data_18827 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific 1H,13C, and 15N resonance assignment of GATE-16 ; _BMRB_accession_number 18827 _BMRB_flat_file_name bmr18827.str _Entry_type original _Submission_date 2012-11-07 _Accession_date 2012-11-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ma Peixiang . . 2 Hartmann Rudolf . . 3 Matthias Stoldt . . 4 Mohrluder Jeannine . . 5 Schwarten Melanie . . 6 Willbold Dieter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 208 "13C chemical shifts" 333 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-01-12 original BMRB . stop_ _Original_release_date 2012-11-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformational Polymorphism in Autophagy-Related Protein GATE-16. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26284781 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ma Peixiang . . 2 Schillinger Oliver . . 3 Schwarten Melanie . . 4 Lecher Justin . . 5 Hartmann Rudolf . . 6 Stoldt Matthias . . 7 Mohrluder Jeannine . . 8 Olubiyi Olujide . . 9 Strodel Birgit . . 10 Willbold Dieter . . 11 Weiergraber Oliver H. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 54 _Journal_issue 35 _Journal_ISSN 1520-4995 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5469 _Page_last 5479 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Gate16 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Gate16 $Gate16 stop_ _System_molecular_weight 13813.9529 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Gate16 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GABARAPL2 _Molecular_mass 13813.9529 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; GSMKWMFKEDHSLEHRCVES AKIRAKYPDRVPVIVEKVSG SQIVDIDKRKYLVPSDITVA QFMWIIRKRIQLPSEKAIFL FVDKTVPQSSLTMGQLYEKE KDEDGFLYVAYSGENTFGF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 MET 4 2 LYS 5 3 TRP 6 4 MET 7 5 PHE 8 6 LYS 9 7 GLU 10 8 ASP 11 9 HIS 12 10 SER 13 11 LEU 14 12 GLU 15 13 HIS 16 14 ARG 17 15 CYS 18 16 VAL 19 17 GLU 20 18 SER 21 19 ALA 22 20 LYS 23 21 ILE 24 22 ARG 25 23 ALA 26 24 LYS 27 25 TYR 28 26 PRO 29 27 ASP 30 28 ARG 31 29 VAL 32 30 PRO 33 31 VAL 34 32 ILE 35 33 VAL 36 34 GLU 37 35 LYS 38 36 VAL 39 37 SER 40 38 GLY 41 39 SER 42 40 GLN 43 41 ILE 44 42 VAL 45 43 ASP 46 44 ILE 47 45 ASP 48 46 LYS 49 47 ARG 50 48 LYS 51 49 TYR 52 50 LEU 53 51 VAL 54 52 PRO 55 53 SER 56 54 ASP 57 55 ILE 58 56 THR 59 57 VAL 60 58 ALA 61 59 GLN 62 60 PHE 63 61 MET 64 62 TRP 65 63 ILE 66 64 ILE 67 65 ARG 68 66 LYS 69 67 ARG 70 68 ILE 71 69 GLN 72 70 LEU 73 71 PRO 74 72 SER 75 73 GLU 76 74 LYS 77 75 ALA 78 76 ILE 79 77 PHE 80 78 LEU 81 79 PHE 82 80 VAL 83 81 ASP 84 82 LYS 85 83 THR 86 84 VAL 87 85 PRO 88 86 GLN 89 87 SER 90 88 SER 91 89 LEU 92 90 THR 93 91 MET 94 92 GLY 95 93 GLN 96 94 LEU 97 95 TYR 98 96 GLU 99 97 LYS 100 98 GLU 101 99 LYS 102 100 ASP 103 101 GLU 104 102 ASP 105 103 GLY 106 104 PHE 107 105 LEU 108 106 TYR 109 107 VAL 110 108 ALA 111 109 TYR 112 110 SER 113 111 GLY 114 112 GLU 115 113 ASN 116 114 THR 117 115 PHE 118 116 GLY 119 117 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UniProt P60520 'GABA(A) receptor-associated protein-like 2' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Gate16 Human 9606 Eukaryota Metazoa Homo sapiens GABARAPL2 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 $Gate16 'recombinant technology' 'Escherichia coli' Escherichia coli . pGEX-4T-2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_GATE-16 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Gate16 0.236 mM '[U-99% 