data_26617 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone Assignments for non-selective ion channel NaK tetramer ; _BMRB_accession_number 26617 _BMRB_flat_file_name bmr26617.str _Entry_type original _Submission_date 2015-07-24 _Accession_date 2015-07-24 _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 Brettmann Joshua . . 2 Henzler-Wildman Katherine . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 79 "13C chemical shifts" 199 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-18 original BMRB . stop_ _Original_release_date 2015-12-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Role of protein dynamics in ion selectivity and allosteric coupling in the NaK channel ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26621745 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brettmann Joshua . . 2 Urusova Darya . . 3 Tonelli Marco . . 4 Silva Jonathan . . 5 Henzler-Wildman Katherine . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 112 _Journal_issue 50 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15366 _Page_last 15371 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NaK tetramer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NaK, chain 1' $NaK 'NaK, chain 2' $NaK 'NaK, chain 3' $NaK 'NaK, chain 4' $NaK 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_NaK _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NaK _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; GSHMAKDKEFQVLFVLTILT LISGTIFYSTVEGLRPIDAL YFSVVTLTTVGDGNFSPQTD FGKIFTILYIFIGIGLVFGF IHKLAVNVQLPSILSN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 15 GLY 2 16 SER 3 17 HIS 4 18 MET 5 19 ALA 6 20 LYS 7 21 ASP 8 22 LYS 9 23 GLU 10 24 PHE 11 25 GLN 12 26 VAL 13 27 LEU 14 28 PHE 15 29 VAL 16 30 LEU 17 31 THR 18 32 ILE 19 33 LEU 20 34 THR 21 35 LEU 22 36 ILE 23 37 SER 24 38 GLY 25 39 THR 26 40 ILE 27 41 PHE 28 42 TYR 29 43 SER 30 44 THR 31 45 VAL 32 46 GLU 33 47 GLY 34 48 LEU 35 49 ARG 36 50 PRO 37 51 ILE 38 52 ASP 39 53 ALA 40 54 LEU 41 55 TYR 42 56 PHE 43 57 SER 44 58 VAL 45 59 VAL 46 60 THR 47 61 LEU 48 62 THR 49 63 THR 50 64 VAL 51 65 GLY 52 66 ASP 53 67 GLY 54 68 ASN 55 69 PHE 56 70 SER 57 71 PRO 58 72 GLN 59 73 THR 60 74 ASP 61 75 PHE 62 76 GLY 63 77 LYS 64 78 ILE 65 79 PHE 66 80 THR 67 81 ILE 68 82 LEU 69 83 TYR 70 84 ILE 71 85 PHE 72 86 ILE 73 87 GLY 74 88 ILE 75 89 GLY 76 90 LEU 77 91 VAL 78 92 PHE 79 93 GLY 80 94 PHE 81 95 ILE 82 96 HIS 83 97 LYS 84 98 LEU 85 99 ALA 86 100 VAL 87 101 ASN 88 102 VAL 89 103 GLN 90 104 LEU 91 105 PRO 92 106 SER 93 107 ILE 94 108 LEU 95 109 SER 96 110 ASN 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 $NaK firmicutes 1396 Bacteria . Bacillus cereus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $NaK 'recombinant technology' . Escherichia coli . baculovirus Pet15B stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NaK_19 _Saveframe_category sample _Sample_type solution _Details '13C, 15N, 70% D2O 1mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NaK 1 mM '[U-100% 13C; U-100% 15N; U-70% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NaK_19 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NaK_19 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $NaK_19 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NaK_19 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' 40 . mM pH 7 0.5 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 0.317 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.317 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.317 internal indirect . . . 0.10132918 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' stop_ loop_ _Sample_label $NaK_19 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'NaK, chain 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 23 9 GLU H H 8.158 0.011 1 2 23 9 GLU CA C 59.674 0.047 1 3 23 9 GLU CB C 29.327 0.022 1 4 23 9 GLU N N 119.248 0.089 1 5 24 10 PHE H H 8.128 0.013 1 6 24 10 PHE CA C 60.841 0.090 1 7 24 10 PHE CB C 38.341 0.064 1 8 24 10 PHE N N 119.164 0.042 1 9 25 11 GLN H H 8.027 0.014 1 10 25 11 GLN C C 176.312 0.000 1 11 25 11 GLN CA C 59.848 0.081 1 12 25 11 GLN CB C 28.066 0.105 1 13 25 11 GLN N N 117.741 0.096 1 14 26 12 VAL H H 8.131 0.010 1 15 26 12 VAL CA C 66.665 0.072 1 16 26 12 VAL CB C 30.881 0.000 1 17 26 12 VAL N N 118.367 0.123 1 18 27 13 LEU H H 8.146 0.007 1 19 27 13 LEU C C 177.439 0.000 1 20 27 13 LEU CA C 57.991 0.088 1 21 27 13 LEU CB C 41.383 0.000 1 22 27 13 LEU N N 119.681 0.095 1 23 28 14 PHE H H 8.624 0.008 1 24 28 14 PHE C C 179.428 0.000 1 25 28 14 PHE CA C 59.773 0.065 1 26 28 14 PHE CB C 37.791 0.165 1 27 28 14 PHE N N 122.732 0.099 1 28 29 15 VAL H H 8.078 0.010 1 29 29 15 VAL C C 176.361 0.000 1 30 29 15 VAL CA C 66.880 0.071 1 31 29 15 VAL CB C 30.551 0.045 1 32 29 15 VAL N N 119.091 0.061 1 33 30 16 LEU H H 8.609 0.009 1 34 30 16 LEU C C 177.635 0.000 1 35 30 16 LEU CA C 57.769 0.105 1 36 30 16 LEU CB C 40.884 0.000 1 37 30 16 LEU N N 118.271 0.074 1 38 31 17 THR H H 8.173 0.012 1 39 31 17 THR C C 179.929 0.000 1 40 31 17 THR CA C 68.852 0.092 1 41 31 17 THR CB C 64.868 0.000 1 42 31 17 THR N N 121.774 0.074 1 43 32 18 ILE H H 7.845 0.012 1 44 32 18 ILE C C 175.785 0.000 1 45 32 18 ILE CA C 64.420 0.053 1 46 