data_15021 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural and Dynamical Analysis of a Four-Alpha-Helix Bundle with Designed Anesthetic Binding Pockets ; _BMRB_accession_number 15021 _BMRB_flat_file_name bmr15021.str _Entry_type new _Submission_date 2006-11-10 _Accession_date 2006-11-10 _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 Ma D. . . 2 Brandon N. . . 3 Cui T. . . 4 Bondarenko V. . . 5 Canlas C. . . 6 Johansson J. . . 7 Tang P. . . 8 Xu Y. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 360 "13C chemical shifts" 206 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-24 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citations _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 D. . . 2 Brandon N. R. . 3 Cui T. . . 4 Bondarenko V. . . 5 Canlas C. . . 6 Johansson J. S. . 7 Tang P. . . 8 Xu Y. . . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_volume 94 _Journal_issue 11 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4454 _Page_last 4463 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name homodimer _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $Four-alpha-helix_bundle stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Four-alpha-helix_bundle _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Four-alpha-helix_bundle _Molecular_mass . _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 15384 4HB 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Four-alpha-helix_bundle . . . . . . 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 $Four-alpha-helix_bundle 'recombinant technology' . . . . pET-11a $Four-alpha-helix_bundle 'recombinant technology' . . . . pET-11a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '0.5mM 4HB U-15N,13C, 90% H2O, 10% D2O, 0.2mM DSS' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Four-alpha-helix_bundle 0.5 mM '[U-100% 13C; U-100% 15N]' DSS 0.2 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, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.110 loop_ _Vendor _Address _Electronic_address 'Goddard, TD; Kneller, DG' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.2.0 loop_ _Vendor _Address _Electronic_address 'H. Moseley; D. Zimmerman; C. Kulikowski; G. Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_MONTE _Saveframe_category software _Name MONTE _Version 2.02 loop_ _Vendor _Address _Electronic_address 'Hitchens, T.K.; Lukin, J.A.; Zhan, Y.; Rule, G.S.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_nmr_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ save_nmr_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 _Details . save_ save_nmr_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample save_ save_CBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample save_ save_2D_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample save_ save_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _Sample_label $sample save_ save_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample save_ save_HNCOCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label $sample save_ save_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label $sample save_ save_HBHANH_11 _Saveframe_category NMR_applied_experiment _Experiment_name HBHANH _Sample_label $sample save_ save_R1_Relaxation_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'R1 Relaxation' _Sample_label $sample save_ save_R2_Relaxation_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'R2 Relaxation' _Sample_label $sample save_ save_Heteronuclear_NOE_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'Heteronuclear NOE' _Sample_label $sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 4.5 . pH pressure 1 . atm temperature 308 . 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 H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144953 DSS N 15 'methyl protons' ppm 0 internal 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 CBCACONH HNCO HNCA HSQC stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'subunit 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 HE H 2.111 0.010 1 2 1 1 MET C C 172.500 0.100 1 3 1 1 MET CA C 55.427 0.100 1 4 1 1 MET CB C 33.395 0.100 1 5 1 1 MET CE C 13.742 0.100 1 6 2 2 LYS H H 8.806 0.010 1 7 2 2 LYS HA H 4.326 0.073 1 8 2 2 LYS HB2 H 1.979 0.020 2 9 2 2 LYS HB3 H 1.732 0.010 2 10 2 2 LYS HG2 H 1.238 0.010 2 11 2 2 LYS HG3 H 1.238 0.010 2 12 2 2 LYS HD2 H 1.649 0.010 2 13 2 2 LYS HD3 H 1.649 0.010 2 14 2 2 LYS C C 176.394 0.100 1 15 2 2 LYS CA C 57.098 0.100 1 16 2 2 LYS CB C 33.293 0.100 1 17 2 2 LYS CD C 30.075 0.100 1 18 2 2 LYS N N 124.851 0.100 1 19 3 3 LYS H H 8.514 0.010 1 20 3 3 LYS HA H 4.462 0.010 1 21 3 3 LYS HB2 H 1.928 0.010 2 22 3 3 LYS HB3 H 1.928 0.010 2 23 3 3 LYS HG2 H 1.271 0.010 2 24 3 3 LYS HG3 H 1.271 0.010 2 25 3 3 LYS HD2 H 1.561 0.010 2 26 3 3 LYS HD3 H 1.561 0.010 2 27 3 3 LYS HE2 H 3.054 0.010 2 28 3 3 LYS HE3 H 3.054 0.010 2 29 3 3 LYS C C 179.355 0.100 1 30 3 3 LYS CA C 57.439 0.100 1 31 3 3 LYS CB C 33.549 0.100 1 32 3 3 LYS CG C 25.000 0.100 1 33 3 3 LYS CD C 31.710 0.100 1 34 3 3 LYS CE C 42.270 0.100 1 35 3 3 LYS N N 122.754 0.100 1 36 4 4 LEU H H 8.309 0.010 1 37 4 4 LEU HA H 4.325 0.010 1 38 4 4 LEU HB2 H 1.707 0.010 2 39 4 4 LEU HB3 H 1.707 0.010 2 40 4 4 LEU HG H 1.618 0.010 1 41 4 4 LEU HD1 H 0.968 0.010 2 42 4 4 LEU HD2 H 0.968 0.010 2 43 4 4 LEU C C 177.600 0.100 1 44 4 4 LEU CA C 55.658 0.100 1 45 4 4 LEU CB C 42.794 0.100 1 46 4 4 LEU CD1 C 24.620 0.100 2 47 4 4 LEU N N 122.195 0.100 1 48 5 5 ARG H H 8.162 0.010 1 49 5 5 ARG HA H 4.274 0.177 1 50 5 5 ARG HB2 H 1.948 0.010 2 51 5 5 ARG HB3 H 1.979 0.010 2 52 5 5 ARG HG2 H 1.746 0.011 2 53 5 5 ARG HG3 H 1.746 0.011 2 54 5 5 ARG HD2 H 3.270 0.023 2 55 5 5 ARG HD3 H 3.270 0.023 2 56 5 5 ARG C C 177.200 0.100 1 57 5 5 ARG CA C 59.490 0.100 1 58 5 5 ARG CB C 32.180 2.159 1 59 5 5 ARG CG C 27.299 0.100 1 60 5 5 ARG CD C 43.447 0.100 1 61 5 5 ARG N N 119.500 0.100 1 62 6 6 GLU H H 8.159 0.010 1 63 6 6 GLU HA H 4.065 0.010 1 64 6 6 GLU HB2 H 2.019 0.010 2 65 6 6 GLU HB3 H 2.019 0.010 2 66 6 6 GLU HG2 H 2.291 0.022 2 67 6 6 GLU HG3 H 2.291 0.022 2 68 6 6 GLU C C 178.452 0.100 1 69 6 6 GLU CA C 59.156 0.100 1 70 6 6 GLU CB C 28.376 0.100 1 71 6 6 GLU CG C 33.144 0.100 1 72 6 6 GLU N N 119.385 