data_30200 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sparse-restraint solution NMR structure of micelle-solubilized cytosolic amino terminal domain of C. elegans mechanosensory ion channel MEC-4 refined by restrained Rosetta ; _BMRB_accession_number 30200 _BMRB_flat_file_name bmr30200.str _Entry_type original _Submission_date 2016-11-04 _Accession_date 2016-11-04 _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 Everett J. K. . 2 Liu G. . . 3 Mao B. . . 4 Driscoll M. A. . 5 Montelione G. T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 91 "13C chemical shifts" 287 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-01-26 original BMRB . stop_ _Original_release_date 2017-01-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Sparse-restraint solution NMR structure of micelle-solubilized cytosolic amino terminal domain of C. elegans mechanosensory ion channel MEC-4 refined by restrained Rosetta ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Everett J. K. . 2 Liu G. . . 3 Mao B. . . 4 Driscoll M. A. . 5 Montelione G. T. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Degenerin mec-4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 13296.793 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; MSWMQNLKNYQHLRDPSEYM SQVYGDPLAYLQETTKFVTE REYYEDFGYGECFNSTESEV QCELITGEFDPKLLPYDKRL AWHFKEFCYKTSAHGIPMIG EAPLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 TRP 4 MET 5 GLN 6 ASN 7 LEU 8 LYS 9 ASN 10 TYR 11 GLN 12 HIS 13 LEU 14 ARG 15 ASP 16 PRO 17 SER 18 GLU 19 TYR 20 MET 21 SER 22 GLN 23 VAL 24 TYR 25 GLY 26 ASP 27 PRO 28 LEU 29 ALA 30 TYR 31 LEU 32 GLN 33 GLU 34 THR 35 THR 36 LYS 37 PHE 38 VAL 39 THR 40 GLU 41 ARG 42 GLU 43 TYR 44 TYR 45 GLU 46 ASP 47 PHE 48 GLY 49 TYR 50 GLY 51 GLU 52 CYS 53 PHE 54 ASN 55 SER 56 THR 57 GLU 58 SER 59 GLU 60 VAL 61 GLN 62 CYS 63 GLU 64 LEU 65 ILE 66 THR 67 GLY 68 GLU 69 PHE 70 ASP 71 PRO 72 LYS 73 LEU 74 LEU 75 PRO 76 TYR 77 ASP 78 LYS 79 ARG 80 LEU 81 ALA 82 TRP 83 HIS 84 PHE 85 LYS 86 GLU 87 PHE 88 CYS 89 TYR 90 LYS 91 THR 92 SER 93 ALA 94 HIS 95 GLY 96 ILE 97 PRO 98 MET 99 ILE 100 GLY 101 GLU 102 ALA 103 PRO 104 LEU 105 GLU 106 HIS 107 HIS 108 HIS 109 HIS 110 HIS 111 HIS 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 _Gene_mnemonic $entity_1 'C. elegans' 6239 Eukaryota Metazoa Caenorhabditis elegans 'mec-4, mec-13, T01C8.7' 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.5 mM [U-13C; U-15N; U-2H] micelle-solubilized cytosolic amino terminal domain of C. elegans mechanosensory ion channel MEC-4, 95% H2O/5% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.5 