data_16508 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR chemical shift assignments of lipid-bound synaptobrevin ; _BMRB_accession_number 16508 _BMRB_flat_file_name bmr16508.str _Entry_type original _Submission_date 2009-09-22 _Accession_date 2009-09-22 _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" 561 "13C chemical shifts" 360 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-03 update BMRB 'edit assembly name' 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 synaptobrevin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label synaptobrevin $synaptobrevin 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_synaptobrevin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common synaptobrevin _Molecular_mass 12703.840 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 116 _Mol_residue_sequence ; MSATAATVPPAAPAGEGGPP APPPNLTSNRRLQQTQAQVD EVVDIMRVNVDKVLERDQKL SELDDRADALQAGASQFETS AAKLKRKYWWKNLKMMIILG VICAIILIIIIVYFST ; 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 97 ILE 98 ILE 99 LEU 100 GLY 101 VAL 102 ILE 103 CYS 104 ALA 105 ILE 106 ILE 107 LEU 108 ILE 109 ILE 110 ILE 111 ILE 112 VAL 113 TYR 114 PHE 115 SER 116 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 16514 syb96 82.76 96 100.00 100.00 4.46e-62 BMRB 4272 synaptobrevinII 82.76 96 98.96 98.96 1.58e-61 PDB 1KIL "Three-Dimensional Structure Of The ComplexinSNARE COMPLEX" 56.03 66 100.00 100.00 1.23e-37 PDB 1N7S "High Resolution Structure Of A Truncated Neuronal Snare Complex" 53.45 63 100.00 100.00 1.27e-34 PDB 1SFC "Neuronal Synaptic Fusion Complex" 82.76 96 100.00 100.00 4.46e-62 PDB 2KOG "Lipid-Bound Synaptobrevin Solution Nmr Structure" 100.00 119 100.00 100.00 1.55e-77 PDB 2N1T "Dynamic Binding Mode Of A Synaptotagmin-1-snare Complex In Solution" 59.48 69 100.00 100.00 7.87e-41 PDB 3HD7 "Helical Extension Of The Neuronal Snare Complex Into The Membrane, Spacegroup C 1 2 1" 75.00 91 100.00 100.00 8.92e-55 PDB 3IPD "Helical Extension Of The Neuronal Snare Complex Into The Membrane, Spacegroup I 21 21 21" 75.00 91 100.00 100.00 8.92e-55 PDB 3J96 "Structure Of 20s Supercomplex Determined By Single Particle Cryoelectron Microscopy (state I)" 53.45 63 100.00 100.00 1.27e-34 PDB 3J97 "Structure Of 20s Supercomplex Determined By Single Particle Cryoelectron Microscopy (state Ii)" 53.45 63 100.00 100.00 1.27e-34 PDB 3J98 "Structure Of 20s Supercomplex Determined By Single Particle Cryoelectron Microscopy (state Iiia)" 53.45 63 100.00 100.00 1.27e-34 PDB 3J99 "Structure Of 20s Supercomplex Determined By Single Particle Cryoelectron Microscopy (state Iiib)" 53.45 63 100.00 100.00 1.27e-34 PDB 5CCG "Structure Of The Ca2+-bound Synaptotagmin-1 Snare Complex (long Unit Cell Form)" 53.45 63 100.00 100.00 1.27e-34 PDB 5CCH "Structure Of The Ca2+-bound Synaptotagmin-1 Snare Complex (short Unit Cell Form)" 53.45 63 100.00 100.00 1.27e-34 PDB 5CCI "Structure Of The Mg2+-bound Synaptotagmin-1 Snare Complex (short Unit Cell Form)" 53.45 63 100.00 100.00 1.27e-34 DBJ BAC41125 "unnamed protein product [Mus musculus]" 100.00 116 100.00 100.00 1.89e-77 DBJ BAE90084 "unnamed protein product [Macaca fascicularis]" 100.00 116 99.14 99.14 8.07e-77 DBJ BAF82244 "unnamed protein product [Homo sapiens]" 100.00 116 99.14 99.14 8.07e-77 DBJ BAG73857 "vesicle-associated membrane protein 2 [synthetic construct]" 99.14 118 99.13 99.13 7.00e-76 EMBL CAA12385 "vesicle associated membrane protein 2 [Homo sapiens]" 100.00 116 98.28 99.14 2.40e-76 EMBL CAA53792 "synaptobrevin [Bos taurus]" 100.00 116 98.28 99.14 2.40e-76 EMBL CAB43509 "vesicle associated membrane protein 2B [Rattus norvegicus]" 99.14 135 97.39 98.26 1.22e-72 GB AAA42321 "vesicle associated membrane protein VAMP-2 [Rattus norvegicus]" 100.00 116 100.00 100.00 1.89e-77 GB AAA60604 "synaptobrevin 2 (SYB2) [Homo sapiens]" 100.00 116 98.28 99.14 2.40e-76 GB AAB03463 "VAMP-2 [Mus musculus]" 100.00 116 100.00 100.00 1.89e-77 GB AAB62931 "vesicle associated membrane protein 2 [Mus musculus]" 100.00 116 99.14 100.00 4.94e-77 GB AAF15551 "synaptobrevin 2 [Homo sapiens]" 100.00 116 98.28 99.14 2.40e-76 REF NP_001027992 "vesicle-associated membrane protein 2 [Macaca mulatta]" 100.00 116 99.14 99.14 8.07e-77 REF NP_001034578 "vesicle-associated membrane protein 3 [Gallus gallus]" 58.62 104 97.06 97.06 8.60e-38 REF NP_001088233 "vesicle-associated membrane protein 1 (synaptobrevin 1) [Xenopus laevis]" 57.76 101 98.51 98.51 6.86e-38 REF NP_001272142 "uncharacterized protein LOC101864935 [Macaca fascicularis]" 100.00 116 99.14 99.14 8.07e-77 REF NP_033523 "vesicle-associated membrane protein 2 [Mus musculus]" 100.00 116 100.00 100.00 1.89e-77 SP P63026 "RecName: Full=Vesicle-associated membrane protein 2; Short=VAMP-2; AltName: Full=Synaptobrevin-2" 100.00 116 98.28 99.14 2.40e-76 SP P63027 "RecName: Full=Vesicle-associated membrane protein 2; Short=VAMP-2; AltName: Full=Synaptobrevin-2" 100.00 116 99.14 99.14 8.07e-77 SP P63044 "RecName: Full=Vesicle-associated membrane protein 2; Short=VAMP-2; AltName: Full=Synaptobrevin-2" 100.00 116 100.00 100.00 1.89e-77 SP P63045 "RecName: Full=Vesicle-associated