data_16512 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR chemical shift of synaptobrevin fragment 60-116 ; _BMRB_accession_number 16512 _BMRB_flat_file_name bmr16512.str _Entry_type original _Submission_date 2009-09-23 _Accession_date 2009-09-23 _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 Ellena Jeffrey F. . 2 Liang Binyong . . 3 Wiktor Maciej . . 4 Stein Alexander . . 5 Cafiso David S. . 6 Jahn Reinhard . . 7 Tamm Lukas K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 168 "13C chemical shifts" 151 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-01-20 update BMRB 'complete entry citation' 2009-10-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Dynamic structure of lipid-bound synaptobrevin suggests a nucleation-propagation mechanism for trans-SNARE complex formation.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19918058 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ellena Jeffrey F. . 2 Liang Binyong . . 3 Wiktor Maciej . . 4 Stein Alexander . . 5 Cafiso David S. . 6 Jahn Reinhard . . 7 Tamm Lukas K. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 106 _Journal_issue 48 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 20306 _Page_last 20311 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name syb60-116 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label syb60-116 $syb60-116 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_syb60-116 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common syb60-116 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; LSELDDRADALQAGASQFET SAAKLKRKYWWKNLKMMIIL GVICAIILIIIIVYFST ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 SER 3 GLU 4 LEU 5 ASP 6 ASP 7 ARG 8 ALA 9 ASP 10 ALA 11 LEU 12 GLN 13 ALA 14 GLY 15 ALA 16 SER 17 GLN 18 PHE 19 GLU 20 THR 21 SER 22 ALA 23 ALA 24 LYS 25 LEU 26 LYS 27 ARG 28 LYS 29 TYR 30 TRP 31 TRP 32 LYS 33 ASN 34 LEU 35 LYS 36 MET 37 MET 38 ILE 39 ILE 40 LEU 41 GLY 42 VAL 43 ILE 44 CYS 45 ALA 46 ILE 47 ILE 48 LEU 49 ILE 50 ILE 51 ILE 52 ILE 53 VAL 54 TYR 55 PHE 56 SER 57 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-19 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 16508 synaptobrevin 100.00 116 100.00 100.00 5.50e-32 BMRB 16514 syb96 64.91 96 100.00 100.00 3.88e-17 BMRB 4272 synaptobrevinII 64.91 96 100.00 100.00 3.88e-17 PDB 1KIL "Three-Dimensional Structure Of The ComplexinSNARE COMPLEX" 57.89 66 100.00 100.00 2.84e-14 PDB 1N7S "High Resolution Structure Of A Truncated Neuronal Snare Complex" 52.63 63 100.00 100.00 2.15e-11 PDB 1SFC "Neuronal Synaptic Fusion Complex" 64.91 96 100.00 100.00 3.88e-17 PDB 2KOG "Lipid-Bound Synaptobrevin Solution Nmr Structure" 100.00 119 100.00 