mM '[U-13C; U-15N; U-2H]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AutoAssign _Version 2.4.0 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'Restrained Rosetta' _Version . loop_ _Vendor _Address _Electronic_address 'Mao, Baker, Montelione' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_5 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_HNCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.025 . M pH 6.8 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACO' '3D HN(CO)CA' '2D 1H-1H NOESY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 3 3 TRP C C 177.501 0.2 . 2 3 3 TRP CA C 59.083 0.2 . 3 3 3 TRP CB C 28.036 0.2 . 4 4 4 MET H H 7.908 0.02 . 5 4 4 MET C C 177.356 0.2 . 6 4 4 MET CA C 57.001 0.2 . 7 4 4 MET CB C 31.156 0.2 . 8 4 4 MET N N 118.436 0.2 . 9 5 5 GLN H H 7.645 0.02 . 10 5 5 GLN C C 176.903 0.2 . 11 5 5 GLN CA C 57.090 0.2 . 12 5 5 GLN CB C 27.893 0.2 . 13 5 5 GLN N N 118.538 0.2 . 14 6 6 ASN H H 7.856 0.02 . 15 6 6 ASN C C 175.861 0.2 . 16 6 6 ASN CA C 54.029 0.2 . 17 6 6 ASN CB C 38.321 0.2 . 18 6 6 ASN N N 116.857 0.2 . 19 7 7 LEU H H 7.775 0.02 . 20 7 7 LEU C C 177.523 0.2 . 21 7 7 LEU CA C 55.808 0.2 . 22 7 7 LEU CB C 40.752 0.2 . 23 7 7 LEU N N 120.814 0.2 . 24 8 8 LYS H H 7.828 0.02 . 25 8 8 LYS C C 177.114 0.2 . 26 8 8 LYS CA C 57.746 0.2 . 27 8 8 LYS CB C 31.537 0.2 . 28 8 8 LYS N N 119.354 0.2 . 29 9 9 ASN H H 7.980 0.02 . 30 9 9 ASN C C 175.576 0.2 . 31 9 9 ASN CA C 53.351 0.2 . 32 9 9 ASN CB C 37.794 0.2 . 33 9 9 ASN N N 116.374 0.2 . 34 10 10 TYR H H 7.813 0.02 . 35 10 10 TYR C C 175.999 0.2 . 36 10 10 TYR CA C 58.611 0.2 . 37 10 10 TYR CB C 37.609 0.2 . 38 10 10 TYR N N 120.076 0.2 . 39 11 11 GLN H H 7.980 0.02 . 40 11 11 GLN C C 175.847 0.2 . 41 11 11 GLN CA C 56.888 0.2 . 42 11 11 GLN CB C 27.907 0.2 . 43 11 11 GLN N N 118.877 0.2 . 44 12 12 HIS H H 7.752 0.02 . 45 12 12 HIS C C 175.226 0.2 . 46 12 12 HIS CA C 55.641 0.2 . 47 12 12 HIS CB C 29.770 0.2 . 48 12 12 HIS N N 116.944 0.2 . 49 13 13 LEU H H 7.521 0.02 . 50 13 13 LEU C C 176.264 0.2 . 51 13 13 LEU CA C 54.593 0.2 . 52 13 13 LEU CB C 41.394 0.2 . 53 13 13 LEU N N 121.435 0.2 . 54 14 14 ARG H H 7.880 0.02 . 55 14 14 ARG C C 175.576 0.2 . 56 14 14 ARG CA C 55.477 0.2 . 57 14 14 ARG CB C 30.213 0.2 . 58 14 14 ARG N N 120.839 0.2 . 59 15 15 ASP H H 8.300 0.02 . 60 15 15 ASP CA C 51.914 0.2 . 61 15 15 ASP CB C 41.036 0.2 . 62 15 15 ASP N N 120.013 0.2 . 63 16 16 PRO C C 177.220 0.2 . 64 16 16 PRO CA C 63.751 0.2 . 65 16 16 PRO CB C 31.049 0.2 . 66 17 17 SER H H 8.525 0.02 . 