membrane protein 2; Short=VAMP-2; AltName: Full=Synaptobrevin-2" 100.00 116 100.00 100.00 1.89e-77 SP Q9N0Y0 "RecName: Full=Vesicle-associated membrane protein 2; Short=VAMP-2; AltName: Full=Synaptobrevin-2" 100.00 116 99.14 99.14 8.07e-77 TPG DAA18807 "TPA: vesicle-associated membrane protein 2 [Bos taurus]" 100.00 116 98.28 99.14 2.40e-76 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $synaptobrevin '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 $synaptobrevin 'recombinant technology' . Escherichia coli . pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $synaptobrevin 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_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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 HNCA' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '3D CBCA(CO)NH' '3D HNHA' '3D 1H-15N NOESY' '3D H(CCO)NH' '3D HCCH-TOCSY' 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 synaptobrevin _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 HB2 H 2.079 0.000 2 2 1 1 MET HB3 H 2.079 0.000 2 3 1 1 MET HE H 1.990 0.000 1 4 1 1 MET HG2 H 2.763 0.000 2 5 1 1 MET HG3 H 2.662 0.000 2 6 1 1 MET C C 175.980 0.020 1 7 1 1 MET CA C 55.628 0.070 1 8 1 1 MET CB C 32.885 0.060 1 9 2 2 SER H H 8.246 0.004 1 10 2 2 SER HA H 4.489 0.000 1 11 2 2 SER HB2 H 3.879 0.000 2 12 2 2 SER HB3 H 3.879 0.000 2 13 2 2 SER C C 174.287 0.001 1 14 2 2 SER CA C 58.299 0.034 1 15 2 2 SER CB C 63.981 0.057 1 16 2 2 SER N N 116.943 0.032 1 17 3 3 ALA H H 8.324 0.005 1 18 3 3 ALA HA H 4.272 0.005 1 19 3 3 ALA HB H 1.434 0.000 1 20 3 3 ALA C C 177.828 0.008 1 21 3 3 ALA CA C 52.860 0.046 1 22 3 3 ALA CB C 19.410 0.040 1 23 3 3 ALA N N 126.020 0.069 1 24 4 4 THR H H 7.978 0.004 1 25 4 4 THR HA H 4.333 0.000 1 26 4 4 THR HB H 4.452 0.014 1 27 4 4 THR C C 174.300 0.033 1 28 4 4 THR CA C 61.793 0.024 1 29 4 4 THR CB C 69.904 0.053 1 30 4 4 THR N N 112.495 0.037 1 31 5 5 ALA H H 8.103 0.003 1 32 5 5 ALA HA H 4.329 0.009 1 33 5 5 ALA HB H 1.408 0.001 1 34 5 5 ALA C C 177.149 0.007 1 35 5 5 ALA CA C 52.531 0.072 1 36 5 5 ALA CB C 19.412 0.073 1 37 5 5 ALA N N 126.096 0.028 1 38 6 6 ALA H H 8.118 0.004 1 39 6 6 ALA HA H 4.380 0.005 1 40 6 6 ALA HB H 1.404 0.000 1 41 6 6 ALA C C 177.752 0.010 1 42 6 6 ALA CA C 52.525 0.045 1 43 6 6 ALA CB C 19.401 0.062 1 44 6 6 ALA N N 122.896 0.061 1 45 7 7 THR H H 7.984 0.003 1 46 7 7 THR HA H 4.350 0.015 1 47 7 7 THR HB H 4.021 0.000 1 48 7 7 THR C C 174.205 0.002 1 49 7 7 THR CA C 61.801 0.039 1 50 7 7 THR CB C 69.967 0.045 1 51 7 7 THR N N 113.406 0.032 1 52 8 8 VAL H H 7.982 0.004 1 53 8 8 VAL HA H 4.464 0.008 1 54 8 8 VAL HB H 2.078 0.000 1 55 8 8 VAL HG1 H 0.947 0.000 1 56 8 8 VAL HG2 H 0.947 0.000 1 57 8 8 VAL C C 173.910 0.000 1 58 8 8 VAL CA C 59.735 0.040 1 59 8 8 VAL CB C 32.762 0.015 1 60 8 8 VAL N N 123.576 0.043 1 61 10 10 PRO HA H 4.425 0.008 1 62 10 10 PRO HB2 H 2.289 0.000 2 63 10 10 PRO HB3 H 2.045 0.000 2 64 10 10 PRO HG2 H 1.907 0.013 2 65 10 10 PRO HG3 H 1.907 0.013 2 66 10 10 PRO C C 176.522 0.007 1 67 10 10 PRO CA C 62.877 0.026 1 68 10 10 PRO CB C 32.062 0.058 1 69 10 10 PRO CD C 50.597 0.000 1 70 10 10 PRO CG C 27.496 0.000 1 71 11 11 ALA H H 8.128 0.003 1 72 11 11 ALA HA H 4.291 0.004 1 73 11 11 ALA C C 177.018 0.018 1 74 11 11 ALA CA C 52.140 0.038 1 75 11 11 ALA CB C 19.445 0.046 1 76 11 11 ALA N N 123.897 0.065 1 77 12 12 ALA H H 8.101 0.003 1 78 12 12 ALA HA H 4.594 0.002 1 79 12 12 ALA HB H 1.356 0.003 1 80 12 12 ALA C C 175.467 0.000 1 81 12 12 ALA CA C 50.334 0.015 1 82 12 12 ALA CB C 18.395 0.029 1 83 12 12 ALA N N 124.330 0.040 1 84 13 13 PRO HA H 4.401 0.001 1 85 13 13 PRO HB2 H 2.293 0.000 2 86 13 13 PRO HB3 H 2.033 0.000 2 87 13 13 PRO HD2 H 3.817 0.000 2 88 13 13 PRO HD3 H 3.817 0.000 2 89 13 13 PRO HG2 H 1.920 0.000 2 90 13 13 PRO HG3 H 1.920 0.000 2 91 13 13 PRO C C 176.736 0.011 1 92 13 13 PRO CA C 63.115 0.057 1 93 13 13 PRO CB C 32.023 0.046 1 94 13 13 PRO CD C 50.618 0.000 1 95 13 13 PRO CG C 27.421 0.000 1 96 14 14 ALA H H 8.289 0.004 1 97 14 14 ALA HA H 4.324 0.019 1 98 14 14 ALA HB H 1.399 0.012 1 99 14 14 ALA C C 178.262 0.004 1 100 14 14 ALA CA C 52.609 0.045 1 101 14 14 ALA CB C 19.401 0.036 1 102 14 14 ALA N N 124.170 0.045 1 103 15 15 GLY H H 8.225 0.004 1 104 15 15 GLY HA2 H 3.978 0.008 2 105 15 15 GLY HA3 H 3.978 0.008 2 106 15 15 GLY C C 174.231 0.005 1 107 15 15 GLY CA C 45.343 0.017 1 108 15 15 GLY N N 107.979 0.031 1 109 16 16 GLU H H 8.223 0.004 1 110 16 16 GLU HA H 4.345 0.006 1 111 16 16 GLU C C 177.011 0.008 1 112 16 16 GLU CA C 56.701 0.035 1 113 16 16 GLU CB C 30.395 0.024 1 114 16 16 GLU N N 120.555 0.031 1 115 17 17 GLY H H 8.394 0.003 1 116 17 17 GLY HA2 H 3.986 0.004 2 117 17 17 GLY HA3 H 3.986 0.004 2 118 17 17 GLY C C 174.293 0.007 1 119 17 17 GLY CA C 45.337 0.017 1 120 17 17 GLY N N 109.767 0.026 1 121 18 18 GLY H H 7.987 0.003 1 122 18 18 GLY HA2 H 4.173 0.016 2 123 18 18 GLY HA3 H 4.042 0.016 2 124 18 18 GLY C C 171.207 0.000 1 125 18 18 GLY CA C 44.441 0.025 1 126 18 18 GLY N N 108.711 0.031 1 127 19 19 PRO HD2 H 3.656 0.000 2 128 19 19 PRO HD3 H 3.656 0.000 2 129 20 20 PRO HA