100.00 5.29e-32 PDB 2N1T "Dynamic Binding Mode Of A Synaptotagmin-1-snare Complex In Solution" 59.65 69 100.00 100.00 5.77e-15 PDB 3HD7 "Helical Extension Of The Neuronal Snare Complex Into The Membrane, Spacegroup C 1 2 1" 100.00 91 100.00 100.00 1.98e-31 PDB 3IPD "Helical Extension Of The Neuronal Snare Complex Into The Membrane, Spacegroup I 21 21 21" 100.00 91 100.00 100.00 1.98e-31 PDB 3J96 "Structure Of 20s Supercomplex Determined By Single Particle Cryoelectron Microscopy (state I)" 52.63 63 100.00 100.00 2.15e-11 PDB 3J97 "Structure Of 20s Supercomplex Determined By Single Particle Cryoelectron Microscopy (state Ii)" 52.63 63 100.00 100.00 2.15e-11 PDB 3J98 "Structure Of 20s Supercomplex Determined By Single Particle Cryoelectron Microscopy (state Iiia)" 52.63 63 100.00 100.00 2.15e-11 PDB 3J99 "Structure Of 20s Supercomplex Determined By Single Particle Cryoelectron Microscopy (state Iiib)" 52.63 63 100.00 100.00 2.15e-11 PDB 5CCG "Structure Of The Ca2+-bound Synaptotagmin-1 Snare Complex (long Unit Cell Form)" 52.63 63 100.00 100.00 2.15e-11 PDB 5CCH "Structure Of The Ca2+-bound Synaptotagmin-1 Snare Complex (short Unit Cell Form)" 52.63 63 100.00 100.00 2.15e-11 PDB 5CCI "Structure Of The Mg2+-bound Synaptotagmin-1 Snare Complex (short Unit Cell Form)" 52.63 63 100.00 100.00 2.15e-11 DBJ BAC34586 "unnamed protein product [Mus musculus]" 63.16 103 97.22 97.22 3.66e-15 DBJ BAC34723 "unnamed protein product [Mus musculus]" 63.16 103 97.22 97.22 3.66e-15 DBJ BAC41125 "unnamed protein product [Mus musculus]" 100.00 116 100.00 100.00 5.50e-32 DBJ BAE38479 "unnamed protein product [Mus musculus]" 63.16 103 97.22 97.22 3.66e-15 DBJ BAE40328 "unnamed protein product [Mus musculus]" 63.16 103 97.22 97.22 3.66e-15 EMBL CAA12385 "vesicle associated membrane protein 2 [Homo sapiens]" 100.00 116 98.25 100.00 1.71e-31 EMBL CAA53792 "synaptobrevin [Bos taurus]" 100.00 116 98.25 100.00 1.71e-31 EMBL CAJ81663 "vesicle-associated membrane protein 3 [Xenopus (Silurana) tropicalis]" 63.16 101 97.22 97.22 4.16e-15 GB AAA42321 "vesicle associated membrane protein VAMP-2 [Rattus norvegicus]" 100.00 116 100.00 100.00 5.50e-32 GB AAA60604 "synaptobrevin 2 (SYB2) [Homo sapiens]" 100.00 116 98.25 100.00 1.71e-31 GB AAB03463 "VAMP-2 [Mus musculus]" 100.00 116 100.00 100.00 5.50e-32 GB AAB03490 "cellubrevin [Mus musculus]" 63.16 103 97.22 97.22 3.66e-15 GB AAB27554 "cellubrevin [Rattus sp.]" 63.16 103 97.22 97.22 3.66e-15 PRF 1918358A cellubrevin 63.16 103 97.22 97.22 3.66e-15 REF NP_001016972 "vesicle-associated membrane protein 3 [Xenopus (Silurana) tropicalis]" 63.16 101 97.22 97.22 4.16e-15 REF NP_001027992 "vesicle-associated membrane protein 2 [Macaca mulatta]" 100.00 116 100.00 100.00 4.88e-32 REF NP_001034578 "vesicle-associated membrane protein 3 [Gallus gallus]" 63.16 104 97.22 97.22 2.99e-15 REF NP_001039380 "vesicle-associated membrane protein 3 [Bos taurus]" 63.16 104 97.22 97.22 4.02e-15 REF NP_001088233 "vesicle-associated membrane protein 1 (synaptobrevin 1) [Xenopus laevis]" 63.16 101 97.22 97.22 4.20e-15 SP P63024 "RecName: Full=Vesicle-associated membrane protein 3; Short=VAMP-3; AltName: Full=Cellubrevin; Short=CEB; AltName: Full=Synaptob" 63.16 103 97.22 97.22 3.66e-15 SP P63025 "RecName: Full=Vesicle-associated membrane protein 3; Short=VAMP-3; AltName: Full=Cellubrevin; Short=CEB; AltName: Full=Synaptob" 63.16 103 97.22 97.22 3.66e-15 SP P63026 "RecName: Full=Vesicle-associated membrane protein 2; Short=VAMP-2; AltName: Full=Synaptobrevin-2" 100.00 116 98.25 100.00 1.71e-31 SP P63027 "RecName: Full=Vesicle-associated membrane protein 2; Short=VAMP-2; AltName: Full=Synaptobrevin-2" 100.00 116 100.00 100.00 4.88e-32 SP P63044 "RecName: Full=Vesicle-associated membrane protein 2; Short=VAMP-2; AltName: Full=Synaptobrevin-2" 100.00 116 100.00 100.00 5.50e-32 TPG DAA18807 "TPA: vesicle-associated membrane protein 2 [Bos taurus]" 100.00 116 98.25 100.00 1.71e-31 TPG DAA21271 "TPA: vesicle-associated membrane protein 3 [Bos taurus]" 63.16 104 97.22 97.22 4.02e-15 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $syb60-116 'Norway 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 $syb60-116 'recombinant technology' . Escherichia coli . pET28a 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 $syb60-116 1 mM '[U-99% 13C; U-99% 15N]' DPC 200 mM 'natural abundance' MES 20 mM 'natural abundance' NaCl 150 mM 'natural abundance' DTT 5 mM 'natural abundance' EDTA 1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 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_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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 'ionic strength' 150 . mM pH 6 . pH pressure 1 . atm temperature 318 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' 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 syb60-116 _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 3 3 GLU H H 8.62 0.02 1 2 3 3 GLU HA H 4.16 0.02 1 3 3 3 GLU HB2 H 1.92 0.02 1 4 3 3 GLU HG2 H 2.16 0.02 1 5 3 3 GLU C C 176.3 0.3 1 6 3 3 GLU CA C 57.2 0.3 1 7 3 3 GLU CB C 29.5 0.3 1 8 3 3 GLU N N 122.7 0.3 1 9 4 4 LEU H H 7.98 0.02 1 10 4 4 LEU HA H 4.21 0.02 1 11 4 4 LEU HB2 H 1.50 0.02 1 12 4 4 LEU HG H 2.24 0.02 1 13 4 4 LEU C C 176.8 0.3 1 14 4 4 LEU CA C 55.2 0.3 1 15 4 4 LEU CB C 42.1 0.3 1 16 4 4 LEU N N 120.9 0.3 1 17 5 5 ASP H H 7.89 0.02 