data_27581 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments of the Sushi 1 domain of GABAbR1a ; _BMRB_accession_number 27581 _BMRB_flat_file_name bmr27581.str _Entry_type original _Submission_date 2018-08-21 _Accession_date 2018-08-21 _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 Volkov Alexander . . 2 Rice Heather . . 3 'Van Molle' Inge . . 4 'De Strooper' Bart . . 5 'de Wit' Joris . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 441 "13C chemical shifts" 326 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-01-15 original BMRB . stop_ _Original_release_date 2018-08-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Secreted amyloid-beta precursor protein functions as a GABA ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30630900 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rice Heather C. . 2 'de Malmazet' Daniel . . 3 Schreurs An . . 4 Frere Samuel . . 5 'Van Molle' Inge . . 6 Volkov Alexander N. . 7 Creemers Eline . . 8 Vertkin Irena . . 9 Nys Julie . . 10 Ranaivoson Fanomezana M. . 11 Comoletti Davide . . 12 Savas Jeffrey N. . 13 Remaut Han . . 14 Balschun Detlef . . 15 Wierda Keimpe D. . 16 Slutsky Inna . . 17 Farrow Karl . . 18 'De Strooper' Bart . . 19 'de Wit' Joris . . stop_ _Journal_abbreviation Science _Journal_name_full 'Science (New York, N.Y.)' _Journal_volume 363 _Journal_issue 6423 _Journal_ISSN 1095-9203 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4827 _Page_last 4827 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Sushi1-APPP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Sushi1 $Sushi1 APPP $APPP 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_Sushi1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sushi1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; GPTSEGCQIIHPPWEGGIRY RGLTRDQVKAINFLPVDYEI EYVCRGEREVVGPKVRKCLA NGSWTDMDTPSRCVR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 THR 4 SER 5 GLU 6 GLY 7 CYS 8 GLN 9 ILE 10 ILE 11 HIS 12 PRO 13 PRO 14 TRP 15 GLU 16 GLY 17 GLY 18 ILE 19 ARG 20 TYR 21 ARG 22 GLY 23 LEU 24 THR 25 ARG 26 ASP 27 GLN 28 VAL 29 LYS 30 ALA 31 ILE 32 ASN 33 PHE 34 LEU 35 PRO 36 VAL 37 ASP 38 TYR 39 GLU 40 ILE 41 GLU 42 TYR 43 VAL 44 CYS 45 ARG 46 GLY 47 GLU 48 ARG 49 GLU 50 VAL 51 VAL 52 GLY 53 PRO 54 LYS 55 VAL 56 ARG 57 LYS 58 CYS 59 LEU 60 ALA 61 ASN 62 GLY 63 SER 64 TRP 65 THR 66 ASP 67 MET 68 ASP 69 THR 70 PRO 71 SER 72 ARG 73 CYS 74 VAL 75 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_APPP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common APPP _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 9 _Mol_residue_sequence ; DDSDVWWGG ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 ASP 3 SER 4 ASP 5 VAL 6 TRP 7 TRP 8 GLY 9 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Sushi1 Human 9606 Eukaryota Metazoa Homo sapiens $APPP Human 9606 Eukaryota Metazoa Homo sapiens 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 $Sushi1 'recombinant technology' . . . . 