H 4.427 0.002 1 130 20 20 PRO HB2 H 2.265 0.000 2 131 20 20 PRO HB3 H 2.024 0.000 2 132 20 20 PRO HG2 H 1.914 0.000 2 133 20 20 PRO HG3 H 1.914 0.000 2 134 20 20 PRO C C 176.291 0.020 1 135 20 20 PRO CA C 62.898 0.018 1 136 20 20 PRO CB C 31.955 0.074 1 137 20 20 PRO CG C 27.487 0.000 1 138 21 21 ALA H H 8.163 0.003 1 139 21 21 ALA HA H 4.587 0.001 1 140 21 21 ALA HB H 1.343 0.000 1 141 21 21 ALA C C 175.015 0.000 1 142 21 21 ALA CA C 50.218 0.012 1 143 21 21 ALA CB C 18.357 0.025 1 144 21 21 ALA N N 125.104 0.060 1 145 24 24 PRO HB2 H 2.268 0.000 2 146 24 24 PRO HB3 H 2.268 0.000 2 147 24 24 PRO C C 176.644 0.008 1 148 24 24 PRO CA C 63.229 0.010 1 149 24 24 PRO CB C 31.923 0.037 1 150 25 25 ASN H H 8.316 0.003 1 151 25 25 ASN HA H 4.678 0.005 1 152 25 25 ASN HB2 H 2.846 0.014 2 153 25 25 ASN HB3 H 2.846 0.014 2 154 25 25 ASN C C 175.323 0.019 1 155 25 25 ASN CA C 53.298 0.038 1 156 25 25 ASN CB C 38.781 0.070 1 157 25 25 ASN N N 117.577 0.042 1 158 26 26 LEU H H 8.182 0.003 1 159 26 26 LEU HA H 4.421 0.012 1 160 26 26 LEU C C 177.605 0.017 1 161 26 26 LEU CA C 55.680 0.115 1 162 26 26 LEU CB C 42.590 0.059 1 163 26 26 LEU N N 122.443 0.035 1 164 27 27 THR H H 7.993 0.004 1 165 27 27 THR HA H 4.333 0.014 1 166 27 27 THR HB H 4.176 0.000 1 167 27 27 THR HG2 H 1.215 0.000 1 168 27 27 THR C C 174.762 0.001 1 169 27 27 THR CA C 62.184 0.068 1 170 27 27 THR CB C 69.793 0.070 1 171 27 27 THR N N 112.888 0.096 1 172 28 28 SER H H 8.125 0.006 1 173 28 28 SER HA H 4.450 0.006 1 174 28 28 SER HB2 H 3.888 0.001 2 175 28 28 SER HB3 H 3.888 0.001 2 176 28 28 SER C C 174.435 0.014 1 177 28 28 SER CA C 58.631 0.057 1 178 28 28 SER CB C 63.949 0.088 1 179 28 28 SER N N 117.153 0.085 1 180 29 29 ASN H H 8.316 0.005 1 181 29 29 ASN C C 175.372 0.046 1 182 29 29 ASN CA C 53.699 0.022 1 183 29 29 ASN CB C 38.872 0.049 1 184 29 29 ASN N N 120.610 0.041 1 185 30 30 ARG H H 8.200 0.005 1 186 30 30 ARG HA H 4.447 0.016 1 187 30 30 ARG HB2 H 1.802 0.000 2 188 30 30 ARG HB3 H 1.802 0.000 2 189 30 30 ARG HG2 H 1.663 0.001 2 190 30 30 ARG HG3 H 1.663 0.001 2 191 30 30 ARG C C 176.529 0.002 1 192 30 30 ARG CA C 56.797 0.017 1 193 30 30 ARG CB C 30.599 0.011 1 194 30 30 ARG N N 121.313 0.080 1 195 31 31 ARG H H 8.248 0.003 1 196 31 31 ARG HA H 4.287 0.005 1 197 31 31 ARG HB2 H 1.852 0.000 2 198 31 31 ARG HB3 H 1.852 0.000 2 199 31 31 ARG HG2 H 1.661 0.002 2 200 31 31 ARG HG3 H 1.661 0.002 2 201 31 31 ARG C C 176.923 0.016 1 202 31 31 ARG CA C 56.904 0.030 1 203 31 31 ARG CB C 30.602 0.028 1 204 31 31 ARG N N 120.954 0.042 1 205 32 32 LEU H H 8.196 0.004 1 206 32 32 LEU HA H 4.295 0.017 1 207 32 32 LEU HB2 H 1.858 0.000 2 208 32 32 LEU HB3 H 1.858 0.000 2 209 32 32 LEU HD1 H 0.901 0.004 1 210 32 32 LEU HD2 H 0.901 0.004 1 211 32 32 LEU HG H 1.656 0.009 1 212 32 32 LEU C C 177.501 0.043 1 213 32 32 LEU CA C 56.092 0.051 1 214 32 32 LEU CB C 42.067 0.031 1 215 32 32 LEU CD1 C 25.041 0.000 2 216 32 32 LEU CD2 C 23.669 0.000 2 217 32 32 LEU CG C 27.169 0.000 1 218 32 32 LEU N N 121.777 0.100 1 219 33 33 GLN H H 8.187 0.003 1 220 33 33 GLN HA H 4.284 0.004 1 221 33 33 GLN HB2 H 2.083 0.000 2 222 33 33 GLN HB3 H 2.083 0.000 2 223 33 33 GLN HG2 H 2.400 0.004 2 224 33 33 GLN HG3 H 2.400 0.004 2 225 33 33 GLN C C 176.584 0.022 1 226 33 33 GLN CA C 56.787 0.067 1 227 33 33 GLN CB C 29.333 0.046 1 228 33 33 GLN CG C 33.888 0.000 1 229 33 33 GLN N N 119.912 0.137 1 230 34 34 GLN H H 8.291 0.004 1 231 34 34 GLN HA H 4.356 0.013 1 232 34 34 GLN HB2 H 2.090 0.001 2 233 34 34 GLN HB3 H 2.090 0.001 2 234 34 34 GLN HG2 H 2.401 0.000 2 235 34 34 GLN HG3 H 2.401 0.000 2 236 34 34 GLN C C 176.638 0.013 1 237 34 34 GLN CA C 56.761 0.045 1 238 34 34 GLN CB C 29.356 0.036 1 239 34 34 GLN N N 120.285 0.048 1 240 35 35 THR H H 8.058 0.003 1 241 35 35 THR HA H 4.318 0.000 1 242 35 35 THR HB H 4.277 0.001 1 243 35 35 THR HG2 H 1.223 0.002 1 244 35 35 THR C C 174.992 0.014 1 245 35 35 THR CA C 63.323 0.012 1 246 35 35 THR CB C 69.586 0.050 1 247 35 35 THR N N 114.979 0.049 1 248 36 36 GLN H H 8.375 0.004 1 249 36 36 GLN HA H 4.163 0.002 1 250 36 36 GLN HB2 H 2.119 0.010 2 251 36 36 GLN HB3 H 2.119 0.010 2 252 36 36 GLN HG2 H 2.389 0.004 2 253 36 36 GLN HG3 H 2.389 0.004 2 254 36 36 GLN C C 176.172 0.003 1 255 36 36 GLN CA C 57.223 0.028 1 256 36 36 GLN CB C 29.260 0.106 1 257 36 36 GLN N N 121.819 0.028 1 258 37 37 ALA H H 8.124 0.002 1 259 37 37 ALA HA H 4.298 0.005 1 260 37 37 ALA HB H 1.434 0.005 1 261 37 37 ALA C C 178.560 0.038 1 262 37 37 ALA CA C 53.506 0.030 1 263 37 37 ALA CB C 18.979 0.076 1 264 37 37 ALA N N 122.872 0.065 1 265 38 38 GLN H H 8.112 0.005 1 266 38 38 GLN HA H 4.299 0.013 1 267 38 38 GLN HB2 H 2.154 0.002 2 268 38 38 GLN HB3 H 2.154 0.002 2 269 38 38 GLN HG2 H 2.420 0.000 2 270 38 38 GLN HG3 H 2.420 0.000 2 271 38 38 GLN C C 177.302 0.043 1 272 38 38 GLN CA C 57.323 0.020 1 273 38 38 GLN CB C 29.405 0.002 1 274 38 38 GLN N N 118.619 0.045 1 275 39 39 VAL H H 8.166 0.004 1 276 39 39 VAL HA H 3.806 0.001 1 277 39 39 VAL HB H 2.180 0.000 1 278 39 39 VAL HG1 H 0.993 0.002 1 279 39 39 VAL HG2 H 0.993 0.002 1 280 39 39 VAL C C 177.256 0.000 1 281 39 