15N]' KCl 50.000 mM 'natural abundance' NaH2PO4/Na2HPO4 25.000 mM 'natural abundance' 'Ethylenediaminetetraacetic acid (EDTA)' 0.050 mM 'natural abundance' 'Dithiothreitol (DTT)' 10.000 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_15N-13C_GATE-16 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Gate16 0.411 mM '[U-99% 13C; U-99% 15N]' KCl 50.000 mM 'natural abundance' NaH2PO4/Na2HPO4 25.000 mM 'natural abundance' 'Ethylenediaminetetraacetic acid (EDTA)' 0.050 mM 'natural abundance' 'Dithiothreitol (DTT)' 10.000 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.2 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_NmrPipe _Saveframe_category software _Name NMRPipe _Version 3.0.2007.068.09.07 loop_ _Vendor _Address _Electronic_address NIH 'Laboratory of Chemical Physics, NIDDK, NIH, USA' http://spin.niddk.nih.gov/NMRPipe/ stop_ loop_ _Task processing stop_ _Details 'NMRPipe Spectral Processing and Analysis System' save_ save_VnmrJ _Saveframe_category software _Name VnmrJ _Version 2.3A loop_ _Vendor _Address _Electronic_address 'Agilent Technologies (formerly Varian)' 'Lake Forest, CA, USA' http://www.varianinc.com/cgi-bin/nav?products/nmr/software/vnmrj stop_ loop_ _Task collection processing stop_ _Details 'NMR acquisition and processing' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 900 _Details 'Z-axis PFG triple resonance cold probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityInova _Field_strength 600 _Details 'Z-axis PFG triple resonance cold probe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 800 _Details 'Z-axis PFG triple resonance cold probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $15N_GATE-16 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $15N-13C_GATE-16 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N-13C_GATE-16 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $15N-13C_GATE-16 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $15N-13C_GATE-16 save_ save_HNcaCo_(H[N[ca[CO]]])_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNcaCo (H[N[ca[CO]]])' _Sample_label $15N-13C_GATE-16 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N_GATE-16 save_ save_hbha_co_nh_(H{[N]+[HA]})_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'hbha_co_nh (H{[N]+[HA]})' _Sample_label $15N-13C_GATE-16 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $15N-13C_GATE-16 save_ save_2D_1H-13C_HSQC/HMQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $15N-13C_GATE-16 save_ ####################### # Sample conditions # ####################### save_CondSet1 _Saveframe_category sample_conditions _Details - loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.500 . pH pressure 1.000 . atm temperature 298.000 . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D HNCA' '3D HNCACB' '3D HNCO' '3D HN(CO)CA' 'HNcaCo (H[N[ca[CO]]])' '3D 1H-15N NOESY' 'hbha_co_nh (H{[N]+[HA]})' '3D HCCH-COSY' '2D 1H-13C HSQC/HMQC' stop_ loop_ _Sample_label $15N_GATE-16 $15N-13C_GATE-16 stop_ _Sample_conditions_label $CondSet1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Gate16 _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 0 2 SER C C 173.783 0.01 1 2 0 2 SER CA C 58.177 0.02 1 3 0 2 SER CB C 64.248 0.03 1 4 1 3 MET H H 8.391 0.01 1 5 1 3 MET HA H 4.103 0.001 1 6 1 3 MET C C 174.690 0.023 1 7 1 3 MET CA C 55.517 0.004 1 8 1 3 MET CB C 33.117 0.03 1 9 1 3 MET N N 122.595 0.084 1 10 2 4 LYS H H 8.157 0.002 1 11 2 4 LYS HA H 4.443 0.0 1 12 2 4 LYS C C 174.756 0.002 1 13 2 4 LYS CA C 55.207 