'pET24-6 His-SUMO' $APPP 'chemical synthesis' . . . . . 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 $Sushi1 1 mM '[U-13C; U-15N]' $APPP 3 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _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_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _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' 100 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . 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 HNCACB' '3D HN(CO)CACB' '3D HNCO' '3D HN(CA)CO' '3D HBHA(CO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' 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 Sushi1 _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 GLY HA2 H 3.91047 0.04 1 2 1 1 GLY HA3 H 3.91047 0.04 1 3 1 1 GLY CA C 43.30735 0.4 1 4 2 2 PRO HA H 4.45398 0.04 1 5 2 2 PRO HB2 H 1.89418 0.04 2 6 2 2 PRO HB3 H 2.23336 0.04 2 7 2 2 PRO HG2 H 1.93417 0.04 1 8 2 2 PRO HG3 H 1.93417 0.04 1 9 2 2 PRO HD2 H 3.47532 0.04 2 10 2 2 PRO HD3 H 3.51855 0.04 2 11 2 2 PRO C C 177.02649 0.4 1 12 2 2 PRO CA C 63.16974 0.4 1 13 2 2 PRO CB C 32.2644 0.4 1 14 2 2 PRO CG C 26.97635 0.4 1 15 2 2 PRO CD C 49.60704 0.4 1 16 3 3 THR H H 8.24344 0.04 1 17 3 3 THR HA H 4.2682 0.04 1 18 3 3 THR HB H 4.11491 0.04 1 19 3 3 THR HG2 H 1.11006 0.04 1 20 3 3 THR C C 174.22451 0.4 1 21 3 3 THR CA C 61.75331 0.4 1 22 3 3 THR CB C 69.77046 0.4 1 23 3 3 THR CG2 C 21.56773 0.4 1 24 3 3 THR N N 114.29711 0.2 1 25 4 4 SER H H 8.09244 0.04 1 26 4 4 SER HA H 4.25407 0.04 1 27 4 4 SER HB2 H 3.50818 0.04 2 28 4 4 SER HB3 H 3.56734 0.04 2 29 4 4 SER C C 173.90722 0.4 1 30 4 4 SER CA C 57.96412 0.4 1 31 4 4 SER CB C 63.85548 0.4 1 32 4 4 SER N N 117.59769 0.2 1 33 5 5 GLU H H 8.11644 0.04 1 34 5 5 GLU HA H 3.98073 0.04 1 35 5 5 GLU HB2 H 1.53465 0.04 2 36 5 5 GLU HB3 H 1.38094 0.04 2 37 5 5 GLU HG2 H 1.87667 0.04 1 38 5 5 GLU HG3 H 1.87667 0.04 1 39 5 5 GLU C C 175.3232 0.4 1 40 5 5 GLU CA C 56.37059 0.4 1 41 5 5 GLU CB C 30.18628 0.4 1 42 5 5 GLU CG C 35.78177 0.4 1 43 5 5 GLU N N 122.54259 0.2 1 44 6 6 GLY H H 7.6368 0.04 1 45 6 6 GLY HA2 H 3.46944 0.04 2 46 6 6 GLY HA3 H 4.56265 0.04 2 47 6 6 GLY C C 172.90304 0.4 1 48 6 6 GLY CA C 44.48558 0.4 1 49 6 6 GLY N N 107.17088 0.2 1 50 7 7 CYS H H 8.87248 0.04 1 51 7 7 CYS HA H 4.78397 