39 VAL CA C 65.169 0.008 1 282 39 39 VAL CB C 32.292 0.022 1 283 39 39 VAL N N 119.785 0.101 1 284 40 40 ASP HA H 4.245 0.000 1 285 40 40 ASP C C 177.718 0.000 1 286 40 40 ASP CA C 56.597 0.025 1 287 40 40 ASP CB C 40.982 0.000 1 288 41 41 GLU H H 7.892 0.007 1 289 41 41 GLU HA H 4.421 0.013 1 290 41 41 GLU HB2 H 2.144 0.000 2 291 41 41 GLU HB3 H 2.144 0.000 2 292 41 41 GLU HG2 H 2.387 0.000 2 293 41 41 GLU HG3 H 2.387 0.000 2 294 41 41 GLU C C 178.055 0.000 1 295 41 41 GLU CA C 58.384 0.075 1 296 41 41 GLU CB C 29.918 0.007 1 297 41 41 GLU N N 119.302 0.034 1 298 42 42 VAL H H 7.926 0.007 1 299 42 42 VAL HA H 3.815 0.008 1 300 42 42 VAL HB H 2.256 0.000 1 301 42 42 VAL HG1 H 1.063 0.000 1 302 42 42 VAL HG2 H 1.063 0.000 1 303 42 42 VAL C C 177.213 0.017 1 304 42 42 VAL CA C 65.513 0.063 1 305 42 42 VAL CB C 31.776 0.000 1 306 42 42 VAL N N 119.388 0.060 1 307 43 43 VAL H H 8.265 0.007 1 308 43 43 VAL HA H 3.716 0.010 1 309 43 43 VAL HB H 2.202 0.008 1 310 43 43 VAL HG1 H 1.035 0.007 1 311 43 43 VAL HG2 H 1.035 0.007 1 312 43 43 VAL C C 177.069 0.011 1 313 43 43 VAL CA C 65.942 0.087 1 314 43 43 VAL CB C 29.831 0.000 1 315 43 43 VAL N N 120.486 0.045 1 316 44 44 ASP H H 7.994 0.004 1 317 44 44 ASP HA H 4.549 0.010 1 318 44 44 ASP HB2 H 2.736 0.009 2 319 44 44 ASP HB3 H 2.736 0.009 2 320 44 44 ASP C C 177.995 0.018 1 321 44 44 ASP CA C 56.900 0.037 1 322 44 44 ASP CB C 41.272 0.028 1 323 44 44 ASP N N 120.549 0.081 1 324 45 45 ILE H H 7.902 0.007 1 325 45 45 ILE HA H 3.903 0.011 1 326 45 45 ILE HB H 2.025 0.000 1 327 45 45 ILE HD1 H 0.963 0.009 1 328 45 45 ILE HG12 H 1.257 0.025 1 329 45 45 ILE HG13 H 1.257 0.025 1 330 45 45 ILE C C 178.329 0.022 1 331 45 45 ILE CA C 64.053 0.058 1 332 45 45 ILE CB C 38.538 0.087 1 333 45 45 ILE N N 119.327 0.046 1 334 46 46 MET H H 8.249 0.004 1 335 46 46 MET HA H 4.236 0.006 1 336 46 46 MET HB2 H 2.273 0.001 2 337 46 46 MET HB3 H 2.273 0.001 2 338 46 46 MET HE H 1.774 0.001 1 339 46 46 MET HG2 H 2.474 0.006 2 340 46 46 MET HG3 H 2.474 0.006 2 341 46 46 MET C C 177.195 0.042 1 342 46 46 MET CA C 58.340 0.094 1 343 46 46 MET CB C 32.572 0.039 1 344 46 46 MET N N 119.936 0.048 1 345 47 47 ARG H H 8.463 0.010 1 346 47 47 ARG HA H 3.993 0.009 1 347 47 47 ARG HB2 H 2.045 0.003 2 348 47 47 ARG HB3 H 2.045 0.003 2 349 47 47 ARG HD2 H 3.234 0.005 2 350 47 47 ARG HD3 H 3.234 0.005 2 351 47 47 ARG HG2 H 1.940 0.006 2 352 47 47 ARG HG3 H 1.940 0.006 2 353 47 47 ARG C C 177.709 0.009 1 354 47 47 ARG CA C 59.112 0.125 1 355 47 47 ARG CB C 30.453 0.043 1 356 47 47 ARG N N 119.457 0.058 1 357 48 48 VAL H H 7.970 0.003 1 358 48 48 VAL HA H 3.994 0.010 1 359 48 48 VAL HB H 2.169 0.003 1 360 48 48 VAL HG1 H 1.061 0.000 1 361 48 48 VAL HG2 H 1.061 0.000 1 362 48 48 VAL C C 177.201 0.000 1 363 48 48 VAL CA C 64.530 0.023 1 364 48 48 VAL CB C 32.248 0.021 1 365 48 48 VAL N N 116.788 0.048 1 366 49 49 ASN H H 7.861 0.009 1 367 49 49 ASN HA H 4.669 0.011 1 368 49 49 ASN HB2 H 2.764 0.014 2 369 49 49 ASN HB3 H 2.654 0.009 2 370 49 49 ASN C C 176.503 0.000 1 371 49 49 ASN CA C 55.827 0.000 1 372 49 49 ASN CB C 40.037 0.000 1 373 49 49 ASN N N 118.752 0.063 1 374 50 50 VAL H H 8.311 0.006 1 375 50 50 VAL HA H 3.814 0.006 1 376 50 50 VAL HB H 2.206 0.000 1 377 50 50 VAL HG1 H 1.006 0.000 1 378 50 50 VAL HG2 H 1.006 0.000 1 379 50 50 VAL C C 177.618 0.000 1 380 50 50 VAL CA C 65.614 0.047 1 381 50 50 VAL CB C 31.394 0.006 1 382 50 50 VAL N N 120.270 0.066 1 383 51 51 ASP H H 8.182 0.006 1 384 51 51 ASP HA H 4.420 0.015 1 385 51 51 ASP HB2 H 2.785 0.000 2 386 51 51 ASP HB3 H 2.694 0.005 2 387 51 51 ASP C C 177.654 0.027 1 388 51 51 ASP CA C 56.679 0.020 1 389 51 51 ASP CB C 40.365 0.063 1 390 51 51 ASP N N 119.886 0.036 1 391 52 52 LYS H H 7.719 0.005 1 392 52 52 LYS HA H 4.200 0.001 1 393 52 52 LYS HB2 H 1.989 0.000 2 394 52 52 LYS HB3 H 1.916 0.000 2 395 52 52 LYS HD2 H 1.632 0.011 2 396 52 52 LYS HD3 H 1.632 0.011 2 397 52 52 LYS HE2 H 2.952 0.000 2 398 52 52 LYS HE3 H 2.952 0.000 2 399 52 52 LYS HG2 H 1.496 0.000 2 400 52 52 LYS HG3 H 1.496 0.000 2 401 52 52 LYS C C 178.231 0.040 1 402 52 52 LYS CA C 58.181 0.075 1 403 52 52 LYS CB C 32.755 0.018 1 404 52 52 LYS N N 117.852 0.057 1 405 53 53 VAL H H 7.717 0.005 1 406 53 53 VAL HA H 3.985 0.002 1 407 53 53 VAL HB H 2.249 0.021 1 408 53 53 VAL HG1 H 1.058 0.001 1 409 53 53 VAL HG2 H 0.988 0.006 1 410 53 53 VAL C C 176.387 0.017 1 411 53 53 VAL CA C 64.260 0.038 1 412 53 53 VAL CB C 32.469 0.050 1 413 53 53 VAL N N 117.471 0.077 1 414 54 54 LEU H H 7.885 0.006 1 415 54 54 LEU HA H 4.261 0.007 1 416 54 54 LEU HB2 H 1.778 0.013 2 417 54 54 LEU HB3 H 1.778 0.013 2 418 54 54 LEU HD1 H 0.917 0.000 1 419 54 54 LEU HD2 H 0.917 0.000 1 420 54 54 LEU C C 177.214 0.006 1 421 54 54 LEU CA C 55.604 0.039 1 422 54 54 LEU CB C 42.194 0.059 1 423 54 54 LEU N N 119.443 0.120 1 424 55 55 GLU H H 7.918 0.008 1 425 55 55 GLU HA H 4.235 0.001 1 426 55 55 GLU HB2 H 2.052 0.019 2 427 55 55 GLU HB3 H 2.052 0.019 2 428 55 55 GLU C C 176.538 0.009 1 429 55 55 GLU CA C 56.880 0.102 1 430 55 55 GLU CB C 29.573 0.098 1 431 55 55 GLU CG C 35.898 0.000 1 432 55 55 GLU N N 119.085 