data_18494 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of the -Helical Membrane Protein TM0026 from Thermotoga maritima. ; _BMRB_accession_number 18494 _BMRB_flat_file_name bmr18494.str _Entry_type original _Submission_date 2012-05-30 _Accession_date 2012-05-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone 1H-, 13C- and 15N-NMR assignment of the -Helical Membrane Protein TM0026 from Thermotoga maritima.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kroncke Brett . . 2 Columbus Linda . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 59 "13C chemical shifts" 171 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-24 update BMRB 'update entry citation' 2013-01-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone 1H, 13C and 15N resonance assignments of the -helical membrane protein TM0026 from Thermotoga maritima.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23011877 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kroncke Brett M. . 2 Columbus Linda . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 203 _Page_last 206 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TM0026 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TM0026 monomer' $TM0026 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_TM0026 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TM0026 _Molecular_mass 9576.3 _Mol_thiol_state 'not present' loop_ _Biological_function Unknown stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; MGSDKIHHHHHHMFTKAVLS IFSWALVLELIVLFYYLWRG LRPVEFYLNLGLLGLTVPFL VFLVVREKKKRREEDDGKDR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . MET 2 . GLY 3 . SER 4 . ASP 5 . LYS 6 . ILE 7 . HIS 8 . HIS 9 . HIS 10 . HIS 11 . HIS 12 . HIS 13 . MET 14 2 PHE 15 3 THR 16 4 LYS 17 5 ALA 18 6 VAL 19 7 LEU 20 8 SER 21 9 ILE 22 10 PHE 23 11 SER 24 12 TRP 25 13 ALA 26 14 LEU 27 15 VAL 28 16 LEU 29 17 GLU 30 18 LEU 31 19 ILE 32 20 VAL 33 21 LEU 34 22 PHE 35 23 TYR 36 24 TYR 37 25 LEU 38 26 TRP 39 27 ARG 40 28 GLY 41 29 LEU 42 30 ARG 43 31 PRO 44 32 VAL 45 33 GLU 46 34 PHE 47 35 TYR 48 36 LEU 49 37 ASN 50 38 LEU 51 39 GLY 52 40 LEU 53 41 LEU 54 42 GLY 55 43 LEU 56 44 THR 57 45 VAL 58 46 PRO 59 47 PHE 60 48 LEU 61 49 VAL 62 50 PHE 63 51 LEU 64 52 VAL 65 53 VAL 66 54 ARG 67 55 GLU 68 56 LYS 69 57 LYS 70 58 LYS 71 59 ARG 72 60 ARG 73 61 GLU 74 62 GLU 75 63 ASP 76 64 ASP 77 65 GLY 78 66 LYS 79 67 ASP 80 68 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-16 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 GB AAD35120 "hypothetical protein TM_0026 [Thermotoga maritima MSB8]" 85.00 68 100.00 100.00 9.96e-39 GB ABQ46915 "hypothetical protein Tpet_0897 [Thermotoga petrophila RKU-1]" 85.00 68 97.06 100.00 2.00e-38 GB ACB09270 "conserved hypothetical protein [Thermotoga sp. RQ2]" 85.00 68 100.00 100.00 9.96e-39 GB ADA66753 "conserved