data_16060 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Loop 3 of Short Neurotoxin II is an Additional Interaction Site with Membrane-Bound Nicotinic Acetylcholine Receptor as Detected by Solid-State NMR Spectroscopy ; _BMRB_accession_number 16060 _BMRB_flat_file_name bmr16060.str _Entry_type new _Submission_date 2008-12-16 _Accession_date 2008-12-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Neurotoxin II was studied whilst bound to the nicotinic Acetylcholine receptor in a native membrane' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'van Rossum' Barth-Jan . . 2 Oschkinat Hartmut . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 272 "15N chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-03 update BMRB 'correct experiment saveframes, etc.' 2009-07-13 update BMRB 'complete entry citation' 2009-05-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Loop 3 of Short Neurotoxin II is an Additional Interaction Site with Membrane-Bound Nicotinic Acetylcholine Receptor as Detected by Solid-State NMR Spectroscopy' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19447114 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Krabben Ludwig . . 2 'van Rossum' Barth-Jan . . 3 Jehle Stefan . . 4 Bocharov Eduard . . 5 Lyukmanova Ekaterina N. . 6 Schulga Alexey A. . 7 Arseniev Alexander . . 8 Hucho Ferdinand . . 9 Oschkinat Hartmut . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of Molecular Biology' _Journal_volume 390 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 662 _Page_last 671 _Year 2009 _Details . loop_ _Keyword 'Solid-state NMR' 'membrane protein' neurotoxin ligand 'nicotinic acetylcholine receptor' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NTII-nAChR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'neurotoxin II' $NT_II 'nicotinic Acetylcholin receptor' $nAChR stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'toxin acts as antagonist, its binding to nAChR blocks the binding site of acetylcholine, prevents opening of nAChRs' stop_ _Database_query_date . _Details 'on average 1.5 NTII molecules bind to nAChR in the preparation' save_ ######################## # Monomeric polymers # ######################## save_NT_II _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NT_II _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Snake poison' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; LECHNQQSSQPPTTKTCSGE TNCYKKWWSDHRGTIIERGC GCPKVKPGVNLNCCRTDRCN N ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 GLU 3 CYS 4 HIS 5 ASN 6 GLN 7 GLN 8 SER 9 SER 10 GLN 11 PRO 12 PRO 13 THR 14 THR 15 LYS 16 THR 17 CYS 18 SER 19 GLY 20 GLU 21 THR 22 