0.064 1 433 56 56 ARG H H 8.053 0.004 1 434 56 56 ARG HA H 4.286 0.028 1 435 56 56 ARG HB2 H 1.894 0.003 2 436 56 56 ARG HB3 H 1.818 0.004 2 437 56 56 ARG HD2 H 3.226 0.003 2 438 56 56 ARG HD3 H 3.226 0.003 2 439 56 56 ARG HG2 H 1.679 0.006 2 440 56 56 ARG HG3 H 1.679 0.006 2 441 56 56 ARG C C 176.234 0.016 1 442 56 56 ARG CA C 56.659 0.062 1 443 56 56 ARG CB C 30.983 0.067 1 444 56 56 ARG CG C 27.245 0.000 1 445 56 56 ARG N N 120.520 0.077 1 446 57 57 ASP H H 8.330 0.007 1 447 57 57 ASP HA H 3.974 0.007 1 448 57 57 ASP HB2 H 2.704 0.010 2 449 57 57 ASP HB3 H 2.649 0.006 2 450 57 57 ASP C C 176.325 0.003 1 451 57 57 ASP CA C 54.689 0.033 1 452 57 57 ASP CB C 41.203 0.035 1 453 57 57 ASP N N 120.434 0.038 1 454 58 58 GLN H H 8.184 0.003 1 455 58 58 GLN HA H 4.299 0.005 1 456 58 58 GLN HB2 H 2.137 0.005 2 457 58 58 GLN HB3 H 2.014 0.014 2 458 58 58 GLN HG2 H 2.374 0.010 2 459 58 58 GLN HG3 H 2.374 0.010 2 460 58 58 GLN C C 176.105 0.010 1 461 58 58 GLN CA C 56.391 0.120 1 462 58 58 GLN CB C 29.578 0.179 1 463 58 58 GLN CG C 34.145 0.000 1 464 58 58 GLN N N 120.708 0.053 1 465 59 59 LYS H H 8.271 0.005 1 466 59 59 LYS HA H 4.304 0.009 1 467 59 59 LYS HB2 H 1.825 0.012 2 468 59 59 LYS HB3 H 1.825 0.012 2 469 59 59 LYS HD2 H 1.688 0.004 2 470 59 59 LYS HD3 H 1.688 0.004 2 471 59 59 LYS HE2 H 3.005 0.007 2 472 59 59 LYS HE3 H 3.005 0.007 2 473 59 59 LYS HG2 H 1.442 0.004 2 474 59 59 LYS HG3 H 1.442 0.004 2 475 59 59 LYS C C 176.831 0.016 1 476 59 59 LYS CA C 56.569 0.098 1 477 59 59 LYS CB C 32.773 0.065 1 478 59 59 LYS CD C 29.193 0.000 1 479 59 59 LYS CE C 42.242 0.000 1 480 59 59 LYS CG C 24.940 0.000 1 481 59 59 LYS N N 121.618 0.055 1 482 60 60 LEU H H 8.185 0.005 1 483 60 60 LEU HA H 4.345 0.007 1 484 60 60 LEU HB2 H 1.664 0.010 2 485 60 60 LEU HB3 H 1.664 0.010 2 486 60 60 LEU HD1 H 0.911 0.005 1 487 60 60 LEU HD2 H 0.911 0.005 1 488 60 60 LEU C C 177.613 0.024 1 489 60 60 LEU CA C 55.683 0.076 1 490 60 60 LEU CB C 42.236 0.122 1 491 60 60 LEU CD1 C 24.832 0.000 2 492 60 60 LEU CD2 C 23.477 0.000 2 493 60 60 LEU CG C 26.838 0.000 1 494 60 60 LEU N N 122.423 0.060 1 495 61 61 SER H H 8.150 0.004 1 496 61 61 SER HA H 4.439 0.009 1 497 61 61 SER HB2 H 3.886 0.007 2 498 61 61 SER HB3 H 3.886 0.007 2 499 61 61 SER C C 174.718 0.010 1 500 61 61 SER CA C 58.777 0.054 1 501 61 61 SER CB C 63.981 0.136 1 502 61 61 SER N N 115.473 0.032 1 503 62 62 GLU H H 8.295 0.004 1 504 62 62 GLU HA H 4.319 0.004 1 505 62 62 GLU HB2 H 2.112 0.007 2 506 62 62 GLU HB3 H 1.973 0.005 2 507 62 62 GLU HG2 H 2.286 0.007 2 508 62 62 GLU HG3 H 2.286 0.007 2 509 62 62 GLU C C 176.452 0.007 1 510 62 62 GLU CA C 56.914 0.089 1 511 62 62 GLU CB C 30.048 0.182 1 512 62 62 GLU CG C 36.205 0.082 1 513 62 62 GLU N N 122.071 0.053 1 514 63 63 LEU H H 7.988 0.004 1 515 63 63 LEU HA H 4.330 0.008 1 516 63 63 LEU HB2 H 1.655 0.010 2 517 63 63 LEU HB3 H 1.655 0.010 2 518 63 63 LEU HD1 H 0.894 0.005 1 519 63 63 LEU HD2 H 0.894 0.005 1 520 63 63 LEU C C 177.042 0.017 1 521 63 63 LEU CA C 55.468 0.056 1 522 63 63 LEU CB C 42.486 0.060 1 523 63 63 LEU CD1 C 24.968 0.000 2 524 63 63 LEU CD2 C 23.607 0.000 2 525 63 63 LEU CG C 26.943 0.000 1 526 63 63 LEU N N 121.328 0.039 1 527 64 64 ASP H H 8.069 0.004 1 528 64 64 ASP HA H 4.594 0.003 1 529 64 64 ASP HB2 H 2.735 0.001 2 530 64 64 ASP HB3 H 2.639 0.002 2 531 64 64 ASP C C 176.060 0.018 1 532 64 64 ASP CA C 54.573 0.058 1 533 64 64 ASP CB C 41.429 0.141 1 534 64 64 ASP N N 120.630 0.038 1 535 65 65 ASP H H 8.191 0.003 1 536 65 65 ASP HA H 4.568 0.014 1 537 65 65 ASP HB2 H 2.691 0.005 2 538 65 65 ASP HB3 H 2.691 0.005 2 539 65 65 ASP C C 176.588 0.016 1 540 65 65 ASP CA C 54.620 0.054 1 541 65 65 ASP CB C 41.068 0.097 1 542 65 65 ASP N N 120.962 0.065 1 543 66 66 ARG H H 8.135 0.004 1 544 66 66 ARG HA H 4.290 0.012 1 545 66 66 ARG HB2 H 1.919 0.002 2 546 66 66 ARG HB3 H 1.820 0.000 2 547 66 66 ARG HD2 H 3.203 0.009 2 548 66 66 ARG HD3 H 3.203 0.009 2 549 66 66 ARG HG2 H 1.672 0.002 2 550 66 66 ARG HG3 H 1.672 0.002 2 551 66 66 ARG C C 176.613 0.027 1 552 66 66 ARG CA C 56.526 0.126 1 553 66 66 ARG CB C 30.659 0.116 1 554 66 66 ARG CD C 43.603 0.000 1 555 66 66 ARG CG C 27.285 0.000 1 556 66 66 ARG N N 120.428 0.063 1 557 67 67 ALA H H 8.162 0.005 1 558 67 67 ALA HA H 4.255 0.013 1 559 67 67 ALA HB H 1.422 0.007 1 560 67 67 ALA C C 177.952 0.006 1 561 67 67 ALA CA C 53.317 0.043 1 562 67 67 ALA CB C 19.079 0.046 1 563 67 67 ALA N N 123.867 0.068 1 564 68 68 ASP H H 8.162 0.005 1 565 68 68 ASP HA H 4.548 0.011 1 566 68 68 ASP HB2 H 2.678 0.003 2 567 68 68 ASP HB3 H 2.678 0.003 2 568 68 68 ASP C C 176.604 0.011 1 569 68 68 ASP CA C 54.804 0.042 1 570 68 68 ASP CB C 41.178 0.048 1 571 68 68 ASP N N 118.528 0.039 1 572 69 69 ALA H H 8.004 0.004 1 573 69 69 ALA HA H 4.260 0.008 1 574 69 69 ALA HB H 1.423 0.007 1 575 69 69 ALA C C 178.264 0.016 1 576 69 69 ALA CA C 53.347 0.039 1 577 69 69 ALA CB C 19.143 0.057 1 578 69 69 ALA N N 123.339 0.023 1 579 70 70 LEU H H 8.022 0.004 1 580 70 70 LEU HA H 4.274 0.011 1 581 70 70 LEU HB2 H 1.711 0.003 2 582 70 70 LEU HB3 H 1.711 0.003 2 583 70 70 LEU HD1 H 0.912 0.012 1 584 70 