1 18 5 5 ASP HA H 4.46 0.02 1 19 5 5 ASP HB2 H 2.60 0.02 1 20 5 5 ASP C C 175.9 0.3 1 21 5 5 ASP CA C 54.5 0.3 1 22 5 5 ASP CB C 41.2 0.3 1 23 5 5 ASP N N 120.3 0.3 1 24 6 6 ASP H H 8.06 0.02 1 25 6 6 ASP HA H 4.43 0.02 1 26 6 6 ASP HB2 H 2.56 0.02 1 27 6 6 ASP C C 176.4 0.3 1 28 6 6 ASP CA C 54.5 0.3 1 29 6 6 ASP CB C 40.9 0.3 1 30 6 6 ASP N N 120.7 0.3 1 31 7 7 ARG H H 8.00 0.02 1 32 7 7 ARG HA H 4.17 0.02 1 33 7 7 ARG HB3 H 1.77 0.02 1 34 7 7 ARG C C 176.4 0.3 1 35 7 7 ARG CA C 56.2 0.3 1 36 7 7 ARG CB C 30.3 0.3 1 37 7 7 ARG N N 120.3 0.3 1 38 8 8 ALA H H 8.05 0.02 1 39 8 8 ALA HA H 4.13 0.02 1 40 8 8 ALA HB H 1.30 0.02 1 41 8 8 ALA C C 177.8 0.3 1 42 8 8 ALA CA C 53.2 0.3 1 43 8 8 ALA CB C 18.8 0.3 1 44 8 8 ALA N N 123.8 0.3 1 45 9 9 ASP H H 8.06 0.02 1 46 9 9 ASP HA H 4.40 0.02 1 47 9 9 ASP HB2 H 2.55 0.02 1 48 9 9 ASP C C 176.5 0.3 1 49 9 9 ASP CA C 54.6 0.3 1 50 9 9 ASP CB C 40.7 0.3 1 51 9 9 ASP N N 118.4 0.3 1 52 10 10 ALA H H 7.89 0.02 1 53 10 10 ALA HA H 4.13 0.02 1 54 10 10 ALA HB H 1.29 0.02 1 55 10 10 ALA C C 178.1 0.3 1 56 10 10 ALA CA C 53.1 0.3 1 57 10 10 ALA CB C 18.9 0.3 1 58 10 10 ALA N N 123.2 0.3 1 59 11 11 LEU H H 7.91 0.02 1 60 11 11 LEU HA H 4.15 0.02 1 61 11 11 LEU HB2 H 1.50 0.02 1 62 11 11 LEU C C 177.7 0.3 1 63 11 11 LEU CA C 55.7 0.3 1 64 11 11 LEU CB C 41.8 0.3 1 65 11 11 LEU N N 119.4 0.3 1 66 12 12 GLN H H 7.94 0.02 1 67 12 12 GLN HA H 4.16 0.02 1 68 12 12 GLN HB3 H 2.02 0.02 1 69 12 12 GLN C C 176.0 0.3 1 70 12 12 GLN CA C 56.0 0.3 1 71 12 12 GLN CB C 28.9 0.3 1 72 12 12 GLN N N 119.5 0.3 1 73 13 13 ALA H H 8.03 0.02 1 74 13 13 ALA HA H 4.16 0.02 1 75 13 13 ALA HB H 1.30 0.02 1 76 13 13 ALA C C 178.3 0.3 1 77 13 13 ALA CA C 53.0 0.3 1 78 13 13 ALA CB C 18.8 0.3 1 79 13 13 ALA N N 124.0 0.3 1 80 14 14 GLY H H 8.14 0.02 1 81 14 14 GLY HA2 H 3.82 0.02 1 82 14 14 GLY C C 174.0 0.3 1 83 14 14 GLY CA C 45.5 0.3 1 84 14 14 GLY N N 107.5 0.3 1 85 15 15 ALA H H 7.95 0.02 1 86 15 15 ALA HA H 4.21 0.02 1 87 15 15 ALA HB H 1.33 0.02 1 88 15 15 ALA C C 178.0 0.3 1 89 15 15 ALA CA C 52.8 0.3 1 90 15 15 ALA CB C 19.1 0.3 1 91 15 15 ALA N N 123.2 0.3 1 92 16 16 SER H H 8.14 0.02 1 93 16 16 SER HA H 4.32 0.02 1 94 16 16 SER HB2 H 3.83 0.02 1 95 16 16 SER C C 175.1 0.3 1 96 16 16 SER CA C 58.7 0.3 1 97 16 16 SER CB C 63.7 0.3 1 98 16 16 SER N N 114.3 0.3 1 99 17 17 GLN H H 8.25 0.02 1 100 17 17 GLN HA H 4.11 0.02 1 101 17 17 GLN HB3 H 1.87 0.02 1 102 17 17 GLN C C 176.3 0.3 1 103 17 17 GLN CA C 56.7 0.3 1 104 17 17 GLN CB C 28.7 0.3 1 105 17 17 GLN N N 121.7 0.3 1 106 18 18 PHE H H 8.06 0.02 1 107 18 18 PHE HA H 4.43 0.02 1 108 18 18 PHE HB3 H 3.08 0.02 1 109 18 18 PHE C C 175.8 0.3 1 110 18 18 PHE CA C 58.6 0.3 1 