data_27711 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shifts of calmodulin C-terminal lobe in complex with KN-93 ; _BMRB_accession_number 27711 _BMRB_flat_file_name bmr27711.str _Entry_type original _Submission_date 2018-12-04 _Accession_date 2018-12-04 _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 Vlach Jiri . . 2 Saad Jamil . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 71 "13C chemical shifts" 139 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-17 update BMRB 'update entry citation' 2019-02-11 original author 'original release' stop_ _Original_release_date 2018-12-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The KN-93 Molecule Inhibits Calcium/Calmodulin-Dependent Protein Kinase II (CaMKII) Activity by Binding to Ca ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30753871 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wong Melanie H. . 2 Samal Alexandra B. . 3 Lee Mike . . 4 Vlach Jiri . . 5 Novikov Nikolai . . 6 Niedziela-Majka Anita . . 7 Feng Joy Y. . 8 Koltun Dmitry O. . 9 Brendza Katherine M. . 10 Kwon 'Hyock Joo' J. . 11 Schultz Brian E. . 12 Sakowicz Roman . . 13 Saad Jamil S. . 14 Papalia Giuseppe A. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 431 _Journal_issue 7 _Journal_ISSN 1089-8638 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1440 _Page_last 1459 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CaM-C _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CaM-C $CaM-C Ca $entity_CA stop_ _System_molecular_weight 8395.0952 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CaM-C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CaM-C _Molecular_mass 8395.0952 _Mol_thiol_state 'not present' _Details calmodulin ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; MKDTDSEEEIREAFRVFDKD GNGYISAAELRHVMTNLGEK LTDEEVDEMIREADIDGDGQ VNYEEFVQMMTAK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 ASP 4 THR 5 ASP 6 SER 7 GLU 8 GLU 9 GLU 10 ILE 11 ARG 12 GLU 13 ALA 14 PHE 15 ARG 16 VAL 17 PHE 18 ASP 19 LYS 20 ASP 21 GLY 22 ASN 23 GLY 24 TYR 25 ILE 26 SER 27 ALA 28 ALA 29 GLU 30 LEU 31 ARG 32 HIS 33 VAL 34 MET 35 THR 36 ASN 37 LEU 38 GLY 39 GLU 40 LYS 41 LEU 42 THR 43 ASP 44 GLU 45 GLU 46 VAL 47 ASP 48 GLU 49 MET 50 ILE 51 ARG 52 GLU 53 ALA 54 ASP 55 ILE 56 ASP 57 GLY 58 ASP 59 GLY 60 GLN 61 VAL 62 ASN 63 TYR 64 GLU 65 GLU 66 PHE 67 VAL 68 GLN 69 MET 70 MET 71 THR 72 ALA 73 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 GenBank AAA40864.1 AAA40864.1 . . . . . stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CaM-C Rat 10116 Eukaryota Metazoa Rattus norvegicus 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 $CaM-C 'recombinant technology' 'Escherichia coli' Escherichia coli BL21 