data_16514 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR chemical shifts of soluble synaptobrevin (1-96) in buffer and in DPC micelle ; _BMRB_accession_number 16514 _BMRB_flat_file_name bmr16514.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 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 174 "13C chemical shifts" 543 "15N chemical shifts" 174 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-01-20 update BMRB 'complete entry citation' 2009-11-20 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 syb96 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label syb96 $syb96 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_syb96 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common syb96 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; MSATAATVPPAAPAGEGGPP APPPNLTSNRRLQQTQAQVD EVVDIMRVNVDKVLERDQKL SELDDRADALQAGASQFETS AAKLKRKYWWKNLKMM ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ALA 4 THR 5 ALA 6 ALA 7 THR 8 VAL 9 PRO 10 PRO 11 ALA 12 ALA 13 PRO 14 ALA 15 GLY 16 GLU 17 GLY 18 GLY 19 PRO 20 PRO 21 ALA 22 PRO 23 PRO 24 PRO 25 ASN 26 LEU 27 THR 28 SER 29 ASN 30 ARG 31 ARG 32 LEU 33 GLN 34 GLN 35 THR 36 GLN 37 ALA 38 GLN 39 VAL 40 ASP 41 GLU 42 VAL 43 VAL 44 ASP 45 ILE 46 MET 47 ARG 48 VAL 49 ASN 50 VAL 51 ASP 52 LYS 53 VAL 54 LEU 55 GLU 56 ARG 57 ASP 58 GLN 59 LYS 60 LEU 61 SER 62 GLU 63 LEU 64 ASP 65 ASP 66 ARG 67 ALA 68 ASP 69 ALA 70 LEU 71 GLN 72 ALA 73 GLY 74 ALA 75 SER 76 GLN 77 PHE 78 GLU 79 THR 80 SER 81 ALA 82 ALA 83 LYS 84 LEU 85 LYS 86 ARG 87 LYS 88 TYR 89 TRP 90 TRP 91 LYS 92 ASN 93 LEU 94 LYS 95 MET 96 MET 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 3.69e-62 BMRB 4272 synaptobrevinII 100.00 96 98.96 98.96 6.21e-61 PDB 1KIL "Three-Dimensional Structure Of The ComplexinSNARE COMPLEX" 67.71 66 100.00 100.00 9.64e-38 PDB 1N7S "High Resolution Structure Of A Truncated Neuronal Snare Complex" 64.58 63 100.00 100.00 7.63e-35 PDB 1SFC "Neuronal Synaptic Fusion Complex" 100.00 96 100.00 100.00 1.25e-61 PDB 2KOG "Lipid-Bound Synaptobrevin Solution Nmr Structure" 100.00 119 100.00 100.00 3.19e-62 PDB 2N1T "Dynamic Binding Mode Of A Synaptotagmin-1-snare Complex In Solution" 71.88 69 100.00 100.00 6.53e-41 PDB 3HD7 "Helical Extension Of The Neuronal Snare Complex Into The Membrane, Spacegroup C 1 2 1" 69.79 91 100.00 100.00 5.63e-40 PDB 3IPD "Helical Extension Of The Neuronal Snare Complex Into The Membrane, Spacegroup I 21 21 21" 69.79 91 100.00 100.00 5.63e-40 PDB 3J96 "Structure Of 20s Supercomplex Determined By Single Particle Cryoelectron Microscopy (state I)" 64.58 63 100.00 100.00 7.63e-35 PDB 3J97 "Structure Of 20s Supercomplex Determined By Single Particle Cryoelectron Microscopy (state Ii)" 64.58 63 100.00 100.00 7.63e-35 PDB 3J98 "Structure Of 20s Supercomplex Determined By Single Particle Cryoelectron Microscopy (state Iiia)" 64.58 63 100.00 100.00 7.63e-35 PDB 3J99 "Structure Of 20s Supercomplex Determined By Single Particle Cryoelectron Microscopy (state Iiib)" 64.58 63 100.00 100.00 7.63e-35 PDB 5CCG "Structure Of The Ca2+-bound Synaptotagmin-1 Snare Complex (long Unit Cell Form)" 64.58 63 100.00 100.00 7.63e-35 PDB 5CCH "Structure Of The Ca2+-bound Synaptotagmin-1 Snare Complex (short Unit Cell Form)" 64.58 63 100.00 100.00 7.63e-35 PDB 5CCI "Structure Of The Mg2+-bound Synaptotagmin-1 Snare Complex (short Unit Cell Form)" 64.58 63 100.00 100.00 7.63e-35 DBJ BAC41125 "unnamed protein product [Mus musculus]" 100.00 116 100.00 100.00 3.69e-62 DBJ BAE90084 "unnamed protein product [Macaca fascicularis]" 100.00 116 98.96 98.96 2.23e-61 DBJ BAF82244 "unnamed protein product [Homo sapiens]" 100.00 116 98.96 98.96 2.23e-61 DBJ BAG73857 "vesicle-associated membrane protein 2 [synthetic construct]" 98.96 118 98.95 98.95 2.84e-60 EMBL CAA12385 "vesicle associated membrane protein 2 [Homo sapiens]" 100.00 116 98.96 98.96 2.09e-61 EMBL CAA53792 "synaptobrevin [Bos taurus]" 100.00 116 98.96 98.96 2.09e-61 EMBL CAB43509 "vesicle associated membrane protein 2B [Rattus norvegicus]" 100.00 135 100.00 100.00 2.72e-61 EMBL CDQ77958 "unnamed protein product [Oncorhynchus mykiss]" 75.00 124 97.22 97.22 2.18e-41 GB AAA42321 "vesicle associated membrane protein VAMP-2 [Rattus norvegicus]" 100.00 116 100.00 100.00 3.69e-62 GB AAA60604 "synaptobrevin 2 (SYB2) [Homo sapiens]" 100.00 116 98.96 98.96 2.09e-61 GB AAB03463 "VAMP-2 [Mus musculus]" 100.00 116 100.00 100.00 3.69e-62 GB AAB62931 "vesicle associated membrane protein 2 [Mus musculus]" 100.00 116 100.00 100.00 3.69e-62 GB AAB88138 "synaptobrevin [Xenopus laevis]" 77.08 114 97.30 98.65 1.08e-43 REF