB C 39.768 0.298 1 773 167 82 LEU CD1 C 23.173 0.221 1 774 167 82 LEU CD2 C 26.409 0.229 1 775 167 82 LEU CG C 27.002 0.164 1 776 167 82 LEU N N 125.369 0.067 1 777 168 83 ILE H H 8.657 0.007 1 778 168 83 ILE HA H 4.476 0.014 1 779 168 83 ILE HB H 0.317 0.021 1 780 168 83 ILE HD1 H 0.481 0.009 1 781 168 83 ILE HG12 H 0.871 0.010 2 782 168 83 ILE HG13 H 0.763 0.006 2 783 168 83 ILE HG2 H 0.391 0.010 1 784 168 83 ILE C C 175.159 0.023 1 785 168 83 ILE CA C 58.529 0.056 1 786 168 83 ILE CB C 37.410 0.147 1 787 168 83 ILE CD1 C 11.944 0.190 1 788 168 83 ILE CG1 C 28.136 0.161 1 789 168 83 ILE CG2 C 17.921 0.376 1 790 168 83 ILE N N 128.042 0.083 1 791 169 84 VAL H H 8.464 0.006 1 792 169 84 VAL HA H 4.284 0.010 1 793 169 84 VAL HB H 1.668 0.010 1 794 169 84 VAL HG1 H 0.694 0.011 1 795 169 84 VAL HG2 H 0.615 0.008 1 796 169 84 VAL C C 176.138 0.021 1 797 169 84 VAL CA C 61.029 0.171 1 798 169 84 VAL CB C 34.714 0.145 1 799 169 84 VAL CG1 C 20.458 0.255 1 800 169 84 VAL CG2 C 20.385 0.180 1 801 169 84 VAL N N 124.644 0.089 1 802 170 85 ASP H H 9.158 0.008 1 803 170 85 ASP HA H 4.362 0.008 1 804 170 85 ASP HB2 H 2.805 0.008 2 805 170 85 ASP HB3 H 2.903 0.014 2 806 170 85 ASP C C 175.489 0.014 1 807 170 85 ASP CA C 55.868 0.084 1 808 170 85 ASP CB C 38.927 0.064 1 809 170 85 ASP N N 129.061 0.057 1 810 171 86 ASN H H 8.811 0.007 1 811 171 86 ASN HA H 4.053 0.008 1 812 171 86 ASN HB2 H 3.035 0.013 2 813 171 86 ASN HB3 H 2.985 0.012 2 814 171 86 ASN HD21 H 6.934 0.004 2 815 171 86 ASN HD22 H 7.551 0.005 2 816 171 86 ASN C C 173.802 0.009 1 817 171 86 ASN CA C 55.173 0.216 1 818 171 86 ASN CB C 38.150 0.222 1 819 171 86 ASN N N 108.418 0.029 1 820 171 86 ASN ND2 N 112.972 0.090 1 821 172 87 ARG H H 7.914 0.005 1 822 172 87 ARG HA H 4.597 0.006 1 823 172 87 ARG HB2 H 1.793 0.010 2 824 172 87 ARG HB3 H 1.793 0.010 2 825 172 87 ARG HD2 H 3.247 0.006 2 826 172 87 ARG HD3 H 3.214 0.009 2 827 172 87 ARG HG2 H 1.668 0.006 2 828 172 87 ARG HG3 H 1.597 0.005 2 829 172 87 ARG C C 174.025 0.029 1 830 172 87 ARG CA C 54.846 0.145 1 831 172 87 ARG CB C 32.697 0.233 1 832 172 87 ARG CD C 43.554 0.185 1 833 172 87 ARG CG C 27.309 0.303 1 834 172 87 ARG N N 120.988 0.044 1 835 173 88 GLU H H 8.534 0.007 1 836 173 88 GLU HA H 4.560 0.007 1 837 173 88 GLU HB2 H 1.841 0.006 2 838 173 88 GLU HB3 H 1.841 0.006 2 839 173 88 GLU HG2 H 2.152 0.006 2 840 173 88 GLU HG3 H 1.980 0.055 2 841 173 88 GLU C C 176.187 0.027 1 842 173 88 GLU CA C 56.044 0.273 1 843 173 88 GLU CB C 30.329 0.241 1 844 173 88 GLU CG C 36.721 0.127 1 845 173 88 GLU N N 123.982 0.070 1 846 174 89 ILE H H 8.897 0.009 1 847 174 89 ILE HA H 4.666 0.004 1 848 174 89 ILE HB H 1.955 0.009 1 849 174 89 ILE HD1 H 0.667 0.006 1 850 174 