ASN 23 CYS 24 TYR 25 LYS 26 LYS 27 TRP 28 TRP 29 SER 30 ASP 31 HIS 32 ARG 33 GLY 34 THR 35 ILE 36 ILE 37 GLU 38 ARG 39 GLY 40 CYS 41 GLY 42 CYS 43 PRO 44 LYS 45 VAL 46 LYS 47 PRO 48 GLY 49 VAL 50 ASN 51 LEU 52 ASN 53 CYS 54 CYS 55 ARG 56 THR 57 ASP 58 ARG 59 CYS 60 ASN 61 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 19704 entity 100.00 61 100.00 100.00 8.41e-36 PDB 1JE9 "Nmr Solution Structure Of Nt2" 100.00 61 98.36 98.36 4.63e-35 PDB 1NOR "Two-Dimensional 1h-Nmr Study Of The Spatial Structure Of Neurotoxin Ii From Naja Oxiana" 100.00 61 100.00 100.00 8.41e-36 PDB 2MJ4 "Neurotoxin Ii From Snake Venom Naja Oxiana In Solution" 100.00 61 100.00 100.00 8.41e-36 SP P01427 "RecName: Full=Short neurotoxin 1; AltName: Full=Neurotoxin II; Short=NTX II; AltName: Full=Neurotoxin alpha" 100.00 61 100.00 100.00 8.41e-36 SP P59276 "RecName: Full=Cobrotoxin-c; Short=CBT-c; AltName: Full=Short neurotoxin II; Short=NT2" 100.00 61 98.36 98.36 4.63e-35 stop_ save_ save_nAChR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common nAChR _Molecular_mass . _Mol_thiol_state . loop_ _Biological_function 'Nicotinic Acetylcholine Receptor' stop_ _Details . _Residue_count . _Mol_residue_sequence X loop_ _Residue_seq_code _Residue_label 1 X 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 _Details $NT_II 'Central Asian cobra' 8657 Eukaryota Metazoa Naja oxiana 'expressed in E. coli BL21' $nAChR 'Pacific electric ray' 7787 Eukaryota Metazoa Torpedo californica 'Cell membrane fragments from electric tissue' 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 $NT_II 'recombinant technology' . . . BL21 . $nAChR 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_neurotoxin _Saveframe_category sample _Sample_type solid _Details 'Neurotoxin II was expressed in E. coli BL21 cells. The medium contained 15NH4Cl and [u-13C]-glycerol as sole nitrogen and carbon sources, respectively.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NT_II . mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_13neurotoxin _Saveframe_category sample _Sample_type solid _Details 'Neurotoxin II was expressed in E. coli BL21 cells. The medium contained 15NH4Cl and [1,3-13C]-glycerol as sole nitrogen and carbon sources, respectively.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NT_II . mM '[1,3-13C]-Glycerol; [U-15N]' stop_ save_ save_2neurotoxin _Saveframe_category sample _Sample_type solid _Details 'Neurotoxin II was expressed in E. coli BL21 cells. The medium contained 15NH4Cl and [2-13C]-glycerol as sole nitrogen and carbon sources, respectively.