67 17 17 SER C C 176.052 0.2 . 68 17 17 SER CA C 61.480 0.2 . 69 17 17 SER CB C 62.172 0.2 . 70 17 17 SER N N 115.950 0.2 . 71 18 18 GLU H H 8.150 0.02 . 72 18 18 GLU C C 178.066 0.2 . 73 18 18 GLU CA C 58.112 0.2 . 74 18 18 GLU CB C 28.547 0.2 . 75 18 18 GLU N N 122.413 0.2 . 76 19 19 TYR H H 7.717 0.02 . 77 19 19 TYR C C 177.155 0.2 . 78 19 19 TYR CA C 59.222 0.2 . 79 19 19 TYR CB C 37.809 0.2 . 80 19 19 TYR N N 118.768 0.2 . 81 20 20 MET H H 7.950 0.02 . 82 20 20 MET C C 177.334 0.2 . 83 20 20 MET CA C 56.774 0.2 . 84 20 20 MET CB C 31.317 0.2 . 85 20 20 MET N N 117.327 0.2 . 86 21 21 SER H H 7.952 0.02 . 87 21 21 SER C C 176.046 0.2 . 88 21 21 SER CA C 60.423 0.2 . 89 21 21 SER CB C 62.272 0.2 . 90 21 21 SER N N 114.597 0.2 . 91 22 22 GLN H H 7.860 0.02 . 92 22 22 GLN C C 177.198 0.2 . 93 22 22 GLN CA C 57.022 0.2 . 94 22 22 GLN CB C 27.821 0.2 . 95 22 22 GLN N N 120.999 0.2 . 96 23 23 VAL H H 7.479 0.02 . 97 23 23 VAL C C 175.721 0.2 . 98 23 23 VAL CA C 63.623 0.2 . 99 23 23 VAL CB C 31.346 0.2 . 100 23 23 VAL N N 118.510 0.2 . 101 24 24 TYR H H 7.689 0.02 . 102 24 24 TYR C C 175.719 0.2 . 103 24 24 TYR CA C 58.580 0.2 . 104 24 24 TYR CB C 38.148 0.2 . 105 24 24 TYR N N 118.494 0.2 . 106 25 25 GLY H H 7.694 0.02 . 107 25 25 GLY C C 173.688 0.2 . 108 25 25 GLY CA C 45.353 0.2 . 109 25 25 GLY N N 105.596 0.2 . 110 26 26 ASP H H 7.790 0.02 . 111 26 26 ASP CA C 51.771 0.2 . 112 26 26 ASP CB C 40.239 0.2 . 113 26 26 ASP N N 118.611 0.2 . 114 27 27 PRO C C 178.412 0.2 . 115 27 27 PRO CA C 64.716 0.2 . 116 27 27 PRO CB C 31.334 0.2 . 117 28 28 LEU H H 8.250 0.02 . 118 28 28 LEU C C 179.045 0.2 . 119 28 28 LEU CA C 57.172 0.2 . 120 28 28 LEU CB C 39.527 0.2 . 121 28 28 LEU N N 117.304 0.2 . 122 29 29 ALA H H 7.584 0.02 . 123 29 29 ALA C C 180.143 0.2 . 124 29 29 ALA CA C 54.204 0.2 . 125 29 29 ALA CB C 17.361 0.2 . 126 29 29 ALA N N 122.659 0.2 . 127 30 30 TYR H H 7.611 0.02 . 128 30 30 TYR C C 178.334 0.2 . 129 30 30 TYR CA C 60.324 0.2 . 130 30 30 TYR CB C 37.765 0.2 . 131 30 30 TYR N N 117.638 0.2 . 132 31 31 LEU H H 8.144 0.02 . 133 31 31 LEU C C 178.857 0.2 . 134 31 31 LEU CA C 56.935 0.2 . 135 31 31 LEU CB C 41.041 0.2 . 136 31 31 LEU N N 120.733 0.2 . 137 32 32 GLN H H 8.259 0.02 . 138 32 32 GLN C C 177.753 0.2 . 139 32 32 GLN CA C 58.461 0.2 . 140 32 32 GLN CB C 27.839 0.2 . 141 32 32 GLN N N 120.229 0.2 . 142 33 33 GLU H H 8.031 0.02 . 143 33 33 GLU C C 178.527 0.2 . 144 33 33 GLU CA C 57.960 0.2 . 145 33 33 GLU CB C 28.820 0.2 . 146 33 33 GLU N N 119.369 0.2 . 147 34 34 THR H H 7.885 0.02 . 148 34 34 THR C C 175.744 0.2 . 