111 18 18 PHE CB C 39.2 0.3 1 112 18 18 PHE N N 119.6 0.3 1 113 19 19 GLU H H 8.04 0.02 1 114 19 19 GLU HA H 4.11 0.02 1 115 19 19 GLU HB2 H 1.97 0.02 1 116 19 19 GLU HG2 H 2.16 0.02 1 117 19 19 GLU C C 177.0 0.3 1 118 19 19 GLU CA C 57.5 0.3 1 119 19 19 GLU CB C 30.1 0.3 1 120 19 19 GLU N N 120.8 0.3 1 121 20 20 THR H H 7.96 0.02 1 122 20 20 THR HA H 4.15 0.02 1 123 20 20 THR HB H 4.24 0.02 1 124 20 20 THR HG2 H 1.15 0.02 1 125 20 20 THR C C 175.5 0.3 1 126 20 20 THR CA C 63.0 0.3 1 127 20 20 THR CB C 69.4 0.3 1 128 20 20 THR CG2 C 21.8 0.3 1 129 20 20 THR N N 113.9 0.3 1 130 21 21 SER H H 8.19 0.02 1 131 21 21 SER C C 177.1 0.3 1 132 21 21 SER CA C 60.5 0.3 1 133 21 21 SER CB C 63.2 0.3 1 134 21 21 SER N N 117.6 0.3 1 135 22 22 ALA H H 8.31 0.02 1 136 22 22 ALA HA H 3.90 0.02 1 137 22 22 ALA HB H 1.26 0.02 1 138 22 22 ALA C C 178.4 0.3 1 139 22 22 ALA CA C 54.4 0.3 1 140 22 22 ALA CB C 18.4 0.3 1 141 22 22 ALA N N 124.2 0.3 1 142 23 23 ALA H H 7.81 0.02 1 143 23 23 ALA HA H 3.95 0.02 1 144 23 23 ALA HB H 1.37 0.02 1 145 23 23 ALA C C 179.4 0.3 1 146 23 23 ALA CA C 54.3 0.3 1 147 23 23 ALA CB C 18.4 0.3 1 148 23 23 ALA N N 119.8 0.3 1 149 24 24 LYS H H 7.70 0.02 1 150 24 24 LYS HA H 3.96 0.02 1 151 24 24 LYS HB3 H 1.77 0.02 1 152 24 24 LYS C C 178.0 0.3 1 153 24 24 LYS CA C 58.2 0.3 1 154 24 24 LYS CB C 32.4 0.3 1 155 24 24 LYS N N 117.7 0.3 1 156 25 25 LEU H H 7.76 0.02 1 157 25 25 LEU HA H 4.06 0.02 1 158 25 25 LEU HB2 H 1.47 0.02 1 159 25 25 LEU C C 177.9 0.3 1 160 25 25 LEU CA C 56.6 0.3 1 161 25 25 LEU CB C 41.9 0.3 1 162 25 25 LEU N N 119.7 0.3 1 163 26 26 LYS H H 7.86 0.02 1 164 26 26 LYS HA H 3.90 0.02 1 165 26 26 LYS HB3 H 1.77 0.02 1 166 26 26 LYS C C 177.2 0.3 1 167 26 26 LYS CA C 58.0 0.3 1 168 26 26 LYS CB C 32.4 0.3 1 169 26 26 LYS N N 118.9 0.3 1 170 27 27 ARG H H 7.69 0.02 1 171 27 27 ARG HA H 3.96 0.02 1 172 27 27 ARG HB3 H 1.74 0.02 1 173 27 27 ARG C C 176.8 0.3 1 174 27 27 ARG CA C 57.4 0.3 1 175 27 27 ARG CB C 30.4 0.3 1 176 27 27 ARG N N 118.3 0.3 1 177 28 28 LYS H H 7.71 0.02 1 178 28 28 LYS HA H 3.96 0.02 1 179 28 28 LYS HB3 H 1.76 0.02 1 180 28 28 LYS C C 176.9 0.3 1 181 28 28 LYS CA C 57.3 0.3 1 182 28 28 LYS CB C 32.7 0.3 1 183 28 28 LYS N N 118.7 0.3 1 184 29 29 TYR H H 7.83 0.02 1 185 29 29 TYR N N 116.7 0.3 1 186 30 30 TRP H H 7.78 0.02 1 187 30 30 TRP N N 120.5 0.3 1 188 31 31 TRP H H 6.95 0.02 1 189 31 31 TRP CA C 57.5 0.3 1 190 31 31 TRP N N 120.0 0.3 1 191 32 32 LYS H H 7.28 0.02 1 192 32 32 LYS HA H 4.00 0.02 1 193 32 32 LYS HB3 H 1.75 0.02 1 194 32 32 LYS C C 175.8 0.3 1 195 32 32 LYS CA C 57.0 0.3 1 196 32 32 LYS CB C 32.2 0.3 1 197 32 32 LYS N N 117.4 0.3 1 198 33 33 ASN H H 7.55 0.02 1 199 33 33 