89 ILE HG12 H 1.610 0.007 2 851 174 89 ILE HG13 H 1.031 0.010 2 852 174 89 ILE HG2 H 1.181 0.008 1 853 174 89 ILE C C 174.110 0.000 1 854 174 89 ILE CA C 55.255 0.130 1 855 174 89 ILE CB C 37.851 0.180 1 856 174 89 ILE CD1 C 9.408 0.265 1 857 174 89 ILE CG1 C 26.509 0.110 1 858 174 89 ILE CG2 C 17.322 0.340 1 859 174 89 ILE N N 130.008 0.057 1 860 175 90 PRO HA H 4.713 0.010 1 861 175 90 PRO HB2 H 2.394 0.011 2 862 175 90 PRO HB3 H 2.027 0.009 2 863 175 90 PRO HD2 H 3.998 0.012 2 864 175 90 PRO HD3 H 3.910 0.012 2 865 175 90 PRO HG2 H 2.239 0.008 2 866 175 90 PRO HG3 H 2.108 0.009 2 867 175 90 PRO C C 176.956 0.025 1 868 175 90 PRO CA C 63.159 0.138 1 869 175 90 PRO CB C 32.428 0.195 1 870 175 90 PRO CD C 51.047 0.281 1 871 175 90 PRO CG C 27.618 0.182 1 872 176 91 GLU H H 8.778 0.008 1 873 176 91 GLU HA H 3.910 0.010 1 874 176 91 GLU HB2 H 1.949 0.009 2 875 176 91 GLU HB3 H 1.760 0.012 2 876 176 91 GLU HG2 H 1.946 0.006 2 877 176 91 GLU HG3 H 1.760 0.006 2 878 176 91 GLU C C 176.426 0.013 1 879 176 91 GLU CA C 56.738 0.313 1 880 176 91 GLU CB C 30.540 0.186 1 881 176 91 GLU CG C 35.992 0.149 1 882 176 91 GLU N N 124.561 0.063 1 883 177 92 LEU H H 8.630 0.008 1 884 177 92 LEU HA H 4.419 0.011 1 885 177 92 LEU HB2 H 1.598 0.013 2 886 177 92 LEU HB3 H 1.424 0.026 2 887 177 92 LEU HD1 H 0.921 0.007 1 888 177 92 LEU HD2 H 0.863 0.019 1 889 177 92 LEU HG H 1.487 0.002 1 890 177 92 LEU C C 177.162 0.011 1 891 177 92 LEU CA C 55.350 0.120 1 892 177 92 LEU CB C 42.390 0.191 1 893 177 92 LEU CD1 C 25.102 0.141 1 894 177 92 LEU CD2 C 24.101 0.328 1 895 177 92 LEU CG C 27.463 0.130 1 896 177 92 LEU N N 126.683 0.045 1 897 178 93 THR H H 8.375 0.008 1 898 178 93 THR HA H 4.359 0.015 1 899 178 93 THR HB H 4.246 0.013 1 900 178 93 THR HG2 H 1.163 0.011 1 901 178 93 THR C C 173.589 0.010 1 902 178 93 THR CA C 61.621 0.131 1 903 178 93 THR CB C 69.724 0.048 1 904 178 93 THR CG2 C 21.286 0.181 1 905 178 93 THR N N 119.699 0.056 1 906 179 94 GLN H H 7.922 0.013 1 907 179 94 GLN HA H 4.174 0.008 1 908 179 94 GLN HB2 H 1.900 0.008 2 909 179 94 GLN HB3 H 2.079 0.010 2 910 179 94 GLN HE21 H 6.783 0.005 2 911 179 94 GLN HE22 H 7.547 0.004 2 912 179 94 GLN HG2 H 2.240 0.007 2 913 179 94 GLN HG3 H 2.240 0.007 2 914 179 94 GLN C C 180.309 0.000 1 915 179 94 GLN CA C 57.213 0.110 1 916 179 94 GLN CB C 30.610 0.204 1 917 179 94 GLN CG C 34.264 0.186 1 918 179 94 GLN N N 127.258 0.048 1 919 179 94 GLN NE2 N 112.068 0.139 1 stop_ save_ save_HN_RDC _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_2 $sample_1 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 DHN 12 THR N 12 THR H 7.650 ? ? . . 0.8 DHN 13 SER N 13 SER H 15.064 ? ? . . 0.8 DHN 14 THR N 14 THR H 16.714 ? ? . . 