149 34 34 THR CA C 65.018 0.2 . 150 34 34 THR CB C 68.361 0.2 . 151 34 34 THR N N 113.837 0.2 . 152 35 35 THR H H 7.734 0.02 . 153 35 35 THR C C 175.641 0.2 . 154 35 35 THR CA C 63.933 0.2 . 155 35 35 THR CB C 68.367 0.2 . 156 35 35 THR N N 113.018 0.2 . 157 36 36 LYS H H 7.563 0.02 . 158 36 36 LYS C C 176.985 0.2 . 159 36 36 LYS CA C 57.925 0.2 . 160 36 36 LYS CB C 31.230 0.2 . 161 36 36 LYS N N 122.248 0.2 . 162 37 37 PHE H H 7.770 0.02 . 163 37 37 PHE C C 175.938 0.2 . 164 37 37 PHE CA C 58.451 0.2 . 165 37 37 PHE CB C 38.503 0.2 . 166 37 37 PHE N N 117.915 0.2 . 167 38 38 VAL H H 7.657 0.02 . 168 38 38 VAL C C 175.877 0.2 . 169 38 38 VAL CA C 62.769 0.2 . 170 38 38 VAL CB C 31.848 0.2 . 171 38 38 VAL N N 117.220 0.2 . 172 39 39 THR H H 7.928 0.02 . 173 39 39 THR C C 175.058 0.2 . 174 39 39 THR CA C 61.721 0.2 . 175 39 39 THR CB C 69.480 0.2 . 176 39 39 THR N N 113.454 0.2 . 177 40 40 GLU H H 8.219 0.02 . 178 40 40 GLU CA C 57.133 0.2 . 179 40 40 GLU N N 121.953 0.2 . 180 43 43 TYR C C 175.595 0.2 . 181 43 43 TYR CA C 58.886 0.2 . 182 43 43 TYR CB C 37.989 0.2 . 183 44 44 TYR H H 7.578 0.02 . 184 44 44 TYR C C 176.179 0.2 . 185 44 44 TYR CA C 58.193 0.2 . 186 44 44 TYR CB C 37.734 0.2 . 187 44 44 TYR N N 116.896 0.2 . 188 45 45 GLU H H 7.835 0.02 . 189 45 45 GLU C C 176.427 0.2 . 190 45 45 GLU CA C 57.115 0.2 . 191 45 45 GLU CB C 29.348 0.2 . 192 45 45 GLU N N 121.033 0.2 . 193 46 46 ASP H H 8.024 0.02 . 194 46 46 ASP C C 176.235 0.2 . 195 46 46 ASP CA C 54.257 0.2 . 196 46 46 ASP CB C 40.502 0.2 . 197 46 46 ASP N N 119.204 0.2 . 198 47 47 PHE H H 7.864 0.02 . 199 47 47 PHE C C 175.141 0.2 . 200 47 47 PHE CA C 57.723 0.2 . 201 47 47 PHE CB C 38.223 0.2 . 202 47 47 PHE N N 118.989 0.2 . 203 48 48 GLY H H 7.976 0.02 . 204 48 48 GLY C C 174.566 0.2 . 205 48 48 GLY CA C 45.232 0.2 . 206 48 48 GLY N N 107.284 0.2 . 207 49 49 TYR H H 7.928 0.02 . 208 49 49 TYR C C 176.599 0.2 . 209 49 49 TYR CA C 58.724 0.2 . 210 49 49 TYR CB C 37.798 0.2 . 211 49 49 TYR N N 119.694 0.2 . 212 50 50 GLY H H 8.482 0.02 . 213 50 50 GLY C C 175.087 0.2 . 214 50 50 GLY CA C 45.846 0.2 . 215 50 50 GLY N N 108.779 0.2 . 216 51 51 GLU H H 8.222 0.02 . 217 51 51 GLU C C 177.502 0.2 . 218 51 51 GLU CA C 56.968 0.2 . 219 51 51 GLU CB C 28.827 0.2 . 220 51 51 GLU N N 120.567 0.2 . 221 52 52 CYS H H 7.931 0.02 . 222 52 52 CYS C C 174.359 0.2 . 223 52 52 CYS CA C 59.794 0.2 . 224 52 52 CYS CB C 27.236 0.2 . 225 52 52 CYS N N 117.587 0.2 . 226 53 53 PHE H H 7.926 0.02 . 227 53 53 PHE C C 175.084 0.2 . 228 53 53 PHE CA C 57.402 0.2 . 229 53 53 PHE CB C 38.512 0.2 . 