data_15384 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Four-Alpha-Helix Bundle with Designed Anesthetic Binding Pockets II: Halothane Effects on Structure and Dynamics ; _BMRB_accession_number 15384 _BMRB_flat_file_name bmr15384.str _Entry_type new _Submission_date 2007-07-17 _Accession_date 2007-07-17 _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 Cui Tanxing . . 2 Bondarenko Vasyl . . 3 Ma Dejian . . 4 Canlas Christian . . 5 Brandon Nicole R. . 6 Johansson Jonas S. . 7 Tang Pei . . 8 Xu Yan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 347 "13C chemical shifts" 177 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-03 update BMRB 'complete entry citation' 2008-03-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Four-alpha-helix bundle with designed anesthetic binding pockets. Part I: structural and dynamical analyses' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18310240 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ma Dejian . . 2 Brandon N. R. . 3 Cui Tanxing . . 4 Bondarenko Vasyl . . 5 Canlas Christian R. . 6 Johansson Jonas S. . 7 Tang Pei . . 8 Xu Yan . . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_volume 94 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4454 _Page_last 4463 _Year 2008 _Details . loop_ _Keyword 'FOUR-ALPHA-HELIX BUNDLE' 'HOMO DIMER' 'ANESTHETIC BINDING' 'ALPHA HELIX' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '4HB homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '4HB, 1' $4HB '4HB, 2' $4HB Halothane $HLT 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_4HB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 4HB _Molecular_mass 6877.155 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 62 _Mol_residue_sequence ; MKKLREEAAKLFEEWKKLAE EAAKLLEGGGGGGGGELMKL CEEAAKKAEELFKLAEERLK KL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 LYS 4 LEU 5 ARG 6 GLU 7 GLU 8 ALA 9 ALA 10 LYS 11 LEU 12 PHE 13 GLU 14 GLU 15 TRP 16 LYS 17 LYS 18 LEU 19 ALA 20 GLU 21 GLU 22 ALA 23 ALA 24 LYS 25 LEU 26 LEU 27 GLU 28 GLY 29 GLY 30 GLY 31 GLY 32 GLY 33 GLY 34 GLY 35 GLY 36 GLU 37 LEU 38 MET 39 LYS 40 LEU 41 CYS 42 GLU 43 GLU 44 ALA 45 ALA 46 LYS 47 LYS 48 ALA 49 GLU 50 GLU 51 LEU 52 PHE 53 LYS 54 LEU 55 ALA 56 GLU 57 GLU 58 ARG 59 LEU 60 LYS 61 LYS 62 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-10 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 15021 Four-alpha-helix_bundle 100.00 62 100.00 100.00 8.56e-28 BMRB 17056 Aa2 100.00 62 100.00 100.00 8.56e-28 PDB 2I7U "Structural And Dynamical Analysis Of A Four-Alpha-Helix Bundle With Designed Anesthetic Binding Pockets" 100.00 62 100.00 100.00 8.56e-28 PDB 2JST "Four-Alpha-Helix Bundle With Designed Anesthetic Binding Pockets Ii: Halothane Effects On Structure And Dynamics" 100.00 62 100.00 100.00 8.56e-28 stop_ save_ ############# # Ligands # ############# save_HLT _Saveframe_category ligand _Mol_type non-polymer _Name_common "HLT (2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE)" _BMRB_code . _PDB_code HLT _Molecular_mass 197.382 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 21 21:34:19 2007 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons F1 F1 F N 0 . ? C2 C2 C N 0 . ? F2 F2 F N 0 . ? F3 F3 F N 0 . ? C1 C1 C R 0 . ? BR BR BR N 0 . ? CL CL CL N 0 . ? HC1 HC1 H N 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING F1 C2 ? ? SING C2 F2 ? ? SING C2 F3 ? ? SING C2 C1 ? ? SING C1 BR ? ? SING C1 CL ? ? SING C1 HC1 ? ? 