70 LEU HD2 H 0.912 0.012 1 585 70 70 LEU HG H 1.620 0.004 1 586 70 70 LEU C C 177.739 0.002 1 587 70 70 LEU CA C 55.874 0.061 1 588 70 70 LEU CB C 42.050 0.109 1 589 70 70 LEU CD1 C 24.871 0.000 2 590 70 70 LEU CD2 C 23.579 0.000 2 591 70 70 LEU CG C 26.919 0.000 1 592 70 70 LEU N N 119.453 0.032 1 593 71 71 GLN H H 8.045 0.006 1 594 71 71 GLN HA H 4.266 0.004 1 595 71 71 GLN HB2 H 2.146 0.003 2 596 71 71 GLN HB3 H 2.024 0.003 2 597 71 71 GLN HG2 H 2.382 0.003 2 598 71 71 GLN HG3 H 2.382 0.003 2 599 71 71 GLN C C 176.139 0.014 1 600 71 71 GLN CA C 56.330 0.160 1 601 71 71 GLN CB C 29.307 0.131 1 602 71 71 GLN CG C 34.115 0.000 1 603 71 71 GLN N N 119.632 0.044 1 604 72 72 ALA H H 8.143 0.004 1 605 72 72 ALA HA H 4.287 0.004 1 606 72 72 ALA HB H 1.421 0.004 1 607 72 72 ALA C C 178.454 0.011 1 608 72 72 ALA CA C 53.117 0.040 1 609 72 72 ALA CB C 19.166 0.098 1 610 72 72 ALA N N 124.135 0.036 1 611 73 73 GLY H H 8.263 0.005 1 612 73 73 GLY HA2 H 3.958 0.016 2 613 73 73 GLY HA3 H 3.958 0.016 2 614 73 73 GLY C C 174.191 0.011 1 615 73 73 GLY CA C 45.600 0.078 1 616 73 73 GLY N N 107.702 0.039 1 617 74 74 ALA H H 8.052 0.007 1 618 74 74 ALA HA H 4.337 0.012 1 619 74 74 ALA HB H 1.431 0.002 1 620 74 74 ALA C C 178.110 0.023 1 621 74 74 ALA CA C 52.913 0.093 1 622 74 74 ALA CB C 19.476 0.088 1 623 74 74 ALA N N 123.323 0.030 1 624 75 75 SER H H 8.255 0.004 1 625 75 75 SER HA H 4.445 0.005 1 626 75 75 SER HB2 H 3.989 0.002 2 627 75 75 SER HB3 H 3.909 0.005 2 628 75 75 SER C C 175.222 0.025 1 629 75 75 SER CA C 58.780 0.045 1 630 75 75 SER CB C 63.987 0.168 1 631 75 75 SER N N 114.446 0.026 1 632 76 76 GLN H H 8.382 0.009 1 633 76 76 GLN HA H 4.232 0.000 1 634 76 76 GLN HB2 H 1.966 0.000 2 635 76 76 GLN HB3 H 1.966 0.000 2 636 76 76 GLN HG2 H 2.227 0.018 2 637 76 76 GLN HG3 H 2.227 0.018 2 638 76 76 GLN C C 176.490 0.058 1 639 76 76 GLN CA C 57.049 0.133 1 640 76 76 GLN CB C 29.179 0.031 1 641 76 76 GLN CG C 33.588 0.000 1 642 76 76 GLN N N 121.827 0.039 1 643 77 77 PHE H H 8.178 0.006 1 644 77 77 PHE HA H 4.543 0.013 1 645 77 77 PHE HB2 H 3.206 0.009 2 646 77 77 PHE HB3 H 3.068 0.008 2 647 77 77 PHE HD1 H 7.261 0.000 3 648 77 77 PHE HD2 H 7.261 0.000 3 649 77 77 PHE C C 175.901 0.029 1 650 77 77 PHE CA C 58.826 0.033 1 651 77 77 PHE CB C 39.552 0.067 1 652 77 77 PHE N N 119.792 0.069 1 653 78 78 GLU H H 8.143 0.005 1 654 78 78 GLU HA H 4.250 0.000 1 655 78 78 GLU HB2 H 2.054 0.008 2 656 78 78 GLU HB3 H 2.054 0.008 2 657 78 78 GLU HG2 H 2.290 0.000 2 658 78 78 GLU HG3 H 2.290 0.000 2 659 78 78 GLU C C 177.177 0.007 1 660 78 78 GLU CA C 57.638 0.073 1 661 78 78 GLU CB C 30.459 0.019 1 662 78 78 GLU N N 120.842 0.040 1 663 79 79 THR H H 8.073 0.004 1 664 79 79 THR HA H 4.247 0.009 1 665 79 79 THR HB H 4.408 0.007 1 666 79 79 THR HG2 H 1.288 0.009 1 667 79 79 THR C C 175.658 0.021 1 668 79 79 THR CA C 63.099 0.052 1 669 79 79 THR CB C 69.546 0.084 1 670 79 79 THR N N 114.057 0.038 1 671 80 80 SER H H 8.325 0.006 1 672 80 80 SER HA H 4.290 0.017 1 673 80 80 SER HB2 H 3.862 0.001 2 674 80 80 SER HB3 H 3.862 0.001 2 675 80 80 SER C C 175.557 0.018 1 676 80 80 SER CA C 60.862 0.059 1 677 80 80 SER CB C 63.522 0.027 1 678 80 80 SER N N 117.704 0.082 1 679 81 81 ALA H H 8.422 0.005 1 680 81 81 ALA HA H 4.058 0.008 1 681 81 81 ALA HB H 1.381 0.010 1 682 81 81 ALA C C 178.631 0.005 1 683 81 81 ALA CA C 54.661 0.027 1 684 81 81 ALA CB C 18.491 0.024 1 685 81 81 ALA N N 124.268 0.045 1 686 82 82 ALA H H 7.914 0.004 1 687 82 82 ALA HA H 4.079 0.014 1 688 82 82 ALA HB H 1.488 0.006 1 689 82 82 ALA C C 179.640 0.025 1 690 82 82 ALA CA C 54.554 0.085 1 691 82 82 ALA CB C 18.689 0.035 1 692 82 82 ALA N N 120.020 0.041 1 693 83 83 LYS H H 7.814 0.004 1 694 83 83 LYS HA H 4.075 0.004 1 695 83 83 LYS HB2 H 1.884 0.000 2 696 83 83 LYS HB3 H 1.884 0.000 2 697 83 83 LYS HD2 H 1.708 0.000 2 698 83 83 LYS HD3 H 1.708 0.000 2 699 83 83 LYS HE2 H 2.973 0.000 2 700 83 83 LYS HE3 H 2.973 0.000 2 701 83 83 LYS HG2 H 1.562 0.000 2 702 83 83 LYS HG3 H 1.562 0.000 2 703 83 83 LYS C C 178.224 0.009 1 704 83 83 LYS CA C 58.470 0.081 1 705 83 83 LYS CB C 32.634 0.031 1 706 83 83 LYS N N 117.798 0.035 1 707 84 84 LEU H H 7.878 0.003 1 708 84 84 LEU HA H 4.179 0.008 1 709 84 84 LEU HB2 H 1.598 0.000 2 710 84 84 LEU HB3 H 1.598 0.000 2 711 84 84 LEU HD1 H 0.949 0.000 1 712 84 84 LEU HD2 H 0.919 0.000 1 713 84 84 LEU C C 178.043 0.016 1 714 84 84 LEU CA C 56.756 0.049 1 715 84 84 LEU CB C 42.254 0.028 1 716 84 84 LEU N N 119.702 0.060 1 717 85 85 LYS H H 7.962 0.005 1 718 85 85 LYS HA H 4.075 0.000 1 719 85 85 LYS C C 177.318 0.006 1 720 85 85 LYS CA C 58.182 0.072 1 721 85 85 LYS CB C 32.671 0.033 1 722 85 85 LYS N N 118.996 0.048 1 723 86 86 ARG H H 7.802 0.005 1 724 86 86 ARG HA H 4.112 0.009 1 725 86 86 ARG HB2 H 1.822 0.011 2 726 86 86 ARG HB3 H 1.667 0.000 2 727 86 86 ARG HD2 H 3.175 0.000 2 728 86 86 ARG HD3 H 3.175 0.000 2 729 86 86 ARG HG2 H 1.610 0.005 2 730 86 86 ARG HG3 H 1.610 0.005 2 731 86 86 ARG C C 176.968 0.030 1 732 86 86 ARG CA C 57.462 0.159 1 733 86 86 ARG CB C 30.633 0.099 1 734 86 86 ARG N N 118.431 0.059 1 735 87 87 LYS H H 7.836 0.007 