pET28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_s1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CaM-C 0.3 mM '[[U-95% 15N]]' KN93 0.5 mM 'natural abundance' Tris 25 mM 'natural abundance' NaCl 100 mM 'natural abundance' CaCl2 5 mM '[U-100% 15N]' stop_ save_ save_s2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CaM-C 0.4 mM '[U-95% 13C; U-95% 15N]' KN93 0.6 mM 'natural abundance' Tris 25 mM 'natural abundance' NaCl 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task analysis stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_nmrDraw _Saveframe_category software _Name nmrDraw _Version any loop_ _Vendor _Address _Electronic_address 'F. Delaglio' . . stop_ loop_ _Task 'Spectrum analysis' 'Spectrum display' stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version any loop_ _Vendor _Address _Electronic_address 'F. Delaglio' . . stop_ loop_ _Task 'Spectrum processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $s1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $s2 save_ save_HNcoCA_(H[N[co[{CA|ca[C]}]]])_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNcoCA (H[N[co[{CA|ca[C]}]]])' _Sample_label $s2 save_ save_HNcoCACB_(H[N[co[{CA|ca[C]}]]])_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNcoCACB (H[N[co[{CA|ca[C]}]]])' _Sample_label $s2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $s2 save_ ####################### # Sample conditions # ####################### save_cond1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.110 . M pH 7.000 . pH pressure 1.000 . atm temperature 305.000 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D HNCA' 'HNcoCA (H[N[co[{CA|ca[C]}]]])' 'HNcoCACB (H[N[co[{CA|ca[C]}]]])' '3D HNCACB' stop_ loop_ _Sample_label $s1 $s2 stop_ _Sample_conditions_label $cond1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CaM-C _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 2 LYS CA C 56.534 0.009 1 2 2 2 LYS CB C 33.233 0.018 1 3 3 3 ASP H H 8.543 0.003 1 4 3 3 ASP CA C 54.748 0.011 1 5 3 3 ASP CB C 40.975 0.003 1 6 3 3 ASP N N 122.042 0.023 1 7 4 4 THR H H 8.033 0.003 1 8 4 4 THR CA C 61.953 0.013 1 9 4 4 THR CB C 69.640 0.019 1 10 4 4 THR N N 113.149 0.031 1 11 5 5 ASP H H 8.336 0.003 1 12 5 5 ASP CA C 54.708 0.02 1 13 5 5 ASP CB C 41.246 0.01 1 14 5 5 ASP N N 122.797 0.024 1 15 6 6 SER H H 8.357 0.003 1 16 6 6 SER CA C 58.938 0.008 1 17 6 6 SER CB C 63.821 0.004 1 18 6 6 SER N N 116.578 0.015 1 19 7 7 GLU H H 8.517 0.004 1 20 7 7 GLU CA C 58.799 0.027 1 21 7 7 GLU CB C 29.553 0.006 1 22 7 7 GLU N N 122.812 0.026 1 23 8 8 GLU H H 8.351 0.004 1 24 8 8 GLU CA C 59.655 0.015 1 25 8 8 GLU CB C 29.261 0.012 1 26 8 8 GLU N N 119.513 0.03 1 27 9 9 GLU H H 8.134 0.002 1 28 9 9 GLU CA C 59.468 0.031 1 29 9 9 GLU CB C 29.565 0.026 1 30 9 9 GLU N N 118.741 0.027 1 31 10 10 ILE H H 