data_17727 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 3D ssNMR structure of membrane embedded KcsA-Kv1.3 channel (Closed state) ; _BMRB_accession_number 17727 _BMRB_flat_file_name bmr17727.str _Entry_type original _Submission_date 2011-08-11 _Accession_date 2011-08-11 _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 Nand D. . . 2 Ader C. . . 3 Prokofyev A. . . 4 Hornig S. . . 5 'A Bonvin' M. J. . 6 Killian A. . . 7 Becker S. . . 8 Pongs O. . . 9 Baldus M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 270 "15N chemical shifts" 41 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-26 update BMRB 'update entry citation' 2012-06-21 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17744 'KcsA-Kv1.3 channel' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Importance of lipid-pore loop interface for potassium channel structure and function.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23882077 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'van der Cruijsen' Elwin A.W. . 2 Nand Deepak . . 3 Weingarth Markus . . 4 Prokofyev Alexander . . 5 Hornig Sonke . . 6 Cukkemane 'Abhishek Arun' . . 7 Bonvin 'Alexandre M J J' . . 8 Becker Stefan . . 9 Hulse Raymond E. . 10 Perozo Eduardo . . 11 Pongs Olaf . . 12 Baldus Marc . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 110 _Journal_issue 32 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13008 _Page_last 13013 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'KcsA-Kv1.3 (Closed state)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KcsA-Kv1.3 (Closed state)_1' $KcsA-Kv1.3_(Closed_state) 'KcsA-Kv1.3 (Closed state)_2' $KcsA-Kv1.3_(Closed_state) 'KcsA-Kv1.3 (Closed state)_3' $KcsA-Kv1.3_(Closed_state) 'KcsA-Kv1.3 (Closed state)_4' $KcsA-Kv1.3_(Closed_state) 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_KcsA-Kv1.3_(Closed_state) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KcsA-Kv1.3_(Closed_state) _Molecular_mass 9775.335 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; SALHWRAAGAATVLLVIVLL AGSYLAVLAEADDPTSGFSS IPDALWWSVETATTVGYGDL YPVTLWGRCVAVVVMVAGIT SFGLVTAALATWFV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 22 SER 2 23 ALA 3 24 LEU 4 25 HIS 5 26 TRP 6 27 ARG 7 28 ALA 8 29 ALA 9 30 GLY 10 31 ALA 11 32 ALA 12 33 THR 13 34 VAL 14 35 LEU 15 36 LEU 16 37 VAL 17 38 ILE 18 39 VAL 19 40 LEU 20 41 LEU 21 42 ALA 22 43 GLY 23 44 SER 24 45 TYR 25 46 LEU 26 47 ALA 27 48 VAL 28 49 LEU 29 50 ALA 30 51 GLU 31 52 ALA 32 53 ASP 33 54 ASP 34 55 PRO 35 56 THR 36 57 SER 37 58 GLY 38 59 PHE 39 60 SER 40 61 SER 41 62 ILE 42 63 PRO 43 64 ASP 44 65 ALA 45 66 LEU 46 67 TRP 47 68 TRP 48 69 SER 49 70 VAL 50 71 GLU 51 72 THR 52 73 ALA 53 74 THR 54 75 THR 55 76 VAL 56 77 GLY 57 78 TYR 58 79 GLY 59 80 ASP 60 81 LEU 61 82 TYR 62 83 PRO 63 84 VAL 64 85 THR 65 86 LEU 66 87 TRP 67 88 GLY 68 89 ARG 69 90 CYS 70 91 VAL 71 92 ALA 72 93 VAL 73 94 VAL 74 95 VAL 75 96 MET 76 97 VAL 77 98 ALA 78 99 GLY 79 100 ILE 80 101 THR 81 102 SER 82 103 PHE 83 104 GLY 84 105 LEU 85 