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NT_II . mM '[2-13C]-Glycerol; [U-15N]' stop_ save_ save_nAChR_sample _Saveframe_category sample _Sample_type solid _Details 'nAChR-rich membranes were prepared from the electric tissue of T. californica' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $nAChR . mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.1 loop_ _Vendor _Address _Electronic_address Goddard 'University of California, San Francisco, USA' . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' 'Bruker, Karlsruhe, Germany' . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' 'Bruker, Karlsruhe, Germany' . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 400 _Details 'Wide-bore, with 4mm triple resonance MAS probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Wide-bore, with 4mm triple resonance MAS probe' save_ ############################# # NMR applied experiments # ############################# save_2D_PDSD_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D PDSD' _Sample_label $neurotoxin save_ save_2D_PDSD_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D PDSD' _Sample_label $13neurotoxin save_ save_2D_PDSD_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D PDSD' _Sample_label $2neurotoxin save_ save_2D_TEDOR_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TEDOR' _Sample_label $13neurotoxin save_ save_2D_TEDOR_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TEDOR' _Sample_label $2neurotoxin save_ save_2D_PDSD_neurotoxin_NTII-nAChR_complex _Saveframe_category NMR_applied_experiment _Experiment_name 2D_PDSD_neurotoxin_NTII-nAChR_complex _BMRB_pulse_sequence_accession_number . _Details ; PDSD mixing time: 40ms; 4mm double-resonance probe; 10 kHz MAS ; save_ save_2D_PDSD_13neurotoxin_NTII-nAChR_complex _Saveframe_category NMR_applied_experiment _Experiment_name 2D_PDSD_13neurotoxin_NTII-nAChR_complex _BMRB_pulse_sequence_accession_number . _Details ; PDSD mixing time: 150ms; 4mm double-resonance probe; 10 kHz MAS ; save_ save_2D_PDSD_2neurotoxin_NTII-nAChR_complex _Saveframe_category NMR_applied_experiment _Experiment_name 2D_PDSD_2neurotoxin_NTII-nAChR_complex _BMRB_pulse_sequence_accession_number . _Details ; PDSD mixing time: 150ms; 4mm double-resonance probe; 10 kHz MAS ; save_ save_2D_TEDOR _Saveframe_category NMR_applied_experiment _Experiment_name 2D_TEDOR _BMRB_pulse_sequence_accession_number . _Details ; 0.8 ms TEDOR mixing 4mm triple-resonance probe ; save_ ####################### # Sample conditions # ####################### save_NTII-nAChR_complex _Saveframe_category sample_conditions _Details 'solid sample, neurotoxin II bound to nAChR, in sedimented fragments of nAChR-rich membranes from electric tissue' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 265 3 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'referenced to standard compound (e.g. adamantane) that was referenced to DSS' 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 n/a indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a indirect . 