32 18 ILE CB C 35.460 0.034 1 47 32 18 ILE N N 121.635 0.090 1 48 33 19 LEU H H 8.465 0.009 1 49 33 19 LEU C C 177.910 0.000 1 50 33 19 LEU CA C 58.128 0.076 1 51 33 19 LEU CB C 41.104 0.060 1 52 33 19 LEU N N 119.765 0.067 1 53 34 20 THR H H 8.321 0.012 1 54 34 20 THR C C 179.565 0.000 1 55 34 20 THR CA C 68.293 0.177 1 56 34 20 THR CB C 67.162 0.000 1 57 34 20 THR N N 120.465 0.106 1 58 35 21 LEU H H 8.492 0.012 1 59 35 21 LEU C C 178.733 0.000 1 60 35 21 LEU CA C 58.039 0.066 1 61 35 21 LEU CB C 40.368 0.000 1 62 35 21 LEU N N 126.062 0.084 1 63 36 22 ILE H H 8.975 0.010 1 64 36 22 ILE C C 180.044 0.000 1 65 36 22 ILE CA C 65.191 0.133 1 66 36 22 ILE CB C 36.375 0.000 1 67 36 22 ILE N N 122.887 0.099 1 68 37 23 SER H H 8.132 0.011 1 69 37 23 SER C C 176.798 0.000 1 70 37 23 SER CA C 63.885 0.044 1 71 37 23 SER CB C 62.511 0.000 1 72 37 23 SER N N 117.293 0.101 1 73 38 24 GLY H H 7.640 0.023 1 74 38 24 GLY C C 175.413 0.000 1 75 38 24 GLY CA C 46.858 0.015 1 76 38 24 GLY N N 107.746 0.077 1 77 39 25 THR H H 8.104 0.017 1 78 39 25 THR CA C 54.362 0.000 1 79 39 25 THR N N 118.371 0.081 1 80 40 26 ILE H H 8.276 0.007 1 81 40 26 ILE C C 176.728 0.000 1 82 40 26 ILE CA C 64.973 0.092 1 83 40 26 ILE CB C 37.021 0.034 1 84 40 26 ILE N N 120.347 0.091 1 85 41 27 PHE H H 8.101 0.009 1 86 41 27 PHE C C 177.517 0.000 1 87 41 27 PHE CA C 62.992 0.069 1 88 41 27 PHE CB C 38.620 0.030 1 89 41 27 PHE N N 122.300 0.095 1 90 42 28 TYR H H 9.003 0.010 1 91 42 28 TYR C C 176.572 0.000 1 92 42 28 TYR CA C 62.638 0.101 1 93 42 28 TYR N N 116.602 0.176 1 94 43 29 SER H H 7.753 0.014 1 95 43 29 SER C C 178.261 0.000 1 96 43 29 SER CA C 60.872 0.124 1 97 43 29 SER CB C 63.877 0.084 1 98 43 29 SER N N 114.480 0.067 1 99 44 30 THR H H 7.371 0.010 1 100 44 30 THR C C 175.267 0.000 1 101 44 30 THR CA C 64.673 0.071 1 102 44 30 THR CB C 68.805 0.075 1 103 44 30 THR N N 113.479 0.080 1 104 45 31 VAL H H 8.142 0.007 1 105 45 31 VAL CA C 65.050 0.129 1 106 45 31 VAL CB C 30.985 0.000 1 107 45 31 VAL N N 120.515 0.069 1 108 46 32 GLU H H 6.401 0.012 1 109 46 32 GLU C C 176.263 0.000 1 110 46 32 GLU CA C 55.500 0.067 1 111 46 32 GLU CB C 29.282 0.000 1 112 46 32 GLU N N 112.811 0.097 1 113 47 33 GLY H H 6.705 0.012 1 114 47 33 GLY C C 176.727 0.000 1 115 47 33 GLY CA C 46.361 0.071 1 116 47 33 GLY N N 105.969 0.086 1 117 48 34 LEU H H 7.097 0.009 1 118 48 34 LEU C C 173.992 0.000 1 119 48 34 LEU CA C 54.061 0.078 1 120 48 34 LEU CB C 42.446 0.073 1 121 48 34 LEU N N 119.303 0.111 1 122 49 35 ARG H H 8.903 0.014 1 123 49 35 ARG C C 177.448 0.000 1 124 49 35 ARG CA C 55.148 0.036 1 125 49 