106 VAL 86 107 THR 87 108 ALA 88 109 ALA 89 110 LEU 90 111 ALA 91 112 THR 92 113 TRP 93 114 PHE 94 115 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 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 BMRB 17744 KcsA-Kv1.3_(Inactivated_state) 100.00 94 100.00 100.00 1.09e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $KcsA-Kv1.3_(Closed_state) 'Streptomyces lividans' 1916 Bacteria . Streptomyces lividans 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 $KcsA-Kv1.3_(Closed_state) 'recombinant technology' . Escherichia coli M15 pQE32 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details 'KcsA-Kv1.3 reconstituted in Asolectin membranes pH 7.4), 50 mM K+.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KcsA-Kv1.3_(Closed_state) 50 mM '[U-100% 13C; U-100% 15N]' 'potassium ions' 50 mM 'natural abundance' H2O 100 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solid _Details 'KcsA-Kv1.3 reconstituted in Asolectin membranes pH 7.4), No K+.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KcsA-Kv1.3_(Closed_state) 5 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' H2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS_HADDOCK _Saveframe_category software _Name CNS_HADDOCK _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . (HADDOCK) . . stop_ loop_ _Task 'structure solution(Monomer)' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength '600, 800' _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_13C-13C_CHHC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_13C-13C_CHHC _Sample_label $sample_1 save_ save_2D_13C-13C_Proton_driven_spin_difussion_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D_13C-13C_Proton driven spin difussion' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 . pH temperature 243 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 2D_13C-13C_CHHC '2D_13C-13C_Proton driven spin difussion' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'KcsA-Kv1.3 (Closed state)_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 22 1 SER C C 175.693 0.022 . 2 22 1 SER CA C 62.737 0.102 . 3 22 1 SER CB C 63.856 0.123 . 4 22 1 SER N N 116.641 0.149 . 5 23 2 ALA CA C 55.28 0 . 6 23 2 ALA CB C 18.666 0 . 7 25 4 HIS CG C 130.84 0 . 8 25 4 HIS CD2 C 119.6 0 . 9 25 4 HIS CE1 C 136.7 0 . 10 26 5 TRP CB C 31.5 0 . 11 26 5 TRP CG C 109.73 0 . 12 26 5 TRP CD1 C 127.1 0 . 13 26 5 TRP CD2 C 127.9 0 . 14 26 5 TRP CE2 C 138.7 0 . 15 26 5 TRP CE3 C 120.4 0 . 16 26 5 TRP CZ2 C 114.1 0 . 17 26 5 TRP CZ3 C 121.4 0 . 18 26 5 TRP CH2 C 123.3 0 . 19 27 6 ARG CA C 59.621 0.112 . 20 27 6 ARG CB C 30.271 0 . 21 27 6 ARG CG C 27.253 0.081 . 22 27 6 ARG CD C 44.28 0 . 23 28 7 ALA CA C 55.255 0.015 . 24 28 7 ALA CB C 18.562 0 . 25 29 8 ALA CA C 54.539 0.095 . 26 29 8 ALA CB C 18.574 0 . 27 30 9 GLY CA C 47.386 0.051 . 28 30 9 GLY N N 105.677 0.009 . 29 31 10 ALA CA C 56.162 0.006 . 30 31 10 ALA CB C 18.526 0 . 31 32 11 ALA CA C 55.496 0.021 . 32 32 11 ALA CB C 18.562 0 . 33 33 12 THR CA C 67.076 0 . 