7.995 0.003 1 32 10 10 ILE CA C 65.281 0.007 1 33 10 10 ILE CB C 37.417 0.004 1 34 10 10 ILE N N 121.947 0.018 1 35 11 11 ARG H H 8.465 0.003 1 36 11 11 ARG CA C 60.085 0.015 1 37 11 11 ARG CB C 29.829 0.018 1 38 11 11 ARG N N 121.533 0.022 1 39 12 12 GLU H H 8.152 0.003 1 40 12 12 GLU CA C 59.033 0.014 1 41 12 12 GLU CB C 29.193 0.022 1 42 12 12 GLU N N 118.395 0.019 1 43 13 13 ALA H H 7.962 0.002 1 44 13 13 ALA CA C 55.195 0.012 1 45 13 13 ALA CB C 17.926 0.009 1 46 13 13 ALA N N 121.862 0.021 1 47 14 14 PHE H H 8.539 0.003 1 48 14 14 PHE CA C 62.293 0.013 1 49 14 14 PHE CB C 39.117 0.01 1 50 14 14 PHE N N 118.706 0.012 1 51 15 15 ARG H H 7.758 0.003 1 52 15 15 ARG CA C 58.776 0.016 1 53 15 15 ARG CB C 30.269 0.01 1 54 15 15 ARG N N 115.811 0.014 1 55 16 16 VAL H H 7.444 0.003 1 56 16 16 VAL CA C 65.824 0.009 1 57 16 16 VAL CB C 31.264 0.009 1 58 16 16 VAL N N 118.887 0.008 1 59 17 17 PHE H H 7.050 0.003 1 60 17 17 PHE CA C 60.501 0.009 1 61 17 17 PHE CB C 41.180 0.026 1 62 17 17 PHE N N 115.019 0.017 1 63 18 18 ASP H H 7.896 0.003 1 64 18 18 ASP CA C 52.389 0.005 1 65 18 18 ASP CB C 38.439 0.023 1 66 18 18 ASP N N 116.357 0.01 1 67 19 19 LYS H H 7.892 0.003 1 68 19 19 LYS CA C 58.822 0.012 1 69 19 19 LYS CB C 32.557 0.007 1 70 19 19 LYS N N 126.122 0.03 1 71 20 20 ASP H H 8.191 0.003 1 72 20 20 ASP CA C 53.002 0.019 1 73 20 20 ASP CB C 39.525 0.028 1 74 20 20 ASP N N 114.253 0.019 1 75 21 21 GLY H H 7.763 0.003 1 76 21 21 GLY CA C 47.091 0.011 1 77 21 21 GLY N N 109.172 0.029 1 78 22 22 ASN H H 8.347 0.003 1 79 22 22 ASN CA C 52.608 0.011 1 80 22 22 ASN CB C 38.143 0.025 1 81 22 22 ASN N N 119.604 0.017 1 82 23 23 GLY H H 10.635 0.003 1 83 23 23 GLY CA C 45.049 0.016 1 84 23 23 GLY N N 112.862 0.032 1 85 24 24 TYR H H 7.656 0.003 1 86 24 24 TYR CA C 56.121 0.005 1 87 24 24 TYR CB C 43.026 0.021 1 88 24 24 TYR N N 116.149 0.008 1 89 25 25 ILE H H 10.150 0.002 1 90 25 25 ILE CA C 61.039 0.018 1 91 25 25 ILE CB C 39.097 0.021 1 92 25 25 ILE N N 127.496 0.029 1 93 26 26 SER H H 8.878 0.003 1 94 26 26 SER CA C 55.565 0.014 1 95 26 26 SER CB C 66.911 0.02 1 96 26 26 SER N N 123.301 0.028 1 97 27 27 ALA H H 9.194 0.003 1 98 27 27 ALA CA C 55.884 0.018 1 99 27 27 ALA CB C 17.981 0.004 1 100 27 27 ALA N N 122.980 0.014 1 101 28 28 ALA H H 8.216 0.003 1 102 28 28 ALA CA C 55.144 0.016 1 103 28 28 ALA CB C 18.324 0.019 1 104 28 28 ALA N N 118.493 0.008 1 105 29 29 GLU H H 7.872 0.003 1 106 29 29 GLU CA C 59.501 0.01 1 107 29 29 GLU CB C 29.093 0.003 1 108 29 29 GLU N N 120.429 0.014 1 109 30 30 LEU H H 8.479 0.003 1 110 30 30 LEU CA C 58.679 0.012 1 111 30 30 LEU CB C 41.776 0.009 1 112 30 30 LEU N N 121.164 0.028 1 113 31 31 ARG H H 8.690 0.003 1 114 31 31 ARG CA C 59.941 0.018 1 115 31 31 ARG CB C 30.467 0.01 1 116 31 31 