0.100 1 73 7 7 GLU H H 8.319 0.010 1 74 7 7 GLU HA H 4.308 0.084 1 75 7 7 GLU HB2 H 2.069 0.010 2 76 7 7 GLU HB3 H 2.069 0.010 2 77 7 7 GLU HG2 H 2.305 0.010 2 78 7 7 GLU HG3 H 2.305 0.010 2 79 7 7 GLU C C 178.593 0.100 1 80 7 7 GLU CA C 58.882 0.100 1 81 7 7 GLU CB C 28.945 0.100 1 82 7 7 GLU CG C 33.263 0.100 1 83 7 7 GLU N N 119.619 0.100 1 84 8 8 ALA H H 8.322 0.010 1 85 8 8 ALA HA H 4.138 0.148 1 86 8 8 ALA HB H 1.495 0.022 1 87 8 8 ALA C C 178.499 0.100 1 88 8 8 ALA CA C 55.196 0.115 1 89 8 8 ALA CB C 18.806 0.242 1 90 8 8 ALA N N 121.847 0.100 1 91 9 9 ALA H H 8.095 0.010 1 92 9 9 ALA HA H 4.236 0.041 1 93 9 9 ALA HB H 1.516 0.010 1 94 9 9 ALA C C 180.166 0.100 1 95 9 9 ALA CA C 54.380 0.100 1 96 9 9 ALA CB C 18.430 0.100 1 97 9 9 ALA N N 118.600 0.100 1 98 10 10 LYS H H 7.814 0.010 1 99 10 10 LYS HA H 4.121 0.020 1 100 10 10 LYS HB2 H 1.988 0.010 2 101 10 10 LYS HB3 H 1.988 0.010 2 102 10 10 LYS HG2 H 1.482 0.015 2 103 10 10 LYS HG3 H 1.482 0.015 2 104 10 10 LYS HD2 H 1.907 0.010 2 105 10 10 LYS HD3 H 1.907 0.010 2 106 10 10 LYS HE2 H 3.053 0.010 2 107 10 10 LYS HE3 H 3.053 0.010 2 108 10 10 LYS C C 179.134 0.100 1 109 10 10 LYS CA C 59.347 0.100 1 110 10 10 LYS CB C 32.430 0.207 1 111 10 10 LYS CE C 39.226 0.153 1 112 10 10 LYS N N 117.743 0.100 1 113 11 11 LEU H H 7.799 0.010 1 114 11 11 LEU HA H 4.170 0.014 1 115 11 11 LEU HB2 H 1.962 0.017 2 116 11 11 LEU HB3 H 1.962 0.017 2 117 11 11 LEU HG H 1.532 0.010 1 118 11 11 LEU HD1 H 0.930 0.010 2 119 11 11 LEU HD2 H 0.930 0.010 2 120 11 11 LEU CA C 58.031 0.107 1 121 11 11 LEU CB C 41.608 0.100 1 122 11 11 LEU CG C 25.138 0.100 1 123 11 11 LEU N N 120.756 0.100 1 124 12 12 PHE H H 8.812 0.010 1 125 12 12 PHE HA H 4.431 0.092 1 126 12 12 PHE HB2 H 3.312 0.013 2 127 12 12 PHE HB3 H 3.161 0.010 2 128 12 12 PHE HD1 H 7.320 0.010 3 129 12 12 PHE HD2 H 7.320 0.010 3 130 12 12 PHE C C 176.530 0.100 1 131 12 12 PHE CA C 61.846 0.100 1 132 12 12 PHE CB C 38.617 0.100 1 133 12 12 PHE N N 118.505 0.100 1 134 13 13 GLU H H 8.272 0.010 1 135 13 13 GLU HA H 4.065 0.010 1 136 13 13 GLU HB2 H 2.019 0.010 2 137 13 13 GLU HB3 H 2.019 0.010 2 138 13 13 GLU HG2 H 2.291 0.022 2 139 13 13 GLU HG3 H 2.291 0.022 2 140 13 13 GLU C C 178.452 0.100 1 141 13 13 GLU CA C 59.570 0.100 1 142 13 13 GLU CB C 28.620 0.100 1 143 13 13 GLU CG C 33.144 0.100 1 144 13 13 GLU N N 119.766 0.100 1 145 14 14 GLU H H 8.317 0.010 1 146 14 14 GLU HA H 4.131 0.059 1 147 14 14 GLU HB2 H 2.005 0.200 2 148 14 14 GLU HB3 H 2.005 0.200 2 149 14 14 GLU HG2 H 2.224 0.010 2 150 14 14 GLU HG3 H 2.224 0.010 2 151 14 14 GLU C C 178.700 0.100 1 152 14 14 GLU CA C 58.899 0.100 1 153 14 14 GLU CB C 28.692 0.100 1 154 14 14 GLU N N 120.361 0.100 1 155 15 15 TRP H H 8.924 0.010 1 156 15 15 TRP HA H 4.156 0.042 1 157 15 15 TRP HB2 H 3.514 0.031 2 158 15 15 TRP HB3 H 3.166 0.010 2 159 15 15 TRP HE3 H 7.142 0.010 1 160 15 15 TRP HZ2 H 7.123 0.010 4 161 15 15 TRP HZ3 H 7.082 0.010 4 162 15 15 TRP HH2 H 7.120 0.010 4 163 15 15 TRP C C 177.925 0.100 1 164 15 15 TRP CA C 58.770 0.100 1 165 15 15 TRP CB C 28.687 0.216 1 166 15 15 TRP N N 121.400 0.100 1 167 16 16 LYS H H 