34 33 12 THR CB C 67.799 0.063 . 35 38 17 ILE C C 177.279 0 . 36 38 17 ILE CA C 65.946 0.062 . 37 38 17 ILE CB C 37.552 0.069 . 38 38 17 ILE CG1 C 29.299 0 . 39 38 17 ILE CG2 C 17.178 0 . 40 38 17 ILE CD1 C 13.567 0 . 41 38 17 ILE N N 117.613 0.206 . 42 39 18 VAL CA C 67.404 0 . 43 39 18 VAL CB C 30.923 0 . 44 39 18 VAL N N 119.328 0.194 . 45 42 21 ALA C C 180.08 0 . 46 42 21 ALA CA C 56.214 0.025 . 47 42 21 ALA CB C 18.664 0 . 48 43 22 GLY C C 175.127 0.072 . 49 43 22 GLY CA C 46.703 0.055 . 50 43 22 GLY N N 105.758 0.148 . 51 44 23 SER C C 174.548 0 . 52 44 23 SER CA C 62.662 0.084 . 53 44 23 SER CB C 63.759 0.006 . 54 44 23 SER N N 116.49 0 . 55 45 24 TYR C C 178.107 0 . 56 45 24 TYR CA C 61.552 0.143 . 57 45 24 TYR CB C 39.034 0.019 . 58 45 24 TYR CD2 C 133.60 0 . 59 45 24 TYR CE1 C 117.1 0 . 60 45 24 TYR CE2 C 117.6 0 . 61 45 24 TYR N N 119.869 0.097 . 62 46 25 LEU CA C 57.952 0.02 . 63 46 25 LEU CB C 42.256 0.092 . 64 46 25 LEU CG C 26.6 0 . 65 46 25 LEU CD1 C 23.428 0 . 66 46 25 LEU N N 115.727 0.121 . 67 47 26 ALA CA C 55.414 0.093 . 68 47 26 ALA CB C 18.74 0 . 69 48 27 VAL CA C 67.375 0.061 . 70 48 27 VAL CB C 31.447 0 . 71 48 27 VAL CG1 C 21.861 0 . 72 49 28 LEU CA C 58.038 0.039 . 73 49 28 LEU CB C 41.242 0.122 . 74 50 29 ALA C C 177.543 0.044 . 75 50 29 ALA CA C 55.531 0.006 . 76 50 29 ALA CB C 16.409 0.053 . 77 50 29 ALA N N 118.109 0 . 78 51 30 GLU C C 175.884 0.176 . 79 51 30 GLU CA C 58.823 0.12 . 80 51 30 GLU CB C 30.843 0.135 . 81 51 30 GLU CG C 36.663 0.042 . 82 51 30 GLU CD C 183.15 0.11 . 83 51 30 GLU N N 113.411 0.198 . 84 52 31 ALA C C 178.354 0.06 . 85 52 31 ALA CA C 53.785 0.13 . 86 52 31 ALA CB C 18.832 0.066 . 87 52 31 ALA N N 121.848 0.001 . 88 53 32 ASP C C 175.434 0 . 89 53 32 ASP CA C 57.636 0.086 . 90 53 32 ASP CB C 39.097 0.127 . 91 53 32 ASP CG C 179.085 0 . 92 53 32 ASP N N 117.265 0.302 . 93 54 33 ASP C C 173.9 0 . 94 54 33 ASP CA C 50.10 0 . 95 54 33 ASP CB C 40.84 0 . 96 55 34 PRO C C 176.562 0.085 . 97 55 34 PRO CA C 61.672 0.109 . 98 55 34 PRO CB C 32.929 0.152 . 99 55 34 PRO CG C 28.008 0.094 . 100 55 34 PRO CD C 49.484 0.082 . 101 55 34 PRO N N 130.968 0.419 . 102 56 35 THR CA C 58.273 0.075 . 103 56 35 THR CB C 67.242 0.121 . 104 56 35 THR CG2 C 21.973 0 . 105 57 36 SER C C 175.485 0.032 . 106 57 36 SER CA C 59.753 0.013 . 107 57 36 SER CB C 63.906 0.061 . 108 58 37 GLY C C 175.445 0 . 109 58 37 GLY CA C 46.718 0.015 . 110 58 37 GLY N N 107.202 0 . 111 59 38 PHE C C 179.161 0 . 112 59 38 PHE CA C 57.744 0.041 . 113 59 38 PHE CB C 39.63 0.095 . 114 59 38 PHE CG C 138.722 0 . 115 59 38 PHE CD1 C 130.62 0 . 116 59 38 PHE CE1 C 130.167 0 . 117 59 38 PHE CE2 C 130.44 0 . 118 59 38 PHE CZ C 128.77 0 . 119 60 39 SER CA C 59.529 0.048 . 120 60 39 SER CB C 63.964 0.063 . 121 60 39 SER N N 117.926 0.281 . 122 61 40 SER C C 173.783 0.063 . 123 61 40 SER CA C 56.912 0.131 . 124 61 40 SER CB C 65.972 0.084 . 125 61 40 SER N N 112.206 0.036 . 126 62 41 ILE C C 175.405 0.052 . 127 62 41 ILE CA C 65.580 0.109 . 128 62 41 ILE CB C 35.103 0.057 . 