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 $4HB . . . . . . 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 $4HB 'recombinant technology' . Escherichia coli 'BL21 codon plus DE3-RP' 'not applicable' 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 $4HB 0.5 mM '[U-13C; U-15N]' $HLT 2.2 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version '2.4 Rev 2006.095.11.35' loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.2.0 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_R1_8 _Saveframe_category NMR_applied_experiment _Experiment_name R1 _Sample_label $sample_1 save_ save_R2_9 _Saveframe_category NMR_applied_experiment _Experiment_name R2 _Sample_label $sample_1 save_ save_Heteronuclear_NOE_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'Heteronuclear NOE' _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 temperature 308 . K pH 4.5 . pH pressure 1 . atm 'ionic strength' 0 . M 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a 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 1H-15N HSQC' '3D 1H-15N NOESY' '3D HCCH-COSY' 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 '4HB, 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 1 1 MET CA C 55.158 0.020 1 2 1 1 MET CB C 33.162 0.020 1 3 2 2 LYS H H 8.820 0.001 1 4 2 2 LYS HA H 4.712 0.002 1 5 2 2 LYS HB2 H 1.837 0.009 2 6 2 2 LYS HB3 H 1.837 0.009 2 7 2 2 LYS HD2 H 1.837 0.002 2 8 2 2 LYS HD3 H 1.837 0.002 2 9 2 2 LYS HE2 H 3.041 0.002 2 10 2 2 LYS HE3 H 3.041 0.002 2 11 2 2 LYS HG2 H 1.527 0.002 2 12 2 2 LYS HG3 H 1.527 0.002 2 13 2 2 LYS CA C 56.681 0.020 1 14 2 2 LYS CB C 33.230 0.020 1 15 2 2 LYS CD C 33.230 0.020 1 16 2 2 LYS CE C 42.250 0.020 1 17 2 2 LYS CG C 24.700 0.020 1 18 2 2 LYS N N 124.654 0.026 1 19 3 3 LYS H H 8.592 0.002 1 20 3 3 LYS HA H 4.435 0.001 1 21 3 3 LYS HB2 H 1.862 0.005 2 22 3 3 LYS HB3 H 1.862 0.005 2 23 3 3 LYS HE2 H 3.055 0.002 2 24 3 3 LYS HE3 H 3.055 0.002 2 25 3 3 LYS HG2 H 1.509 0.002 2 26 3 3 LYS HG3 H 1.509 0.002 2 27 3 3 LYS CA C 56.969 0.020 1 28 3 3 LYS CB C 32.960 0.064 1 29 3 3 LYS CE C 42.130 0.020 1 30 3 3 LYS CG C 24.780 0.020 1 31 3 3 LYS N N 122.380 0.020 1 32 4 4 LEU H H 8.343 0.004 1 33 4 4 LEU HA H 4.384 0.001 1 34 4 4 LEU HB2 H 1.711 0.018 2 35 4 4 LEU HB3 H 1.711 0.018 2 36 4 4 LEU HD1 H 0.936 0.002 2 37 4 4 LEU HD2 H 0.936 0.002 2 38 4 4 LEU CA C 57.145 0.031 1 39 4 4 LEU CB C 42.384 0.049 1 40 4 4 LEU CD1 C 24.607 0.020 1 41 4 4 LEU CD2 C 24.607 0.020 1 42 4 4 LEU N N 123.205 0.139 1 43 5 5 ARG H H 8.404 0.001 1 44 5 5 ARG HA H 4.217 0.002 1 45 5 5 ARG HB2 H 1.920 0.003 