hypothetical protein [Thermotoga naphthophila RKU-10]" 85.00 68 98.53 98.53 4.04e-38 GB AGL48949 "hypothetical protein Tmari_0023 [Thermotoga maritima MSB8]" 85.00 68 100.00 100.00 9.96e-39 REF NP_227842 "hypothetical protein TM0026 [Thermotoga maritima MSB8]" 85.00 68 100.00 100.00 9.96e-39 REF WP_004082479 "MULTISPECIES: hypothetical protein [Thermotoga]" 85.00 68 100.00 100.00 9.96e-39 REF WP_011943474 "hypothetical protein [Thermotoga petrophila]" 85.00 68 97.06 100.00 2.00e-38 REF WP_012896089 "hypothetical protein [Thermotoga naphthophila]" 85.00 68 98.53 98.53 4.04e-38 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TM0026 thermotogales 2336 Bacteria Thermotoga Thermotoga Maritima stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $TM0026 'recombinant technology' . Escherichia coli 'BL21 DE3' RIL pET25b 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 $TM0026 500 mM '[U-100% 13C]; [U-100% 15N]; [U-95% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 800 _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_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _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_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.2 0.1 pH pressure 1 . atm temperature 273 . 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 . other . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . other . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . other . 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 HNCO' '3D HNCA' '3D HNCACB' '3D HCACO' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D HN(COCA)CB' 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 'TM0026 monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 14 PHE H H 8.390 0.001 1 2 2 14 PHE C C 176.592 0.100 1 3 2 14 PHE CA C 59.820 0.100 1 4 2 14 PHE CB C 38.247 0.100 1 5 2 14 PHE N N 122.026 0.010 1 6 3 15 THR H H 8.034 0.001 1 7 3 15 THR C C 176.276 0.100 1 8 3 15 THR CA C 65.286 0.100 1 9 3 15 THR CB C 68.212 0.100 1 10 3 15 THR N N 115.661 0.010 1 11 4 16 LYS H H 8.044 0.001 1 12 4 16 LYS C C 178.718 0.100 1 13 4 16 LYS CA C 58.845 0.100 1 14 4 16 LYS CB C 31.436 0.100 1 15 4 16 LYS N N 122.782 0.010 1 16 5 17 ALA H H 8.006 0.001 1 17 5 17 ALA C C 179.537 0.100 1 18 5 17 ALA CA C 54.713 0.100 1 19 5 17 ALA CB C 17.836 0.100 1 20 5 17 ALA N N 124.638 0.010 1 21 6 18 VAL H H 7.996 0.001 1 22 6 18 VAL C C 177.540 0.100 1 23 6 18 VAL CA C 66.524 0.100 1 24 6 18 VAL CB C 30.763 0.100 1 25 6 18 VAL N N 119.370 0.010 1 26 7 19 LEU H H 8.221 0.001 1 27 7 19 LEU C C 179.980 0.100 1 28 7 19 LEU CA C 58.332 0.100 1 29 7 19 LEU CB C 40.837 0.100 1 30 7 19 LEU N N 122.767 0.010 1 31 8 20 SER H H 8.063 0.001 1 32 8 20 SER C C 179.867 0.100 1 33 8 20 SER CA C 62.554 0.100 1 34 8 20 SER CB C 62.904 0.100 1 35 8 20 SER N N 118.649 0.010 1 36 10 22 