7.957 0.010 1 168 16 16 LYS HA H 4.256 0.010 1 169 16 16 LYS HB2 H 1.961 0.045 2 170 16 16 LYS HB3 H 1.961 0.045 2 171 16 16 LYS HD2 H 1.746 0.010 2 172 16 16 LYS HD3 H 1.746 0.010 2 173 16 16 LYS HE2 H 3.049 0.010 2 174 16 16 LYS HE3 H 3.049 0.010 2 175 16 16 LYS C C 178.414 0.100 1 176 16 16 LYS CA C 58.293 0.100 1 177 16 16 LYS CB C 32.597 0.100 1 178 16 16 LYS CD C 29.227 0.100 1 179 16 16 LYS N N 118.010 0.100 1 180 17 17 LYS H H 7.869 0.010 1 181 17 17 LYS HA H 4.183 0.010 1 182 17 17 LYS HB2 H 2.002 0.019 2 183 17 17 LYS HB3 H 2.002 0.019 2 184 17 17 LYS HE2 H 2.868 0.010 2 185 17 17 LYS HE3 H 2.868 0.010 2 186 17 17 LYS C C 179.887 0.100 1 187 17 17 LYS CA C 59.965 0.100 1 188 17 17 LYS CB C 32.338 0.129 1 189 17 17 LYS N N 119.926 0.100 1 190 18 18 LEU H H 7.865 0.010 1 191 18 18 LEU HA H 4.050 0.010 1 192 18 18 LEU HB2 H 1.576 0.013 2 193 18 18 LEU HB3 H 1.576 0.013 2 194 18 18 LEU HD1 H 0.803 0.010 2 195 18 18 LEU HD2 H 0.803 0.010 2 196 18 18 LEU CA C 57.704 0.100 1 197 18 18 LEU CB C 42.016 0.151 1 198 18 18 LEU N N 120.057 0.100 1 199 19 19 ALA H H 8.457 0.010 1 200 19 19 ALA HA H 3.983 0.022 1 201 19 19 ALA HB H 1.527 0.026 1 202 19 19 ALA C C 179.037 0.100 1 203 19 19 ALA CA C 55.442 0.100 1 204 19 19 ALA CB C 18.359 0.100 1 205 19 19 ALA N N 121.187 0.100 1 206 20 20 GLU H H 8.377 0.010 1 207 20 20 GLU HA H 4.072 0.112 1 208 20 20 GLU HB2 H 2.172 0.016 2 209 20 20 GLU HB3 H 2.172 0.016 2 210 20 20 GLU HG2 H 2.494 0.010 2 211 20 20 GLU HG3 H 2.494 0.010 2 212 20 20 GLU C C 179.320 0.100 1 213 20 20 GLU CA C 59.827 0.100 1 214 20 20 GLU CB C 28.632 0.100 1 215 20 20 GLU N N 116.558 0.100 1 216 21 21 GLU H H 8.144 0.010 1 217 21 21 GLU HA H 4.065 0.172 1 218 21 21 GLU HB2 H 2.078 0.041 2 219 21 21 GLU HB3 H 2.078 0.041 2 220 21 21 GLU HG2 H 2.481 0.010 2 221 21 21 GLU HG3 H 2.481 0.010 2 222 21 21 GLU C C 178.799 0.100 1 223 21 21 GLU CA C 58.828 0.256 1 224 21 21 GLU CB C 28.617 0.100 1 225 21 21 GLU N N 119.950 0.100 1 226 22 22 ALA H H 8.650 0.010 1 227 22 22 ALA HA H 3.885 0.067 1 228 22 22 ALA HB H 1.250 0.156 1 229 22 22 ALA C C 178.200 0.100 1 230 22 22 ALA CA C 55.521 0.310 1 231 22 22 ALA CB C 17.568 0.100 1 232 22 22 ALA N N 121.913 0.100 1 233 23 23 ALA H H 8.101 0.010 1 234 23 23 ALA HA H 4.048 0.053 1 235 23 23 ALA HB H 1.610 0.021 1 236 23 23 ALA C C 179.476 0.100 1 237 23 23 ALA CA C 55.969 0.124 1 238 23 23 ALA CB C 18.064 0.100 1 239 23 23 ALA N N 119.810 0.100 1 240 24 24 LYS H H 7.707 0.010 1 241 24 24 LYS HA H 4.047 0.030 1 242 24 24 LYS HB2 H 1.969 0.010 2 243 24 24 LYS HB3 H 1.969 0.010 2 244 24 24 LYS HG2 H 1.541 0.010 2 245 24 24 LYS HG3 H 1.541 0.010 2 246 24 24 LYS HD2 H 1.736 0.010 2 247 24 24 LYS HD3 H 1.736 0.010 2 248 24 24 LYS HE2 H 3.032 0.010 2 249 24 24 LYS HE3 H 3.032 0.010 2 250 24 24 LYS C C 179.941 0.100 1 251 24 24 LYS CA C 59.503 0.100 1 252 24 24 LYS CB C 32.454 0.152 1 253 24 24 LYS CG C 21.074 0.100 1 254 24 24 LYS CE C 38.248 0.100 9 255 24 24 LYS N N 116.577 0.100 1 256 25 25 LEU H H 7.787 0.010 1 257 25 25 LEU HA H 4.201 0.016 1 258 25 25 LEU HB2 H 1.649 0.010 2 259 25 25 LEU HB3 H 1.649 0.010 2 260 25 