129 62 41 ILE CG1 C 29.459 0 . 130 62 41 ILE CG2 C 17.790 0 . 131 62 41 ILE CD1 C 12.399 0 . 132 62 41 ILE N N 122.136 0.168 . 133 63 42 PRO CA C 66.818 0.103 . 134 63 42 PRO CB C 29.328 0.043 . 135 63 42 PRO CG C 29.091 0.036 . 136 63 42 PRO CD C 49.49 0.068 . 137 63 42 PRO N N 134.591 0.165 . 138 64 43 ASP C C 177.253 0 . 139 64 43 ASP CA C 55.511 0.092 . 140 64 43 ASP CB C 41.446 0.123 . 141 64 43 ASP CG C 179.696 0.09 . 142 65 44 ALA CA C 55.957 0.039 . 143 65 44 ALA CB C 20.386 0.028 . 144 65 44 ALA N N 119.358 0.201 . 145 67 46 TRP CZ2 C 114.2 0 . 146 67 46 TRP CZ3 C 122.1 0 . 147 67 46 TRP CH2 C 123.3 0 . 148 68 47 TRP CA C 60.828 0.098 . 149 68 47 TRP CB C 27.249 0.028 . 150 68 47 TRP CG C 113.425 0 . 151 68 47 TRP CD1 C 126.2 0 . 152 68 47 TRP CE2 C 138.548 0 . 153 68 47 TRP CZ2 C 113.5 0 . 154 68 47 TRP N N 118.202 0.002 . 155 69 48 SER C C 175.714 0 . 156 69 48 SER CA C 62.722 0.114 . 157 69 48 SER CB C 63.605 0.101 . 158 69 48 SER N N 121.697 0.075 . 159 70 49 VAL CA C 65.992 0.056 . 160 70 49 VAL CB C 31.657 0 . 161 70 49 VAL CG1 C 20.224 0 . 162 70 49 VAL N N 122.436 0.067 . 163 71 50 GLU CA C 59.138 0.192 . 164 71 50 GLU CB C 30.089 0.051 . 165 71 50 GLU CG C 32.118 0.04 . 166 71 50 GLU CD C 180.346 0.177 . 167 72 51 THR C C 176.114 0.073 . 168 72 51 THR CA C 67.453 0.157 . 169 72 51 THR CB C 68.622 0.118 . 170 72 51 THR CG2 C 21.678 0 . 171 73 52 ALA C C 176.169 0.169 . 172 73 52 ALA CA C 55.006 0.133 . 173 73 52 ALA CB C 18.218 0.105 . 174 73 52 ALA N N 122.332 0.001 . 175 74 53 THR C C 177.588 0.066 . 176 74 53 THR CA C 61.877 0.151 . 177 74 53 THR CB C 70.515 0.167 . 178 74 53 THR CG2 C 20.299 0 . 179 74 53 THR N N 98.895 0.004 . 180 75 54 THR C C 173.437 0.172 . 181 75 54 THR CA C 62.654 0.113 . 182 75 54 THR CB C 69.092 0.128 . 183 75 54 THR CG2 C 22.672 0 . 184 75 54 THR N N 113.982 0.319 . 185 76 55 VAL C C 178.216 0 . 186 76 55 VAL CA C 65.188 0.083 . 187 76 55 VAL CB C 30.253 0.065 . 188 76 55 VAL CG1 C 22.206 0 . 189 76 55 VAL CG2 C 20.008 0 . 190 76 55 VAL N N 117.230 0.135 . 191 77 56 GLY C C 174.737 0.033 . 192 77 56 GLY CA C 47.29 0.175 . 193 77 56 GLY N N 101.536 0.308 . 194 78 57 TYR C C 178.291 0.012 . 195 78 57 TYR CA C 62.326 0.039 . 196 78 57 TYR CB C 38.789 0.099 . 197 78 57 TYR CE1 C 118.044 0 . 198 78 57 TYR CZ C 157.917 0 . 199 78 57 TYR N N 115.216 0.218 . 200 79 58 GLY C C 174.33 0.145 . 201 79 58 GLY CA C 47.347 0.085 . 202 79 58 GLY N N 101.166 0.495 . 203 80 59 ASP CA C 55.090 0.018 . 204 80 59 ASP CB C 37.306 0.12 . 205 80 59 ASP CG C 179.695 0.029 . 206 80 59 ASP N N 118.437 0.048 . 207 81 60 LEU C C 174.946 0 . 208 81 60 LEU CA C 54.758 0.083 . 209 81 60 LEU CB C 45.721 0.103 . 210 81 60 LEU CG C 27.843 0.129 . 211 81 60 LEU CD1 C 25.805 0 . 212 81 60 LEU CD2 C 24.594 0 . 213 82 61 TYR C C 172.94 0 . 214 82 61 TYR CA C 55.7 0.036 . 215 82 61 TYR CB C 41.099 0.004 . 216 82 61 TYR CD1 C 131.84 0 . 217 82 61 TYR CD2 C 134.3 0 . 218 82 61 TYR CE1 C 115.476 0 . 219 82 61 TYR CE2 C 117.9 0 . 220 82 61 TYR CZ C 157.7 0 . 