0.061 1 14 2 4 LYS CB C 33.177 0.025 1 15 2 4 LYS N N 126.832 0.022 1 16 3 5 TRP H H 8.514 0.006 1 17 3 5 TRP C C 177.953 0.01 1 18 3 5 TRP CA C 55.974 0.018 1 19 3 5 TRP CB C 29.530 0.03 1 20 3 5 TRP N N 125.504 0.032 1 21 5 7 PHE C C 177.764 0.01 1 22 5 7 PHE CA C 62.531 0.02 1 23 6 8 LYS H H 6.937 0.003 1 24 6 8 LYS HA H 4.091 0.0 1 25 6 8 LYS C C 177.236 0.008 1 26 6 8 LYS CA C 59.051 0.029 1 27 6 8 LYS N N 110.626 0.022 1 28 7 9 GLU H H 7.694 0.002 1 29 7 9 GLU HA H 4.054 0.0 1 30 7 9 GLU C C 178.571 0.021 1 31 7 9 GLU CA C 57.774 0.028 1 32 7 9 GLU CB C 29.836 0.016 1 33 7 9 GLU N N 118.087 0.029 1 34 8 10 ASP H H 8.064 0.004 1 35 8 10 ASP HA H 4.226 0.0 1 36 8 10 ASP C C 175.734 0.009 1 37 8 10 ASP CA C 55.481 0.026 1 38 8 10 ASP CB C 41.350 0.03 1 39 8 10 ASP N N 117.084 0.024 1 40 9 11 HIS H H 6.959 0.007 1 41 9 11 HIS C C 174.289 0.015 1 42 9 11 HIS CA C 53.917 0.025 1 43 9 11 HIS CB C 32.545 0.03 1 44 9 11 HIS N N 114.824 0.052 1 45 10 12 SER H H 9.167 0.005 1 46 10 12 SER HA H 4.414 0.0 1 47 10 12 SER C C 174.168 0.019 1 48 10 12 SER CA C 57.897 0.038 1 49 10 12 SER N N 121.956 0.03 1 50 11 13 LEU H H 8.955 0.004 1 51 11 13 LEU HA H 4.037 0.0 1 52 11 13 LEU C C 178.591 0.019 1 53 11 13 LEU CA C 58.948 0.016 1 54 11 13 LEU CB C 41.734 0.016 1 55 11 13 LEU N N 124.138 0.029 1 56 12 14 GLU H H 8.911 0.006 1 57 12 14 GLU HA H 3.997 0.0 1 58 12 14 GLU C C 178.655 0.029 1 59 12 14 GLU CA C 60.360 0.021 1 60 12 14 GLU CB C 29.211 0.03 1 61 12 14 GLU N N 117.881 0.023 1 62 13 15 HIS H H 7.919 0.006 1 63 13 15 HIS HA H 4.222 0.0 1 64 13 15 HIS C C 178.681 0.016 1 65 13 15 HIS CA C 59.526 0.008 1 66 13 15 HIS CB C 30.376 0.03 1 67 13 15 HIS N N 118.484 0.018 1 68 14 16 ARG H H 8.787 0.002 1 69 14 16 ARG C C 177.311 0.014 1 70 14 16 ARG CA C 61.850 0.013 1 71 14 16 ARG N N 120.801 0.03 1 72 15 17 CYS H H 8.744 0.004 1 73 15 17 CYS HA H 4.557 0.0 1 74 15 17 CYS C C 178.246 0.003 1 75 15 17 CYS CA C 63.064 0.016 1 76 15 17 CYS CB C 27.257 0.029 1 77 15 17 CYS N N 115.634 0.057 1 78 16 18 VAL H H 7.804 0.006 1 79 16 18 VAL HA H 3.681 0.0 1 80 16 18 VAL C C 178.388 0.015 1 81 16 18 VAL CA C 66.127 0.023 1 82 16 18 VAL CB C 32.031 0.002 1 83 16 18 VAL N N 119.687 0.024 1 84 17 19 GLU H H 8.246 0.003 1 85 17 19 GLU HA H 4.018 0.0 1 86 17 19 GLU C C 179.425 0.006 1 87 17 19 GLU CA C 59.784 0.008 1 88 17 19 GLU CB C 29.652 0.072 1 89 17 19 GLU N N 120.676 0.026 1 90 18 20 SER H H 8.915 0.005 1 91 18 20 SER HA H 3.360 0.0 1 92 18 20 SER C C 176.922 0.001 1 93 18 20 SER CA C 61.642 0.027 1 94 18 20 SER CB C 59.647 0.078 1 95 18 20 SER N N 116.066 0.023 1 96 19 21 ALA H H 7.533 0.004 1 97 19 21 ALA HA H 4.031 0.0 1 98 19 21 ALA C C 181.136 0.002 1 99 19 21 ALA CA C 55.249 0.016 1 100 19 21 ALA CB C 18.121 0.005 1 101 19 21 ALA N N 125.680 0.047 1 102 20 22 LYS H H 8.067 0.003 1 103 20 22 LYS HA H 3.983 0.0 1 104 20 22 LYS C C 179.863 0.007 1 105 20 22 LYS CA C 59.658 0.013 1 106 20 22 LYS CB C 32.613 0.01 1 107 20 22 LYS N N 119.969 0.027 1 108 21 23 ILE H H 8.031 0.005 1 109 21 23 ILE HA H 3.737 0.0 1 110 21 23 ILE C C 177.678 0.003 1 111 21 23 ILE CA C 65.165 0.008 1 112 21 23 ILE CB C 38.507 0.03 1 113 21 23 ILE N N 120.892 0.035 1 114 22 24 ARG H H 8.184 0.002 1 115 22 24 ARG HA H 4.008 0.0 1 116 22 24 ARG C C 178.225 0.01 1 117 22 24 ARG CA C 57.413 0.009 1 118 22 24 ARG CB C 29.060 0.0 1 119 22 24 ARG N N 118.394 0.035 1 120 23 25 ALA H H 7.566 0.002 1 121 23 25 ALA HA H 4.069 0.0 1 122 23 25 ALA C C 179.138 0.006 1 123 23 25 ALA CA C 53.936 0.009 1 124 