25 LEU HD1 H 0.327 0.010 2 261 25 25 LEU HD2 H 0.327 0.010 2 262 25 25 LEU C C 180.278 0.100 1 263 25 25 LEU CA C 57.820 0.100 1 264 25 25 LEU CB C 42.439 0.143 1 265 25 25 LEU N N 119.918 0.100 1 266 26 26 LEU H H 8.351 0.010 1 267 26 26 LEU HA H 4.087 0.037 1 268 26 26 LEU HB2 H 1.607 0.010 2 269 26 26 LEU HB3 H 1.607 0.010 2 270 26 26 LEU HD1 H 0.706 0.010 2 271 26 26 LEU HD2 H 0.706 0.010 2 272 26 26 LEU C C 178.819 0.100 1 273 26 26 LEU CA C 57.551 0.148 1 274 26 26 LEU CB C 42.110 0.426 1 275 26 26 LEU N N 119.400 0.100 1 276 27 27 GLU H H 7.984 0.010 1 277 27 27 GLU HA H 4.307 0.021 1 278 27 27 GLU HB2 H 2.223 0.024 2 279 27 27 GLU HB3 H 2.223 0.024 2 280 27 27 GLU HG2 H 2.589 0.010 2 281 27 27 GLU HG3 H 2.589 0.010 2 282 27 27 GLU C C 177.188 0.100 1 283 27 27 GLU CA C 57.110 0.100 1 284 27 27 GLU CB C 28.796 0.134 1 285 27 27 GLU CG C 33.613 0.100 1 286 27 27 GLU N N 116.598 0.100 1 287 28 28 GLY H H 7.748 0.010 1 288 28 28 GLY HA2 H 4.127 0.010 2 289 28 28 GLY HA3 H 4.127 0.010 2 290 28 28 GLY C C 174.992 0.100 1 291 28 28 GLY CA C 45.813 0.100 1 292 28 28 GLY N N 106.581 0.100 1 293 29 29 GLY H H 8.163 0.010 1 294 29 29 GLY HA2 H 4.094 0.010 2 295 29 29 GLY HA3 H 4.094 0.010 2 296 29 29 GLY C C 175.241 0.100 1 297 29 29 GLY CA C 45.043 0.179 1 298 29 29 GLY N N 108.173 0.100 1 299 30 30 GLY H H 8.098 0.010 1 300 30 30 GLY HA2 H 4.093 0.010 2 301 30 30 GLY HA3 H 4.093 0.010 2 302 30 30 GLY C C 175.087 0.100 1 303 30 30 GLY CA C 45.768 0.100 1 304 30 30 GLY N N 108.253 0.100 1 305 31 31 GLY H H 8.355 0.010 1 306 31 31 GLY HA2 H 4.091 0.010 2 307 31 31 GLY HA3 H 4.091 0.010 2 308 31 31 GLY CA C 45.743 0.100 1 309 31 31 GLY N N 108.685 0.100 1 310 32 32 GLY H H 8.396 0.010 1 311 32 32 GLY HA2 H 4.094 0.010 2 312 32 32 GLY HA3 H 4.094 0.010 2 313 32 32 GLY C C 174.937 0.100 1 314 32 32 GLY CA C 45.700 0.100 1 315 32 32 GLY N N 108.531 0.100 1 316 33 33 GLY H H 8.394 0.010 1 317 33 33 GLY HA2 H 4.116 0.010 2 318 33 33 GLY HA3 H 4.116 0.010 2 319 33 33 GLY C C 175.402 0.100 1 320 33 33 GLY CA C 45.700 0.100 1 321 33 33 GLY N N 108.574 0.100 1 322 34 34 GLY H H 8.571 0.010 1 323 34 34 GLY HA2 H 4.103 0.010 2 324 34 34 GLY HA3 H 4.103 0.010 2 325 34 34 GLY C C 175.451 0.100 1 326 34 34 GLY CA C 46.927 0.161 1 327 34 34 GLY N N 109.145 0.100 1 328 35 35 GLY H H 8.613 0.010 1 329 35 35 GLY HA2 H 4.103 0.010 2 330 35 35 GLY HA3 H 4.103 0.010 2 331 35 35 GLY C C 176.132 0.100 1 332 35 35 GLY CA C 46.927 0.161 1 333 35 35 GLY N N 109.213 0.100 1 334 36 36 GLU H H 8.244 0.010 1 335 36 36 GLU HA H 4.241 0.019 1 336 36 36 GLU HB2 H 2.179 0.014 2 337 36 36 GLU HB3 H 2.179 0.014 2 338 36 36 GLU HG2 H 2.500 0.010 2 339 36 36 GLU HG3 H 2.500 0.010 2 340 36 36 GLU C C 177.830 0.100 1 341 36 36 GLU CA C 58.677 0.183 1 342 36 36 GLU CB C 28.400 0.100 1 343 36 36 GLU CG C 34.201 0.100 1 344 36 36 GLU N N 121.476 0.100 1 345 37 37 LEU H H 8.094 0.010 1 346 37 37 LEU HA H 4.151 0.013 1 347 37 37 LEU HB2 H 1.771 0.021 2 348 37 37 LEU HB3 H 1.771 0.021 2 349 37 37 LEU HD1 H 0.919 0.010 2 350 37 37 LEU HD2 H 0.919 0.010 2 351 37 37 LEU C C 178.996 0.100 1 352 37 37 LEU CA C 58.427 