1 736 87 87 LYS HA H 4.582 0.009 1 737 87 87 LYS HD2 H 1.584 0.008 2 738 87 87 LYS HD3 H 1.584 0.008 2 739 87 87 LYS HE2 H 2.906 0.000 2 740 87 87 LYS HE3 H 2.906 0.000 2 741 87 87 LYS HG2 H 1.356 0.006 2 742 87 87 LYS HG3 H 1.356 0.006 2 743 87 87 LYS C C 177.210 0.028 1 744 87 87 LYS CA C 57.500 0.036 1 745 87 87 LYS CB C 32.940 0.030 1 746 87 87 LYS CE C 42.141 0.000 1 747 87 87 LYS N N 118.939 0.082 1 748 88 88 TYR H H 7.955 0.007 1 749 88 88 TYR HA H 4.437 0.007 1 750 88 88 TYR HB2 H 2.726 0.010 2 751 88 88 TYR HB3 H 2.726 0.010 2 752 88 88 TYR C C 176.811 0.022 1 753 88 88 TYR CA C 58.177 0.049 1 754 88 88 TYR N N 116.827 0.080 1 755 89 89 TRP H H 7.907 0.004 1 756 89 89 TRP HA H 4.081 0.000 1 757 89 89 TRP HB2 H 3.343 0.000 2 758 89 89 TRP HB3 H 3.343 0.000 2 759 89 89 TRP CA C 58.621 0.000 1 760 89 89 TRP N N 120.554 0.094 1 761 90 90 TRP H H 7.068 0.001 1 762 90 90 TRP C C 175.552 0.000 1 763 90 90 TRP CA C 57.746 0.013 1 764 90 90 TRP CB C 28.950 0.000 1 765 90 90 TRP N N 120.030 0.015 1 766 91 91 LYS H H 7.390 0.005 1 767 91 91 LYS HA H 4.135 0.010 1 768 91 91 LYS HB2 H 1.791 0.005 2 769 91 91 LYS HB3 H 1.791 0.005 2 770 91 91 LYS HD2 H 1.457 0.001 2 771 91 91 LYS HD3 H 1.457 0.001 2 772 91 91 LYS HE2 H 2.923 0.002 2 773 91 91 LYS HE3 H 2.923 0.002 2 774 91 91 LYS HG2 H 1.181 0.003 2 775 91 91 LYS HG3 H 1.181 0.003 2 776 91 91 LYS C C 175.973 0.003 1 777 91 91 LYS CA C 57.144 0.081 1 778 91 91 LYS CB C 32.600 0.024 1 779 91 91 LYS N N 117.647 0.049 1 780 92 92 ASN H H 7.668 0.006 1 781 92 92 ASN HA H 4.791 0.003 1 782 92 92 ASN HB2 H 2.788 0.000 2 783 92 92 ASN HB3 H 2.588 0.001 2 784 92 92 ASN C C 174.915 0.050 1 785 92 92 ASN CA C 53.016 0.082 1 786 92 92 ASN CB C 39.908 0.013 1 787 92 92 ASN N N 117.620 0.039 1 788 93 93 LEU H H 8.451 0.004 1 789 93 93 LEU HA H 4.037 0.007 1 790 93 93 LEU HB2 H 1.705 0.000 2 791 93 93 LEU HB3 H 1.705 0.000 2 792 93 93 LEU HD1 H 0.928 0.000 1 793 93 93 LEU HD2 H 0.928 0.000 1 794 93 93 LEU C C 177.589 0.000 1 795 93 93 LEU CA C 58.336 0.027 1 796 93 93 LEU CB C 42.002 0.000 1 797 93 93 LEU N N 124.309 0.036 1 798 94 94 LYS H H 8.207 0.003 1 799 94 94 LYS HA H 3.817 0.027 1 800 94 94 LYS HB2 H 1.902 0.008 2 801 94 94 LYS HB3 H 1.710 0.000 2 802 94 94 LYS HD2 H 1.507 0.008 2 803 94 94 LYS HD3 H 1.507 0.008 2 804 94 94 LYS HE2 H 2.917 0.001 2 805 94 94 LYS HE3 H 2.917 0.001 2 806 94 94 LYS HG2 H 1.313 0.005 2 807 94 94 LYS HG3 H 1.313 0.005 2 808 94 94 LYS C C 177.736 0.020 1 809 94 94 LYS CA C 60.745 0.039 1 810 94 94 LYS CB C 32.282 0.023 1 811 94 94 LYS CE C 42.119 0.000 1 812 94 94 LYS N N 117.651 0.065 1 813 95 95 MET H H 7.958 0.004 1 814 95 95 MET HA H 4.210 0.011 1 815 95 95 MET HB2 H 2.112 0.002 2 816 95 95 MET HB3 H 2.112 0.002 2 817 95 95 MET HE H 1.818 0.006 1 818 95 95 MET HG2 H 2.581 0.000 2 819 95 95 MET HG3 H 2.581 0.000 2 820 95 95 MET C C 177.800 0.017 1 821 95 95 MET CA C 58.097 0.100 1 822 95 95 MET CB C 32.502 0.045 1 823 95 95 MET N N 115.523 0.051 1 824 96 96 MET H H 8.001 0.007 1 825 96 96 MET HA H 4.222 0.017 1 826 96 96 MET HG2 H 2.588 0.006 2 827 96 96 MET HG3 H 2.588 0.006 2 828 96 96 MET C C 178.007 0.012 1 829 96 96 MET CA C 58.341 0.051 1 830 96 96 MET CB C 32.328 0.074 1 831 96 96 MET N N 116.603 0.077 1 832 97 97 ILE H H 8.218 0.005 1 833 97 97 ILE HA H 3.698 0.010 1 834 97 97 ILE HB H 2.050 0.013 1 835 97 97 ILE HD1 H 0.876 0.013 1 836 97 97 ILE HG12 H 1.296 0.004 1 837 97 97 ILE HG13 H 1.296 0.004 1 838 97 97 ILE HG2 H 1.064 0.005 1 839 97 97 ILE C C 177.168 0.046 1 840 97 97 ILE CA C 65.400 0.156 1 841 97 97 ILE CB C 37.563 0.048 1 842 97 97 ILE N N 118.065 0.070 1 843 98 98 ILE H H 7.877 0.005 1 844 98 98 ILE HA H 3.574 0.012 1 845 98 98 ILE HB H 2.026 0.015 1 846 98 98 ILE HD1 H 0.894 0.004 1 847 98 98 ILE HG12 H 1.304 0.000 1 848 98 98 ILE HG13 H 1.304 0.000 1 849 98 98 ILE HG2 H 1.046 0.002 1 850 98 98 ILE C C 177.288 0.006 1 851 98 98 ILE CA C 66.021 0.068 1 852 98 98 ILE CB C 37.645 0.055 1 853 98 98 ILE N N 118.726 0.058 1 854 99 99 LEU H H 8.335 0.004 1 855 99 99 LEU HA H 4.034 0.010 1 856 99 99 LEU HB2 H 1.865 0.008 2 857 99 99 LEU HB3 H 1.865 0.008 2 858 99 99 LEU HD1 H 0.895 0.004 1 859 99 99 LEU HD2 H 0.895 0.004 1 860 99 99 LEU HG H 1.667 0.010 1 861 99 99 LEU C C 178.887 0.009 1 862 99 99 LEU CA C 58.304 0.062 1 863 99 99 LEU CB C 41.747 0.138 1 864 99 99 LEU N N 117.951 0.061 1 865 100 100 GLY H H 8.597 0.004 1 866 100 100 GLY HA2 H 3.620 0.004 2 867 100 100 GLY HA3 H 3.620 0.004 2 868 100 100 GLY C C 174.313 0.071 1 869 100 100 GLY CA C 47.880 0.047 1 870 100 100 GLY N N 107.337 0.028 1 871 101 101 VAL H H 8.474 0.004 1 872 101 101 VAL HA H 3.558 0.014 1 873 101 101 VAL HB H 2.273 0.006 1 874 101 101 VAL HG1 H 1.037 0.000 1 875 101 101 VAL HG2 H 1.037 0.000 1 876 101 101 VAL C C 177.371 0.027 1 877 101 101 VAL CA C 67.304 0.051 1 878 101 101 VAL CB C 31.133 0.119 1 879 101 101 VAL N N 120.931 0.057 1 880 102 102 ILE H H 8.197 0.006 1 881 102 102 ILE HA H 3.592 0.008 1 882 102 102 ILE HB H 2.088 0.005 1 883 102 102 ILE HD1 H 0.882 0.004 1 884 102 102 ILE HG12 H 1.295 0.003 1 885 102 102 ILE HG13 H 1.295 0.003 1 886 