NP_001027992 "vesicle-associated membrane protein 2 [Macaca mulatta]" 100.00 116 98.96 98.96 2.23e-61 REF NP_001034578 "vesicle-associated membrane protein 3 [Gallus gallus]" 70.83 104 97.06 97.06 8.75e-39 REF NP_001080944 "vesicle-associated membrane protein 2 [Xenopus laevis]" 77.08 114 97.30 98.65 1.08e-43 REF NP_001088233 "vesicle-associated membrane protein 1 (synaptobrevin 1) [Xenopus laevis]" 69.79 101 98.51 98.51 1.19e-38 REF NP_001272142 "uncharacterized protein LOC101864935 [Macaca fascicularis]" 100.00 116 98.96 98.96 2.23e-61 SP P47193 "RecName: Full=Vesicle-associated membrane protein 2; Short=VAMP-2; AltName: Full=SYBII; AltName: Full=Synaptobrevin-2" 77.08 114 97.30 98.65 1.08e-43 SP P63026 "RecName: Full=Vesicle-associated membrane protein 2; Short=VAMP-2; AltName: Full=Synaptobrevin-2" 100.00 116 98.96 98.96 2.09e-61 SP P63027 "RecName: Full=Vesicle-associated membrane protein 2; Short=VAMP-2; AltName: Full=Synaptobrevin-2" 100.00 116 98.96 98.96 2.23e-61 SP P63044 "RecName: Full=Vesicle-associated membrane protein 2; Short=VAMP-2; AltName: Full=Synaptobrevin-2" 100.00 116 100.00 100.00 3.69e-62 SP P63045 "RecName: Full=Vesicle-associated membrane protein 2; Short=VAMP-2; AltName: Full=Synaptobrevin-2" 100.00 116 100.00 100.00 3.69e-62 TPG DAA18807 "TPA: vesicle-associated membrane protein 2 [Bos taurus]" 100.00 116 98.96 98.96 2.09e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $syb96 '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 $syb96 '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 $syb96 0.2 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 60 mM 'natural abundance' NaCl 300 mM 'natural abundance' DTT 5 mM 'natural abundance' EDTA 1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $syb96 0.5 mM '[U-99% 13C; U-99% 15N]' DPC 300 mM 'natural abundance' 'potassium phosphate' 60 mM 'natural abundance' NaCl 300 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . 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_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 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' 300 . mM pH 6.1 . pH pressure 1 . atm temperature 291 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 300 . mM pH 6.1 . 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 '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CA)CO' 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 syb96 _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 H H 8.447 0.001 1 2 1 1 MET C C 176.098 0.000 1 3 1 1 MET CA C 55.556 0.034 1 4 1 1 MET CB C 32.989 0.004 1 5 1 1 MET N N 122.195 0.012 1 6 2 2 SER H H 8.411 0.001 1 7 2 2 SER C C 174.322 0.000 1 8 2 2 SER CA C 58.291 0.001 1 9 2 2 SER CB C 63.881 0.005 1 10 2 2 SER N N 117.702 0.009 1 11 3 3 ALA H H 8.475 0.001 1 12 3 3 ALA C C 177.956 0.000 1 13 3 3 ALA CA C 52.764 0.007 1 14 3 3 ALA CB C 19.145 0.001 1 15 3 3 ALA N N 126.483 0.007 1 16 4 4 THR H H 8.102 0.002 1 17 4 4 THR C C 174.323 0.000 1 18 4 4 THR CA C 61.748 0.013 1 19 4 4 THR CB C 70.018 0.018 1 20 4 4 THR N N 113.208 0.007 1 21 5 5 ALA H H 8.230 0.001 1 22 5 5 ALA C C 177.287 0.000 1 23 5 5 ALA CA C 52.464 0.000 1 24 5 5 ALA CB C 19.184 0.000 1 25 5 5 ALA N N 126.719 0.008 1 26 6 6 ALA H H 8.265 0.001 1 27 6 6 ALA C C 177.809 0.000 1 28 6 6 ALA CA C 52.419 0.002 1 29 6 6 ALA CB C 19.175 0.001 1 30 6 6 ALA N N 123.441 0.015 1 31 7 7 THR H H 8.135 0.001 1 32 7 7 THR C C 174.249 0.000 1 33 7 7 THR CA C 61.974 0.009 1 34 7 7 THR CB C 70.040 0.034 1 35 7 7 THR N N 114.272 0.054 1 36 8 8 VAL H H 8.188 0.010 1 37 8 8 VAL C C 173.920 0.000 1 38 8 8 VAL CA C 59.739 0.000 1 39 8 8 VAL CB C 32.716 0.000 1 40 8 8 VAL N N 124.681 0.094 1 41 10 10 PRO C C 176.488 0.000 1 42 10 10 PRO CA C 62.706 0.000 1 43 10 10 PRO CB C 32.127 0.000 1 44 11 11 ALA H H 8.311 0.000 1 45 11 11 ALA C C 177.091 0.009 1 46 11 11 ALA CA C 52.067 0.014 1 47 11 11 ALA CB C 19.174 0.000 1 48 11 11 ALA N N 124.536 0.043 1 49 12 12 ALA H H 8.285 0.008 1 50 12 12 ALA C C 175.455 0.000 1 51 12 12 ALA CA C 50.294 0.000 1 52 12 12 ALA CB C 18.145 0.000 1 53 12 12 ALA N N 124.901 0.025 1 54 13 13 PRO C C 176.741 0.000 1 55 13 13 PRO CA C 62.972 0.000 1 56 13 13 PRO CB C 32.160 0.000 1 57 14 14 ALA H H 8.473 0.001 1 58 14 14 ALA C C 178.395 0.000 1 59 14 14 ALA CA C 52.642 0.008 1 60 14 14 ALA CB C 19.078 0.004 1 61 14 14 ALA N N 124.754 0.006 1 62 15 15 GLY H H 8.371 0.001 1 63 15 15 GLY C C 174.274 0.000 1 64 15 15 GLY CA C 45.255 0.049 1 65 15 15 GLY N N 108.357 0.010 1 66 16 16 GLU H H 8.313 0.002 1 67 16 16 GLU C C 177.050 0.000 1 68 16 16 GLU CA C 56.558 0.004 1 69 16 16 GLU CB