0.8 DHN 15 TRP N 15 TRP H 9.294 ? ? . . 0.8 DHN 16 VAL N 16 VAL H 9.468 ? ? . . 0.8 DHN 18 ARG N 18 ARG H -2.976 ? ? . . 0.8 DHN 19 LEU N 19 LEU H -12.396 ? ? . . 0.8 DHN 22 GLU N 22 GLU H -15.080 ? ? . . 0.8 DHN 23 ASP N 23 ASP H -9.436 ? ? . . 0.8 DHN 24 LEU N 24 LEU H -3.136 ? ? . . 0.8 DHN 25 ARG N 25 ARG H 8.372 ? ? . . 0.8 DHN 26 VAL N 26 VAL H 4.942 ? ? . . 0.8 DHN 28 LEU N 28 LEU H 9.350 ? ? . . 0.8 DHN 29 GLU N 29 GLU H 17.988 ? ? . . 0.8 DHN 30 LYS N 30 LYS H -1.704 ? ? . . 0.8 DHN 31 ASP N 31 ASP H -13.724 ? ? . . 0.8 DHN 32 THR N 32 THR H -12.760 ? ? . . 0.8 DHN 33 MET N 33 MET H 10.252 ? ? . . 0.8 DHN 34 ASP N 34 ASP H 13.168 ? ? . . 0.8 DHN 35 VAL N 35 VAL H 15.372 ? ? . . 0.8 DHN 36 TRP N 36 TRP H 17.958 ? ? . . 0.8 DHN 37 CYS N 37 CYS H 4.956 ? ? . . 0.8 DHN 38 ASN N 38 ASN H 11.452 ? ? . . 0.8 DHN 40 GLN N 40 GLN H -9.108 ? ? . . 0.8 DHN 41 LYS N 41 LYS H -4.832 ? ? . . 0.8 DHN 43 GLU N 43 GLU H 10.382 ? ? . . 0.8 DHN 44 THR N 44 THR H -7.636 ? ? . . 0.8 DHN 45 ALA N 45 ALA H -6.942 ? ? . . 0.8 DHN 47 GLU N 47 GLU H -1.138 ? ? . . 0.8 DHN 49 VAL N 49 VAL H 1.900 ? ? . . 0.8 DHN 50 ASP N 50 ASP H 5.542 ? ? . . 0.8 DHN 51 ASP N 51 ASP H 7.508 ? ? . . 0.8 DHN 52 GLY N 52 GLY H 4.812 ? ? . . 0.8 DHN 53 THR N 53 THR H 3.152 ? ? . . 0.8 DHN 54 GLU N 54 GLU H -3.002 ? ? . . 0.8 DHN 55 THR N 55 THR H 3.436 ? ? . . 0.8 DHN 56 HIS N 56 HIS H -6.900 ? ? . . 0.8 DHN 57 PHE N 57 PHE H -7.538 ? ? . . 0.8 DHN 58 SER N 58 SER H -4.918 ? ? . . 0.8 DHN 59 VAL N 59 VAL H -11.866 ? ? . . 0.8 DHN 60 GLY N 60 GLY H -9.494 ? ? . . 0.8 DHN 63 ASP N 63 ASP H -9.248 ? ? . . 0.8 DHN 64 CYS N 64 CYS H 1.528 ? ? . . 0.8 DHN 65 TYR N 65 TYR H -2.036 ? ? . . 0.8 DHN 66 ILE N 66 ILE H .006 ? ? . . 0.8 DHN 67 LYS N 67 LYS H -9.060 ? ? . . 0.8 DHN 68 ALA N 68 ALA H 1.382 ? ? . . 0.8 DHN 69 VAL N 69 VAL H -10.268 ? ? . . 0.8 DHN 70 SER N 70 SER H -4.526 ? ? . . 0.8 DHN 76 GLU N 76 GLU H -.764 ? ? . . 0.8 DHN 77 GLY N 77 GLY H -4.278 ? ? . . 0.8 DHN 78 ILE N 78 ILE H -10.268 ? ? . . 0.8 DHN 79 ILE N 79 ILE H -14.770 ? ? . . 0.8 DHN 80 HIS N 80 HIS H -2.874 ? ? . . 0.8 DHN 81 THR N 81 THR H -8.942 ? ? . . 0.8 DHN 82 LEU N 82 LEU H .390 ? ? . . 0.8 DHN 83 ILE N 83 ILE H -6.628 ? ? . . 0.8 DHN 84 VAL N 84 VAL H 2.266 ? ? . . 0.8 DHN 85 ASP N 85 ASP H -2.874 ? ? . . 0.8 DHN 86 ASN N 86 ASN H -7.346 ? ? . . 0.8 DHN 87 ARG N 87 ARG H 2.552 ? ? . . 0.8 DHN 88 GLU N 88 GLU H -6.998 ? ? . . 0.8 DHN 89 ILE N 89 ILE H -7.664 ? ? . . 0.8 DHN 91 GLU N 91 GLU H 1.784 ? ? . . 0.8 DHN 92 LEU N 92 LEU H 6.110 ? ? . . 0.8 DHN 93 THR N 93 THR H -3.840 ? ? . . 0.8 DHN 94 GLN N 94 GLN H 1.804 ? ? . . 0.8 stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 499.9547527 _Text_data_format . _Text_data . save_