102 102 ILE HG2 H 1.050 0.000 1 887 102 102 ILE C C 177.560 0.025 1 888 102 102 ILE CA C 65.925 0.067 1 889 102 102 ILE CB C 37.468 0.097 1 890 102 102 ILE N N 118.758 0.060 1 891 103 103 CYS H H 8.453 0.003 1 892 103 103 CYS HA H 3.941 0.008 1 893 103 103 CYS HB2 H 3.131 0.007 2 894 103 103 CYS HB3 H 2.586 0.011 2 895 103 103 CYS HG H 2.404 0.007 1 896 103 103 CYS C C 175.906 0.021 1 897 103 103 CYS CA C 65.025 0.063 1 898 103 103 CYS CB C 26.786 0.087 1 899 103 103 CYS N N 116.586 0.026 1 900 104 104 ALA H H 8.318 0.005 1 901 104 104 ALA HA H 3.915 0.007 1 902 104 104 ALA HB H 1.441 0.008 1 903 104 104 ALA C C 178.440 0.011 1 904 104 104 ALA CA C 55.749 0.058 1 905 104 104 ALA CB C 17.664 0.120 1 906 104 104 ALA N N 120.446 0.097 1 907 105 105 ILE H H 8.180 0.005 1 908 105 105 ILE HA H 3.572 0.003 1 909 105 105 ILE HB H 2.059 0.002 1 910 105 105 ILE HD1 H 0.782 0.006 1 911 105 105 ILE HG12 H 1.670 0.004 1 912 105 105 ILE HG13 H 1.670 0.004 1 913 105 105 ILE HG2 H 0.873 0.011 1 914 105 105 ILE C C 177.355 0.018 1 915 105 105 ILE CA C 65.658 0.120 1 916 105 105 ILE CB C 37.627 0.041 1 917 105 105 ILE N N 116.469 0.052 1 918 106 106 ILE H H 8.147 0.005 1 919 106 106 ILE HA H 3.556 0.002 1 920 106 106 ILE HB H 2.042 0.000 1 921 106 106 ILE HD1 H 0.858 0.000 1 922 106 106 ILE HG12 H 1.283 0.008 1 923 106 106 ILE HG13 H 1.283 0.008 1 924 106 106 ILE HG2 H 1.007 0.002 1 925 106 106 ILE C C 177.214 0.057 1 926 106 106 ILE CA C 65.936 0.048 1 927 106 106 ILE CB C 37.235 0.074 1 928 106 106 ILE N N 118.728 0.066 1 929 107 107 LEU H H 8.292 0.004 1 930 107 107 LEU HA H 3.990 0.009 1 931 107 107 LEU HB2 H 1.889 0.014 2 932 107 107 LEU HB3 H 1.889 0.014 2 933 107 107 LEU HD1 H 0.855 0.000 1 934 107 107 LEU HD2 H 0.855 0.000 1 935 107 107 LEU HG H 1.615 0.003 1 936 107 107 LEU C C 178.400 0.014 1 937 107 107 LEU CA C 58.684 0.087 1 938 107 107 LEU CB C 41.687 0.049 1 939 107 107 LEU N N 118.368 0.051 1 940 108 108 ILE H H 8.310 0.004 1 941 108 108 ILE HA H 3.592 0.011 1 942 108 108 ILE HB H 2.094 0.006 1 943 108 108 ILE HD1 H 0.866 0.000 1 944 108 108 ILE HG12 H 1.445 0.003 1 945 108 108 ILE HG13 H 1.445 0.003 1 946 108 108 ILE HG2 H 1.013 0.000 1 947 108 108 ILE C C 177.311 0.016 1 948 108 108 ILE CA C 66.004 0.053 1 949 108 108 ILE CB C 37.758 0.016 1 950 108 108 ILE N N 118.031 0.041 1 951 109 109 ILE H H 8.305 0.004 1 952 109 109 ILE HA H 3.581 0.010 1 953 109 109 ILE HB H 2.134 0.000 1 954 109 109 ILE HD1 H 0.876 0.000 1 955 109 109 ILE HG12 H 1.294 0.003 1 956 109 109 ILE HG13 H 1.294 0.003 1 957 109 109 ILE HG2 H 1.038 0.002 1 958 109 109 ILE C C 177.643 0.008 1 959 109 109 ILE CA C 66.293 0.011 1 960 109 109 ILE CB C 37.510 0.058 1 961 109 109 ILE CG2 C 17.959 0.000 1 962 109 109 ILE N N 119.316 0.052 1 963 110 110 ILE H H 8.361 0.004 1 964 110 110 ILE HA H 3.744 0.014 1 965 110 110 ILE HB H 2.203 0.009 1 966 110 110 ILE HD1 H 0.855 0.005 1 967 110 110 ILE HG2 H 1.044 0.006 1 968 110 110 ILE C C 177.760 0.020 1 969 110 110 ILE CA C 66.203 0.068 1 970 110 110 ILE CB C 37.819 0.052 1 971 110 110 ILE N N 119.170 0.033 1 972 111 111 ILE H H 8.540 0.005 1 973 111 111 ILE HA H 3.735 0.006 1 974 111 111 ILE HB H 1.973 0.015 1 975 111 111 ILE HD1 H 0.855 0.007 1 976 111 111 ILE HG12 H 1.290 0.007 1 977 111 111 ILE HG13 H 1.290 0.007 1 978 111 111 ILE HG2 H 1.077 0.002 1 979 111 111 ILE C C 179.030 0.011 1 980 111 111 ILE CA C 66.031 0.040 1 981 111 111 ILE CB C 37.876 0.073 1 982 111 111 ILE N N 119.351 0.034 1 983 112 112 VAL H H 8.818 0.004 1 984 112 112 VAL HA H 3.565 0.004 1 985 112 112 VAL HB H 2.244 0.011 1 986 112 112 VAL HG1 H 1.069 0.010 1 987 112 112 VAL HG2 H 1.069 0.010 1 988 112 112 VAL C C 178.414 0.015 1 989 112 112 VAL CA C 67.272 0.043 1 990 112 112 VAL CB C 31.736 0.200 1 991 112 112 VAL N N 120.212 0.034 1 992 113 113 TYR H H 8.863 0.004 1 993 113 113 TYR HA H 4.004 0.007 1 994 113 113 TYR HB2 H 2.968 0.008 2 995 113 113 TYR HB3 H 2.968 0.008 2 996 113 113 TYR HD1 H 6.486 0.004 3 997 113 113 TYR HD2 H 6.486 0.004 3 998 113 113 TYR C C 177.202 0.040 1 999 113 113 TYR CA C 62.356 0.016 1 1000 113 113 TYR CB C 38.867 0.046 1 1001 113 113 TYR N N 120.271 0.048 1 1002 114 114 PHE H H 8.216 0.003 1 1003 114 114 PHE HA H 4.498 0.011 1 1004 114 114 PHE HB2 H 3.423 0.005 2 1005 114 114 PHE HB3 H 3.080 0.005 2 1006 114 114 PHE HD1 H 7.596 0.013 3 1007 114 114 PHE HD2 H 7.596 0.013 3 1008 114 114 PHE C C 176.207 0.023 1 1009 114 114 PHE CA C 60.256 0.040 1 1010 114 114 PHE CB C 39.523 0.060 1 1011 114 114 PHE N N 113.342 0.022 1 1012 115 115 SER H H 7.831 0.002 1 1013 115 115 SER HA H 4.607 0.010 1 1014 115 115 SER HB2 H 4.021 0.006 2 1015 115 115 SER HB3 H 4.021 0.006 2 1016 115 115 SER C C 173.342 0.005 1 1017 115 115 SER CA C 59.847 0.035 1 1018 115 115 SER CB C 64.526 0.067 1 1019 115 115 SER N N 114.167 0.032 1 1020 116 116 THR H H 7.259 0.003 1 1021 116 116 THR HA H 4.172 0.006 1 1022 116 116 THR HB H 4.244 0.004 1 1023 116 116 THR HG2 H 1.214 0.005 1 1024 116 116 THR C C 178.540 0.000 1 1025 116 116 THR CA C 63.280 0.066 1 1026 116 116 THR CB C 71.047 0.121 1 1027 116 116 THR N N 118.137 0.025 1 stop_ save_