C 30.298 0.008 1 70 16 16 GLU N N 120.615 0.009 1 71 17 17 GLY H H 8.521 0.001 1 72 17 17 GLY C C 174.312 0.011 1 73 17 17 GLY CA C 45.256 0.047 1 74 17 17 GLY N N 110.132 0.007 1 75 18 18 GLY H H 8.097 0.002 1 76 18 18 GLY C C 171.147 0.000 1 77 18 18 GLY CA C 44.416 0.110 1 78 18 18 GLY N N 108.988 0.040 1 79 20 20 PRO C C 176.285 0.013 1 80 20 20 PRO CA C 62.722 0.000 1 81 20 20 PRO CB C 32.018 0.000 1 82 21 21 ALA H H 8.358 0.008 1 83 21 21 ALA C C 175.007 0.000 1 84 21 21 ALA CA C 50.249 0.000 1 85 21 21 ALA CB C 18.040 0.000 1 86 21 21 ALA N N 125.649 0.032 1 87 24 24 PRO C C 176.551 0.000 1 88 24 24 PRO CA C 63.109 0.000 1 89 24 24 PRO CB C 32.072 0.000 1 90 25 25 ASN H H 8.467 0.001 1 91 25 25 ASN C C 175.287 0.000 1 92 25 25 ASN CA C 53.109 0.011 1 93 25 25 ASN CB C 38.572 0.009 1 94 25 25 ASN N N 118.178 0.004 1 95 26 26 LEU H H 8.274 0.001 1 96 26 26 LEU C C 177.742 0.000 1 97 26 26 LEU CA C 55.410 0.003 1 98 26 26 LEU CB C 42.295 0.002 1 99 26 26 LEU N N 122.942 0.019 1 100 27 27 THR H H 8.130 0.002 1 101 27 27 THR C C 174.807 0.000 1 102 27 27 THR CA C 62.157 0.033 1 103 27 27 THR CB C 69.868 0.025 1 104 27 27 THR N N 113.988 0.022 1 105 28 28 SER H H 8.246 0.001 1 106 28 28 SER C C 174.472 0.000 1 107 28 28 SER CA C 58.621 0.007 1 108 28 28 SER CB C 63.692 0.004 1 109 28 28 SER N N 117.579 0.027 1 110 29 29 ASN H H 8.418 0.001 1 111 29 29 ASN C C 175.407 0.000 1 112 29 29 ASN CA C 53.492 0.012 1 113 29 29 ASN CB C 38.557 0.107 1 114 29 29 ASN N N 120.846 0.005 1 115 30 30 ARG H H 8.230 0.002 1 116 30 30 ARG C C 176.487 0.000 1 117 30 30 ARG CA C 56.600 0.000 1 118 30 30 ARG CB C 30.442 0.000 1 119 30 30 ARG N N 121.346 0.017 1 120 31 31 ARG H H 8.280 0.001 1 121 31 31 ARG C C 176.590 0.000 1 122 31 31 ARG CA C 56.587 0.004 1 123 31 31 ARG CB C 30.378 0.040 1 124 31 31 ARG N N 121.598 0.023 1 125 32 32 LEU H H 8.182 0.001 1 126 32 32 LEU C C 177.478 0.000 1 127 32 32 LEU CA C 55.401 0.037 1 128 32 32 LEU CB C 42.183 0.033 1 129 32 32 LEU N N 122.758 0.029 1 130 33 33 GLN H H 8.288 0.001 1 131 33 33 GLN C C 176.066 0.000 1 132 33 33 GLN CA C 56.085 0.000 1 133 33 33 GLN CB C 29.368 0.000 1 134 33 33 GLN N N 120.674 0.017 1 135 34 34 GLN H H 8.387 0.001 1 136 34 34 GLN C C 176.277 0.000 1 137 34 34 GLN CA C 56.100 0.002 1 138 34 34 GLN CB C 29.459 0.019 1 139 34 34 GLN N N 121.423 0.010 1 140 35 35 THR H H 8.222 0.001 1 141 35 35 THR C C 174.571 0.000 1 142 35 35 THR CA C 62.128 0.009 1 143 35 35 THR CB C 70.028 0.016 1 144 35 35 THR N N 115.414 0.008 1 145 36 36 GLN H H 8.419 0.001 1 146 36 36 GLN C C 175.594 0.000 1 147 36 36 GLN CA C 55.895 0.006 1 148 36 36 GLN CB C 29.410 0.008 1 149 36 36 GLN N N 122.666 0.006 1 150 37 37 ALA H H 8.316 0.002 1 151 37 37 ALA C C 177.665 0.000 1 152 37 37 ALA CA C 52.672 0.003 1 153 37 37 ALA CB C 18.940 0.056 1 154 37 37 ALA N N 125.113 0.033 1 155 38 38 GLN H H 8.319 0.001 1 156 38 38 GLN C C 176.084 0.000 1 157 38 38 GLN CA C 55.827 0.021 1 158 38 38 GLN CB C 29.362 0.018 1 159 38 38 GLN N N 119.966 0.013 1 160 39 39 VAL H H 8.172 0.001 1 161 39 39 VAL C C 175.838 0.000 1 162 39 39 VAL CA C 62.398 0.003 1 163 39 39 VAL CB C 32.916 0.022 1 164 39 39 VAL N N 121.414 0.020 1 165 40 40 ASP H H 8.383 0.001 1 166 40 40 ASP C C 175.962 0.000 1 167 40 40 ASP CA C 54.494 0.000 1 168 40 40 ASP CB C 41.200 0.000 1 169 40 40 ASP N N 123.603 0.011 1 170 41 41 GLU H H 8.236 0.002 1 171 41 41 GLU C C 176.238 0.000 1 172 41 41 GLU CA C 56.610 0.000 1 173 41 41 GLU CB C 30.468 0.004 1 174 41 41 GLU N N 121.309 0.021 1 175 42 42 VAL H H 8.228 0.002 1 176 42 42 VAL C C 176.172 0.000 1 177 42 42 VAL CA C 62.633 0.000 1 178 42 42 VAL CB C 32.511 0.000 1 179 42 42 VAL N N 122.318 0.020 1 180 43 43 VAL H H 8.198 0.002 1 181 43 43 VAL C C 175.730 0.000 1 182 43 43 VAL CA C 62.378 0.041 1 183 43 43 VAL CB C 32.814 0.052 1 184 43 43 VAL N N 124.362 0.044 1 185 44 44 ASP H H 8.370 0.001 1 186 44 44 ASP C C 176.459 0.000 1 187 44 44 ASP CA C 54.189 0.006 1 188 44 44 ASP CB C 41.253 0.084 1 189 44 44 ASP N N 124.447 0.028 1 190 45 45 ILE H H 8.087 0.001 1 191 45 45 ILE C C 176.376 0.000 1 192 45 45 ILE CA C 61.780 0.005 1 193 45 45 ILE CB C 38.853 0.111 1 194 45 45 ILE N N 121.344 0.010 1 195 46 46 MET H H 8.342 0.000 1 196 46 46 MET C C 176.332 0.000 1 197 46 46 MET CA C 55.531 0.021 1 198 46 46 MET CB C 32.024 0.012 1 199 46 46 MET N N 122.341 0.042 1 200 47 47 ARG H H 8.106 0.003 1 201 47 47 ARG C C 176.131 0.000 1 202 47 47 ARG CA C 56.195 0.015 1 203 47 47 ARG CB C 30.610 0.002 1 204 47 47 ARG N N 122.040 0.050 1 205 48 48 VAL H H 8.059 0.002 1 206 48 48 VAL C C 175.777 0.000 1 