35 ARG CB C 29.385 0.052 1 126 49 35 ARG N N 122.047 0.153 1 127 51 37 ILE H H 8.420 0.012 1 128 51 37 ILE C C 177.233 0.000 1 129 51 37 ILE CA C 63.515 0.076 1 130 51 37 ILE CB C 36.652 0.000 1 131 51 37 ILE N N 114.764 0.094 1 132 52 38 ASP H H 6.719 0.013 1 133 52 38 ASP C C 175.324 0.000 1 134 52 38 ASP CA C 56.846 0.077 1 135 52 38 ASP CB C 40.172 0.094 1 136 52 38 ASP N N 123.492 0.104 1 137 53 39 ALA H H 8.430 0.009 1 138 53 39 ALA C C 177.535 0.000 1 139 53 39 ALA CA C 54.437 0.132 1 140 53 39 ALA N N 124.463 0.038 1 141 54 40 LEU H H 8.620 0.013 1 142 54 40 LEU C C 179.536 0.000 1 143 54 40 LEU CA C 57.824 0.111 1 144 54 40 LEU CB C 39.480 0.000 1 145 54 40 LEU N N 123.715 0.084 1 146 55 41 TYR H H 8.421 0.011 1 147 55 41 TYR C C 177.684 0.000 1 148 55 41 TYR CA C 63.053 0.076 1 149 55 41 TYR N N 120.407 0.077 1 150 56 42 PHE H H 8.895 0.010 1 151 56 42 PHE C C 176.135 0.000 1 152 56 42 PHE CA C 61.505 0.066 1 153 56 42 PHE N N 118.553 0.129 1 154 58 44 VAL H H 7.968 0.005 1 155 58 44 VAL C C 174.829 0.000 1 156 58 44 VAL CA C 59.771 0.000 1 157 58 44 VAL N N 119.000 0.060 1 158 59 45 VAL H H 8.504 0.006 1 159 59 45 VAL C C 178.707 0.000 1 160 59 45 VAL CA C 64.829 0.123 1 161 59 45 VAL N N 114.091 0.096 1 162 60 46 THR H H 7.637 0.003 1 163 60 46 THR C C 174.863 0.000 1 164 60 46 THR CA C 64.981 0.000 1 165 60 46 THR N N 120.745 0.096 1 166 64 50 VAL H H 7.446 0.008 1 167 64 50 VAL C C 183.294 0.000 1 168 64 50 VAL CA C 66.013 0.228 1 169 64 50 VAL N N 124.538 0.159 1 170 65 51 GLY H H 7.616 0.021 1 171 65 51 GLY CA C 43.848 0.273 1 172 65 51 GLY N N 102.155 0.083 1 173 66 52 ASP H H 8.757 0.026 1 174 66 52 ASP C C 177.635 0.000 1 175 66 52 ASP CA C 54.304 0.000 1 176 66 52 ASP N N 118.187 0.076 1 177 67 53 GLY H H 8.692 0.006 1 178 67 53 GLY C C 176.477 0.000 1 179 67 53 GLY CA C 46.058 0.068 1 180 67 53 GLY N N 112.368 0.036 1 181 69 55 PHE H H 7.998 0.019 1 182 69 55 PHE C C 176.324 0.000 1 183 69 55 PHE CA C 57.711 0.028 1 184 69 55 PHE CB C 40.740 0.086 1 185 69 55 PHE N N 120.732 0.131 1 186 70 56 SER H H 6.465 0.006 1 187 70 56 SER C C 184.399 0.000 1 188 70 56 SER CA C 55.850 0.062 1 189 70 56 SER CB C 63.618 0.000 1 190 70 56 SER N N 117.945 0.240 1 191 73 59 THR H H 9.513 0.024 1 192 73 59 THR C C 177.578 0.000 1 193 73 59 THR CA C 60.437 0.086 1 194 73 59 THR CB C 71.464 0.071 1 195 73 59 THR N N 115.445 0.153 1 196 74 60 ASP H H 8.891 0.015 1 197 74 60 ASP C C 175.197 0.000 1 198 74 60 ASP CA C 58.014 0.062 1 199 74 60 ASP N N 125.244 0.223 1 200 75 61 PHE H H 8.591 0.011 1 201 75 61 PHE C C 178.799 0.000 1 202 75 61 PHE CA C 58.963 