23 25 ALA CB C 18.578 0.039 1 125 23 25 ALA N N 118.727 0.028 1 126 24 26 LYS H H 7.431 0.006 1 127 24 26 LYS HA H 3.857 0.0 1 128 24 26 LYS C C 176.254 0.002 1 129 24 26 LYS CA C 57.892 0.019 1 130 24 26 LYS CB C 33.734 0.038 1 131 24 26 LYS N N 117.587 0.02 1 132 25 27 TYR H H 8.234 0.003 1 133 25 27 TYR C C 172.750 0.01 1 134 25 27 TYR CA C 53.904 0.003 1 135 25 27 TYR CB C 38.338 0.03 1 136 25 27 TYR N N 116.013 0.02 1 137 26 28 PRO HA H 4.503 0.0 1 138 26 28 PRO C C 176.868 0.0 1 139 26 28 PRO CA C 64.641 0.018 1 140 26 28 PRO CB C 31.952 0.03 1 141 27 29 ASP H H 8.621 0.003 1 142 27 29 ASP HA H 4.627 0.0 1 143 27 29 ASP C C 175.634 0.016 1 144 27 29 ASP CA C 53.082 0.046 1 145 27 29 ASP CB C 40.353 0.011 1 146 27 29 ASP N N 114.979 0.025 1 147 28 30 ARG H H 7.793 0.006 1 148 28 30 ARG HA H 4.907 0.0 1 149 28 30 ARG C C 174.542 0.003 1 150 28 30 ARG CA C 53.822 0.022 1 151 28 30 ARG CB C 33.715 0.03 1 152 28 30 ARG N N 118.576 0.033 1 153 29 31 VAL H H 9.123 0.003 1 154 29 31 VAL C C 173.533 0.01 1 155 29 31 VAL CA C 57.276 0.021 1 156 29 31 VAL CB C 33.587 0.03 1 157 29 31 VAL N N 116.934 0.043 1 158 30 32 PRO HA H 5.032 0.0 1 159 30 32 PRO C C 174.542 0.005 1 160 30 32 PRO CA C 61.123 0.006 1 161 30 32 PRO CB C 31.245 0.03 1 162 31 33 VAL H H 8.945 0.007 1 163 31 33 VAL HA H 4.998 0.0 1 164 31 33 VAL C C 173.889 0.005 1 165 31 33 VAL CA C 60.110 0.011 1 166 31 33 VAL CB C 35.792 0.03 1 167 31 33 VAL N N 125.728 0.03 1 168 32 34 ILE H H 8.922 0.005 1 169 32 34 ILE HA H 4.861 0.0 1 170 32 34 ILE C C 174.800 0.01 1 171 32 34 ILE CA C 56.480 0.016 1 172 32 34 ILE CB C 36.479 0.03 1 173 32 34 ILE N N 129.027 0.043 1 174 33 35 VAL H H 9.071 0.004 1 175 33 35 VAL C C 175.717 0.008 1 176 33 35 VAL CA C 60.249 0.055 1 177 33 35 VAL CB C 34.648 0.03 1 178 33 35 VAL N N 126.508 0.045 1 179 34 36 GLU H H 8.456 0.008 1 180 34 36 GLU HA H 4.900 0.0 1 181 34 36 GLU C C 174.670 0.002 1 182 34 36 GLU CA C 55.023 0.008 1 183 34 36 GLU CB C 34.991 0.031 1 184 34 36 GLU N N 121.574 0.071 1 185 35 37 LYS H H 8.816 0.003 1 186 35 37 LYS HA H 3.499 0.0 1 187 35 37 LYS C C 177.128 0.001 1 188 35 37 LYS CA C 55.609 0.009 1 189 35 37 LYS CB C 33.199 0.002 1 190 35 37 LYS N N 122.575 0.032 1 191 36 38 VAL H H 8.368 0.005 1 192 36 38 VAL C C 177.199 0.01 1 193 36 38 VAL CA C 64.034 0.005 1 194 36 38 VAL CB C 32.326 0.03 1 195 36 38 VAL N N 124.790 0.024 1 196 38 40 GLY HA2 H 3.715 0.0 2 197 38 40 GLY HA3 H 4.117 . 2 198 38 40 GLY C C 174.614 0.005 1 199 38 40 GLY CA C 45.191 0.029 1 200 39 41 SER H H 7.784 0.006 1 201 39 41 SER HA H 4.386 0.001 1 202 39 41 SER C C 175.766 0.001 1 203 39 41 SER CA C 58.520 0.008 1 204 39 41 SER CB C 63.999 0.036 1 205 39 41 SER N N 114.805 0.057 1 206 40 42 GLN H H 8.885 0.004 1 207 40 42 GLN HA H 4.346 0.0 1 208 40 42 GLN C C 175.493 0.009 1 209 40 42 GLN CA C 55.764 0.022 1 210 40 42 GLN CB C 28.205 0.027 1 211 40 42 GLN N N 125.019 0.024 1 212 41 43 ILE H H 7.691 0.004 1 213 41 43 ILE C C 172.610 0.01 1 214 41 43 ILE CA C 61.070 0.019 1 215 41 43 ILE CB C 40.011 0.03 1 216 41 43 ILE N N 122.387 0.024 1 217 42 44 VAL H H 7.312 0.008 1 218 42 44 VAL HA H 3.992 0.0 1 219 42 44 VAL C C 174.969 0.005 1 220 42 44 VAL CA C 62.864 0.022 1 221 42 44 VAL CB C 32.880 0.004 1 222 42 44 VAL N N 121.972 0.023 1 223 43 45 ASP H H 8.177 0.011 1 224 43 45 ASP HA H 4.667 0.0 1 225 43 45 ASP C C 174.357 0.014 1 226 43 45 ASP CA C 54.050 0.015 1 227 43 45 ASP CB C 42.415 0.0 1 228 43 45 ASP N N 122.742 0.079 1 229 44 46 ILE H H 8.463 0.006 1 230 44 46 