207 48 48 VAL CA C 62.409 0.007 1 208 48 48 VAL CB C 32.825 0.006 1 209 48 48 VAL N N 120.740 0.017 1 210 49 49 ASN H H 8.518 0.001 1 211 49 49 ASN C C 175.320 0.000 1 212 49 49 ASN CA C 53.248 0.004 1 213 49 49 ASN CB C 38.951 0.055 1 214 49 49 ASN N N 122.485 0.002 1 215 50 50 VAL H H 8.103 0.001 1 216 50 50 VAL C C 175.845 0.000 1 217 50 50 VAL CA C 62.605 0.003 1 218 50 50 VAL CB C 32.610 0.010 1 219 50 50 VAL N N 120.390 0.030 1 220 51 51 ASP H H 8.332 0.001 1 221 51 51 ASP C C 176.262 0.000 1 222 51 51 ASP CA C 54.736 0.010 1 223 51 51 ASP CB C 41.043 0.029 1 224 51 51 ASP N N 123.120 0.012 1 225 52 52 LYS H H 8.106 0.002 1 226 52 52 LYS C C 176.688 0.000 1 227 52 52 LYS CA C 56.519 0.028 1 228 52 52 LYS CB C 32.857 0.000 1 229 52 52 LYS N N 121.544 0.061 1 230 53 53 VAL H H 8.098 0.002 1 231 53 53 VAL C C 176.325 0.000 1 232 53 53 VAL CA C 63.091 0.003 1 233 53 53 VAL CB C 32.430 0.121 1 234 53 53 VAL N N 121.956 0.040 1 235 54 54 LEU H H 8.271 0.001 1 236 54 54 LEU C C 177.581 0.000 1 237 54 54 LEU CA C 55.365 0.010 1 238 54 54 LEU CB C 42.244 0.011 1 239 54 54 LEU N N 125.350 0.009 1 240 55 55 GLU H H 8.315 0.003 1 241 55 55 GLU C C 176.732 0.000 1 242 55 55 GLU CA C 56.914 0.000 1 243 55 55 GLU CB C 30.145 0.000 1 244 55 55 GLU N N 121.696 0.024 1 245 56 56 ARG H H 8.238 0.002 1 246 56 56 ARG C C 176.299 0.000 1 247 56 56 ARG CA C 56.686 0.016 1 248 56 56 ARG CB C 30.699 0.000 1 249 56 56 ARG N N 121.346 0.032 1 250 57 57 ASP H H 8.338 0.001 1 251 57 57 ASP C C 176.613 0.000 1 252 57 57 ASP CA C 54.745 0.042 1 253 57 57 ASP CB C 40.971 0.017 1 254 57 57 ASP N N 120.918 0.051 1 255 58 58 GLN H H 8.252 0.002 1 256 58 58 GLN C C 176.279 0.000 1 257 58 58 GLN CA C 56.468 0.000 1 258 58 58 GLN CB C 29.604 0.009 1 259 58 58 GLN N N 121.336 0.063 1 260 59 59 LYS H H 8.334 0.002 1 261 59 59 LYS C C 177.060 0.000 1 262 59 59 LYS CA C 56.676 0.001 1 263 59 59 LYS CB C 32.553 0.022 1 264 59 59 LYS N N 121.836 0.054 1 265 60 60 LEU H H 8.212 0.003 1 266 60 60 LEU C C 177.816 0.000 1 267 60 60 LEU CA C 55.648 0.001 1 268 60 60 LEU CB C 42.078 0.005 1 269 60 60 LEU N N 122.582 0.040 1 270 61 61 SER H H 8.247 0.001 1 271 61 61 SER C C 174.817 0.000 1 272 61 61 SER CA C 58.752 0.012 1 273 61 61 SER CB C 63.811 0.009 1 274 61 61 SER N N 115.972 0.004 1 275 62 62 GLU H H 8.345 0.002 1 276 62 62 GLU C C 176.612 0.000 1 277 62 62 GLU CA C 56.886 0.020 1 278 62 62 GLU CB C 29.999 0.012 1 279 62 62 GLU N N 122.376 0.022 1 280 63 63 LEU H H 8.040 0.001 1 281 63 63 LEU C C 177.203 0.000 1 282 63 63 LEU CA C 55.433 0.009 1 283 63 63 LEU CB C 42.214 0.062 1 284 63 63 LEU N N 121.543 0.010 1 285 64 64 ASP H H 8.157 0.003 1 286 64 64 ASP C C 176.025 0.000 1 287 64 64 ASP CA C 54.461 0.000 1 288 64 64 ASP CB C 41.532 0.008 1 289 64 64 ASP N N 120.989 0.031 1 290 65 65 ASP H H 8.249 0.003 1 291 65 65 ASP C C 176.637 0.000 1 292 65 65 ASP CA C 54.529 0.009 1 293 65 65 ASP CB C 41.109 0.045 1 294 65 65 ASP N N 121.358 0.016 1 295 66 66 ARG H H 8.177 0.002 1 296 66 66 ARG C C 176.696 0.000 1 297 66 66 ARG CA C 56.468 0.017 1 298 66 66 ARG CB C 30.434 0.010 1 299 66 66 ARG N N 120.725 0.014 1 300 67 67 ALA H H 8.230 0.001 1 301 67 67 ALA C C 178.091 0.000 1 302 67 67 ALA CA C 53.302 0.001 1 303 67 67 ALA CB C 18.922 0.007 1 304 67 67 ALA N N 124.155 0.010 1 305 68 68 ASP H H 8.244 0.001 1 306 68 68 ASP C C 176.545 0.000 1 307 68 68 ASP CA C 54.641 0.006 1 308 68 68 ASP CB C 40.910 0.006 1 309 68 68 ASP N N 118.791 0.016 1 310 69 69 ALA H H 8.057 0.002 1 311 69 69 ALA C C 178.281 0.000 1 312 69 69 ALA CA C 53.120 0.062 1 313 69 69 ALA CB C 18.959 0.029 1 314 69 69 ALA N N 123.608 0.008 1 315 70 70 LEU H H 8.099 0.001 1 316 70 70 LEU C C 177.844 0.000 1 317 70 70 LEU CA C 55.511 0.052 1 318 70 70 LEU CB C 41.933 0.046 1 319 70 70 LEU N N 120.026 0.044 1 320 71 71 GLN H H 8.129 0.002 1 321 71 71 GLN C C 175.981 0.000 1 322 71 71 GLN CA C 55.886 0.029 1 323 71 71 GLN CB C 29.180 0.005 1 324 71 71 GLN N N 120.286 0.013 1 325 72 72 ALA H H 8.252 0.001 1 326 72 72 ALA C C 178.403 0.000 1 327 72 72 ALA CA C 53.007 0.010 1 328 72 72 ALA CB C 18.998 0.016 1 329 72 72 ALA N N 124.757 0.018 1 330 73 73 GLY H H 8.335 0.001 1 331 73 73 GLY C C 174.136 0.000 1 332 73 73 GLY CA C 45.387 0.047 1 333 73 73 GLY N N 108.215 0.009 1 334 74 74 ALA H H 8.067 0.001 1 335 74 74 ALA C C 178.116 0.000 1 336 74 74 ALA CA C 52.764 0.038 1 337 74 74 ALA CB C 19.230 0.057 1 338 74 74 ALA N N 123.574 0.011 1 339 75 75 SER H H 8.347 0.001 1 340 75 75 SER C C 174.903 0.000 1 341 75 75 SER CA C 58.611 0.002 1 342 75 75 SER CB C 63.819 0.035 1 343 75 75 SER N N 