ARG N N 117.932 0.017 1 117 32 32 HIS H H 8.030 0.003 1 118 32 32 HIS CA C 59.810 0.02 1 119 32 32 HIS CB C 30.281 0.012 1 120 32 32 HIS N N 119.281 0.01 1 121 33 33 VAL H H 8.087 0.003 1 122 33 33 VAL CA C 66.650 0.007 1 123 33 33 VAL CB C 31.741 0.016 1 124 33 33 VAL N N 119.252 0.012 1 125 34 34 MET H H 8.379 0.003 1 126 34 34 MET CA C 57.588 0.017 1 127 34 34 MET CB C 31.185 0.006 1 128 34 34 MET N N 116.189 0.02 1 129 35 35 THR H H 8.259 0.003 1 130 35 35 THR CA C 66.525 0.034 1 131 35 35 THR CB C 68.618 0.015 1 132 35 35 THR N N 115.752 0.013 1 133 36 36 ASN H H 7.798 0.002 1 134 36 36 ASN CA C 55.940 0.014 1 135 36 36 ASN CB C 38.179 0.009 1 136 36 36 ASN N N 122.779 0.041 1 137 37 37 LEU H H 7.842 0.003 1 138 37 37 LEU CA C 55.331 0.007 1 139 37 37 LEU CB C 42.243 0.019 1 140 37 37 LEU N N 118.817 0.013 1 141 38 38 GLY H H 7.807 0.004 1 142 38 38 GLY CA C 45.331 0.011 1 143 38 38 GLY N N 106.999 0.036 1 144 39 39 GLU H H 7.901 0.003 1 145 39 39 GLU CA C 55.191 0.006 1 146 39 39 GLU CB C 30.292 0.019 1 147 39 39 GLU N N 120.313 0.016 1 148 40 40 LYS H H 8.629 0.003 1 149 40 40 LYS CA C 55.490 0.01 1 150 40 40 LYS CB C 31.818 0.021 1 151 40 40 LYS N N 125.010 0.035 1 152 41 41 LEU H H 8.019 0.003 1 153 41 41 LEU CA C 53.827 0.009 1 154 41 41 LEU CB C 45.096 0.006 1 155 41 41 LEU N N 124.761 0.03 1 156 42 42 THR H H 9.226 0.004 1 157 42 42 THR CA C 60.623 0.008 1 158 42 42 THR CB C 71.213 0.019 1 159 42 42 THR N N 114.801 0.012 1 160 43 43 ASP H H 8.882 0.003 1 161 43 43 ASP CA C 57.975 0.01 1 162 43 43 ASP CB C 39.580 . 1 163 43 43 ASP N N 121.073 0.015 1 164 44 44 GLU H H 8.646 0.003 1 165 44 44 GLU CA C 59.942 0.02 1 166 44 44 GLU CB C 29.015 0.005 1 167 44 44 GLU N N 119.137 0.015 1 168 45 45 GLU H H 7.730 0.003 1 169 45 45 GLU CA C 59.301 0.016 1 170 45 45 GLU CB C 30.434 0.028 1 171 45 45 GLU N N 120.648 0.017 1 172 46 46 VAL H H 7.997 0.003 1 173 46 46 VAL CA C 66.884 0.008 1 174 46 46 VAL CB C 31.391 0.017 1 175 46 46 VAL N N 120.776 0.016 1 176 47 47 ASP H H 7.990 0.003 1 177 47 47 ASP CA C 57.584 0.021 1 178 47 47 ASP CB C 40.460 0.006 1 179 47 47 ASP N N 119.253 0.021 1 180 48 48 GLU H H 7.996 0.003 1 181 48 48 GLU CA C 59.115 0.013 1 182 48 48 GLU CB C 29.258 0.008 1 183 48 48 GLU N N 119.552 0.011 1 184 49 49 MET H H 7.794 0.003 1 185 49 49 MET CA C 59.729 0.012 1 186 49 49 MET CB C 33.718 0.016 1 187 49 49 MET N N 119.773 0.015 1 188 50 50 ILE H H 7.804 0.003 1 189 50 50 ILE CA C 63.042 0.012 1 190 50 50 ILE CB C 35.974 0.004 1 191 50 50 ILE N N 117.877 0.02 1 192 51 51 ARG H H 8.248 0.003 1 193 51 51 ARG CA C 59.707 0.01 1 194 51 51 ARG CB C 30.238 0.01 1 195 51 51 ARG N N 118.206 0.025 1 196 52 52 GLU H H 7.983 0.003 1 197 52 52 GLU CA C 58.623 0.015 1 198 52 52 GLU CB C 29.461 0.017 1 199 52 52 GLU