'separate tube (no insert) similar to the experimental sample tube' . 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D PDSD' '2D TEDOR' stop_ loop_ _Sample_label $neurotoxin $13neurotoxin $2neurotoxin stop_ _Sample_conditions_label $NTII-nAChR_complex _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'neurotoxin II' _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 LEU C C 171.2 0.2 1 2 1 1 LEU CA C 54.2 0.2 1 3 1 1 LEU CB C 43.3 0.2 1 4 1 1 LEU CD1 C 26.4 0.2 1 5 1 1 LEU CD2 C 22.1 0.2 1 6 1 1 LEU CG C 26.4 0.2 1 7 1 1 LEU N N 40.2 0.4 1 8 2 2 GLU C C 175.3 0.2 1 9 2 2 GLU CA C 54.4 0.2 1 10 2 2 GLU CB C 30.8 0.2 9 11 2 2 GLU CD C 180.6 0.2 9 12 2 2 GLU CG C 33.6 0.2 9 13 3 3 CYS C C 175.3 0.2 9 14 3 3 CYS CA C 51.3 0.2 1 15 3 3 CYS CB C 40.5 0.2 1 16 3 3 CYS N N 121.2 0.4 1 17 4 4 HIS C C 176.6 0.2 9 18 4 4 HIS CA C 57.1 0.2 1 19 4 4 HIS CB C 28.4 0.2 1 20 4 4 HIS CD2 C 120.4 0.2 1 21 4 4 HIS CE1 C 138.6 0.2 1 22 4 4 HIS CG C 130.1 0.2 1 23 4 4 HIS N N 120.6 0.4 1 24 5 5 ASN C C 173.5 0.2 1 25 5 5 ASN CA C 51.7 0.2 1 26 5 5 ASN CB C 37.9 0.2 1 27 5 5 ASN N N 115.8 0.4 1 28 6 6 GLN C C 174.6 0.2 9 29 6 6 GLN CA C 55.7 0.2 1 30 6 6 GLN CB C 26.6 0.2 1 31 6 6 GLN CD C 182.1 0.2 1 32 6 6 GLN CG C 32.9 0.2 1 33 6 6 GLN N N 126.4 0.4 1 34 7 7 GLN C C 176.8 0.2 1 35 7 7 GLN CA C 54.1 0.2 9 36 7 7 GLN CB C 30.9 0.2 9 37 7 7 GLN CD C 183.2 0.2 9 38 7 7 GLN CG C 34.3 0.2 9 39 8 8 SER C C 174.9 0.2 9 40 8 8 SER CA C 60.2 0.2 1 41 8 8 SER CB C 62.7 0.2 1 42 8 8 SER N N 115.0 0.4 9 43 9 9 SER C C 174.0 0.2 9 44 9 9 SER CA C 56.7 0.2 1 45 9 9 SER CB C 63.0 0.2 1 46 9 9 SER N N 119.6 0.4 9 47 10 10 GLN C C 172.4 0.2 1 48 10 10 GLN CA C 55.7 0.2 9 49 10 10 GLN CB C 28.1 0.3 1 50 10 10 GLN CD C 179.8 0.2 9 51 10 10 GLN CG C 34.7 0.2 9 52 10 10 GLN N N 120.5 0.4 9 53 11 11 PRO C C 175.4 0.2 1 54 11 11 PRO CA C 61.6 0.2 1 55 11 11 PRO CB C 30.8 0.2 1 56 11 11 PRO CD C 50.1 0.2 1 57 11 11 PRO CG C 28.2 0.2 1 58 11 11 PRO N N 137.4 0.4 1 59 12 12 PRO CA C 63.5 0.2 1 60 12 12 PRO CB C 32.0 0.2 1 61 12 12 PRO CD C 50.5 0.2 1 62 12 12 PRO CG C 27.7 0.2 1 63 12 12 PRO N N 134.5 0.4 9 64 13 13 THR C C 175.5 0.2 1 65 13 13 THR CA C 60.2 0.2 1 66 13 13 THR CB C 73.0 0.2 1 67 13 13 THR CG2 C 21.6 0.2 1 68 13 13 THR N N 114.2 0.3 1 69 14 14 THR C C 173.2 0.2 9 70 14 14 THR CA C 60.1 0.2 1 71 14 14 THR CB C 72.3 