2 46 5 5 ARG HB3 H 1.920 0.003 2 47 5 5 ARG HD2 H 3.246 0.002 2 48 5 5 ARG HD3 H 3.246 0.002 2 49 5 5 ARG HG2 H 2.000 0.001 2 50 5 5 ARG HG3 H 2.000 0.001 2 51 5 5 ARG CA C 58.700 0.020 1 52 5 5 ARG CB C 30.090 0.002 1 53 5 5 ARG CD C 43.280 0.020 1 54 5 5 ARG CG C 29.750 0.020 1 55 5 5 ARG N N 118.800 0.129 1 56 6 6 GLU H H 8.195 0.002 1 57 6 6 GLU HA H 4.154 0.008 1 58 6 6 GLU HB2 H 2.232 0.004 2 59 6 6 GLU HB3 H 2.232 0.004 2 60 6 6 GLU HG2 H 2.522 0.002 2 61 6 6 GLU HG3 H 2.522 0.002 2 62 6 6 GLU CA C 58.894 0.193 1 63 6 6 GLU CB C 28.937 0.025 1 64 6 6 GLU CG C 33.585 0.020 1 65 6 6 GLU N N 120.273 0.054 1 66 7 7 GLU H H 8.458 0.002 1 67 7 7 GLU HA H 4.144 0.002 1 68 7 7 GLU HB2 H 2.273 0.002 2 69 7 7 GLU HB3 H 2.273 0.002 2 70 7 7 GLU HG2 H 2.562 0.002 2 71 7 7 GLU HG3 H 2.562 0.002 2 72 7 7 GLU CA C 58.894 0.020 1 73 7 7 GLU CB C 28.937 0.173 1 74 7 7 GLU CG C 34.840 0.020 1 75 7 7 GLU N N 120.490 0.022 1 76 8 8 ALA H H 8.539 0.001 1 77 8 8 ALA HA H 4.019 0.007 1 78 8 8 ALA HB H 1.567 0.008 1 79 8 8 ALA CA C 55.220 0.051 1 80 8 8 ALA CB C 18.568 0.036 1 81 8 8 ALA N N 121.851 0.034 1 82 9 9 ALA H H 8.122 0.002 1 83 9 9 ALA HA H 3.987 0.002 1 84 9 9 ALA HB H 1.563 0.002 1 85 9 9 ALA CA C 55.544 0.194 1 86 9 9 ALA CB C 18.120 0.033 1 87 9 9 ALA N N 118.400 0.046 1 88 10 10 LYS H H 7.813 0.003 1 89 10 10 LYS HA H 4.110 0.001 1 90 10 10 LYS HB2 H 1.979 0.008 2 91 10 10 LYS HB3 H 1.979 0.008 2 92 10 10 LYS HE2 H 3.008 0.047 2 93 10 10 LYS HE3 H 3.008 0.047 2 94 10 10 LYS HG2 H 1.559 0.002 2 95 10 10 LYS HG3 H 1.559 0.002 2 96 10 10 LYS CA C 58.907 0.020 1 97 10 10 LYS CB C 32.435 0.011 1 98 10 10 LYS CE C 40.906 1.477 1 99 10 10 LYS CG C 24.830 0.020 1 100 10 10 LYS N N 117.700 0.027 1 101 11 11 LEU H H 7.978 0.001 1 102 11 11 LEU HA H 4.218 0.005 1 103 11 11 LEU HB2 H 1.951 0.005 2 104 11 11 LEU HB3 H 1.951 0.005 2 105 11 11 LEU HD1 H 0.915 0.002 2 106 11 11 LEU HD2 H 0.915 0.002 2 107 11 11 LEU HG H 1.815 0.002 1 108 11 11 LEU CA C 58.020 0.020 1 109 11 11 LEU CB C 41.998 0.070 1 110 11 11 LEU CG C 27.364 0.020 1 111 11 11 LEU N N 119.843 0.076 1 112 12 12 PHE H H 8.744 0.002 1 113 12 12 PHE HA H 4.456 0.011 1 114 12 12 PHE HB2 H 3.222 0.002 1 115 12 12 PHE HB3 H 3.330 0.002 1 116 12 12 PHE HD2 H 7.257 0.002 1 117 12 12 PHE CA C 60.240 0.175 1 118 12 12 PHE CB C 39.009 0.009 1 119 12 12 PHE N N 118.419 0.033 1 120 13 13 GLU H H 8.215 0.002 1 121 13 13 GLU HA H 4.139 0.002 1 122 13 13 GLU HB2 H 2.342 0.002 2 123 13 13 GLU HB3 H 2.342 0.002 2 124 13 13 GLU HG2 H 2.647 0.002 2 125 13 13 GLU HG3 H 2.647 0.002 2 126 13 13 GLU CA C 59.200 0.020 1 127 13 13 GLU CB C 28.876 0.020 1 128 13 13 GLU CG C 35.080 0.020 1 129 13 13 GLU N N 119.800 0.070 1 130 14 14 GLU H H 8.244 0.003 1 131 14 14 GLU HA H 4.077 0.008 1 132 14 14 GLU HB2 H 2.185 0.002 2 133 14 14 GLU HB3 H 2.185 0.002 2 134 14 14 GLU HG2 H 2.418 0.004 2 135 14 14 GLU HG3 H 2.418 0.004 2 136 14 14 GLU CA C 59.025 0.002 1 137 14 14 GLU CB C 28.876 0.030 1 138 14 14 GLU CG C 33.860 0.020 1 139 14 14 GLU