ASN HA H 4.68 0.02 1 200 33 33 ASN HB2 H 2.76 0.02 1 201 33 33 ASN C C 174.7 0.3 1 202 33 33 ASN CA C 52.9 0.3 1 203 33 33 ASN CB C 39.5 0.3 1 204 33 33 ASN N N 117.5 0.3 1 205 34 34 LEU H H 8.35 0.02 1 206 34 34 LEU C C 177.5 0.3 1 207 34 34 LEU CA C 58.1 0.3 1 208 34 34 LEU CB C 41.8 0.3 1 209 34 34 LEU N N 124.3 0.3 1 210 35 35 LYS H H 8.09 0.02 1 211 35 35 LYS HA H 3.64 0.02 1 212 35 35 LYS HB3 H 1.76 0.02 1 213 35 35 LYS HE2 H 2.78 0.02 1 214 35 35 LYS C C 177.6 0.3 1 215 35 35 LYS CA C 60.5 0.3 1 216 35 35 LYS CB C 32.0 0.3 1 217 35 35 LYS N N 117.5 0.3 1 218 36 36 MET H H 7.85 0.02 1 219 36 36 MET HA H 4.11 0.02 1 220 36 36 MET HB2 H 1.97 0.02 1 221 36 36 MET C C 177.6 0.3 1 222 36 36 MET N N 115.3 0.3 1 223 37 37 MET H H 7.89 0.02 1 224 37 37 MET HA H 4.09 0.02 1 225 37 37 MET HB2 H 1.82 0.02 1 226 37 37 MET HE H 2.16 0.02 1 227 37 37 MET C C 177.7 0.3 1 228 37 37 MET CA C 58.1 0.3 1 229 37 37 MET CB C 31.9 0.3 1 230 37 37 MET N N 116.4 0.3 1 231 38 38 ILE H H 8.10 0.02 1 232 38 38 ILE HA H 3.56 0.02 1 233 38 38 ILE HB H 1.92 0.02 1 234 38 38 ILE C C 177.1 0.3 1 235 38 38 ILE CA C 65.4 0.3 1 236 38 38 ILE CB C 37.2 0.3 1 237 38 38 ILE N N 117.9 0.3 1 238 39 39 ILE H H 7.77 0.02 1 239 39 39 ILE HA H 3.43 0.02 1 240 39 39 ILE HB H 1.92 0.02 1 241 39 39 ILE C C 177.1 0.3 1 242 39 39 ILE CA C 65.8 0.3 1 243 39 39 ILE N N 118.6 0.3 1 244 40 40 LEU H H 8.22 0.02 1 245 40 40 LEU HA H 3.92 0.02 1 246 40 40 LEU HB2 H 1.55 0.02 1 247 40 40 LEU C C 178.7 0.3 1 248 40 40 LEU CA C 58.1 0.3 1 249 40 40 LEU CB C 41.5 0.3 1 250 40 40 LEU N N 117.8 0.3 1 251 41 41 GLY H H 8.48 0.02 1 252 41 41 GLY HA2 H 3.48 0.02 1 253 41 41 GLY C C 174.2 0.3 1 254 41 41 GLY CA C 47.7 0.3 1 255 41 41 GLY N N 107.2 0.3 1 256 42 42 VAL H H 8.36 0.02 1 257 42 42 VAL HA H 3.42 0.02 1 258 42 42 VAL HB H 2.18 0.02 1 259 42 42 VAL HG1 H 0.77 0.02 1 260 42 42 VAL HG2 H 0.91 0.02 1 261 42 42 VAL C C 177.3 0.3 1 262 42 42 VAL CA C 67.1 0.3 1 263 42 42 VAL CB C 31.0 0.3 1 264 42 42 VAL N N 120.8 0.3 1 265 43 43 ILE H H 8.09 0.02 1 266 43 43 ILE HA H 3.53 0.02 1 267 43 43 ILE HB H 1.97 0.02 1 268 43 43 ILE C C 177.4 0.3 1 269 43 43 ILE CB C 37.1 0.3 1 270 43 43 ILE N N 118.6 0.3 1 271 44 44 CYS H H 8.34 0.02 1 272 44 44 CYS HA H 3.79 0.02 1 273 44 44 CYS HB2 H 3.03 0.02 1 274 44 44 CYS HB3 H 2.45 0.02 2 275 44 44 CYS C C 175.7 0.3 1 276 44 44 CYS CA C 64.8 0.3 1 277 44 44 CYS CB C 26.6 0.3 1 278 44 44 CYS N N 116.4 0.3 1 279 45 45 ALA H H 8.21 0.02 1 280 45 45 ALA HA H 3.79 0.02 1 281 45 45 ALA HB H 1.34 0.02 1 282 45 45 ALA C C 178.3 0.3 1 283 45 45 ALA CB C 17.5 0.3 1 284 45 45 ALA N N 120.4 0.3 1 285 46 46 ILE H H 8.07 0.02 1 286 46 46 ILE HA H 3.42 0.02 1 287 46 46 