0.2 1 72 14 14 THR CG2 C 21.5 0.2 1 73 14 14 THR N N 115.3 0.3 9 74 15 15 LYS C C 174.0 0.2 9 75 15 15 LYS CA C 54.0 0.2 1 76 15 15 LYS CB C 36.0 0.2 1 77 15 15 LYS CD C 29.5 0.2 1 78 15 15 LYS CE C 42.1 0.2 1 79 15 15 LYS CG C 23.3 0.2 1 80 15 15 LYS N N 121.0 0.4 9 81 16 16 THR C C 174.5 0.2 1 82 16 16 THR CA C 62.7 0.2 1 83 16 16 THR CB C 69.0 0.2 1 84 16 16 THR CG2 C 21.9 0.2 1 85 16 16 THR N N 119.7 0.4 9 86 17 17 CYS C C 175.0 0.2 9 87 17 17 CYS CA C 52.9 0.2 1 88 17 17 CYS CB C 39.4 0.2 1 89 17 17 CYS N N 126.1 0.4 1 90 18 18 SER C C 175.0 0.2 9 91 18 18 SER CA C 57.9 0.2 1 92 18 18 SER CB C 62.8 0.2 1 93 18 18 SER N N 120.5 0.4 9 94 19 19 GLY C C 174.1 0.2 9 95 19 19 GLY CA C 45.0 0.2 9 96 19 19 GLY N N 112.6 0.4 9 97 20 20 GLU C C 175.8 0.2 9 98 20 20 GLU CA C 55.6 0.2 1 99 20 20 GLU CB C 30.9 0.2 1 100 20 20 GLU CD C 181.5 0.2 9 101 20 20 GLU CG C 34.5 0.2 9 102 20 20 GLU N N 117.5 0.4 9 103 21 21 THR C C 174.0 0.2 1 104 21 21 THR CA C 61.4 0.2 1 105 21 21 THR CB C 69.4 0.2 1 106 21 21 THR CG2 C 21.8 0.2 1 107 21 21 THR N N 109.5 0.4 1 108 22 22 ASN C C 173.7 0.2 1 109 22 22 ASN CA C 52.3 0.2 1 110 22 22 ASN CB C 44.4 0.2 1 111 23 23 CYS C C 174.6 0.2 9 112 23 23 CYS CA C 52.6 0.2 1 113 23 23 CYS CB C 39.6 0.2 1 114 23 23 CYS N N 116.2 0.4 1 115 24 24 TYR C C 175.1 0.2 9 116 24 24 TYR CA C 56.2 0.2 1 117 24 24 TYR CB C 41.8 0.2 9 118 24 24 TYR CD1 C 133.2 0.2 1 119 24 24 TYR CD2 C 134.8 0.2 1 120 24 24 TYR CE1 C 117.4 0.2 1 121 24 24 TYR CE2 C 116.5 0.2 1 122 24 24 TYR CG C 129.9 0.2 1 123 24 24 TYR CZ C 157.7 0.3 1 124 24 24 TYR N N 113.1 0.4 1 125 25 25 LYS C C 172.5 0.2 1 126 25 25 LYS CA C 56.1 0.2 1 127 25 25 LYS CB C 37.3 0.2 1 128 25 25 LYS CD C 29.8 0.2 1 129 25 25 LYS CE C 41.7 0.2 9 130 25 25 LYS CG C 26.3 0.2 1 131 25 25 LYS N N 126.7 0.4 1 132 26 26 LYS C C 174.4 0.2 9 133 26 26 LYS CA C 54.0 0.2 1 134 26 26 LYS CB C 38.5 0.2 1 135 26 26 LYS CD C 31.1 0.2 1 136 26 26 LYS CE C 42.2 0.2 1 137 26 26 LYS CG C 25.3 0.2 1 138 26 26 LYS N N 132.3 0.4 1 139 27 27 TRP C C 173.3 0.2 9 140 27 27 TRP CA C 57.3 0.2 1 141 27 27 TRP CB C 34.3 0.2 1 142 27 27 TRP CD1 C 127.3 0.2 1 143 27 27 TRP CD2 C 130.0 0.2 1 144 27 27 TRP CE2 C 139.8 0.2 1 145 27 27 TRP CE3 C 122.1 0.2 9 146 27 27 TRP CG C 112.2 0.2 1 147 27 27 TRP CH2 C 124.5 0.2 1 148 27 27 TRP CZ2 C 115.4 0.2 9 149 27 27 TRP CZ3 C 122.3 0.2 9 150 27 27 TRP N N 125.3 0.4 1 151 27 27 TRP NE1 N 133.3 0.4 9 152 28 28 TRP C C 172.1 0.2 1 153 28 28 TRP CA C 56.9 0.2 1 154 28 28 TRP CB C 32.1 0.2 9 155 28 28 TRP CD1 C 127.3 0.2 1 156 28 28 TRP CD2 C 130.0 0.2 1 157 28 28 TRP CE2 C 139.5 0.2 1 158 28 28 TRP CE3 C 121.3 0.2 1 159 28 28 TRP CG C 112.3 