115.004 0.004 1 344 76 76 GLN H H 8.365 0.001 1 345 76 76 GLN C C 175.841 0.000 1 346 76 76 GLN CA C 56.395 0.035 1 347 76 76 GLN CB C 29.055 0.026 1 348 76 76 GLN N N 121.834 0.023 1 349 77 77 PHE H H 8.098 0.001 1 350 77 77 PHE C C 175.812 0.000 1 351 77 77 PHE CA C 57.971 0.015 1 352 77 77 PHE CB C 39.546 0.006 1 353 77 77 PHE N N 119.988 0.036 1 354 78 78 GLU H H 8.193 0.001 1 355 78 78 GLU C C 176.715 0.000 1 356 78 78 GLU CA C 56.709 0.005 1 357 78 78 GLU CB C 30.433 0.034 1 358 78 78 GLU N N 121.837 0.025 1 359 79 79 THR H H 8.148 0.001 1 360 79 79 THR C C 175.087 0.000 1 361 79 79 THR CA C 62.125 0.002 1 362 79 79 THR CB C 70.132 0.019 1 363 79 79 THR N N 114.683 0.018 1 364 80 80 SER H H 8.452 0.001 1 365 80 80 SER C C 175.419 0.000 1 366 80 80 SER CA C 59.605 0.014 1 367 80 80 SER CB C 63.494 0.010 1 368 80 80 SER N N 117.835 0.007 1 369 81 81 ALA H H 8.308 0.003 1 370 81 81 ALA C C 178.741 0.000 1 371 81 81 ALA CA C 53.855 0.000 1 372 81 81 ALA CB C 18.494 0.000 1 373 81 81 ALA N N 125.216 0.033 1 374 82 82 ALA H H 8.019 0.001 1 375 82 82 ALA C C 179.072 0.000 1 376 82 82 ALA CA C 53.818 0.004 1 377 82 82 ALA CB C 18.835 0.016 1 378 82 82 ALA N N 121.714 0.004 1 379 83 83 LYS H H 7.964 0.000 1 380 83 83 LYS C C 177.646 0.000 1 381 83 83 LYS CA C 57.689 0.023 1 382 83 83 LYS CB C 32.617 0.000 1 383 83 83 LYS N N 118.916 0.069 1 384 84 84 LEU H H 7.897 0.000 1 385 84 84 LEU C C 177.862 0.000 1 386 84 84 LEU CA C 56.050 0.017 1 387 84 84 LEU CB C 42.108 0.038 1 388 84 84 LEU N N 121.005 0.006 1 389 85 85 LYS H H 7.950 0.002 1 390 85 85 LYS C C 177.076 0.000 1 391 85 85 LYS CA C 57.152 0.000 1 392 85 85 LYS CB C 32.762 0.000 1 393 85 85 LYS N N 120.404 0.016 1 394 86 86 ARG H H 7.928 0.001 1 395 86 86 ARG C C 176.541 0.000 1 396 86 86 ARG CA C 56.681 0.072 1 397 86 86 ARG CB C 30.520 0.042 1 398 86 86 ARG N N 120.349 0.006 1 399 87 87 LYS H H 7.984 0.001 1 400 87 87 LYS C C 176.898 0.000 1 401 87 87 LYS CA C 57.280 0.000 1 402 87 87 LYS CB C 32.704 0.026 1 403 87 87 LYS N N 121.013 0.012 1 404 88 88 TYR H H 8.000 0.002 1 405 88 88 TYR C C 176.196 0.000 1 406 88 88 TYR CA C 57.489 0.035 1 407 88 88 TYR CB C 37.672 0.022 1 408 88 88 TYR N N 118.706 0.025 1 409 89 89 TRP H H 7.680 0.001 1 410 89 89 TRP C C 176.317 0.000 1 411 89 89 TRP CA C 58.065 0.000 1 412 89 89 TRP CB C 29.048 0.000 1 413 89 89 TRP N N 121.037 0.005 1 414 90 90 TRP H H 7.245 0.000 1 415 90 90 TRP C C 176.252 0.000 1 416 90 90 TRP CA C 57.663 0.044 1 417 90 90 TRP CB C 28.627 0.069 1 418 90 90 TRP N N 120.334 0.003 1 419 91 91 LYS H H 7.495 0.001 1 420 91 91 LYS C C 176.130 0.000 1 421 91 91 LYS CA C 56.949 0.001 1 422 91 91 LYS CB C 32.689 0.019 1 423 91 91 LYS N N 121.302 0.010 1 424 92 92 ASN H H 8.041 0.001 1 425 92 92 ASN C C 175.089 0.000 1 426 92 92 ASN CA C 53.342 0.014 1 427 92 92 ASN CB C 38.809 0.071 1 428 92 92 ASN N N 118.102 0.006 1 429 93 93 LEU H H 7.962 0.000 1 430 93 93 LEU C C 177.234 0.000 1 431 93 93 LEU CA C 55.544 0.008 1 432 93 93 LEU CB C 42.433 0.023 1 433 93 93 LEU N N 121.991 0.009 1 434 94 94 LYS H H 8.154 0.003 1 435 94 94 LYS C C 176.251 0.000 1 436 94 94 LYS CA C 56.377 0.044 1 437 94 94 LYS CB C 32.754 0.000 1 438 94 94 LYS N N 120.992 0.025 1 439 95 95 MET H H 8.207 0.001 1 440 95 95 MET C C 175.191 0.000 1 441 95 95 MET CA C 55.356 0.003 1 442 95 95 MET CB C 32.841 0.016 1 443 95 95 MET N N 121.593 0.010 1 444 96 96 MET H H 7.874 0.001 1 445 96 96 MET C C 180.700 0.000 1 446 96 96 MET CA C 57.026 0.000 1 447 96 96 MET CB C 33.594 0.000 1 448 96 96 MET N N 126.438 0.006 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name syb96 _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 C C 175.983 0.000 1 2 1 1 MET CA C 55.766 0.000 1 3 1 1 MET CB C 33.095 0.000 1 4 2 2 SER H H 8.247 0.004 1 5 2 2 SER C C 174.335 0.000 1 6 2 2 SER CA C 58.386 0.000 1 7 2 2 SER CB C 63.957 0.035 1 8 2 2 SER N N 116.921 0.029 1 9 3 3 ALA H H 8.333 0.002 1 10 3 3 ALA C C 177.885 0.009 1 11 3 3 ALA CA C 52.886 0.015 1 12 3 3 ALA CB C 19.521 0.003 1 13 3 3 ALA N N 125.992 0.015 1 14 4 4 THR H H 7.973 0.004 1 15 4 4 THR C C 174.351 0.001 1 16 4 4 THR CA C 61.926 0.017 1 17 4 4 THR CB C 69.809 0.004 1 18 4 4 THR N N 112.366 0.019 1 19 5 5 ALA H H 8.094 0.004 1 20 5 5 ALA C C 177.176 0.019 1 21 5 5 ALA CA C 52.542 0.000 1 22 5 5 ALA CB C 19.515 0.000 1 23 5 5 ALA N N 126.037 0.012 1 24 6 6 ALA H H 8.106 0.005 1 25 6 6 ALA C C 177.733 0.009 1 26 6 6 ALA CA C 52.523 0.015 1 27 6 6 ALA CB C 19.511 0.018 1 28 6 6 ALA N N 122.782 0.019 1 29 7 7 THR H H 7.977 0.004 1 30 7 7 THR C C 174.208 0.005 1 31 7 7 THR CA C 61.884 0.003 1 32 