0.073 1 203 75 61 PHE CB C 38.425 0.000 1 204 75 61 PHE N N 118.959 0.076 1 205 76 62 GLY H H 8.939 0.012 1 206 76 62 GLY C C 177.516 0.000 1 207 76 62 GLY CA C 46.731 0.094 1 208 76 62 GLY N N 108.625 0.109 1 209 77 63 LYS H H 8.494 0.017 1 210 77 63 LYS C C 177.779 0.000 1 211 77 63 LYS CA C 61.172 0.054 1 212 77 63 LYS CB C 32.570 0.028 1 213 77 63 LYS N N 127.045 0.094 1 214 78 64 ILE H H 8.180 0.012 1 215 78 64 ILE CA C 64.335 0.087 1 216 78 64 ILE CB C 36.465 0.000 1 217 78 64 ILE N N 118.780 0.134 1 218 79 65 PHE H H 8.923 0.013 1 219 79 65 PHE C C 177.178 0.000 1 220 79 65 PHE CA C 62.165 0.100 1 221 79 65 PHE N N 119.166 0.072 1 222 82 68 LEU H H 7.085 0.009 1 223 82 68 LEU C C 175.586 0.000 1 224 82 68 LEU CA C 57.885 0.029 1 225 82 68 LEU CB C 41.093 0.000 1 226 82 68 LEU N N 117.501 0.077 1 227 83 69 TYR H H 8.751 0.009 1 228 83 69 TYR C C 176.563 0.000 1 229 83 69 TYR CA C 60.023 0.196 1 230 83 69 TYR N N 120.168 0.048 1 231 84 70 ILE H H 8.148 0.004 1 232 84 70 ILE C C 177.378 0.000 1 233 84 70 ILE CA C 65.362 0.117 1 234 84 70 ILE N N 117.079 0.174 1 235 85 71 PHE H H 7.186 0.016 1 236 85 71 PHE C C 176.659 0.000 1 237 85 71 PHE CA C 62.782 0.061 1 238 85 71 PHE CB C 38.853 0.000 1 239 85 71 PHE N N 115.073 0.111 1 240 86 72 ILE H H 7.816 0.008 1 241 86 72 ILE C C 176.581 0.000 1 242 86 72 ILE CA C 62.215 0.270 1 243 86 72 ILE CB C 38.110 0.000 1 244 86 72 ILE N N 112.915 0.115 1 245 87 73 GLY H H 8.451 0.011 1 246 87 73 GLY C C 176.918 0.000 1 247 87 73 GLY CA C 46.631 0.105 1 248 87 73 GLY N N 107.929 0.107 1 249 88 74 ILE H H 8.227 0.024 1 250 88 74 ILE C C 175.553 0.000 1 251 88 74 ILE CA C 66.113 0.088 1 252 88 74 ILE CB C 37.480 0.000 1 253 88 74 ILE N N 122.111 0.117 1 254 89 75 GLY H H 8.005 0.011 1 255 89 75 GLY C C 177.467 0.000 1 256 89 75 GLY CA C 46.610 0.077 1 257 89 75 GLY N N 105.882 0.078 1 258 90 76 LEU H H 6.882 0.010 1 259 90 76 LEU C C 175.474 0.000 1 260 90 76 LEU CA C 57.260 0.084 1 261 90 76 LEU CB C 41.277 0.092 1 262 90 76 LEU N N 119.836 0.101 1 263 91 77 VAL H H 8.134 0.005 1 264 91 77 VAL CA C 66.589 0.057 1 265 91 77 VAL CB C 30.920 0.000 1 266 91 77 VAL N N 118.652 0.058 1 267 92 78 PHE H H 8.814 0.008 1 268 92 78 PHE C C 178.348 0.000 1 269 92 78 PHE CA C 61.923 0.132 1 270 92 78 PHE CB C 37.180 0.081 1 271 92 78 PHE N N 118.632 0.118 1 272 93 79 GLY H H 7.920 0.006 1 273 93 79 GLY C C 178.422 0.000 1 274 93 79 GLY CA C 47.275 0.092 1 275 93 79 GLY N N 108.670 0.079 1 276 94 80 PHE H H 8.402 0.007 1 277 94 80 PHE C C 175.439 0.000 1 278 94 80 PHE CA C 61.354 0.096 1 279 94 80 PHE CB C 39.077 0.147 1 280 94 80 