ILE C C 174.702 0.005 1 231 44 46 ILE CA C 60.622 0.02 1 232 44 46 ILE CB C 41.083 0.051 1 233 44 46 ILE N N 122.626 0.055 1 234 45 47 ASP H H 8.494 0.006 1 235 45 47 ASP C C 175.418 0.01 1 236 45 47 ASP CA C 54.970 0.0 1 237 45 47 ASP CB C 40.396 0.03 1 238 45 47 ASP N N 124.104 0.051 1 239 47 49 ARG HA H 5.049 0.0 1 240 47 49 ARG C C 173.967 0.018 1 241 47 49 ARG CA C 56.315 0.04 1 242 48 50 LYS H H 7.123 0.006 1 243 48 50 LYS HA H 5.032 0.0 1 244 48 50 LYS C C 174.845 0.008 1 245 48 50 LYS CA C 55.113 0.01 1 246 48 50 LYS CB C 34.297 0.007 1 247 48 50 LYS N N 118.979 0.017 1 248 49 51 TYR H H 9.681 0.005 1 249 49 51 TYR HA H 4.427 0.0 1 250 49 51 TYR C C 173.996 0.02 1 251 49 51 TYR CA C 57.297 0.024 1 252 49 51 TYR CB C 42.526 0.017 1 253 49 51 TYR N N 125.489 0.042 1 254 50 52 LEU H H 8.636 0.003 1 255 50 52 LEU HA H 4.771 0.0 1 256 50 52 LEU C C 176.503 0.007 1 257 50 52 LEU CA C 53.683 0.06 1 258 50 52 LEU CB C 41.852 0.03 1 259 50 52 LEU N N 124.627 0.044 1 260 51 53 VAL H H 8.429 0.004 1 261 51 53 VAL C C 172.982 0.01 1 262 51 53 VAL CA C 58.935 0.02 1 263 51 53 VAL N N 122.785 0.048 1 264 52 54 PRO HA H 4.452 0.0 1 265 52 54 PRO C C 176.954 0.002 1 266 52 54 PRO CA C 63.831 0.054 1 267 52 54 PRO CB C 32.616 0.03 1 268 53 55 SER H H 8.329 0.004 1 269 53 55 SER HA H 3.675 0.0 1 270 53 55 SER C C 174.575 0.016 1 271 53 55 SER CA C 60.660 0.006 1 272 53 55 SER CB C 63.398 0.064 1 273 53 55 SER N N 117.128 0.02 1 274 54 56 ASP H H 8.341 0.006 1 275 54 56 ASP HA H 4.537 0.0 1 276 54 56 ASP C C 177.210 0.002 1 277 54 56 ASP CA C 53.950 0.005 1 278 54 56 ASP CB C 40.718 0.018 1 279 54 56 ASP N N 114.832 0.032 1 280 55 57 ILE H H 7.064 0.004 1 281 55 57 ILE HA H 4.595 0.0 1 282 55 57 ILE C C 175.854 0.002 1 283 55 57 ILE CA C 60.866 0.014 1 284 55 57 ILE CB C 38.871 0.062 1 285 55 57 ILE N N 114.915 0.023 1 286 56 58 THR H H 8.689 0.003 1 287 56 58 THR HA H 4.989 0.0 1 288 56 58 THR C C 176.468 0.004 1 289 56 58 THR CA C 60.588 0.035 1 290 56 58 THR CB C 72.056 0.012 1 291 56 58 THR N N 112.343 0.02 1 292 57 59 VAL H H 8.717 0.003 1 293 57 59 VAL HA H 3.680 0.0 1 294 57 59 VAL C C 178.399 0.006 1 295 57 59 VAL CA C 66.628 0.028 1 296 57 59 VAL CB C 31.751 0.03 1 297 57 59 VAL N N 122.347 0.024 1 298 58 60 ALA H H 8.309 0.004 1 299 58 60 ALA HA H 4.131 0.0 1 300 58 60 ALA C C 180.455 0.003 1 301 58 60 ALA CA C 55.488 0.011 1 302 58 60 ALA CB C 18.512 0.03 1 303 58 60 ALA N N 120.652 0.027 1 304 59 61 GLN H H 7.888 0.005 1 305 59 61 GLN HA H 4.089 0.0 1 306 59 61 GLN C C 179.505 0.004 1 307 59 61 GLN CA C 59.116 0.019 1 308 59 61 GLN CB C 29.153 0.042 1 309 59 61 GLN N N 118.178 0.025 1 310 60 62 PHE H H 8.985 0.006 1 311 60 62 PHE HA H 4.305 0.0 1 312 60 62 PHE C C 176.730 0.015 1 313 60 62 PHE CA C 60.868 0.029 1 314 60 62 PHE CB C 39.684 0.03 1 315 60 62 PHE N N 123.754 0.038 1 316 61 63 MET H H 8.890 0.006 1 317 61 63 MET HA H 3.376 0.0 1 318 61 63 MET C C 177.581 0.002 1 319 61 63 MET CA C 59.994 0.012 1 320 61 63 MET CB C 32.621 0.03 1 321 61 63 MET N N 118.646 0.022 1 322 62 64 TRP H H 7.536 0.004 1 323 62 64 TRP HA H 4.087 0.0 1 324 62 64 TRP C C 177.793 0.016 1 325 62 64 TRP CA C 61.092 0.012 1 326 62 64 TRP CB C 29.107 0.03 1 327 62 64 TRP N N 118.658 0.018 1 328 63 65 ILE H H 7.572 0.003 1 329 63 65 ILE HA H 3.452 0.0 1 330 63 65 ILE C C 178.994 0.002 1 331 63 65 ILE CA C 65.880 0.013 1 332 63 65 ILE CB C 37.570 0.03 1 333 63 65 ILE N N 121.039 0.028 1 334 64 66 ILE H H 7.362 0.007 1 335 64 66 ILE HA H 3.200 0.0 1 336 64 66 ILE C C 177.309 