N N 116.397 0.011 1 200 53 53 ALA H H 7.285 0.003 1 201 53 53 ALA CA C 51.870 0.012 1 202 53 53 ALA CB C 21.382 0.01 1 203 53 53 ALA N N 118.559 0.006 1 204 54 54 ASP H H 7.999 0.003 1 205 54 54 ASP CA C 54.093 0.013 1 206 54 54 ASP CB C 40.554 0.013 1 207 54 54 ASP N N 118.111 0.015 1 208 55 55 ILE H H 8.170 0.003 1 209 55 55 ILE CA C 63.528 0.007 1 210 55 55 ILE CB C 38.545 0.011 1 211 55 55 ILE N N 127.661 0.023 1 212 56 56 ASP H H 8.413 0.003 1 213 56 56 ASP CA C 53.975 0.018 1 214 56 56 ASP CB C 39.903 0.007 1 215 56 56 ASP N N 116.701 0.016 1 216 57 57 GLY H H 7.661 0.004 1 217 57 57 GLY CA C 47.457 0.008 1 218 57 57 GLY N N 108.809 0.039 1 219 58 58 ASP H H 8.390 0.003 1 220 58 58 ASP CA C 53.719 0.014 1 221 58 58 ASP CB C 40.022 0.02 1 222 58 58 ASP N N 120.987 0.022 1 223 59 59 GLY H H 10.289 0.003 1 224 59 59 GLY CA C 45.700 0.012 1 225 59 59 GLY N N 112.873 0.028 1 226 60 60 GLN H H 7.944 0.003 1 227 60 60 GLN CA C 53.205 0.007 1 228 60 60 GLN CB C 32.322 0.015 1 229 60 60 GLN N N 115.236 0.011 1 230 61 61 VAL H H 9.087 0.004 1 231 61 61 VAL CA C 61.723 0.01 1 232 61 61 VAL CB C 33.948 0.017 1 233 61 61 VAL N N 125.763 0.034 1 234 62 62 ASN H H 9.508 0.002 1 235 62 62 ASN CA C 50.984 0.018 1 236 62 62 ASN CB C 38.492 0.007 1 237 62 62 ASN N N 129.053 0.031 1 238 63 63 TYR H H 8.405 0.003 1 239 63 63 TYR CA C 62.583 0.009 1 240 63 63 TYR CB C 37.690 0.002 1 241 63 63 TYR N N 118.667 0.01 1 242 64 64 GLU H H 8.085 0.003 1 243 64 64 GLU CA C 60.288 0.025 1 244 64 64 GLU CB C 28.836 0.041 1 245 64 64 GLU N N 118.358 0.011 1 246 65 65 GLU H H 8.724 0.003 1 247 65 65 GLU CA C 58.683 0.018 1 248 65 65 GLU CB C 29.689 0.015 1 249 65 65 GLU N N 119.981 0.024 1 250 66 66 PHE H H 8.771 0.003 1 251 66 66 PHE CA C 62.115 0.008 1 252 66 66 PHE CB C 40.134 0.013 1 253 66 66 PHE N N 124.599 0.027 1 254 67 67 VAL H H 8.680 0.003 1 255 67 67 VAL CA C 66.960 0.009 1 256 67 67 VAL CB C 31.522 0.01 1 257 67 67 VAL N N 119.148 0.02 1 258 68 68 GLN H H 7.625 0.003 1 259 68 68 GLN CA C 58.891 0.015 1 260 68 68 GLN CB C 28.047 0.028 1 261 68 68 GLN N N 118.854 0.043 1 262 69 69 MET H H 7.560 0.003 1 263 69 69 MET CA C 57.606 0.002 1 264 69 69 MET CB C 31.087 0.007 1 265 69 69 MET N N 118.413 0.009 1 266 70 70 MET H H 7.788 0.003 1 267 70 70 MET CA C 56.017 0.006 1 268 70 70 MET CB C 32.450 0.006 1 269 70 70 MET N N 116.055 0.026 1 270 71 71 THR H H 7.594 0.003 1 271 71 71 THR CA C 62.232 0.014 1 272 71 71 THR CB C 70.138 0.019 1 273 71 71 THR N N 110.148 0.036 1 274 72 72 ALA H H 7.617 0.003 1 275 72 72 ALA CA C 52.970 0.011 1 276 72 72 ALA CB C 19.031 0.004 1 277 72 72 ALA N N 126.693 0.024 1 278 73 73 LYS H H 7.764 0.003 1 279 73 73 LYS CA C 57.378 0.01 1 280 73 73 LYS CB C 33.686 . 1 281 73 73 LYS N N 125.638 0.031 1 stop_ save_