7 7 THR CB C 69.936 0.014 1 33 7 7 THR N N 113.343 0.007 1 34 8 8 VAL H H 7.972 0.004 1 35 8 8 VAL C C 173.842 0.000 1 36 8 8 VAL CA C 59.732 0.000 1 37 8 8 VAL CB C 32.797 0.000 1 38 8 8 VAL N N 123.538 0.010 1 39 10 10 PRO C C 176.527 0.000 1 40 10 10 PRO CA C 62.926 0.000 1 41 10 10 PRO CB C 32.055 0.000 1 42 11 11 ALA H H 8.128 0.004 1 43 11 11 ALA C C 176.991 0.007 1 44 11 11 ALA CA C 52.133 0.001 1 45 11 11 ALA CB C 19.552 0.000 1 46 11 11 ALA N N 123.861 0.019 1 47 12 12 ALA H H 8.094 0.004 1 48 12 12 ALA C C 175.440 0.000 1 49 12 12 ALA CA C 50.339 0.000 1 50 12 12 ALA CB C 18.668 0.000 1 51 12 12 ALA N N 124.278 0.014 1 52 13 13 PRO C C 176.756 0.003 1 53 13 13 PRO CA C 63.182 0.000 1 54 13 13 PRO CB C 32.056 0.000 1 55 14 14 ALA H H 8.297 0.002 1 56 14 14 ALA C C 178.286 0.008 1 57 14 14 ALA CA C 52.621 0.006 1 58 14 14 ALA CB C 19.470 0.002 1 59 14 14 ALA N N 124.200 0.012 1 60 15 15 GLY H H 8.235 0.002 1 61 15 15 GLY C C 174.262 0.002 1 62 15 15 GLY CA C 45.373 0.010 1 63 15 15 GLY N N 108.033 0.017 1 64 16 16 GLU H H 8.217 0.002 1 65 16 16 GLU C C 176.988 0.007 1 66 16 16 GLU CA C 56.681 0.008 1 67 16 16 GLU CB C 30.404 0.001 1 68 16 16 GLU N N 120.549 0.010 1 69 17 17 GLY H H 8.391 0.003 1 70 17 17 GLY C C 174.293 0.005 1 71 17 17 GLY CA C 45.352 0.006 1 72 17 17 GLY N N 109.779 0.013 1 73 18 18 GLY H H 7.992 0.004 1 74 18 18 GLY C C 171.220 0.000 1 75 18 18 GLY CA C 44.452 0.062 1 76 18 18 GLY N N 108.783 0.010 1 77 20 20 PRO C C 176.204 0.012 1 78 20 20 PRO CA C 62.944 0.000 1 79 20 20 PRO CB C 31.915 0.000 1 80 21 21 ALA H H 8.151 0.004 1 81 21 21 ALA C C 174.957 0.000 1 82 21 21 ALA CA C 50.196 0.000 1 83 21 21 ALA CB C 18.512 0.000 1 84 21 21 ALA N N 125.044 0.019 1 85 24 24 PRO C C 176.646 0.001 1 86 24 24 PRO CA C 63.312 0.000 1 87 24 24 PRO CB C 31.993 0.000 1 88 25 25 ASN H H 8.324 0.002 1 89 25 25 ASN C C 175.302 0.007 1 90 25 25 ASN CA C 53.281 0.015 1 91 25 25 ASN CB C 38.752 0.023 1 92 25 25 ASN N N 117.532 0.007 1 93 26 26 LEU H H 8.201 0.003 1 94 26 26 LEU C C 177.469 0.003 1 95 26 26 LEU CA C 55.784 0.017 1 96 26 26 LEU CB C 42.541 0.007 1 97 26 26 LEU N N 122.353 0.012 1 98 27 27 THR H H 7.986 0.005 1 99 27 27 THR C C 174.757 0.003 1 100 27 27 THR CA C 62.156 0.013 1 101 27 27 THR CB C 69.639 0.083 1 102 27 27 THR N N 112.571 0.046 1 103 28 28 SER H H 8.130 0.004 1 104 28 28 SER C C 174.445 0.000 1 105 28 28 SER CA C 58.727 0.006 1 106 28 28 SER CB C 63.782 0.054 1 107 28 28 SER N N 117.118 0.008 1 108 29 29 ASN H H 8.342 0.004 1 109 29 29 ASN C C 175.475 0.030 1 110 29 29 ASN CA C 53.825 0.028 1 111 29 29 ASN CB C 39.042 0.041 1 112 29 29 ASN N N 120.685 0.037 1 113 30 30 ARG H H 8.231 0.003 1 114 30 30 ARG C C 176.699 0.008 1 115 30 30 ARG CA C 57.137 0.000 1 116 30 30 ARG CB C 30.650 0.000 1 117 30 30 ARG N N 121.363 0.062 1 118 31 31 ARG H H 8.244 0.003 1 119 31 31 ARG C C 177.141 0.028 1 120 31 31 ARG CA C 57.141 0.020 1 121 31 31 ARG CB C 30.534 0.025 1 122 31 31 ARG N N 120.765 0.004 1 123 32 32 LEU H H 8.194 0.003 1 124 32 32 LEU C C 177.587 0.019 1 125 32 32 LEU CA C 56.137 0.025 1 126 32 32 LEU CB C 42.093 0.012 1 127 32 32 LEU N N 121.591 0.073 1 128 33 33 GLN H H 8.184 0.002 1 129 33 33 GLN C C 176.825 0.018 1 130 33 33 GLN CA C 57.103 0.000 1 131 33 33 GLN CB C 29.229 0.000 1 132 33 33 GLN N N 119.742 0.024 1 133 34 34 GLN H H 8.274 0.002 1 134 34 34 GLN C C 176.768 0.006 1 135 34 34 GLN CA C 56.936 0.032 1 136 34 34 GLN CB C 29.304 0.038 1 137 34 34 GLN N N 120.026 0.029 1 138 35 35 THR H H 8.049 0.004 1 139 35 35 THR C C 175.068 0.009 1 140 35 35 THR CA C 63.591 0.007 1 141 35 35 THR CB C 69.629 0.058 1 142 35 35 THR N N 115.054 0.010 1 143 36 36 GLN H H 8.389 0.002 1 144 36 36 GLN C C 176.241 0.014 1 145 36 36 GLN CA C 57.393 0.051 1 146 36 36 GLN CB C 29.096 0.025 1 147 36 36 GLN N N 121.754 0.013 1 148 37 37 ALA H H 8.105 0.004 1 149 37 37 ALA C C 178.617 0.020 1 150 37 37 ALA CA C 53.669 0.023 1 151 37 37 ALA CB C 18.987 0.000 1 152 37 37 ALA N N 122.627 0.013 1 153 38 38 GLN H H 8.094 0.004 1 154 38 38 GLN C C 177.508 0.001 1 155 38 38 GLN CA C 57.308 0.000 1 156 38 38 GLN CB C 29.437 0.000 1 157 38 38 GLN N N 118.525 0.020 1 158 39 39 VAL H H 8.179 0.003 1 159 39 39 VAL CA C 65.503 0.000 1 160 39 39 VAL CB C 31.900 0.000 1 161 39 39 VAL N N 119.887 0.059 1 162 40 40 ASP C C 177.855 0.000 1 163 40 40 ASP CA C 56.780 0.000 1 164 40 40 ASP CB C 38.926 0.000 1 165 41 41 GLU H H 7.850 0.005 1 166 41 41 GLU C C 178.291 0.052 1 167 41 41 GLU CA C 58.579 0.020 1 168 41 41 GLU CB C 29.933 0.000 1 169 41 41 GLU N N 119.126 0.052 1 170 42 42 VAL H H 7.918 0.004 1 171 