0.008 1 337 64 66 ILE CA C 63.608 0.069 1 338 64 66 ILE CB C 36.044 0.03 1 339 64 66 ILE N N 119.807 0.027 1 340 65 67 ARG H H 8.310 0.005 1 341 65 67 ARG HA H 3.327 0.0 1 342 65 67 ARG C C 178.345 0.006 1 343 65 67 ARG CA C 60.312 0.017 1 344 65 67 ARG CB C 30.456 0.051 1 345 65 67 ARG N N 117.921 0.024 1 346 66 68 LYS H H 7.913 0.005 1 347 66 68 LYS HA H 3.911 0.0 1 348 66 68 LYS C C 179.572 0.004 1 349 66 68 LYS CA C 58.421 0.05 1 350 66 68 LYS CB C 31.895 0.072 1 351 66 68 LYS N N 116.386 0.028 1 352 67 69 ARG H H 7.843 0.004 1 353 67 69 ARG HA H 4.066 0.0 1 354 67 69 ARG C C 178.769 0.003 1 355 67 69 ARG CA C 58.511 0.006 1 356 67 69 ARG CB C 30.034 0.03 1 357 67 69 ARG N N 120.836 0.029 1 358 68 70 ILE H H 7.644 0.006 1 359 68 70 ILE HA H 4.327 0.0 1 360 68 70 ILE C C 174.594 0.001 1 361 68 70 ILE CA C 61.438 0.032 1 362 68 70 ILE CB C 37.263 0.023 1 363 68 70 ILE N N 109.688 0.032 1 364 69 71 GLN H H 7.697 0.003 1 365 69 71 GLN HA H 3.767 0.0 1 366 69 71 GLN C C 175.353 0.003 1 367 69 71 GLN CA C 56.228 0.011 1 368 69 71 GLN CB C 26.119 0.048 1 369 69 71 GLN N N 118.664 0.025 1 370 70 72 LEU H H 7.633 0.003 1 371 70 72 LEU C C 175.467 0.01 1 372 70 72 LEU CA C 52.863 0.001 1 373 70 72 LEU CB C 44.077 0.03 1 374 70 72 LEU N N 122.193 0.022 1 375 71 73 PRO HA H 4.424 0.0 1 376 71 73 PRO C C 177.716 0.003 1 377 71 73 PRO CA C 63.476 0.032 1 378 71 73 PRO CB C 32.874 0.03 1 379 72 74 SER H H 8.709 0.002 1 380 72 74 SER HA H 3.954 0.0 1 381 72 74 SER C C 174.832 0.006 1 382 72 74 SER CA C 61.889 0.014 1 383 72 74 SER CB C 62.928 0.023 1 384 72 74 SER N N 117.604 0.018 1 385 73 75 GLU H H 9.117 0.003 1 386 73 75 GLU HA H 4.197 0.0 1 387 73 75 GLU C C 176.486 0.001 1 388 73 75 GLU CA C 57.764 0.024 1 389 73 75 GLU CB C 28.608 0.006 1 390 73 75 GLU N N 118.008 0.032 1 391 74 76 LYS H H 7.865 0.005 1 392 74 76 LYS HA H 4.508 0.0 1 393 74 76 LYS C C 175.031 0.0 1 394 74 76 LYS CA C 54.674 0.01 1 395 74 76 LYS CB C 33.046 0.02 1 396 74 76 LYS N N 121.023 0.03 1 397 75 77 ALA H H 8.382 0.005 1 398 75 77 ALA HA H 4.081 0.0 1 399 75 77 ALA C C 175.580 0.004 1 400 75 77 ALA CA C 52.017 0.006 1 401 75 77 ALA CB C 21.213 0.0 1 402 75 77 ALA N N 126.068 0.032 1 403 76 78 ILE H H 7.304 0.005 1 404 76 78 ILE HA H 4.627 0.0 1 405 76 78 ILE C C 171.550 0.002 1 406 76 78 ILE CA C 59.651 0.006 1 407 76 78 ILE CB C 41.943 0.036 1 408 76 78 ILE N N 114.572 0.02 1 409 77 79 PHE H H 8.724 0.002 1 410 77 79 PHE HA H 4.329 0.0 1 411 77 79 PHE C C 173.641 0.003 1 412 77 79 PHE CA C 57.047 0.009 1 413 77 79 PHE CB C 42.626 0.01 1 414 77 79 PHE N N 123.349 0.031 1 415 78 80 LEU H H 7.923 0.006 1 416 78 80 LEU HA H 5.315 0.0 1 417 78 80 LEU C C 174.681 0.006 1 418 78 80 LEU CA C 52.604 0.007 1 419 78 80 LEU CB C 44.006 0.03 1 420 78 80 LEU N N 120.152 0.032 1 421 79 81 PHE H H 9.144 0.003 1 422 79 81 PHE HA H 5.128 0.0 1 423 79 81 PHE C C 176.333 0.014 1 424 79 81 PHE CA C 56.780 0.012 1 425 79 81 PHE CB C 43.759 0.077 1 426 79 81 PHE N N 114.129 0.027 1 427 80 82 VAL H H 9.097 0.005 1 428 80 82 VAL HA H 4.639 0.0 1 429 80 82 VAL C C 176.296 0.002 1 430 80 82 VAL CA C 61.633 0.023 1 431 80 82 VAL CB C 33.913 0.03 1 432 80 82 VAL N N 121.941 0.042 1 433 81 83 ASP H H 9.607 0.005 1 434 81 83 ASP HA H 4.299 0.001 1 435 81 83 ASP C C 175.558 0.003 1 436 81 83 ASP CA C 56.582 0.029 1 437 81 83 ASP CB C 39.761 0.03 1 438 81 83 ASP N N 129.380 0.038 1 439 82 84 LYS H H 8.457 0.005 1 440 82 84 LYS HA H 3.542 0.0 1 441 82 84 LYS C C 175.239 0.011 1 442 82 84 LYS CA C 57.432 0.022 