0.100 1 353 37 37 LEU CB C 42.022 0.340 1 354 37 37 LEU CD1 C 21.071 0.100 2 355 37 37 LEU N N 119.885 0.100 1 356 38 38 MET H H 8.295 0.010 1 357 38 38 MET HA H 4.122 0.037 1 358 38 38 MET HB2 H 1.991 0.010 2 359 38 38 MET HB3 H 1.991 0.010 2 360 38 38 MET HG2 H 2.667 0.010 2 361 38 38 MET HG3 H 2.667 0.010 2 362 38 38 MET HE H 2.171 0.010 1 363 38 38 MET C C 178.187 0.100 1 364 38 38 MET CA C 59.645 0.100 1 365 38 38 MET CB C 32.650 0.100 1 366 38 38 MET CE C 13.018 0.100 1 367 38 38 MET N N 118.587 0.100 1 368 39 39 LYS H H 7.827 0.010 1 369 39 39 LYS HA H 4.073 0.010 1 370 39 39 LYS HB2 H 1.727 0.010 2 371 39 39 LYS HB3 H 1.727 0.010 2 372 39 39 LYS HG2 H 1.477 0.010 2 373 39 39 LYS HG3 H 1.477 0.010 2 374 39 39 LYS HD2 H 1.738 0.013 2 375 39 39 LYS HD3 H 1.738 0.013 2 376 39 39 LYS HE2 H 3.043 0.010 2 377 39 39 LYS HE3 H 3.043 0.010 2 378 39 39 LYS CA C 59.910 0.100 1 379 39 39 LYS CB C 32.820 0.247 1 380 39 39 LYS CG C 20.793 0.100 1 381 39 39 LYS CD C 31.210 0.100 1 382 39 39 LYS CE C 42.242 0.100 1 383 39 39 LYS N N 119.400 0.100 1 384 40 40 LEU H H 8.144 0.010 1 385 40 40 LEU HA H 4.226 0.014 1 386 40 40 LEU HB2 H 1.695 0.032 2 387 40 40 LEU HB3 H 1.695 0.032 2 388 40 40 LEU HD1 H 0.922 0.010 2 389 40 40 LEU HD2 H 0.922 0.010 2 390 40 40 LEU C C 180.100 0.100 1 391 40 40 LEU CA C 57.717 0.100 1 392 40 40 LEU CB C 42.334 0.274 1 393 40 40 LEU N N 119.996 0.100 1 394 41 41 CYS H H 8.490 0.010 1 395 41 41 CYS HA H 4.013 0.027 1 396 41 41 CYS HB2 H 3.226 0.010 2 397 41 41 CYS HB3 H 2.800 0.010 2 398 41 41 CYS C C 178.200 0.100 1 399 41 41 CYS CA C 65.200 0.100 1 400 41 41 CYS CB C 27.050 0.100 1 401 41 41 CYS N N 117.460 0.100 1 402 42 42 GLU H H 8.152 0.010 1 403 42 42 GLU HA H 4.111 0.011 1 404 42 42 GLU HB2 H 2.167 0.087 2 405 42 42 GLU HB3 H 2.167 0.087 2 406 42 42 GLU HG2 H 2.300 0.010 2 407 42 42 GLU HG3 H 2.300 0.010 2 408 42 42 GLU C C 177.888 0.100 1 409 42 42 GLU CA C 58.620 0.100 1 410 42 42 GLU CB C 28.460 0.100 1 411 42 42 GLU N N 119.950 0.144 1 412 43 43 GLU H H 8.440 0.010 1 413 43 43 GLU HA H 4.095 0.015 1 414 43 43 GLU HB2 H 1.577 0.036 2 415 43 43 GLU HB3 H 1.577 0.036 2 416 43 43 GLU HG2 H 2.303 0.010 2 417 43 43 GLU HG3 H 2.303 0.010 2 418 43 43 GLU CA C 59.047 0.100 1 419 43 43 GLU CB C 28.460 0.100 1 420 43 43 GLU N N 120.900 0.100 1 421 44 44 ALA H H 8.449 0.010 1 422 44 44 ALA HA H 4.187 0.011 1 423 44 44 ALA HB H 1.577 0.010 1 424 44 44 ALA C C 178.200 0.100 1 425 44 44 ALA CA C 55.603 0.100 1 426 44 44 ALA CB C 17.927 0.100 1 427 44 44 ALA N N 121.058 0.100 1 428 45 45 ALA H H 8.104 0.010 1 429 45 45 ALA HA H 4.107 0.036 1 430 45 45 ALA HB H 1.498 0.025 1 431 45 45 ALA C C 178.700 0.100 1 432 45 45 ALA CA C 55.826 0.100 1 433 45 45 ALA CB C 18.290 0.100 1 434 45 45 ALA N N 119.820 0.151 1 435 46 46 LYS H H 7.780 0.010 1 436 46 46 LYS HA H 4.322 0.014 1 437 46 46 LYS HB2 H 1.829 0.067 2 438 46 46 LYS HB3 H 1.829 0.067 2 439 46 46 LYS HG2 H 1.421 0.010 2 440 46 46 LYS HG3 H 1.421 0.010 2 441 46 46 LYS HD2 H 1.732 0.010 2 442 46 46 LYS HD3 H 1.732 0.010 2 443 46 46 LYS HE2 H 3.014 0.010 2 444 46 46 LYS HE3 H 3.014 0.010 2 445 46 46 