PHE N N 123.550 0.122 1 281 95 81 ILE H H 8.586 0.008 1 282 95 81 ILE C C 175.827 0.000 1 283 95 81 ILE CA C 65.806 0.061 1 284 95 81 ILE CB C 37.260 0.036 1 285 95 81 ILE N N 120.347 0.090 1 286 96 82 HIS H H 8.427 0.008 1 287 96 82 HIS C C 177.583 0.000 1 288 96 82 HIS CA C 59.885 0.110 1 289 96 82 HIS CB C 29.805 0.027 1 290 96 82 HIS N N 118.935 0.130 1 291 97 83 LYS H H 7.684 0.010 1 292 97 83 LYS C C 176.341 0.000 1 293 97 83 LYS CA C 57.417 0.073 1 294 97 83 LYS CB C 31.307 0.074 1 295 97 83 LYS N N 117.496 0.138 1 296 98 84 LEU H H 8.260 0.021 1 297 98 84 LEU C C 178.397 0.000 1 298 98 84 LEU CA C 57.755 0.063 1 299 98 84 LEU CB C 40.903 0.195 1 300 98 84 LEU N N 121.170 0.075 1 301 99 85 ALA H H 7.928 0.016 1 302 99 85 ALA C C 177.586 0.000 1 303 99 85 ALA CA C 54.562 0.064 1 304 99 85 ALA CB C 17.487 0.060 1 305 99 85 ALA N N 120.204 0.063 1 306 100 86 VAL H H 7.726 0.024 1 307 100 86 VAL C C 179.061 0.000 1 308 100 86 VAL CA C 64.048 0.058 1 309 100 86 VAL CB C 31.256 0.061 1 310 100 86 VAL N N 112.643 0.139 1 311 101 87 ASN H H 7.800 0.015 1 312 101 87 ASN C C 176.603 0.000 1 313 101 87 ASN CA C 54.506 0.082 1 314 101 87 ASN CB C 39.345 0.137 1 315 101 87 ASN N N 117.331 0.132 1 316 102 88 VAL H H 7.340 0.009 1 317 102 88 VAL C C 175.064 0.000 1 318 102 88 VAL CA C 63.035 0.074 1 319 102 88 VAL CB C 31.611 0.113 1 320 102 88 VAL N N 117.655 0.111 1 321 103 89 GLN H H 7.887 0.022 1 322 103 89 GLN C C 174.809 0.000 1 323 103 89 GLN CA C 56.418 0.091 1 324 103 89 GLN CB C 29.040 0.092 1 325 103 89 GLN N N 120.088 0.085 1 326 104 90 LEU H H 8.157 0.013 1 327 104 90 LEU C C 175.494 0.000 1 328 104 90 LEU CA C 55.492 0.074 1 329 104 90 LEU CB C 39.903 0.092 1 330 104 90 LEU N N 121.154 0.120 1 331 106 92 SER H H 7.834 0.042 1 332 106 92 SER C C 175.800 0.000 1 333 106 92 SER N N 113.616 0.079 1 334 107 93 ILE H H 7.635 0.007 1 335 107 93 ILE C C 174.858 0.000 1 336 107 93 ILE CA C 61.923 0.068 1 337 107 93 ILE CB C 38.093 0.046 1 338 107 93 ILE N N 119.159 0.131 1 339 108 94 LEU H H 7.706 0.008 1 340 108 94 LEU C C 175.256 0.000 1 341 108 94 LEU CA C 54.586 0.096 1 342 108 94 LEU CB C 41.589 0.063 1 343 108 94 LEU N N 120.215 0.127 1 344 109 95 SER H H 7.690 0.010 1 345 109 95 SER HA H 4.350 0.000 1 346 109 95 SER C C 176.261 0.000 1 347 109 95 SER CA C 58.149 0.094 1 348 109 95 SER CB C 64.072 0.038 1 349 109 95 SER N N 115.081 0.117 1 350 110 96 ASN H H 7.774 0.009 1 351 110 96 ASN HA H 4.353 0.000 1 352 110 96 ASN C C 173.097 0.000 1 353 110 96 ASN CA C 54.808 0.063 1 354 110 96 ASN CB C 40.313 0.031 1 355 110 96 ASN N N 126.137 0.114 1 stop_ save_