N N 119.847 0.067 1 140 15 15 TRP H H 8.888 0.002 1 141 15 15 TRP HA H 4.226 0.002 1 142 15 15 TRP HB2 H 3.515 0.002 2 143 15 15 TRP HB3 H 3.515 0.002 2 144 15 15 TRP HE1 H 10.670 0.002 1 145 15 15 TRP CA C 60.038 0.020 1 146 15 15 TRP CB C 28.974 0.020 1 147 15 15 TRP N N 121.655 0.031 1 148 16 16 LYS H H 8.128 0.002 1 149 16 16 LYS HA H 4.000 0.001 1 150 16 16 LYS HB2 H 1.812 0.039 2 151 16 16 LYS HB3 H 1.812 0.039 2 152 16 16 LYS CA C 57.943 0.020 1 153 16 16 LYS CB C 32.317 0.035 1 154 16 16 LYS N N 121.100 0.002 1 155 17 17 LYS H H 7.860 0.002 1 156 17 17 LYS HA H 4.136 0.003 1 157 17 17 LYS HB2 H 1.959 0.011 2 158 17 17 LYS HB3 H 1.959 0.011 2 159 17 17 LYS HE2 H 3.017 0.002 2 160 17 17 LYS HE3 H 3.017 0.002 2 161 17 17 LYS HG2 H 1.510 0.002 2 162 17 17 LYS HG3 H 1.510 0.002 2 163 17 17 LYS CA C 59.678 0.020 1 164 17 17 LYS CB C 32.249 0.075 1 165 17 17 LYS CE C 40.520 0.020 1 166 17 17 LYS CG C 25.110 0.020 1 167 17 17 LYS N N 120.019 0.069 1 168 18 18 LEU H H 7.862 0.002 1 169 18 18 LEU HA H 4.202 0.001 1 170 18 18 LEU HB2 H 1.734 0.006 2 171 18 18 LEU HB3 H 1.734 0.006 2 172 18 18 LEU HD1 H 0.900 0.002 2 173 18 18 LEU HD2 H 0.900 0.002 2 174 18 18 LEU HG H 1.711 0.002 1 175 18 18 LEU CA C 57.583 0.020 1 176 18 18 LEU CB C 42.150 0.025 1 177 18 18 LEU CD1 C 25.229 0.020 1 178 18 18 LEU CD2 C 25.229 0.020 1 179 18 18 LEU CG C 24.780 0.020 1 180 18 18 LEU N N 120.145 0.001 1 181 19 19 ALA H H 8.272 0.002 1 182 19 19 ALA HA H 4.159 0.002 1 183 19 19 ALA HB H 1.610 0.020 1 184 19 19 ALA CA C 55.414 0.020 1 185 19 19 ALA CB C 18.381 0.030 1 186 19 19 ALA N N 121.588 0.091 1 187 20 20 GLU H H 8.468 0.001 1 188 20 20 GLU HA H 4.001 0.095 1 189 20 20 GLU HB2 H 1.861 0.004 2 190 20 20 GLU HB3 H 1.861 0.004 2 191 20 20 GLU HG2 H 2.007 0.002 2 192 20 20 GLU HG3 H 2.007 0.002 2 193 20 20 GLU CA C 59.503 0.020 1 194 20 20 GLU CB C 30.071 0.020 1 195 20 20 GLU N N 116.880 0.056 1 196 21 21 GLU H H 7.903 0.003 1 197 21 21 GLU HA H 4.120 0.002 1 198 21 21 GLU HB2 H 2.145 0.002 2 199 21 21 GLU HB3 H 2.145 0.002 2 200 21 21 GLU HG2 H 2.553 0.008 2 201 21 21 GLU HG3 H 2.553 0.008 2 202 21 21 GLU CA C 59.168 0.020 1 203 21 21 GLU CB C 29.291 0.038 1 204 21 21 GLU CG C 34.110 0.015 1 205 21 21 GLU N N 119.064 0.051 1 206 22 22 ALA H H 8.540 0.002 1 207 22 22 ALA HA H 3.686 0.022 1 208 22 22 ALA HB H 1.501 0.003 1 209 22 22 ALA CA C 55.226 0.082 1 210 22 22 ALA CB C 17.881 0.013 1 211 22 22 ALA N N 121.799 0.025 1 212 23 23 ALA H H 8.175 0.001 1 213 23 23 ALA HA H 4.053 0.002 1 214 23 23 ALA HB H 1.516 0.002 1 215 23 23 ALA CA C 55.505 0.020 1 216 23 23 ALA CB C 17.872 0.020 1 217 23 23 ALA N N 118.910 0.037 1 218 24 24 LYS H H 7.583 0.001 1 219 24 24 LYS HA H 4.032 0.004 1 220 24 24 LYS HB2 H 1.937 0.009 2 221 24 24 LYS HB3 H 1.937 0.009 2 222 24 24 LYS HD2 H 1.626 0.112 2 223 24 24 LYS HD3 H 1.626 0.112 2 224 24 24 LYS HE2 H 3.026 0.005 2 225 24 24 LYS HE3 H 3.026 0.005 2 226 24 24 LYS HG2 H 1.471 0.059 2 227 24 24 LYS HG3 H 1.471 0.059 2 228 24 24 LYS CA C 59.003 0.020 