PHE H H 8.352 0.001 1 37 10 22 PHE C C 177.361 0.100 1 38 10 22 PHE CA C 62.256 0.100 1 39 10 22 PHE CB C 38.273 0.100 1 40 10 22 PHE N N 117.907 0.010 1 41 11 23 SER H H 8.173 0.001 1 42 11 23 SER C C 177.147 0.100 1 43 11 23 SER CA C 63.051 0.100 1 44 11 23 SER N N 119.168 0.010 1 45 13 25 ALA H H 8.452 0.001 1 46 13 25 ALA C C 178.522 0.100 1 47 13 25 ALA CA C 55.393 0.100 1 48 13 25 ALA CB C 16.369 0.100 1 49 13 25 ALA N N 122.683 0.010 1 50 14 26 LEU H H 7.822 0.001 1 51 14 26 LEU C C 178.287 0.100 1 52 14 26 LEU CA C 57.329 0.100 1 53 14 26 LEU CB C 40.018 0.100 1 54 14 26 LEU N N 119.548 0.010 1 55 15 27 VAL H H 7.478 0.001 1 56 15 27 VAL C C 177.415 0.100 1 57 15 27 VAL CA C 67.313 0.100 1 58 15 27 VAL CB C 30.414 0.100 1 59 15 27 VAL N N 119.276 0.010 1 60 16 28 LEU H H 8.115 0.001 1 61 16 28 LEU C C 178.339 0.100 1 62 16 28 LEU CA C 58.276 0.100 1 63 16 28 LEU CB C 40.767 0.100 1 64 16 28 LEU N N 120.648 0.010 1 65 17 29 GLU H H 8.709 0.001 1 66 17 29 GLU C C 181.405 0.100 1 67 17 29 GLU CA C 57.581 0.100 1 68 17 29 GLU CB C 27.758 0.100 1 69 17 29 GLU N N 119.399 0.010 1 70 18 30 LEU H H 8.476 0.001 1 71 18 30 LEU C C 178.138 0.100 1 72 18 30 LEU CA C 57.532 0.100 1 73 18 30 LEU CB C 40.365 0.100 1 74 18 30 LEU N N 122.024 0.010 1 75 19 31 ILE H H 8.243 0.001 1 76 19 31 ILE C C 177.514 0.100 1 77 19 31 ILE CA C 66.035 0.100 1 78 19 31 ILE CB C 36.546 0.100 1 79 19 31 ILE N N 122.464 0.010 1 80 20 32 VAL H H 8.249 0.001 1 81 20 32 VAL C C 177.328 0.100 1 82 20 32 VAL CA C 67.104 0.100 1 83 20 32 VAL CB C 30.324 0.100 1 84 20 32 VAL N N 121.990 0.010 1 85 21 33 LEU H H 7.977 0.001 1 86 21 33 LEU C C 178.513 0.100 1 87 21 33 LEU CA C 58.446 0.100 1 88 21 33 LEU CB C 40.683 0.100 1 89 21 33 LEU N N 120.890 0.010 1 90 22 34 PHE H H 8.916 0.001 1 91 22 34 PHE C C 177.563 0.100 1 92 22 34 PHE CA C 60.699 0.100 1 93 22 34 PHE CB C 37.430 0.100 1 94 22 34 PHE N N 119.485 0.010 1 95 23 35 TYR H H 8.927 0.001 1 96 23 35 TYR C C 177.282 0.100 1 97 23 35 TYR CA C 62.496 0.100 1 98 23 35 TYR CB C 37.464 0.100 1 99 23 35 TYR N N 123.275 0.010 1 100 24 36 TYR H H 8.354 0.001 1 101 24 36 TYR C C 180.583 0.100 1 102 24 36 TYR CA C 62.041 0.100 1 103 24 36 TYR CB C 38.027 0.100 1 104 24 36 TYR N N 119.803 0.010 1 105 25 37 LEU H H 9.095 0.001 1 106 25 37 LEU C C 179.776 0.100 1 107 25 37 LEU CA C 57.321 0.100 1 108 25 37 LEU CB C 40.848 0.100 1 109 25 37 LEU N N 122.400 0.010 1 110 26 38 TRP H H 8.959 0.001 1 111 26 38 TRP C C 177.602 0.100 1 112 26 38 TRP CA C 59.981 0.100 1 113 26 38 TRP CB C 28.212 0.100 1 114 26 38 TRP N N 123.657 0.010 1 115 27 39 ARG H H 8.211 0.001 1 116 27 39 ARG C C 177.260 0.100 1 117 27 39 ARG CA C 56.037 0.100 1 118 27 39 ARG CB C 29.709 0.100 1 119 27 39 ARG N N 115.605 0.010 1 120 28 40 GLY H H 7.923 0.001 1 121 28 40 GLY C C 173.978 0.100 1 122 28 40 