42 42 VAL C C 177.279 0.012 1 172 42 42 VAL CA C 65.813 0.000 1 173 42 42 VAL CB C 31.822 0.000 1 174 42 42 VAL N N 119.354 0.055 1 175 43 43 VAL H H 8.303 0.003 1 176 43 43 VAL C C 177.226 0.013 1 177 43 43 VAL CA C 66.352 0.035 1 178 43 43 VAL CB C 31.542 0.000 1 179 43 43 VAL N N 120.276 0.008 1 180 44 44 ASP H H 7.956 0.005 1 181 44 44 ASP C C 178.202 0.017 1 182 44 44 ASP CA C 57.268 0.019 1 183 44 44 ASP CB C 41.163 0.000 1 184 44 44 ASP N N 120.226 0.022 1 185 45 45 ILE H H 7.896 0.004 1 186 45 45 ILE C C 178.538 0.009 1 187 45 45 ILE CA C 64.253 0.031 1 188 45 45 ILE CB C 38.500 0.000 1 189 45 45 ILE N N 119.228 0.038 1 190 46 46 MET H H 8.265 0.003 1 191 46 46 MET C C 177.230 0.024 1 192 46 46 MET CA C 58.504 0.020 1 193 46 46 MET CB C 31.892 0.000 1 194 46 46 MET N N 119.839 0.030 1 195 47 47 ARG H H 8.499 0.006 1 196 47 47 ARG C C 177.887 0.027 1 197 47 47 ARG CA C 59.416 0.035 1 198 47 47 ARG CB C 30.417 0.000 1 199 47 47 ARG N N 119.230 0.035 1 200 48 48 VAL H H 7.956 0.004 1 201 48 48 VAL C C 177.450 0.000 1 202 48 48 VAL CA C 64.674 0.015 1 203 48 48 VAL CB C 32.156 0.000 1 204 48 48 VAL N N 116.542 0.018 1 205 49 49 ASN H H 7.829 0.005 1 206 49 49 ASN C C 176.477 0.038 1 207 49 49 ASN CA C 56.044 0.024 1 208 49 49 ASN CB C 40.407 0.005 1 209 49 49 ASN N N 118.523 0.078 1 210 50 50 VAL H H 8.335 0.005 1 211 50 50 VAL C C 176.707 0.030 1 212 50 50 VAL CA C 65.964 0.000 1 213 50 50 VAL CB C 31.635 0.000 1 214 50 50 VAL N N 120.299 0.033 1 215 51 51 ASP H H 8.332 0.002 1 216 51 51 ASP C C 177.861 0.007 1 217 51 51 ASP CA C 56.852 0.077 1 218 51 51 ASP CB C 40.371 0.000 1 219 51 51 ASP N N 120.106 0.032 1 220 52 52 LYS H H 7.693 0.005 1 221 52 52 LYS C C 178.353 0.026 1 222 52 52 LYS CA C 58.355 0.021 1 223 52 52 LYS CB C 32.750 0.000 1 224 52 52 LYS N N 117.550 0.076 1 225 53 53 VAL H H 7.709 0.004 1 226 53 53 VAL C C 176.423 0.009 1 227 53 53 VAL CA C 64.409 0.025 1 228 53 53 VAL CB C 32.382 0.000 1 229 53 53 VAL N N 117.099 0.024 1 230 54 54 LEU H H 7.879 0.006 1 231 54 54 LEU C C 177.171 0.006 1 232 54 54 LEU CA C 55.638 0.008 1 233 54 54 LEU CB C 42.327 0.000 1 234 54 54 LEU N N 119.026 0.066 1 235 55 55 GLU H H 7.900 0.004 1 236 55 55 GLU C C 176.533 0.005 1 237 55 55 GLU CA C 56.970 0.000 1 238 55 55 GLU CB C 29.709 0.073 1 239 55 55 GLU N N 118.967 0.036 1 240 56 56 ARG H H 8.038 0.005 1 241 56 56 ARG C C 176.185 0.014 1 242 56 56 ARG CA C 56.677 0.055 1 243 56 56 ARG CB C 30.892 0.145 1 244 56 56 ARG N N 120.557 0.014 1 245 57 57 ASP H H 8.350 0.002 1 246 57 57 ASP C C 176.300 0.024 1 247 57 57 ASP CA C 54.719 0.005 1 248 57 57 ASP CB C 41.277 0.000 1 249 57 57 ASP N N 120.514 0.026 1 250 58 58 GLN H H 8.183 0.004 1 251 58 58 GLN C C 176.087 0.005 1 252 58 58 GLN CA C 56.350 0.000 1 253 58 58 GLN CB C 29.733 0.022 1 254 58 58 GLN N N 120.637 0.036 1 255 59 59 LYS H H 8.287 0.002 1 256 59 59 LYS C C 176.910 0.006 1 257 59 59 LYS CA C 56.635 0.024 1 258 59 59 LYS CB C 32.689 0.033 1 259 59 59 LYS N N 121.620 0.022 1 260 60 60 LEU H H 8.226 0.002 1 261 60 60 LEU C C 177.614 0.023 1 262 60 60 LEU CA C 55.776 0.009 1 263 60 60 LEU CB C 42.270 0.010 1 264 60 60 LEU N N 122.414 0.012 1 265 61 61 SER H H 8.150 0.004 1 266 61 61 SER C C 174.766 0.000 1 267 61 61 SER CA C 58.909 0.000 1 268 61 61 SER CB C 63.945 0.007 1 269 61 61 SER N N 115.325 0.007 1 270 62 62 GLU H H 8.270 0.003 1 271 62 62 GLU C C 176.506 0.009 1 272 62 62 GLU CA C 56.933 0.035 1 273 62 62 GLU CB C 30.124 0.033 1 274 62 62 GLU N N 121.913 0.025 1 275 63 63 LEU H H 7.969 0.004 1 276 63 63 LEU C C 177.059 0.006 1 277 63 63 LEU CA C 55.519 0.001 1 278 63 63 LEU CB C 42.488 0.000 1 279 63 63 LEU N N 121.273 0.005 1 280 64 64 ASP H H 8.082 0.003 1 281 64 64 ASP C C 176.114 0.020 1 282 64 64 ASP CA C 54.703 0.000 1 283 64 64 ASP CB C 41.689 0.000 1 284 64 64 ASP N N 120.594 0.006 1 285 65 65 ASP H H 8.191 0.004 1 286 65 65 ASP C C 176.704 0.007 1 287 65 65 ASP CA C 54.735 0.014 1 288 65 65 ASP CB C 41.191 0.049 1 289 65 65 ASP N N 120.873 0.014 1 290 66 66 ARG H H 8.161 0.003 1 291 66 66 ARG C C 176.641 0.003 1 292 66 66 ARG CA C 56.611 0.020 1 293 66 66 ARG CB C 30.584 0.040 1 294 66 66 ARG N N 120.422 0.012 1 295 67 67 ALA H H 8.173 0.003 1 296 67 67 ALA C C 178.080 0.004 1 297 67 67 ALA CA C 53.498 0.002 1 298 67 67 ALA CB C 19.160 0.004 1 299 67 67 ALA N N 123.647 0.021 1 300 68 68 ASP H H 8.162 0.003 1 301 68 68 ASP C C 176.791 0.008 1 302 68 68 ASP CA C 55.016 0.001 1 303 68 68 ASP CB C 41.130 0.001 1 304 68 68 ASP N N 118.601 0.008 1 305 69 69 ALA H H 8.017 0.004 1 306 69 69 ALA C C 178.416 0.013 1 307 69 69 ALA CA C 53.514 