221 83 62 PRO CA C 65.431 0.106 . 222 83 62 PRO CB C 34.748 0.073 . 223 83 62 PRO CG C 26.943 0 . 224 83 62 PRO CD C 49.448 0 . 225 84 63 VAL CA C 60.93 0.064 . 226 84 63 VAL CB C 33.03 0.099 . 227 84 63 VAL CG1 C 21.261 0 . 228 84 63 VAL CG2 C 18.824 0 . 229 84 63 VAL N N 117.48 0.122 . 230 85 64 THR C C 174.793 0.072 . 231 85 64 THR CA C 60.992 0.041 . 232 85 64 THR CB C 71.917 0.088 . 233 85 64 THR CG2 C 22.084 0 . 234 85 64 THR N N 115.508 0.239 . 235 86 65 LEU CA C 59.07 0.026 . 236 86 65 LEU CB C 41.372 0.066 . 237 86 65 LEU N N 121.444 0.097 . 238 87 66 TRP C C 178.382 0.025 . 239 87 66 TRP CA C 59.402 0.197 . 240 87 66 TRP CB C 29.214 0.146 . 241 87 66 TRP CG C 109.5 0 . 242 87 66 TRP N N 117.716 0.046 . 243 88 67 GLY C C 176.311 0 . 244 88 67 GLY CA C 46.358 0.105 . 245 88 67 GLY N N 107.937 0.199 . 246 89 68 ARG C C 178.593 0 . 247 89 68 ARG CA C 59.513 0.053 . 248 89 68 ARG CB C 30.057 0.103 . 249 89 68 ARG CG C 27.014 0 . 250 89 68 ARG CD C 44.252 0.073 . 251 89 68 ARG N N 120.495 0.162 . 252 90 69 CYS CA C 64.8 0 . 253 90 69 CYS CB C 27.01 0 . 254 91 70 VAL CA C 66.3 0 . 255 92 71 ALA CA C 55.0 0 . 256 92 71 ALA CB C 18.77 0 . 257 93 72 VAL CA C 66.8 0 . 258 96 75 MET CB C 33.25 0 . 259 96 75 MET CG C 31.97 0 . 260 98 77 ALA C C 178.441 0.027 . 261 98 77 ALA CA C 55.191 0.065 . 262 98 77 ALA CB C 18.519 0.076 . 263 99 78 GLY C C 175.795 0.03 . 264 99 78 GLY CA C 47.515 0.056 . 265 99 78 GLY N N 107.506 0.192 . 266 100 79 ILE C C 175.686 0.076 . 267 100 79 ILE CA C 65.954 0.095 . 268 100 79 ILE CB C 38.828 0.118 . 269 100 79 ILE CG1 C 28.718 0 . 270 100 79 ILE CG2 C 18.43 0 . 271 100 79 ILE CD1 C 14.208 0 . 272 100 79 ILE N N 120.605 0.168 . 273 101 80 THR C C 175.89 0 . 274 101 80 THR CA C 67.486 0.051 . 275 101 80 THR CB C 67.871 0.11 . 276 101 80 THR CG2 C 21.747 0 . 277 101 80 THR N N 114.246 0.071 . 278 102 81 SER C C 176.068 0.282 . 279 102 81 SER CA C 62.613 0.065 . 280 102 81 SER CB C 63.951 0.031 . 281 102 81 SER N N 120.812 0.142 . 282 103 82 PHE CA C 57.857 0.109 . 283 103 82 PHE CB C 38.685 0.086 . 284 103 82 PHE CG C 139.835 0.093 . 285 103 82 PHE CD1 C 131.972 0 . 286 103 82 PHE CZ C 128.244 0 . 287 104 83 GLY C C 174.911 0.061 . 288 104 83 GLY CA C 47.774 0.063 . 289 105 84 LEU CA C 59.095 0.013 . 290 105 84 LEU CB C 42.751 0.011 . 291 105 84 LEU N N 119.611 0.112 . 292 107 86 THR CA C 67.474 0.03 . 293 107 86 THR CB C 68.624 0 . 294 108 87 ALA CA C 55.013 0.04 . 295 108 87 ALA CB C 18.562 0 . 296 109 88 ALA CA C 54.662 0.004 . 297 109 88 ALA CB C 18.586 0 . 298 111 90 ALA CA C 55.614 0 . 299 111 90 ALA CB C 18.377 0 . 300 112 91 THR CA C 67.221 0 . 301 112 91 THR CB C 68.669 0.111 . 302 113 92 TRP CB C 29.471 0 . 303 113 92 TRP CG C 114.000 0 . 304 114 93 PHE CB C 40.2 0.086 . 305 114 93 PHE CE1 C 130.0 0 . 306 114 93 PHE CZ C 128.805 0.093 . 307 115 94 VAL C C 178.638 0.019 . 308 115 94 VAL CA C 66.807 0.045 . 309 115 94 VAL CB C 31.853 0 . 310 115 94 VAL CG1 C 23.757 0 . 311 115 94 VAL CG2 C 21.856 0 . stop_ save_