LYS C C 177.600 0.100 1 446 46 46 LYS CA C 55.500 0.167 1 447 46 46 LYS CB C 32.807 0.100 1 448 46 46 LYS N N 118.770 0.100 1 449 47 47 LYS H H 8.161 0.010 1 450 47 47 LYS HA H 4.342 0.024 1 451 47 47 LYS HB2 H 1.907 0.011 2 452 47 47 LYS HB3 H 1.907 0.011 2 453 47 47 LYS HG2 H 1.465 0.010 2 454 47 47 LYS HG3 H 1.465 0.010 2 455 47 47 LYS HD2 H 1.610 0.010 2 456 47 47 LYS HD3 H 1.610 0.010 2 457 47 47 LYS HE2 H 3.028 0.010 2 458 47 47 LYS HE3 H 3.028 0.010 2 459 47 47 LYS C C 178.700 0.100 1 460 47 47 LYS CA C 59.834 0.100 1 461 47 47 LYS CB C 32.682 0.100 1 462 47 47 LYS CE C 38.208 0.100 9 463 47 47 LYS N N 119.397 0.100 1 464 48 48 ALA H H 8.215 0.010 1 465 48 48 ALA HA H 3.901 0.020 1 466 48 48 ALA HB H 1.433 0.020 1 467 48 48 ALA C C 178.734 0.100 1 468 48 48 ALA CA C 55.702 0.214 1 469 48 48 ALA CB C 17.823 0.193 1 470 48 48 ALA N N 118.901 0.121 1 471 49 49 GLU H H 8.212 0.015 1 472 49 49 GLU HA H 4.173 0.012 1 473 49 49 GLU HB2 H 2.227 0.030 2 474 49 49 GLU HB3 H 2.227 0.030 2 475 49 49 GLU HG2 H 2.668 0.010 2 476 49 49 GLU HG3 H 2.668 0.010 2 477 49 49 GLU C C 178.406 0.100 1 478 49 49 GLU CA C 58.641 0.100 1 479 49 49 GLU CB C 28.981 0.100 1 480 49 49 GLU CG C 33.236 0.100 1 481 49 49 GLU N N 118.810 0.100 1 482 50 50 GLU H H 7.939 0.010 1 483 50 50 GLU HA H 4.070 0.010 1 484 50 50 GLU HB2 H 2.141 0.019 2 485 50 50 GLU HB3 H 2.141 0.019 2 486 50 50 GLU HG2 H 2.400 0.081 2 487 50 50 GLU HG3 H 2.400 0.081 2 488 50 50 GLU CA C 58.689 0.100 1 489 50 50 GLU CB C 28.376 0.100 1 490 50 50 GLU CG C 32.761 0.100 1 491 50 50 GLU N N 118.769 0.100 1 492 51 51 LEU H H 8.145 0.010 1 493 51 51 LEU HA H 4.174 0.010 1 494 51 51 LEU HB2 H 1.789 0.091 2 495 51 51 LEU HB3 H 1.789 0.091 2 496 51 51 LEU HD1 H 0.797 0.010 2 497 51 51 LEU HD2 H 0.797 0.010 2 498 51 51 LEU C C 177.072 0.100 1 499 51 51 LEU CA C 58.107 0.100 1 500 51 51 LEU CB C 42.299 0.100 1 501 51 51 LEU N N 119.881 0.100 1 502 52 52 PHE H H 8.063 0.010 1 503 52 52 PHE HA H 4.330 0.010 1 504 52 52 PHE HB2 H 3.265 0.010 2 505 52 52 PHE HB3 H 3.246 0.010 2 506 52 52 PHE C C 178.950 0.100 1 507 52 52 PHE CA C 61.568 0.100 1 508 52 52 PHE CB C 38.945 0.100 1 509 52 52 PHE N N 120.572 0.100 1 510 53 53 LYS H H 8.091 0.010 1 511 53 53 LYS HA H 4.177 0.090 1 512 53 53 LYS HB2 H 1.743 0.010 2 513 53 53 LYS HB3 H 1.743 0.010 2 514 53 53 LYS HG2 H 1.483 0.010 2 515 53 53 LYS HG3 H 1.483 0.010 2 516 53 53 LYS HD2 H 1.738 0.010 2 517 53 53 LYS HD3 H 1.738 0.010 2 518 53 53 LYS HE2 H 3.043 0.010 2 519 53 53 LYS HE3 H 3.043 0.010 2 520 53 53 LYS C C 178.240 0.100 1 521 53 53 LYS CA C 58.064 0.100 1 522 53 53 LYS CB C 35.690 0.127 1 523 53 53 LYS CG C 20.793 0.100 1 524 53 53 LYS CE C 42.242 0.100 1 525 53 53 LYS N N 120.541 0.100 1 526 54 54 LEU H H 7.965 0.010 1 527 54 54 LEU HA H 4.178 0.021 1 528 54 54 LEU HB2 H 1.666 0.056 2 529 54 54 LEU HB3 H 1.666 0.056 2 530 54 54 LEU HD1 H 0.551 0.010 2 531 54 54 LEU HD2 H 0.551 0.010 2 532 54 54 LEU C C 179.441 0.100 1 533 54 54 LEU CA C 58.160 0.100 1 534 54 54 LEU CB C 42.318 0.100 1 535 54 54 LEU N N 120.690 0.100 1 536 55 55 ALA H H 8.456 0.010 1 537 55 55 ALA HA H 3.965 0.010 