0.001 1 308 69 69 ALA CB C 19.242 0.004 1 309 69 69 ALA N N 123.249 0.011 1 310 70 70 LEU H H 8.034 0.004 1 311 70 70 LEU C C 177.766 0.008 1 312 70 70 LEU CA C 56.114 0.000 1 313 70 70 LEU CB C 42.076 0.001 1 314 70 70 LEU N N 119.304 0.012 1 315 71 71 GLN H H 8.064 0.004 1 316 71 71 GLN C C 176.370 0.014 1 317 71 71 GLN CA C 56.651 0.001 1 318 71 71 GLN CB C 29.228 0.023 1 319 71 71 GLN N N 119.457 0.007 1 320 72 72 ALA H H 8.149 0.002 1 321 72 72 ALA C C 178.679 0.016 1 322 72 72 ALA CA C 53.315 0.020 1 323 72 72 ALA CB C 19.242 0.025 1 324 72 72 ALA N N 123.911 0.040 1 325 73 73 GLY H H 8.283 0.002 1 326 73 73 GLY C C 174.222 0.004 1 327 73 73 GLY CA C 45.798 0.015 1 328 73 73 GLY N N 107.525 0.017 1 329 74 74 ALA H H 8.135 0.003 1 330 74 74 ALA C C 178.250 0.013 1 331 74 74 ALA CA C 53.262 0.009 1 332 74 74 ALA CB C 19.425 0.016 1 333 74 74 ALA N N 123.405 0.027 1 334 75 75 SER H H 8.273 0.002 1 335 75 75 SER C C 175.507 0.000 1 336 75 75 SER CA C 59.213 0.001 1 337 75 75 SER CB C 63.899 0.014 1 338 75 75 SER N N 114.293 0.017 1 339 76 76 GLN H H 8.382 0.002 1 340 76 76 GLN C C 176.782 0.011 1 341 76 76 GLN CA C 57.203 0.024 1 342 76 76 GLN CB C 29.195 0.000 1 343 76 76 GLN N N 121.773 0.035 1 344 77 77 PHE H H 8.213 0.003 1 345 77 77 PHE C C 175.983 0.036 1 346 77 77 PHE CA C 59.257 0.006 1 347 77 77 PHE CB C 39.581 0.033 1 348 77 77 PHE N N 119.734 0.038 1 349 78 78 GLU H H 8.194 0.004 1 350 78 78 GLU C C 177.517 0.016 1 351 78 78 GLU CA C 58.290 0.025 1 352 78 78 GLU CB C 30.244 0.000 1 353 78 78 GLU N N 120.498 0.008 1 354 79 79 THR H H 8.093 0.012 1 355 79 79 THR C C 175.843 0.011 1 356 79 79 THR CA C 63.848 0.048 1 357 79 79 THR CB C 69.259 0.112 1 358 79 79 THR N N 114.086 0.045 1 359 80 80 SER H H 8.245 0.003 1 360 80 80 SER C C 175.441 0.000 1 361 80 80 SER CA C 61.041 0.012 1 362 80 80 SER CB C 63.520 0.010 1 363 80 80 SER N N 118.001 0.017 1 364 81 81 ALA H H 8.452 0.005 1 365 81 81 ALA C C 178.522 0.037 1 366 81 81 ALA CA C 54.738 0.000 1 367 81 81 ALA CB C 18.687 0.000 1 368 81 81 ALA N N 124.286 0.020 1 369 82 82 ALA H H 7.926 0.003 1 370 82 82 ALA C C 179.691 0.018 1 371 82 82 ALA CA C 54.693 0.011 1 372 82 82 ALA CB C 18.694 0.030 1 373 82 82 ALA N N 119.678 0.014 1 374 83 83 LYS H H 7.769 0.002 1 375 83 83 LYS C C 178.347 0.008 1 376 83 83 LYS CA C 58.704 0.024 1 377 83 83 LYS CB C 32.701 0.016 1 378 83 83 LYS N N 117.609 0.013 1 379 84 84 LEU H H 7.862 0.003 1 380 84 84 LEU C C 177.963 0.031 1 381 84 84 LEU CA C 56.980 0.045 1 382 84 84 LEU CB C 42.136 0.010 1 383 84 84 LEU N N 119.699 0.012 1 384 85 85 LYS H H 7.957 0.004 1 385 85 85 LYS C C 177.282 0.019 1 386 85 85 LYS CA C 58.439 0.031 1 387 85 85 LYS CB C 32.666 0.000 1 388 85 85 LYS N N 118.382 0.027 1 389 86 86 ARG H H 7.736 0.002 1 390 86 86 ARG C C 176.906 0.001 1 391 86 86 ARG CA C 57.588 0.000 1 392 86 86 ARG CB C 30.436 0.121 1 393 86 86 ARG N N 117.875 0.029 1 394 87 87 LYS H H 7.810 0.002 1 395 87 87 LYS C C 177.248 0.009 1 396 87 87 LYS CA C 57.650 0.045 1 397 87 87 LYS CB C 33.070 0.000 1 398 87 87 LYS N N 118.847 0.036 1 399 88 88 TYR H H 7.969 0.004 1 400 88 88 TYR C C 176.009 0.001 1 401 88 88 TYR CA C 58.583 0.000 1 402 88 88 TYR CB C 38.072 0.000 1 403 88 88 TYR N N 117.265 0.022 1 404 89 89 TRP H H 7.710 0.003 1 405 89 89 TRP C C 176.487 0.003 1 406 89 89 TRP CA C 58.373 0.000 1 407 89 89 TRP CB C 29.647 0.000 1 408 89 89 TRP N N 119.378 0.012 1 409 90 90 TRP H H 7.021 0.003 1 410 90 90 TRP C C 176.444 0.013 1 411 90 90 TRP CA C 58.343 0.045 1 412 90 90 TRP CB C 29.270 0.046 1 413 90 90 TRP N N 119.525 0.012 1 414 91 91 LYS H H 7.513 0.004 1 415 91 91 LYS C C 176.740 0.010 1 416 91 91 LYS CA C 57.728 0.016 1 417 91 91 LYS CB C 32.462 0.055 1 418 91 91 LYS N N 118.749 0.010 1 419 92 92 ASN H H 7.904 0.004 1 420 92 92 ASN C C 175.004 0.007 1 421 92 92 ASN CA C 53.740 0.005 1 422 92 92 ASN CB C 39.192 0.058 1 423 92 92 ASN N N 116.284 0.010 1 424 93 93 LEU H H 7.706 0.003 1 425 93 93 LEU C C 176.130 0.012 1 426 93 93 LEU CA C 55.744 0.000 1 427 93 93 LEU CB C 42.437 0.008 1 428 93 93 LEU N N 121.074 0.008 1 429 94 94 LYS H H 7.924 0.004 1 430 94 94 LYS C C 175.887 0.008 1 431 94 94 LYS CA C 56.182 0.000 1 432 94 94 LYS CB C 32.981 0.000 1 433 94 94 LYS N N 119.907 0.005 1 434 95 95 MET H H 8.274 0.003 1 435 95 95 MET C C 174.811 0.008 1 436 95 95 MET CA C 55.929 0.044 1 437 95 95 MET CB C 33.360 0.000 1 438 95 95 MET N N 120.331 0.010 1 439 96 96 MET H H 7.658 0.004 1 440 96 96 MET C C 180.029 0.000 1 441 96 96 MET CA C 57.181 0.000 1 442 96 96 MET CB C 34.200 0.000 1 443 96 96 MET N N 123.745 0.015 1 stop_ save_