230 53 53 PHE N N 118.506 0.2 . 231 54 54 ASN H H 7.992 0.02 . 232 54 54 ASN C C 175.284 0.2 . 233 54 54 ASN CA C 52.889 0.2 . 234 54 54 ASN CB C 38.479 0.2 . 235 54 54 ASN N N 119.285 0.2 . 236 55 55 SER H H 8.176 0.02 . 237 55 55 SER C C 174.928 0.2 . 238 55 55 SER CA C 58.042 0.2 . 239 55 55 SER CB C 63.368 0.2 . 240 55 55 SER N N 116.602 0.2 . 241 56 56 THR H H 8.252 0.02 . 242 56 56 THR C C 175.005 0.2 . 243 56 56 THR CA C 62.052 0.2 . 244 56 56 THR CB C 69.019 0.2 . 245 56 56 THR N N 116.474 0.2 . 246 57 57 GLU H H 8.392 0.02 . 247 57 57 GLU C C 176.875 0.2 . 248 57 57 GLU CA C 56.789 0.2 . 249 57 57 GLU CB C 29.169 0.2 . 250 57 57 GLU N N 122.826 0.2 . 251 58 58 SER H H 8.149 0.02 . 252 58 58 SER C C 174.807 0.2 . 253 58 58 SER CA C 58.590 0.2 . 254 58 58 SER CB C 63.040 0.2 . 255 58 58 SER N N 116.315 0.2 . 256 59 59 GLU H H 8.256 0.02 . 257 59 59 GLU C C 176.885 0.2 . 258 59 59 GLU CA C 56.723 0.2 . 259 59 59 GLU CB C 29.325 0.2 . 260 59 59 GLU N N 123.043 0.2 . 261 60 60 VAL H H 8.008 0.02 . 262 60 60 VAL C C 176.174 0.2 . 263 60 60 VAL CA C 62.468 0.2 . 264 60 60 VAL CB C 32.032 0.2 . 265 60 60 VAL N N 120.903 0.2 . 266 61 61 GLN H H 8.235 0.02 . 267 61 61 GLN C C 176.219 0.2 . 268 61 61 GLN CA C 55.732 0.2 . 269 61 61 GLN CB C 28.322 0.2 . 270 61 61 GLN N N 123.484 0.2 . 271 62 62 CYS H H 8.319 0.02 . 272 62 62 CYS C C 174.910 0.2 . 273 62 62 CYS CA C 59.177 0.2 . 274 62 62 CYS CB C 27.299 0.2 . 275 62 62 CYS N N 120.482 0.2 . 276 63 63 GLU H H 8.549 0.02 . 277 63 63 GLU C C 176.807 0.2 . 278 63 63 GLU CA C 57.006 0.2 . 279 63 63 GLU CB C 29.011 0.2 . 280 63 63 GLU N N 123.519 0.2 . 281 64 64 LEU H H 8.021 0.02 . 282 64 64 LEU C C 177.095 0.2 . 283 64 64 LEU CA C 55.507 0.2 . 284 64 64 LEU CB C 41.505 0.2 . 285 64 64 LEU N N 121.741 0.2 . 286 65 65 ILE H H 7.835 0.02 . 287 65 65 ILE C C 176.210 0.2 . 288 65 65 ILE CA C 60.982 0.2 . 289 65 65 ILE CB C 37.512 0.2 . 290 65 65 ILE N N 119.160 0.2 . 291 66 66 THR H H 7.968 0.02 . 292 66 66 THR C C 175.364 0.2 . 293 66 66 THR CA C 61.855 0.2 . 294 66 66 THR CB C 69.223 0.2 . 295 66 66 THR N N 114.985 0.2 . 296 67 67 GLY H H 8.165 0.02 . 297 67 67 GLY C C 173.805 0.2 . 298 67 67 GLY CA C 44.920 0.2 . 299 67 67 GLY N N 110.751 0.2 . 300 68 68 GLU H H 8.106 0.02 . 301 68 68 GLU C C 176.015 0.2 . 302 68 68 GLU CA C 55.906 0.2 . 303 68 68 GLU CB C 29.510 0.2 . 304 68 68 GLU N N 120.406 0.2 . 305 69 69 PHE H H 8.104 0.02 . 306 69 69 PHE C C 173.986 0.2 . 307 69 69 PHE CA C 57.150 0.2 . 308 69 69 PHE CB C 39.095 0.2 . 309 69 69 PHE N N 121.384 0.2 . 310 70 70 ASP H H 7.773 0.02 . 