0.2 1 160 28 28 TRP CH2 C 123.8 0.2 1 161 28 28 TRP CZ2 C 115.1 0.2 9 162 28 28 TRP CZ3 C 120.9 0.2 9 163 28 28 TRP N N 121.6 0.4 1 164 28 28 TRP NE1 N 132.3 0.4 1 165 29 29 SER C C 173.7 0.2 9 166 29 29 SER CA C 56.6 0.2 1 167 29 29 SER CB C 65.9 0.2 1 168 29 29 SER N N 112.8 0.4 1 169 30 30 ASP C C 176.5 0.2 1 170 30 30 ASP CA C 51.9 0.2 1 171 30 30 ASP CB C 41.7 0.2 1 172 30 30 ASP N N 124.4 0.4 9 173 31 31 HIS C C 175.1 0.2 9 174 31 31 HIS CA C 58.1 0.2 1 175 31 31 HIS CB C 28.5 0.2 1 176 31 31 HIS CD2 C 121.5 0.2 1 177 31 31 HIS CE1 C 138.4 0.2 1 178 31 31 HIS CG C 130.4 0.2 1 179 31 31 HIS N N 117.1 0.4 9 180 32 32 ARG C C 175.5 0.2 1 181 32 32 ARG CA C 56.1 0.2 9 182 32 32 ARG CB C 30.2 0.2 9 183 32 32 ARG CD C 43.3 0.2 9 184 32 32 ARG CG C 27.1 0.2 9 185 32 32 ARG CZ C 159.6 0.5 5 186 32 32 ARG N N 117.5 0.5 9 187 33 33 GLY C C 172.8 0.2 9 188 33 33 GLY CA C 46.5 0.2 1 189 33 33 GLY N N 107.3 0.4 1 190 34 34 THR C C 171.3 0.2 1 191 34 34 THR CA C 62.2 0.2 1 192 34 34 THR CB C 70.6 0.2 1 193 34 34 THR CG2 C 21.1 0.2 1 194 34 34 THR N N 118.6 0.4 1 195 35 35 ILE C C 173.3 0.2 9 196 35 35 ILE CA C 60.2 0.2 1 197 35 35 ILE CB C 40.6 0.2 1 198 35 35 ILE CD1 C 14.3 0.2 1 199 35 35 ILE CG1 C 28.0 0.2 1 200 35 35 ILE CG2 C 19.4 0.2 1 201 35 35 ILE N N 130.5 0.4 1 202 36 36 ILE C C 175.5 0.2 9 203 36 36 ILE CA C 59.2 0.2 1 204 36 36 ILE CB C 41.3 0.2 1 205 36 36 ILE CD1 C 14.7 0.2 1 206 36 36 ILE CG1 C 26.4 0.2 1 207 36 36 ILE CG2 C 19.2 0.2 1 208 36 36 ILE N N 120.8 0.4 1 209 37 37 GLU CA C 53.8 0.2 1 210 37 37 GLU CB C 32.1 0.2 9 211 37 37 GLU CG C 35.7 0.2 9 212 37 37 GLU N N 127.2 0.4 1 213 38 38 ARG C C 175.4 0.2 1 214 38 38 ARG CA C 53.6 0.2 9 215 38 38 ARG CB C 34.7 0.2 1 216 38 38 ARG CD C 44.0 0.2 1 217 38 38 ARG CG C 28.8 0.2 9 218 38 38 ARG CZ C 159.6 0.5 5 219 38 38 ARG N N 122.9 0.4 1 220 39 39 GLY C C 172.0 0.2 9 221 39 39 GLY CA C 46.5 0.2 1 222 39 39 GLY N N 104.2 0.4 1 223 40 40 CYS C C 174.6 0.4 9 224 40 40 CYS CA C 56.7 0.2 1 225 40 40 CYS CB C 45.0 0.4 9 226 40 40 CYS N N 118.9 0.4 1 227 41 41 GLY C C 170.9 0.2 1 228 41 41 GLY CA C 43.4 0.2 1 229 41 41 GLY N N 111.3 0.4 1 230 42 42 CYS C C 171.1 0.2 1 231 42 42 CYS CA C 53.3 0.2 1 232 42 42 CYS CB C 37.6 0.2 1 233 42 42 CYS N N 113.2 0.4 1 234 43 43 PRO C C 174.8 0.2 1 235 43 43 PRO CA C 62.3 0.2 1 236 43 43 PRO CB C 32.3 0.2 1 237 43 43 PRO CD C 50.2 0.2 1 238 43 43 PRO CG C 25.2 0.2 1 239 43 43 PRO N N 139.1 0.4 1 240 44 44 LYS C C 177.6 0.2 9 241 44 44 LYS CA C 55.5 0.2 1 242 44 44 LYS CB C 32.4 0.2 9 243 44 44 LYS CD C 29.1 0.2 1 244 44 44 LYS CE C 42.0 0.2 9 245 44 44 LYS CG C 24.9 0.2 9 246 44 44 LYS N N 117.2 0.4 9 247 45 45 