1 229 24 24 LYS CB C 32.278 0.157 1 230 24 24 LYS CD C 32.293 0.021 1 231 24 24 LYS CE C 42.220 0.033 1 232 24 24 LYS CG C 24.975 0.088 1 233 24 24 LYS N N 116.673 0.019 1 234 25 25 LEU H H 7.759 0.005 1 235 25 25 LEU HA H 4.069 0.003 1 236 25 25 LEU HB2 H 1.877 0.004 1 237 25 25 LEU HB3 H 1.633 0.002 1 238 25 25 LEU HD1 H 0.916 0.002 2 239 25 25 LEU HD2 H 0.916 0.002 2 240 25 25 LEU CA C 57.529 0.020 1 241 25 25 LEU CB C 42.164 0.087 1 242 25 25 LEU N N 119.794 0.063 1 243 26 26 LEU H H 8.602 0.002 1 244 26 26 LEU HA H 4.078 0.002 1 245 26 26 LEU HB2 H 1.990 0.002 2 246 26 26 LEU HB3 H 1.990 0.002 2 247 26 26 LEU HD1 H 0.863 0.002 2 248 26 26 LEU HD2 H 0.863 0.002 2 249 26 26 LEU HG H 1.766 0.002 1 250 26 26 LEU CA C 57.124 0.020 1 251 26 26 LEU CB C 42.190 0.020 1 252 26 26 LEU N N 117.624 0.020 1 253 27 27 GLU H H 7.985 0.019 1 254 27 27 GLU HA H 4.226 0.013 1 255 27 27 GLU HB2 H 2.182 0.002 2 256 27 27 GLU HB3 H 2.182 0.002 2 257 27 27 GLU HG2 H 2.596 0.008 2 258 27 27 GLU HG3 H 2.596 0.008 2 259 27 27 GLU CA C 57.345 0.109 1 260 27 27 GLU CB C 28.830 0.127 1 261 27 27 GLU CG C 34.432 0.049 1 262 27 27 GLU N N 117.260 0.137 1 263 28 28 GLY H H 7.842 0.002 1 264 28 28 GLY HA2 H 4.002 0.002 2 265 28 28 GLY HA3 H 4.002 0.002 2 266 28 28 GLY CA C 45.635 0.020 1 267 28 28 GLY N N 106.653 0.020 1 268 29 29 GLY H H 8.174 0.002 1 269 29 29 GLY HA2 H 4.051 0.002 2 270 29 29 GLY HA3 H 4.051 0.002 2 271 29 29 GLY CA C 45.553 0.024 1 272 29 29 GLY N N 108.205 0.020 1 273 30 30 GLY H H 8.114 0.002 1 274 30 30 GLY HA2 H 4.046 0.002 2 275 30 30 GLY HA3 H 4.046 0.002 2 276 30 30 GLY CA C 45.597 0.020 1 277 30 30 GLY N N 108.210 0.020 1 278 31 31 GLY H H 8.383 0.002 1 279 31 31 GLY HA2 H 4.055 0.002 2 280 31 31 GLY HA3 H 4.055 0.002 2 281 31 31 GLY CA C 45.522 0.020 1 282 31 31 GLY N N 108.610 0.020 1 283 32 32 GLY H H 8.421 0.002 1 284 32 32 GLY HA2 H 4.046 0.002 2 285 32 32 GLY HA3 H 4.046 0.002 2 286 32 32 GLY CA C 45.636 0.020 1 287 32 32 GLY N N 108.625 0.011 1 288 33 33 GLY H H 8.419 0.002 1 289 33 33 GLY HA2 H 4.046 0.002 2 290 33 33 GLY HA3 H 4.046 0.002 2 291 33 33 GLY CA C 45.631 0.020 1 292 33 33 GLY N N 108.625 0.010 1 293 34 34 GLY H H 8.565 0.002 1 294 34 34 GLY HA2 H 4.022 0.002 2 295 34 34 GLY HA3 H 4.022 0.002 2 296 34 34 GLY CA C 45.913 0.020 1 297 34 34 GLY N N 109.084 0.005 1 298 35 35 GLY H H 8.593 0.002 1 299 35 35 GLY HA2 H 4.022 0.002 2 300 35 35 GLY HA3 H 4.022 0.002 2 301 35 35 GLY CA C 46.874 0.020 1 302 35 35 GLY N N 108.933 0.020 1 303 36 36 GLU H H 8.254 0.002 1 304 36 36 GLU HA H 4.162 0.005 1 305 36 36 GLU HB2 H 2.131 0.008 2 306 36 36 GLU HB3 H 2.131 0.008 2 307 36 36 GLU HG2 H 2.452 0.002 2 308 36 36 GLU HG3 H 2.452 0.002 2 309 36 36 GLU CA C 58.954 0.014 1 310 36 36 GLU CB C 28.510 0.020 1 311 36 36 GLU CG C 34.690 0.020 1 312 36 36 GLU N N 121.640 0.022 1 313 37 37 LEU H H 8.060 0.002 1 314 37 37 LEU HA H 4.248 0.002 1 315 37 37 LEU HB2 H 1.709 0.002 2 316 37 37 LEU HB3 H 1.709 0.002 2 317 37 37 LEU HD1 H 0.993 0.002 2 318 37 37 LEU