1 443 82 84 LYS N N 112.625 0.019 1 444 83 85 THR H H 7.966 0.005 1 445 83 85 THR HA H 4.765 0.0 1 446 83 85 THR C C 173.058 0.007 1 447 83 85 THR CA C 61.070 0.008 1 448 83 85 THR CB C 71.919 0.045 1 449 83 85 THR N N 113.700 0.026 1 450 84 86 VAL H H 8.613 0.004 1 451 84 86 VAL C C 175.666 0.01 1 452 84 86 VAL CA C 59.660 0.003 1 453 84 86 VAL CB C 32.783 0.03 1 454 84 86 VAL N N 127.519 0.034 1 455 85 87 PRO HA H 4.531 0.0 1 456 85 87 PRO C C 175.835 0.001 1 457 85 87 PRO CA C 61.608 0.006 1 458 85 87 PRO CB C 32.489 0.03 1 459 86 88 GLN H H 8.454 0.005 1 460 86 88 GLN HA H 4.158 0.0 1 461 86 88 GLN C C 177.704 0.002 1 462 86 88 GLN CA C 56.928 0.007 1 463 86 88 GLN CB C 29.015 0.01 1 464 86 88 GLN N N 122.323 0.034 1 465 87 89 SER H H 8.512 0.005 1 466 87 89 SER HA H 3.923 0.001 1 467 87 89 SER C C 174.156 0.026 1 468 87 89 SER CA C 61.798 0.01 1 469 87 89 SER CB C 63.630 0.03 1 470 87 89 SER N N 119.678 0.024 1 471 88 90 SER H H 7.634 0.002 1 472 88 90 SER HA H 4.419 0.0 1 473 88 90 SER C C 175.563 0.002 1 474 88 90 SER CA C 57.866 0.014 1 475 88 90 SER CB C 63.680 0.003 1 476 88 90 SER N N 110.573 0.018 1 477 89 91 LEU H H 7.282 0.005 1 478 89 91 LEU HA H 4.301 0.0 1 479 89 91 LEU C C 177.118 0.004 1 480 89 91 LEU CA C 55.557 0.01 1 481 89 91 LEU CB C 43.288 0.009 1 482 89 91 LEU N N 123.775 0.034 1 483 90 92 THR H H 8.299 0.004 1 484 90 92 THR HA H 4.784 0.0 1 485 90 92 THR C C 176.522 0.007 1 486 90 92 THR CA C 60.638 0.011 1 487 90 92 THR CB C 70.379 0.024 1 488 90 92 THR N N 109.736 0.045 1 489 91 93 MET H H 9.264 0.003 1 490 91 93 MET HA H 4.399 0.0 1 491 91 93 MET C C 179.671 0.005 1 492 91 93 MET CA C 55.650 0.011 1 493 91 93 MET CB C 28.112 0.013 1 494 91 93 MET N N 119.798 0.016 1 495 92 94 GLY H H 9.487 0.006 1 496 92 94 GLY HA2 H 3.733 . 2 497 92 94 GLY HA3 H 3.953 0.0 2 498 92 94 GLY C C 176.467 0.002 1 499 92 94 GLY CA C 47.314 0.011 1 500 92 94 GLY N N 108.167 0.022 1 501 93 95 GLN H H 7.926 0.005 1 502 93 95 GLN HA H 4.105 0.0 1 503 93 95 GLN C C 179.671 0.009 1 504 93 95 GLN CA C 58.783 0.015 1 505 93 95 GLN CB C 29.203 0.006 1 506 93 95 GLN N N 122.892 0.048 1 507 94 96 LEU H H 8.511 0.005 1 508 94 96 LEU HA H 4.022 0.0 1 509 94 96 LEU C C 177.833 0.004 1 510 94 96 LEU CA C 57.827 0.006 1 511 94 96 LEU CB C 42.273 0.013 1 512 94 96 LEU N N 121.613 0.04 1 513 95 97 TYR H H 8.826 0.003 1 514 95 97 TYR HA H 3.765 0.0 1 515 95 97 TYR C C 176.058 0.006 1 516 95 97 TYR CA C 62.546 0.005 1 517 95 97 TYR CB C 39.451 0.03 1 518 95 97 TYR N N 119.063 0.035 1 519 96 98 GLU H H 7.849 0.005 1 520 96 98 GLU HA H 3.750 0.0 1 521 96 98 GLU C C 177.981 0.005 1 522 96 98 GLU CA C 59.033 0.005 1 523 96 98 GLU CB C 29.540 0.016 1 524 96 98 GLU N N 115.297 0.018 1 525 97 99 LYS H H 7.261 0.005 1 526 97 99 LYS HA H 4.242 0.0 1 527 97 99 LYS C C 178.693 0.002 1 528 97 99 LYS CA C 57.937 0.022 1 529 97 99 LYS CB C 34.913 0.003 1 530 97 99 LYS N N 114.199 0.013 1 531 98 100 GLU H H 8.284 0.004 1 532 98 100 GLU HA H 4.789 0.001 1 533 98 100 GLU C C 177.050 0.01 1 534 98 100 GLU CA C 55.163 0.019 1 535 98 100 GLU CB C 30.409 0.029 1 536 98 100 GLU N N 113.291 0.023 1 537 99 101 LYS H H 7.861 0.005 1 538 99 101 LYS HA H 3.857 0.0 1 539 99 101 LYS C C 174.639 0.002 1 540 99 101 LYS CA C 57.427 0.027 1 541 99 101 LYS CB C 31.726 0.008 1 542 99 101 LYS N N 119.479 0.024 1 543 100 102 ASP H H 8.820 0.004 1 544 100 102 ASP HA H 4.511 0.0 1 545 100 102 ASP C C 177.164 0.056 1 546 100 102 ASP CA C 54.061 0.011 1 547 100 102 ASP CB C 43.385 0.014 1 548 100 