1 538 55 55 ALA HB H 1.492 0.010 1 539 55 55 ALA C C 179.123 0.100 1 540 55 55 ALA CA C 55.646 0.110 1 541 55 55 ALA CB C 18.390 0.100 1 542 55 55 ALA N N 121.223 0.100 1 543 56 56 GLU H H 8.379 0.010 1 544 56 56 GLU HA H 4.061 0.010 1 545 56 56 GLU HB2 H 2.184 0.010 2 546 56 56 GLU HB3 H 2.184 0.010 2 547 56 56 GLU HG2 H 2.395 0.010 2 548 56 56 GLU HG3 H 2.395 0.010 2 549 56 56 GLU C C 178.452 0.100 1 550 56 56 GLU CA C 59.480 0.167 1 551 56 56 GLU CB C 28.734 0.111 1 552 56 56 GLU N N 116.593 0.100 1 553 57 57 GLU H H 7.927 0.010 1 554 57 57 GLU HA H 4.033 0.077 1 555 57 57 GLU HB2 H 2.305 0.010 2 556 57 57 GLU HB3 H 2.305 0.010 2 557 57 57 GLU HG2 H 2.294 0.010 2 558 57 57 GLU HG3 H 2.294 0.010 2 559 57 57 GLU C C 178.895 0.100 1 560 57 57 GLU CA C 58.862 0.100 1 561 57 57 GLU CB C 28.621 0.205 1 562 57 57 GLU N N 117.483 0.100 1 563 58 58 ARG H H 7.960 0.010 1 564 58 58 ARG HA H 4.184 0.176 1 565 58 58 ARG HB2 H 1.954 0.010 2 566 58 58 ARG HB3 H 1.726 0.010 2 567 58 58 ARG HG2 H 1.724 0.024 2 568 58 58 ARG HG3 H 1.724 0.024 2 569 58 58 ARG HD2 H 3.302 0.012 2 570 58 58 ARG HD3 H 3.302 0.012 2 571 58 58 ARG C C 177.091 0.100 1 572 58 58 ARG CA C 57.594 0.118 1 573 58 58 ARG CB C 29.583 0.479 1 574 58 58 ARG CG C 28.031 0.100 1 575 58 58 ARG CD C 43.640 0.100 1 576 58 58 ARG N N 118.019 0.100 1 577 59 59 LEU H H 8.298 0.010 1 578 59 59 LEU HA H 4.391 0.010 1 579 59 59 LEU HB2 H 1.636 0.010 2 580 59 59 LEU HB3 H 1.636 0.010 2 581 59 59 LEU HD1 H 0.925 0.010 2 582 59 59 LEU HD2 H 0.925 0.010 2 583 59 59 LEU C C 178.300 0.100 1 584 59 59 LEU CA C 57.007 0.100 1 585 59 59 LEU CB C 42.553 0.100 1 586 59 59 LEU N N 123.186 0.102 1 587 60 60 LYS H H 7.668 0.010 1 588 60 60 LYS HA H 4.251 0.010 1 589 60 60 LYS HB2 H 1.877 0.015 2 590 60 60 LYS HB3 H 1.877 0.015 2 591 60 60 LYS HG2 H 1.458 0.010 2 592 60 60 LYS HG3 H 1.458 0.010 2 593 60 60 LYS HE2 H 3.039 0.010 2 594 60 60 LYS HE3 H 3.039 0.010 2 595 60 60 LYS C C 176.804 0.100 1 596 60 60 LYS CA C 56.260 0.100 1 597 60 60 LYS CB C 33.130 0.153 1 598 60 60 LYS CE C 38.208 0.100 9 599 60 60 LYS N N 118.700 0.100 1 600 61 61 LYS H H 7.637 0.010 1 601 61 61 LYS HA H 4.435 0.010 1 602 61 61 LYS HB2 H 1.870 0.010 2 603 61 61 LYS HB3 H 2.042 0.010 2 604 61 61 LYS HG2 H 1.271 0.010 2 605 61 61 LYS HG3 H 1.271 0.010 2 606 61 61 LYS HD2 H 1.562 0.048 2 607 61 61 LYS HD3 H 1.562 0.048 2 608 61 61 LYS HE2 H 3.054 0.010 2 609 61 61 LYS HE3 H 3.054 0.010 2 610 61 61 LYS C C 176.025 0.100 1 611 61 61 LYS CA C 56.236 0.100 1 612 61 61 LYS CB C 33.154 0.100 1 613 61 61 LYS CG C 25.000 0.100 1 614 61 61 LYS CD C 31.712 0.100 1 615 61 61 LYS CE C 42.265 0.100 1 616 61 61 LYS N N 118.795 0.100 1 617 62 62 LEU H H 7.669 0.010 1 618 62 62 LEU HA H 4.348 0.014 1 619 62 62 LEU HB2 H 1.754 0.010 2 620 62 62 LEU HB3 H 1.754 0.010 2 621 62 62 LEU HG H 1.618 0.010 1 622 62 62 LEU HD1 H 0.947 0.010 2 623 62 62 LEU HD2 H 0.947 0.010 2 624 62 62 LEU CA C 55.820 0.220 1 625 62 62 LEU CB C 42.980 0.100 1 626 62 62 LEU CD1 C 24.620 0.100 2 627 62 62 LEU N N 125.618 0.100 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 160 '161,162' stop_ save_