HD2 H 0.993 0.002 2 319 37 37 LEU HG H 1.705 0.002 1 320 37 37 LEU CA C 58.730 0.020 1 321 37 37 LEU CB C 42.250 0.020 1 322 37 37 LEU CD1 C 23.230 0.020 1 323 37 37 LEU CD2 C 23.230 0.020 1 324 37 37 LEU CG C 27.314 0.020 1 325 37 37 LEU N N 120.230 0.029 1 326 38 38 MET H H 8.274 0.001 1 327 38 38 MET HA H 4.046 0.005 1 328 38 38 MET HB2 H 1.918 0.016 2 329 38 38 MET HB3 H 1.918 0.016 2 330 38 38 MET HE H 2.093 0.002 1 331 38 38 MET HG2 H 2.669 0.002 2 332 38 38 MET HG3 H 2.669 0.002 2 333 38 38 MET CA C 59.806 0.051 1 334 38 38 MET CB C 32.207 0.015 1 335 38 38 MET CE C 17.486 0.020 1 336 38 38 MET CG C 31.181 0.020 1 337 38 38 MET N N 118.127 0.061 1 338 39 39 LYS H H 7.833 0.002 1 339 39 39 LYS HA H 4.197 0.002 1 340 39 39 LYS HB2 H 1.722 0.002 1 341 39 39 LYS HB3 H 1.978 0.002 1 342 39 39 LYS HE2 H 3.015 0.002 2 343 39 39 LYS HE3 H 3.015 0.002 2 344 39 39 LYS HG2 H 1.581 0.002 2 345 39 39 LYS HG3 H 1.581 0.002 2 346 39 39 LYS CA C 59.392 0.020 1 347 39 39 LYS CB C 32.176 0.020 1 348 39 39 LYS CE C 43.916 0.020 1 349 39 39 LYS CG C 25.300 0.020 1 350 39 39 LYS N N 118.661 0.016 1 351 40 40 LEU H H 8.086 0.001 1 352 40 40 LEU HA H 4.278 0.003 1 353 40 40 LEU HB2 H 1.939 0.002 1 354 40 40 LEU HB3 H 1.855 0.005 1 355 40 40 LEU HD1 H 0.934 0.002 2 356 40 40 LEU HD2 H 0.934 0.002 2 357 40 40 LEU HG H 1.877 0.092 1 358 40 40 LEU CA C 58.560 0.020 1 359 40 40 LEU CB C 42.045 0.029 1 360 40 40 LEU CD1 C 24.130 0.020 1 361 40 40 LEU CD2 C 24.130 0.020 1 362 40 40 LEU CG C 26.760 0.020 1 363 40 40 LEU N N 120.100 0.002 1 364 41 41 CYS H H 8.181 0.004 1 365 41 41 CYS HA H 4.130 0.001 1 366 41 41 CYS HB2 H 3.204 0.005 2 367 41 41 CYS HB3 H 3.204 0.005 2 368 41 41 CYS CA C 64.289 0.020 1 369 41 41 CYS CB C 27.088 0.020 1 370 41 41 CYS N N 117.308 0.025 1 371 42 42 GLU H H 8.254 0.001 1 372 42 42 GLU HA H 4.171 0.005 1 373 42 42 GLU HB2 H 2.236 0.002 2 374 42 42 GLU HB3 H 2.236 0.002 2 375 42 42 GLU HG2 H 2.508 0.002 2 376 42 42 GLU HG3 H 2.508 0.002 2 377 42 42 GLU CA C 58.594 0.019 1 378 42 42 GLU CB C 28.854 0.020 1 379 42 42 GLU CG C 34.334 0.020 1 380 42 42 GLU N N 119.400 0.016 1 381 43 43 GLU H H 8.510 0.002 1 382 43 43 GLU HA H 4.107 0.005 1 383 43 43 GLU HB2 H 2.162 0.022 2 384 43 43 GLU HB3 H 2.162 0.022 2 385 43 43 GLU HG2 H 2.385 0.002 2 386 43 43 GLU HG3 H 2.385 0.002 2 387 43 43 GLU CA C 58.906 0.011 1 388 43 43 GLU CB C 28.720 0.056 1 389 43 43 GLU N N 121.293 0.032 1 390 44 44 ALA H H 8.884 0.001 1 391 44 44 ALA HA H 3.924 0.002 1 392 44 44 ALA HB H 1.360 0.006 1 393 44 44 ALA CA C 55.208 0.026 1 394 44 44 ALA CB C 18.324 0.053 1 395 44 44 ALA N N 122.335 0.033 1 396 45 45 ALA H H 8.034 0.001 1 397 45 45 ALA HA H 4.195 0.006 1 398 45 45 ALA HB H 1.564 0.016 1 399 45 45 ALA CA C 55.043 0.020 1 400 45 45 ALA CB C 18.055 0.136 1 401 45 45 ALA N N 119.203 0.044 1 402 46 46 LYS H H 7.707 0.002 1 403 46 46 LYS HA H 4.191 0.002 1 404 46 46 LYS HB2 H 1.923 0.002 2 405 46 46 LYS HB3 H 1.923 0.002 2 406 46 46 LYS HE2 H 3.026 0.002 2 407 46 46 LYS HE3 H 3.026 