102 ASP N N 123.597 0.025 1 549 101 103 GLU H H 8.675 0.003 1 550 101 103 GLU HA H 4.132 0.0 1 551 101 103 GLU C C 177.081 0.01 1 552 101 103 GLU CA C 58.979 0.018 1 553 101 103 GLU CB C 29.035 0.078 1 554 101 103 GLU N N 125.724 0.033 1 555 102 104 ASP H H 9.969 0.003 1 556 102 104 ASP HA H 4.985 0.001 1 557 102 104 ASP C C 177.411 0.004 1 558 102 104 ASP CA C 53.909 0.009 1 559 102 104 ASP CB C 41.024 0.048 1 560 102 104 ASP N N 121.417 0.039 1 561 103 105 GLY H H 8.080 0.004 1 562 103 105 GLY HA2 H 3.423 0.0 2 563 103 105 GLY HA3 H 4.372 . 2 564 103 105 GLY C C 174.786 0.01 1 565 103 105 GLY CA C 45.506 0.019 1 566 103 105 GLY N N 105.235 0.046 1 567 104 106 PHE H H 9.699 0.004 1 568 104 106 PHE HA H 4.651 0.001 1 569 104 106 PHE C C 174.513 0.013 1 570 104 106 PHE CA C 59.238 0.008 1 571 104 106 PHE CB C 39.945 0.0 1 572 104 106 PHE N N 122.369 0.042 1 573 105 107 LEU H H 8.076 0.005 1 574 105 107 LEU HA H 4.758 0.0 1 575 105 107 LEU C C 173.352 0.011 1 576 105 107 LEU CA C 53.487 0.023 1 577 105 107 LEU CB C 45.456 0.001 1 578 105 107 LEU N N 120.215 0.028 1 579 106 108 TYR H H 8.832 0.005 1 580 106 108 TYR HA H 4.479 0.001 1 581 106 108 TYR C C 175.130 0.005 1 582 106 108 TYR CA C 58.373 0.013 1 583 106 108 TYR CB C 37.734 0.047 1 584 106 108 TYR N N 127.954 0.041 1 585 107 109 VAL H H 9.546 0.006 1 586 107 109 VAL HA H 4.828 0.0 1 587 107 109 VAL C C 173.906 0.002 1 588 107 109 VAL CA C 60.842 0.039 1 589 107 109 VAL CB C 35.101 0.045 1 590 107 109 VAL N N 124.747 0.027 1 591 108 110 ALA H H 9.199 0.003 1 592 108 110 ALA C C 177.545 0.007 1 593 108 110 ALA CA C 49.157 0.008 1 594 108 110 ALA CB C 22.540 0.075 1 595 108 110 ALA N N 128.807 0.04 1 596 109 111 TYR H H 8.232 0.004 1 597 109 111 TYR HA H 4.049 0.0 1 598 109 111 TYR C C 173.150 0.006 1 599 109 111 TYR CA C 55.428 0.009 1 600 109 111 TYR CB C 43.422 0.017 1 601 109 111 TYR N N 115.661 0.057 1 602 110 112 SER H H 9.107 0.004 1 603 110 112 SER HA H 4.647 0.0 1 604 110 112 SER C C 173.430 0.064 1 605 110 112 SER CA C 56.019 0.012 1 606 110 112 SER CB C 65.815 0.035 1 607 110 112 SER N N 113.127 0.022 1 608 111 113 GLY H H 8.353 0.006 1 609 111 113 GLY HA3 H 3.828 0.0 1 610 111 113 GLY C C 173.318 0.003 1 611 111 113 GLY CA C 45.598 0.003 1 612 111 113 GLY N N 109.808 0.024 1 613 112 114 GLU H H 8.398 0.005 1 614 112 114 GLU HA H 4.569 0.0 1 615 112 114 GLU C C 174.539 0.004 1 616 112 114 GLU CA C 55.150 0.011 1 617 112 114 GLU CB C 32.692 0.01 1 618 112 114 GLU N N 118.730 0.052 1 619 113 115 ASN H H 8.136 0.002 1 620 113 115 ASN HA H 3.812 0.0 1 621 113 115 ASN C C 175.432 0.006 1 622 113 115 ASN CA C 52.038 0.011 1 623 113 115 ASN CB C 36.766 0.014 1 624 113 115 ASN N N 117.801 0.023 1 625 114 116 THR H H 7.523 0.003 1 626 114 116 THR HA H 4.035 0.0 1 627 114 116 THR C C 173.491 0.005 1 628 114 116 THR CA C 61.936 0.01 1 629 114 116 THR CB C 70.066 0.026 1 630 114 116 THR N N 113.971 0.016 1 631 115 117 PHE H H 7.784 0.004 1 632 115 117 PHE HA H 4.015 0.0 1 633 115 117 PHE C C 175.454 0.005 1 634 115 117 PHE CA C 58.020 0.01 1 635 115 117 PHE CB C 39.269 0.001 1 636 115 117 PHE N N 121.977 0.028 1 637 116 118 GLY H H 7.514 0.003 1 638 116 118 GLY HA2 H 3.652 . 1 639 116 118 GLY HA3 H 3.652 . 1 640 116 118 GLY C C 172.693 0.003 1 641 116 118 GLY CA C 45.402 0.008 1 642 116 118 GLY N N 109.788 0.018 1 643 117 119 PHE H H 7.361 0.006 1 644 117 119 PHE C C 180.281 0.01 1 645 117 119 PHE CA C 58.893 0.002 1 646 117 119 PHE CB C 40.293 0.03 1 647 117 119 PHE N N 124.364 0.021 1 stop_ save_