311 70 70 ASP CA C 50.482 0.2 . 312 70 70 ASP CB C 41.495 0.2 . 313 70 70 ASP N N 124.689 0.2 . 314 71 71 PRO C C 177.464 0.2 . 315 71 71 PRO CA C 63.463 0.2 . 316 71 71 PRO CB C 31.115 0.2 . 317 72 72 LYS H H 8.206 0.02 . 318 72 72 LYS C C 177.232 0.2 . 319 72 72 LYS CA C 57.517 0.2 . 320 72 72 LYS CB C 30.710 0.2 . 321 72 72 LYS N N 117.818 0.2 . 322 73 73 LEU H H 7.605 0.02 . 323 73 73 LEU C C 177.136 0.2 . 324 73 73 LEU CA C 54.339 0.2 . 325 73 73 LEU CB C 41.345 0.2 . 326 73 73 LEU N N 118.447 0.2 . 327 74 74 LEU H H 7.440 0.02 . 328 74 74 LEU CA C 52.716 0.2 . 329 74 74 LEU CB C 41.204 0.2 . 330 74 74 LEU N N 120.783 0.2 . 331 75 75 PRO C C 176.028 0.2 . 332 75 75 PRO CA C 62.081 0.2 . 333 75 75 PRO CB C 33.290 0.2 . 334 76 76 TYR H H 8.478 0.02 . 335 76 76 TYR C C 177.194 0.2 . 336 76 76 TYR CA C 54.919 0.2 . 337 76 76 TYR CB C 41.201 0.2 . 338 76 76 TYR N N 124.286 0.2 . 339 78 78 LYS C C 178.081 0.2 . 340 78 78 LYS CA C 57.734 0.2 . 341 78 78 LYS CB C 31.738 0.2 . 342 79 79 ARG H H 8.439 0.02 . 343 79 79 ARG C C 177.941 0.2 . 344 79 79 ARG CA C 57.844 0.2 . 345 79 79 ARG CB C 29.164 0.2 . 346 79 79 ARG N N 121.156 0.2 . 347 80 80 LEU H H 8.065 0.02 . 348 80 80 LEU C C 177.967 0.2 . 349 80 80 LEU CA C 56.981 0.2 . 350 80 80 LEU CB C 40.911 0.2 . 351 80 80 LEU N N 120.235 0.2 . 352 81 81 ALA H H 7.808 0.02 . 353 81 81 ALA C C 178.845 0.2 . 354 81 81 ALA CA C 54.273 0.2 . 355 81 81 ALA CB C 17.851 0.2 . 356 81 81 ALA N N 120.534 0.2 . 357 82 82 TRP H H 7.994 0.02 . 358 82 82 TRP C C 177.416 0.2 . 359 82 82 TRP CA C 59.667 0.2 . 360 82 82 TRP CB C 28.253 0.2 . 361 82 82 TRP N N 120.008 0.2 . 362 83 83 HIS C C 177.532 0.2 . 363 83 83 HIS CA C 58.437 0.2 . 364 83 83 HIS CB C 29.859 0.2 . 365 84 84 PHE H H 8.408 0.02 . 366 84 84 PHE C C 176.710 0.2 . 367 84 84 PHE CA C 60.035 0.2 . 368 84 84 PHE CB C 38.476 0.2 . 369 84 84 PHE N N 120.185 0.2 . 370 85 85 LYS H H 8.179 0.02 . 371 85 85 LYS C C 177.887 0.2 . 372 85 85 LYS CA C 59.200 0.2 . 373 85 85 LYS CB C 30.867 0.2 . 374 85 85 LYS N N 121.485 0.2 . 375 86 86 GLU H H 8.059 0.02 . 376 86 86 GLU C C 177.610 0.2 . 377 86 86 GLU CA C 57.707 0.2 . 378 86 86 GLU CB C 28.730 0.2 . 379 86 86 GLU N N 118.487 0.2 . 380 87 87 PHE H H 7.858 0.02 . 381 87 87 PHE C C 176.356 0.2 . 382 87 87 PHE CA C 59.050 0.2 . 383 87 87 PHE CB C 38.675 0.2 . 384 87 87 PHE N N 118.958 0.2 . 385 88 88 CYS H H 7.801 0.02 . 386 88 88 CYS C C 174.657 0.2 . 387 88 88 CYS CA C 60.611 0.2 . 388 88 88 CYS CB C 27.445 0.2 . 389 88 88 CYS N N 116.944 0.2 . 390 89 89 TYR H H 7.931 0.02 . 