0.002 2 408 46 46 LYS HG2 H 1.557 0.002 2 409 46 46 LYS HG3 H 1.557 0.002 2 410 46 46 LYS CA C 59.073 0.020 1 411 46 46 LYS CB C 32.601 0.020 1 412 46 46 LYS CE C 40.460 0.020 1 413 46 46 LYS CG C 25.250 0.020 1 414 46 46 LYS N N 118.640 0.063 1 415 47 47 LYS H H 8.158 0.002 1 416 47 47 LYS HA H 4.056 0.003 1 417 47 47 LYS HB2 H 2.002 0.012 2 418 47 47 LYS HB3 H 2.002 0.012 2 419 47 47 LYS HE2 H 3.019 0.002 2 420 47 47 LYS HE3 H 3.019 0.002 2 421 47 47 LYS HG2 H 1.626 0.002 2 422 47 47 LYS HG3 H 1.626 0.002 2 423 47 47 LYS CA C 59.537 0.020 1 424 47 47 LYS CB C 32.294 0.064 1 425 47 47 LYS CE C 40.210 0.020 1 426 47 47 LYS CG C 25.142 0.020 1 427 47 47 LYS N N 118.713 0.007 1 428 48 48 ALA H H 8.036 0.002 1 429 48 48 ALA HA H 4.271 0.002 1 430 48 48 ALA HB H 1.469 0.002 1 431 48 48 ALA CA C 55.690 0.020 1 432 48 48 ALA CB C 18.151 0.020 1 433 48 48 ALA N N 119.339 0.043 1 434 49 49 GLU H H 8.342 0.003 1 435 49 49 GLU HA H 4.035 0.002 1 436 49 49 GLU HB2 H 2.246 0.002 1 437 49 49 GLU HB3 H 2.192 0.002 1 438 49 49 GLU HG2 H 2.668 0.002 1 439 49 49 GLU HG3 H 2.240 0.003 1 440 49 49 GLU CA C 59.854 0.020 1 441 49 49 GLU CB C 28.212 0.013 1 442 49 49 GLU CG C 33.153 0.027 1 443 49 49 GLU N N 117.615 0.077 1 444 50 50 GLU H H 7.930 0.002 1 445 50 50 GLU HA H 4.284 0.001 1 446 50 50 GLU HB2 H 2.211 0.002 2 447 50 50 GLU HB3 H 2.211 0.002 2 448 50 50 GLU CA C 57.791 0.064 1 449 50 50 GLU CB C 28.714 0.020 1 450 50 50 GLU N N 117.916 0.081 1 451 51 51 LEU H H 8.117 0.004 1 452 51 51 LEU HA H 4.075 0.002 1 453 51 51 LEU HB2 H 1.739 0.004 2 454 51 51 LEU HB3 H 1.739 0.004 2 455 51 51 LEU HD1 H 0.914 0.002 2 456 51 51 LEU HD2 H 0.914 0.002 2 457 51 51 LEU HG H 1.735 0.002 1 458 51 51 LEU CA C 59.099 0.020 1 459 51 51 LEU CB C 41.755 0.161 1 460 51 51 LEU CD1 C 23.510 0.020 1 461 51 51 LEU CD2 C 23.510 0.020 1 462 51 51 LEU CG C 27.250 0.020 1 463 51 51 LEU N N 120.297 0.068 1 464 52 52 PHE H H 8.422 0.002 1 465 52 52 PHE HA H 4.258 0.002 1 466 52 52 PHE HB2 H 3.014 0.002 2 467 52 52 PHE HB3 H 3.014 0.002 2 468 52 52 PHE HD1 H 7.260 0.002 3 469 52 52 PHE HD2 H 7.260 0.002 3 470 52 52 PHE CA C 61.787 0.020 1 471 52 52 PHE CB C 38.388 0.020 1 472 52 52 PHE N N 118.000 0.020 1 473 53 53 LYS H H 8.084 0.005 1 474 53 53 LYS HA H 4.156 0.002 1 475 53 53 LYS HB2 H 1.953 0.037 2 476 53 53 LYS HB3 H 1.953 0.037 2 477 53 53 LYS HD2 H 1.743 0.002 2 478 53 53 LYS HD3 H 1.743 0.002 2 479 53 53 LYS HE2 H 3.017 0.002 2 480 53 53 LYS HE3 H 3.017 0.002 2 481 53 53 LYS HG2 H 1.498 0.002 2 482 53 53 LYS HG3 H 1.498 0.002 2 483 53 53 LYS CA C 59.510 0.020 1 484 53 53 LYS CB C 32.416 0.205 1 485 53 53 LYS CE C 40.520 0.020 1 486 53 53 LYS CG C 25.130 0.020 1 487 53 53 LYS N N 120.105 0.017 1 488 54 54 LEU H H 7.978 0.002 1 489 54 54 LEU HA H 4.300 0.002 1 490 54 54 LEU HB2 H 1.815 0.002 2 491 54 54 LEU HB3 H 1.815 0.002 2 492 54 54 LEU HD1 H 0.885 0.002 2 493 54 54 LEU HD2 H 0.885 0.002 2 494 54 54 LEU HG H 1.815 0.003 1 495 54 54 LEU CA C 58.020 0.020 1 496 54 54 LEU CB C 41.998 0.106 1 497 