GLY CA C 45.936 0.100 1 123 28 40 GLY N N 110.088 0.010 1 124 29 41 LEU H H 7.228 0.001 1 125 29 41 LEU C C 176.172 0.100 1 126 29 41 LEU CA C 53.414 0.100 1 127 29 41 LEU CB C 44.514 0.100 1 128 29 41 LEU N N 120.992 0.010 1 129 30 42 ARG H H 8.586 0.001 1 130 30 42 ARG C C 171.971 0.100 1 131 30 42 ARG CA C 51.582 0.100 1 132 30 42 ARG CB C 29.801 0.100 1 133 30 42 ARG N N 122.231 0.010 1 134 32 44 VAL H H 8.966 0.001 1 135 32 44 VAL C C 178.157 0.100 1 136 32 44 VAL CA C 66.896 0.100 1 137 32 44 VAL CB C 31.110 0.100 1 138 32 44 VAL N N 122.841 0.010 1 139 33 45 GLU H H 10.408 0.001 1 140 33 45 GLU C C 178.070 0.100 1 141 33 45 GLU CA C 61.578 0.100 1 142 33 45 GLU CB C 28.371 0.100 1 143 33 45 GLU N N 121.539 0.010 1 144 34 46 PHE H H 7.679 0.001 1 145 34 46 PHE C C 177.691 0.100 1 146 34 46 PHE CA C 60.574 0.100 1 147 34 46 PHE CB C 37.770 0.100 1 148 34 46 PHE N N 120.569 0.010 1 149 35 47 TYR H H 7.294 0.001 1 150 35 47 TYR C C 177.406 0.100 1 151 35 47 TYR CA C 61.711 0.100 1 152 35 47 TYR CB C 37.485 0.100 1 153 35 47 TYR N N 121.775 0.010 1 154 36 48 LEU H H 8.221 0.001 1 155 36 48 LEU C C 178.158 0.100 1 156 36 48 LEU CA C 57.998 0.100 1 157 36 48 LEU CB C 40.699 0.100 1 158 36 48 LEU N N 121.158 0.010 1 159 37 49 ASN H H 8.005 0.001 1 160 37 49 ASN C C 176.758 0.100 1 161 37 49 ASN CA C 57.241 0.100 1 162 37 49 ASN CB C 39.105 0.100 1 163 37 49 ASN N N 118.523 0.010 1 164 38 50 LEU H H 7.299 0.001 1 165 38 50 LEU C C 178.772 0.100 1 166 38 50 LEU CA C 57.609 0.100 1 167 38 50 LEU CB C 40.607 0.100 1 168 38 50 LEU N N 119.317 0.010 1 169 39 51 GLY H H 7.978 0.001 1 170 39 51 GLY C C 174.159 0.100 1 171 39 51 GLY CA C 47.057 0.100 1 172 39 51 GLY N N 107.651 0.010 1 173 40 52 LEU H H 8.092 0.001 1 174 40 52 LEU C C 181.157 0.100 1 175 40 52 LEU CA C 57.951 0.100 1 176 40 52 LEU CB C 39.399 0.100 1 177 40 52 LEU N N 122.291 0.010 1 178 41 53 LEU H H 8.695 0.001 1 179 41 53 LEU C C 178.664 0.100 1 180 41 53 LEU CA C 58.518 0.100 1 181 41 53 LEU CB C 41.721 0.100 1 182 41 53 LEU N N 128.659 0.010 1 183 42 54 GLY H H 8.287 0.001 1 184 42 54 GLY C C 171.590 0.100 1 185 42 54 GLY CA C 46.693 0.100 1 186 42 54 GLY N N 108.092 0.010 1 187 43 55 LEU H H 7.196 0.001 1 188 43 55 LEU C C 178.060 0.100 1 189 43 55 LEU CA C 55.693 0.100 1 190 43 55 LEU CB C 42.485 0.100 1 191 43 55 LEU N N 115.487 0.010 1 192 44 56 THR H H 8.434 0.001 1 193 44 56 THR C C 176.057 0.100 1 194 44 56 THR CA C 67.206 0.100 1 195 44 56 THR CB C 68.543 0.100 1 196 44 56 THR N N 117.148 0.010 1 197 45 57 VAL H H 8.309 0.001 1 198 45 57 VAL C C 174.185 0.100 1 199 45 57 VAL CA C 69.002 0.100 1 200 45 57 VAL CB C 28.634 0.100 1 201 45 57 VAL N N 120.267 0.010 1 202 47 59 PHE H H 8.159 0.001 1 203 47 59 PHE C C 179.598 0.100 1 204 47 59 PHE CA C 57.414 0.100 1 205 47 59 PHE CB C 41.606 0.100 1 206 47 59 