391 89 89 TYR C C 175.947 0.2 . 392 89 89 TYR CA C 58.327 0.2 . 393 89 89 TYR CB C 37.922 0.2 . 394 89 89 TYR N N 119.354 0.2 . 395 90 90 LYS H H 7.949 0.02 . 396 90 90 LYS C C 176.986 0.2 . 397 90 90 LYS CA C 56.532 0.2 . 398 90 90 LYS CB C 32.068 0.2 . 399 90 90 LYS N N 121.596 0.2 . 400 91 91 THR H H 7.995 0.02 . 401 91 91 THR C C 174.745 0.2 . 402 91 91 THR CA C 62.037 0.2 . 403 91 91 THR CB C 68.960 0.2 . 404 91 91 THR N N 115.681 0.2 . 405 92 92 SER H H 8.097 0.02 . 406 92 92 SER C C 174.370 0.2 . 407 92 92 SER CA C 58.112 0.2 . 408 92 92 SER CB C 63.214 0.2 . 409 92 92 SER N N 118.076 0.2 . 410 93 93 ALA H H 8.150 0.02 . 411 93 93 ALA C C 177.527 0.2 . 412 93 93 ALA CA C 52.373 0.2 . 413 93 93 ALA CB C 18.193 0.2 . 414 93 93 ALA N N 125.414 0.2 . 415 94 94 HIS H H 8.002 0.02 . 416 94 94 HIS C C 175.633 0.2 . 417 94 94 HIS CA C 55.717 0.2 . 418 94 94 HIS CB C 29.844 0.2 . 419 94 94 HIS N N 117.537 0.2 . 420 95 95 GLY H H 8.137 0.02 . 421 95 95 GLY C C 173.518 0.2 . 422 95 95 GLY CA C 44.723 0.2 . 423 95 95 GLY N N 109.763 0.2 . 424 96 96 ILE H H 7.995 0.02 . 425 96 96 ILE CA C 58.184 0.2 . 426 96 96 ILE CB C 37.571 0.2 . 427 96 96 ILE N N 122.016 0.2 . 428 97 97 PRO C C 176.415 0.2 . 429 97 97 PRO CA C 62.794 0.2 . 430 97 97 PRO CB C 31.227 0.2 . 431 98 98 MET H H 8.321 0.02 . 432 98 98 MET C C 176.152 0.2 . 433 98 98 MET CA C 55.413 0.2 . 434 98 98 MET CB C 32.137 0.2 . 435 98 98 MET N N 120.123 0.2 . 436 99 99 ILE H H 8.011 0.02 . 437 99 99 ILE C C 176.292 0.2 . 438 99 99 ILE CA C 60.761 0.2 . 439 99 99 ILE CB C 37.827 0.2 . 440 99 99 ILE N N 121.266 0.2 . 441 100 100 GLY H H 8.280 0.02 . 442 100 100 GLY C C 173.608 0.2 . 443 100 100 GLY CA C 44.540 0.2 . 444 100 100 GLY N N 112.620 0.2 . 445 101 101 GLU H H 8.102 0.02 . 446 101 101 GLU C C 175.963 0.2 . 447 101 101 GLU CA C 55.558 0.2 . 448 101 101 GLU CB C 29.891 0.2 . 449 101 101 GLU N N 120.708 0.2 . 450 102 102 ALA H H 8.338 0.02 . 451 102 102 ALA CA C 50.071 0.2 . 452 102 102 ALA CB C 17.312 0.2 . 453 102 102 ALA N N 127.173 0.2 . 454 103 103 PRO C C 176.903 0.2 . 455 103 103 PRO CA C 62.468 0.2 . 456 103 103 PRO CB C 31.094 0.2 . 457 104 104 LEU H H 8.240 0.02 . 458 104 104 LEU C C 177.414 0.2 . 459 104 104 LEU CA C 54.731 0.2 . 460 104 104 LEU CB C 41.313 0.2 . 461 104 104 LEU N N 122.631 0.2 . 462 105 105 GLU H H 8.224 0.02 . 463 105 105 GLU C C 176.070 0.2 . 464 105 105 GLU CA C 55.846 0.2 . 465 105 105 GLU CB C 29.575 0.2 . 466 105 105 GLU N N 121.849 0.2 . 467 106 106 HIS H H 8.228 0.02 . 468 106 106 HIS CA C 55.662 0.2 . 469 106 106 HIS N N 120.735 0.2 . stop_ save_