VAL C C 175.3 0.2 1 248 45 45 VAL CA C 58.3 0.2 1 249 45 45 VAL CB C 35.4 0.2 1 250 45 45 VAL CG1 C 18.2 0.2 1 251 45 45 VAL CG2 C 22.4 0.2 1 252 45 45 VAL N N 116.9 0.4 9 253 46 46 LYS C C 173.4 0.2 9 254 46 46 LYS CA C 55.5 0.5 1 255 46 46 LYS CB C 31.4 0.5 9 256 46 46 LYS CD C 29.1 0.2 9 257 46 46 LYS CE C 42.0 0.2 9 258 46 46 LYS CG C 26.4 0.2 9 259 46 46 LYS N N 123.2 0.4 9 260 47 47 PRO C C 177.5 0.2 1 261 47 47 PRO CA C 63.7 0.2 1 262 47 47 PRO CB C 31.6 0.2 1 263 47 47 PRO CD C 50.3 0.2 1 264 47 47 PRO CG C 27.8 0.2 1 265 47 47 PRO N N 134.6 0.4 1 266 48 48 GLY CA C 45.0 0.2 1 267 48 48 GLY N N 112.5 0.4 1 268 49 49 VAL C C 174.1 0.2 1 269 49 49 VAL CA C 62.9 0.2 1 270 49 49 VAL CB C 31.7 0.2 1 271 49 49 VAL CG1 C 21.8 0.2 1 272 49 49 VAL CG2 C 23.0 0.2 1 273 49 49 VAL N N 122.6 0.4 1 274 50 50 ASN C C 172.8 0.2 9 275 50 50 ASN CA C 53.4 0.2 1 276 50 50 ASN CB C 38.5 0.2 9 277 50 50 ASN N N 124.8 0.4 9 278 51 51 LEU C C 175.3 0.2 1 279 51 51 LEU CA C 54.4 0.2 1 280 51 51 LEU CB C 47.0 0.2 1 281 51 51 LEU CD1 C 24.1 0.2 1 282 51 51 LEU CD2 C 27.6 0.2 1 283 51 51 LEU CG C 27.8 0.2 1 284 51 51 LEU N N 121.6 0.4 1 285 52 52 ASN C C 174.1 0.2 9 286 52 52 ASN CA C 52.8 0.2 1 287 52 52 ASN CB C 42.6 0.2 1 288 52 52 ASN N N 125.4 0.4 1 289 53 53 CYS C C 172.2 0.2 1 290 53 53 CYS CA C 53.5 0.2 1 291 53 53 CYS CB C 43.4 0.2 1 292 53 53 CYS N N 122.9 0.2 1 293 54 54 CYS C C 174.3 0.2 9 294 54 54 CYS CA C 54.4 0.2 1 295 54 54 CYS CB C 45.8 0.2 1 296 54 54 CYS N N 120.1 0.4 1 297 55 55 ARG C C 175.3 0.2 9 298 55 55 ARG CA C 56.9 0.2 1 299 55 55 ARG CB C 32.3 0.2 1 300 55 55 ARG CD C 43.4 0.2 1 301 55 55 ARG CG C 27.0 0.2 1 302 55 55 ARG CZ C 159.6 0.5 5 303 55 55 ARG N N 118.2 0.5 1 304 56 56 THR C C 173.4 0.2 1 305 56 56 THR CA C 59.8 0.2 1 306 56 56 THR CB C 71.7 0.2 1 307 56 56 THR CG2 C 22.3 0.2 1 308 56 56 THR N N 111.7 0.4 1 309 57 57 ASP C C 177.5 0.2 1 310 57 57 ASP CA C 55.9 0.2 1 311 57 57 ASP CB C 41.2 0.2 1 312 57 57 ASP CG C 179.1 0.2 1 313 57 57 ASP N N 119.5 0.5 9 314 58 58 ARG C C 175.4 0.2 1 315 58 58 ARG CA C 58.2 0.2 1 316 58 58 ARG CB C 26.5 0.2 1 317 58 58 ARG CD C 42.5 0.2 1 318 58 58 ARG CG C 28.7 0.2 1 319 58 58 ARG CZ C 159.6 0.5 5 320 58 58 ARG N N 114.0 0.4 1 321 59 59 CYS C C 174.2 0.2 9 322 59 59 CYS CA C 57.1 0.2 1 323 59 59 CYS CB C 45.1 0.2 1 324 59 59 CYS N N 113.5 0.4 9 325 60 60 ASN C C 173.4 0.2 9 326 60 60 ASN CA C 52.8 0.2 1 327 60 60 ASN CB C 36.6 0.2 1 328 60 60 ASN N N 121.7 0.4 1 329 61 61 ASN C C 177.7 0.2 9 330 61 61 ASN CA C 56.1 0.2 9 331 61 61 ASN CB C 41.2 0.2 9 332 61 61 ASN N N 121.9 0.4 9 stop_ loop_ _Atom_shift_assign_ID_ambiguity 185 '218,302,319' stop_ save_