PHE N N 119.944 0.010 1 207 48 60 LEU H H 8.232 0.001 1 208 48 60 LEU C C 178.295 0.100 1 209 48 60 LEU CA C 66.001 0.100 1 210 48 60 LEU CB C 30.763 0.100 1 211 48 60 LEU N N 120.775 0.010 1 212 49 61 VAL H H 8.355 0.001 1 213 49 61 VAL C C 177.533 0.100 1 214 49 61 VAL CA C 66.132 0.100 1 215 49 61 VAL CB C 29.749 0.100 1 216 49 61 VAL N N 120.781 0.010 1 217 50 62 PHE H H 7.121 0.001 1 218 50 62 PHE C C 177.090 0.100 1 219 50 62 PHE CA C 61.323 0.100 1 220 50 62 PHE CB C 38.452 0.100 1 221 50 62 PHE N N 117.916 0.010 1 222 51 63 LEU H H 8.284 0.001 1 223 51 63 LEU C C 178.446 0.100 1 224 51 63 LEU CA C 57.988 0.100 1 225 51 63 LEU CB C 41.585 0.100 1 226 51 63 LEU N N 120.673 0.010 1 227 52 64 VAL H H 8.166 0.001 1 228 52 64 VAL C C 177.221 0.100 1 229 52 64 VAL CA C 67.011 0.100 1 230 52 64 VAL CB C 30.278 0.100 1 231 52 64 VAL N N 118.993 0.010 1 232 53 65 VAL H H 8.221 0.001 1 233 53 65 VAL C C 176.549 0.100 1 234 53 65 VAL CA C 65.641 0.100 1 235 53 65 VAL N N 120.609 0.010 1 236 54 66 ARG H H 7.969 0.001 1 237 54 66 ARG C C 177.905 0.100 1 238 54 66 ARG CA C 57.761 0.100 1 239 54 66 ARG CB C 28.855 0.100 1 240 54 66 ARG N N 121.529 0.010 1 241 55 67 GLU H H 7.776 0.001 1 242 55 67 GLU C C 177.827 0.100 1 243 55 67 GLU CA C 57.243 0.100 1 244 55 67 GLU CB C 29.513 0.100 1 245 55 67 GLU N N 121.524 0.010 1 246 60 72 ARG H H 8.477 0.001 1 247 60 72 ARG C C 177.084 0.100 1 248 60 72 ARG CA C 56.958 0.100 1 249 60 72 ARG CB C 29.258 0.100 1 250 60 72 ARG N N 123.917 0.010 1 251 61 73 GLU H H 8.332 0.001 1 252 61 73 GLU C C 176.578 0.100 1 253 61 73 GLU CA C 56.553 0.100 1 254 61 73 GLU CB C 29.574 0.100 1 255 61 73 GLU N N 122.441 0.010 1 256 62 74 GLU H H 8.262 0.001 1 257 62 74 GLU C C 176.791 0.100 1 258 62 74 GLU CA C 56.545 0.100 1 259 62 74 GLU CB C 29.339 0.100 1 260 62 74 GLU N N 124.431 0.010 1 261 63 75 ASP H H 8.135 0.001 1 262 63 75 ASP C C 176.330 0.100 1 263 63 75 ASP CA C 54.356 0.100 1 264 63 75 ASP CB C 40.768 0.100 1 265 63 75 ASP N N 123.028 0.010 1 266 64 76 ASP H H 8.165 0.001 1 267 64 76 ASP C C 177.159 0.100 1 268 64 76 ASP CA C 54.323 0.100 1 269 64 76 ASP CB C 40.705 0.100 1 270 64 76 ASP N N 123.394 0.010 1 271 65 77 GLY H H 8.365 0.001 1 272 65 77 GLY C C 174.620 0.100 1 273 65 77 GLY CA C 45.474 0.100 1 274 65 77 GLY N N 111.285 0.010 1 275 66 78 LYS H H 7.952 0.001 1 276 66 78 LYS C C 176.444 0.100 1 277 66 78 LYS CA C 56.205 0.100 1 278 66 78 LYS CB C 31.995 0.100 1 279 66 78 LYS N N 122.623 0.010 1 280 67 79 ASP H H 8.357 0.001 1 281 67 79 ASP C C 175.102 0.100 1 282 67 79 ASP CA C 54.332 0.100 1 283 67 79 ASP CB C 40.537 0.100 1 284 67 79 ASP N N 123.377 0.010 1 285 68 80 ARG H H 7.708 0.001 1 286 68 80 ARG C C 181.106 0.100 1 287 68 80 ARG CA C 57.056 0.100 1 288 68 80 ARG CB C 30.466 0.100 1 289 68 80 ARG N N 127.783 0.010 1 stop_ save_