ILE HB H 1.97 0.02 1 288 46 46 ILE C C 177.2 0.3 1 289 46 46 ILE CA C 65.5 0.3 1 290 46 46 ILE CB C 37.2 0.3 1 291 46 46 ILE N N 116.3 0.3 1 292 47 47 ILE H H 8.03 0.02 1 293 47 47 ILE HA H 3.42 0.02 1 294 47 47 ILE HB H 1.97 0.02 1 295 47 47 ILE HD1 H 0.63 0.02 1 296 47 47 ILE C C 176.5 0.3 1 297 47 47 ILE CA C 65.8 0.3 1 298 47 47 ILE N N 118.7 0.3 1 299 48 48 LEU H H 8.18 0.02 1 300 48 48 LEU HA H 3.87 0.02 1 301 48 48 LEU HB2 H 1.50 0.02 1 302 48 48 LEU C C 178.2 0.3 1 303 48 48 LEU CA C 58.5 0.3 1 304 48 48 LEU CB C 41.4 0.3 1 305 48 48 LEU N N 118.3 0.3 1 306 49 49 ILE H H 8.21 0.02 1 307 49 49 ILE HA H 3.48 0.02 1 308 49 49 ILE HB H 1.97 0.02 1 309 49 49 ILE C C 177.2 0.3 1 310 49 49 ILE CA C 65.9 0.3 1 311 49 49 ILE CB C 37.2 0.3 1 312 49 49 ILE N N 117.9 0.3 1 313 50 50 ILE H H 8.19 0.02 1 314 50 50 ILE HA H 3.43 0.02 1 315 50 50 ILE HB H 2.08 0.02 1 316 50 50 ILE C C 177.4 0.3 1 317 50 50 ILE CA C 66.1 0.3 1 318 50 50 ILE CB C 37.1 0.3 1 319 50 50 ILE N N 119.2 0.3 1 320 51 51 ILE H H 8.26 0.02 1 321 51 51 ILE HA H 3.63 0.02 1 322 51 51 ILE HB H 2.10 0.02 1 323 51 51 ILE C C 177.6 0.3 1 324 51 51 ILE CA C 66.1 0.3 1 325 51 51 ILE CB C 37.4 0.3 1 326 51 51 ILE N N 119.0 0.3 1 327 52 52 ILE H H 8.43 0.02 1 328 52 52 ILE HA H 3.58 0.02 1 329 52 52 ILE HB H 1.97 0.02 1 330 52 52 ILE HG2 H 0.79 0.02 1 331 52 52 ILE C C 178.9 0.3 1 332 52 52 ILE CA C 65.8 0.3 1 333 52 52 ILE CB C 37.5 0.3 1 334 52 52 ILE N N 119.2 0.3 1 335 53 53 VAL H H 8.71 0.02 1 336 53 53 VAL HA H 3.43 0.02 1 337 53 53 VAL HB H 2.13 0.02 1 338 53 53 VAL HG1 H 0.71 0.02 1 339 53 53 VAL HG2 H 0.95 0.02 1 340 53 53 VAL C C 178.2 0.3 1 341 53 53 VAL CA C 67.1 0.3 1 342 53 53 VAL CB C 31.1 0.3 1 343 53 53 VAL N N 120.1 0.3 1 344 54 54 TYR H H 8.75 0.02 1 345 54 54 TYR HA H 3.87 0.02 1 346 54 54 TYR HB3 H 2.86 0.02 1 347 54 54 TYR C C 177.1 0.3 1 348 54 54 TYR CA C 62.2 0.3 1 349 54 54 TYR CB C 38.5 0.3 1 350 54 54 TYR N N 120.1 0.3 1 351 55 55 PHE H H 8.11 0.02 1 352 55 55 PHE HA H 4.37 0.02 1 353 55 55 PHE HB2 H 2.97 0.02 1 354 55 55 PHE HB3 H 3.31 0.02 2 355 55 55 PHE C C 176.1 0.3 1 356 55 55 PHE CA C 60.1 0.3 1 357 55 55 PHE CB C 39.2 0.3 1 358 55 55 PHE N N 113.2 0.3 1 359 56 56 SER H H 7.72 0.02 1 360 56 56 SER HA H 4.48 0.02 1 361 56 56 SER HB2 H 3.92 0.02 1 362 56 56 SER C C 173.2 0.3 1 363 56 56 SER CA C 59.7 0.3 1 364 56 56 SER CB C 64.4 0.3 1 365 56 56 SER N N 114.1 0.3 1 366 57 57 THR H H 7.15 0.02 1 367 57 57 THR HA H 4.04 0.02 1 368 57 57 THR HB H 4.12 0.02 1 369 57 57 THR HG2 H 1.08 0.02 1 370 57 57 THR C C 178.4 0.3 1 371 57 57 THR CA C 63.1 0.3 1 372 57 57 THR CB C 70.9 0.3 1 373 57 57 THR CG2 C 22.2 0.3 1 374 57 57 THR N N 118.1 0.3 1 stop_ save_