54 54 LEU CG C 27.364 0.020 1 498 54 54 LEU N N 119.843 0.003 1 499 55 55 ALA H H 8.538 0.002 1 500 55 55 ALA HA H 4.100 0.017 1 501 55 55 ALA HB H 1.480 0.005 1 502 55 55 ALA CA C 55.006 0.020 1 503 55 55 ALA CB C 17.746 0.049 1 504 55 55 ALA N N 121.400 0.171 1 505 56 56 GLU H H 8.303 0.001 1 506 56 56 GLU HA H 4.063 0.022 1 507 56 56 GLU HB2 H 2.204 0.002 1 508 56 56 GLU HB3 H 2.442 0.002 1 509 56 56 GLU HG2 H 2.444 0.007 2 510 56 56 GLU HG3 H 2.444 0.007 2 511 56 56 GLU CA C 59.144 0.016 1 512 56 56 GLU CB C 28.949 0.023 1 513 56 56 GLU CG C 35.311 0.028 1 514 56 56 GLU N N 116.799 0.009 1 515 57 57 GLU H H 7.905 0.002 1 516 57 57 GLU HA H 4.176 0.009 1 517 57 57 GLU HB2 H 2.200 0.002 2 518 57 57 GLU HB3 H 2.200 0.002 2 519 57 57 GLU CA C 58.800 0.006 1 520 57 57 GLU CB C 28.748 0.016 1 521 57 57 GLU N N 117.400 0.020 1 522 58 58 ARG H H 8.448 0.001 1 523 58 58 ARG HA H 4.227 0.002 1 524 58 58 ARG HB2 H 1.886 0.002 2 525 58 58 ARG HB3 H 1.886 0.002 2 526 58 58 ARG HD2 H 3.258 0.002 2 527 58 58 ARG HD3 H 3.258 0.002 2 528 58 58 ARG HG2 H 1.958 0.002 2 529 58 58 ARG HG3 H 1.958 0.002 2 530 58 58 ARG CA C 58.257 0.020 1 531 58 58 ARG CB C 30.048 0.020 1 532 58 58 ARG CD C 43.320 0.020 1 533 58 58 ARG CG C 30.280 0.020 1 534 58 58 ARG N N 124.042 0.004 1 535 59 59 LEU H H 8.093 0.002 1 536 59 59 LEU HA H 4.141 0.001 1 537 59 59 LEU HB2 H 1.585 0.003 2 538 59 59 LEU HB3 H 1.585 0.003 2 539 59 59 LEU HD1 H 0.766 0.002 2 540 59 59 LEU HD2 H 0.766 0.002 2 541 59 59 LEU CA C 56.646 0.020 1 542 59 59 LEU CB C 42.309 0.020 1 543 59 59 LEU CD1 C 25.483 0.020 1 544 59 59 LEU CD2 C 25.483 0.020 1 545 59 59 LEU N N 119.646 0.023 1 546 60 60 LYS H H 7.630 0.002 1 547 60 60 LYS HA H 4.211 0.002 1 548 60 60 LYS HB2 H 1.917 0.017 2 549 60 60 LYS HB3 H 1.917 0.017 2 550 60 60 LYS HD2 H 1.622 0.002 2 551 60 60 LYS HD3 H 1.622 0.002 2 552 60 60 LYS HE2 H 2.726 0.006 2 553 60 60 LYS HE3 H 2.726 0.006 2 554 60 60 LYS HG2 H 1.466 0.002 2 555 60 60 LYS HG3 H 1.466 0.002 2 556 60 60 LYS CA C 57.548 0.020 1 557 60 60 LYS CB C 32.909 0.109 1 558 60 60 LYS CD C 25.000 0.020 1 559 60 60 LYS CE C 39.324 0.020 1 560 60 60 LYS CG C 25.352 0.020 1 561 60 60 LYS N N 118.091 0.012 1 562 61 61 LYS H H 7.667 0.001 1 563 61 61 LYS HA H 4.362 0.002 1 564 61 61 LYS HB2 H 1.829 0.031 2 565 61 61 LYS HB3 H 1.829 0.031 2 566 61 61 LYS HE2 H 3.063 0.002 2 567 61 61 LYS HE3 H 3.063 0.002 2 568 61 61 LYS HG2 H 1.541 0.002 2 569 61 61 LYS HG3 H 1.541 0.002 2 570 61 61 LYS CA C 56.170 0.020 1 571 61 61 LYS CB C 32.941 0.019 1 572 61 61 LYS CD C 25.000 0.020 1 573 61 61 LYS CE C 40.626 0.020 1 574 61 61 LYS N N 119.491 0.058 1 575 62 62 LEU H H 7.691 0.002 1 576 62 62 LEU HA H 4.282 0.003 1 577 62 62 LEU HB2 H 1.679 0.006 2 578 62 62 LEU HB3 H 1.679 0.006 2 579 62 62 LEU HD1 H 0.917 0.002 2 580 62 62 LEU HD2 H 0.917 0.002 2 581 62 62 LEU CA C 56.167 0.020 1 582 62 62 LEU CB C 43.039 0.020 1 583 62 62 LEU CD1 C 24.480 0.020 1 584 62 62 LEU CD2 C 24.480 0.020 1 585 62 62 LEU N N 126.659 0.002 1 stop_ save_