0.04 1 52 7 7 CYS HB2 H 1.6406 0.04 2 53 7 7 CYS HB3 H 2.08417 0.04 2 54 7 7 CYS C C 174.64218 0.4 1 55 7 7 CYS CA C 56.70848 0.4 1 56 7 7 CYS CB C 42.35938 0.4 1 57 7 7 CYS N N 116.70167 0.2 1 58 8 8 GLN H H 9.03515 0.04 1 59 8 8 GLN HA H 4.19912 0.04 1 60 8 8 GLN HB2 H 1.99351 0.04 2 61 8 8 GLN HB3 H 2.09198 0.04 2 62 8 8 GLN HG2 H 2.35878 0.04 2 63 8 8 GLN HG3 H 2.38714 0.04 2 64 8 8 GLN HE21 H 7.4855 0.04 2 65 8 8 GLN HE22 H 6.84592 0.04 2 66 8 8 GLN C C 175.97592 0.4 1 67 8 8 GLN CA C 56.34641 0.4 1 68 8 8 GLN CB C 29.57095 0.4 1 69 8 8 GLN CG C 34.43017 0.4 1 70 8 8 GLN N N 123.20478 0.2 1 71 8 8 GLN NE2 N 112.2548 0.2 1 72 9 9 ILE H H 7.77247 0.04 1 73 9 9 ILE HA H 3.8846 0.04 1 74 9 9 ILE HB H 1.48096 0.04 1 75 9 9 ILE HG12 H 1.04689 0.04 2 76 9 9 ILE HG13 H 1.33448 0.04 2 77 9 9 ILE HG2 H 0.71879 0.04 1 78 9 9 ILE HD1 H 0.56437 0.04 1 79 9 9 ILE C C 174.75129 0.4 1 80 9 9 ILE CA C 62.90831 0.4 1 81 9 9 ILE CB C 39.13094 0.4 1 82 9 9 ILE CG1 C 28.39694 0.4 1 83 9 9 ILE CG2 C 17.5631 0.4 1 84 9 9 ILE CD1 C 14.13396 0.4 1 85 9 9 ILE N N 120.84766 0.2 1 86 10 10 ILE H H 7.24916 0.04 1 87 10 10 ILE HA H 4.12526 0.04 1 88 10 10 ILE HB H 1.20255 0.04 1 89 10 10 ILE HG12 H 0.4857 0.04 2 90 10 10 ILE HG13 H 0.90721 0.04 2 91 10 10 ILE HG2 H 0.6305 0.04 1 92 10 10 ILE HD1 H -0.17606 0.04 1 93 10 10 ILE C C 175.48269 0.4 1 94 10 10 ILE CA C 59.74509 0.4 1 95 10 10 ILE CB C 39.8799 0.4 1 96 10 10 ILE CG1 C 26.60657 0.4 1 97 10 10 ILE CG2 C 17.43646 0.4 1 98 10 10 ILE CD1 C 11.91001 0.4 1 99 10 10 ILE N N 123.41785 0.2 1 100 11 11 HIS H H 8.59824 0.04 1 101 11 11 HIS HA H 4.0123 0.04 1 102 11 11 HIS HB2 H 2.92781 0.04 2 103 11 11 HIS HB3 H 2.90811 0.04 2 104 11 11 HIS HD2 H 7.13429 0.04 1 105 11 11 HIS C C 172.45671 0.4 1 106 11 11 HIS CA C 53.67218 0.4 1 107 11 11 HIS CB C 27.99209 0.4 1 108 11 11 HIS CD2 C 119.48312 0.4 1 109 11 11 HIS N N 124.03055 0.2 1 110 12 12 PRO HA H 4.50038 0.04 1 111 12 12 PRO HB2 H 2.08031 0.04 2 112 12 12 PRO HB3 H 2.31876 0.04 2 113 12 12 PRO HG2 H 1.7603 0.04 2 114 12 12 PRO HG3 H 1.88459 0.04 2 115 12 12 PRO HD2 H 3.55135 0.04 2 116 12 12 PRO HD3 H 3.48487 0.04 2 117 12 12 PRO CA C 62.49757 0.4 1 118 12 12 PRO CB C 34.66603 0.4 1 119 12 12 PRO CG C 24.6932 0.4 1 120 12 12 PRO CD C 50.27055 0.4 1 121 13 13 PRO HA H 4.5757 0.04 1 122 13 13 PRO HB2 H 1.94233 0.04 2 123 13 13 PRO HB3 H 2.32204 0.04 2 124 13 13 PRO HG2 H 1.87893 0.04 2 125 13 13 PRO HG3 H 1.7596 0.04 2 126 13 13 PRO HD2 H 3.21249 0.04 2 127 13 13 PRO HD3 H 3.61853 0.04 2 128 13 13 PRO C C 175.76623 0.4 1 129 13 13 PRO CA C 61.92288 0.4 1 130 13 13 PRO CB C 32.10195 0.4 1 131 13 13 PRO CG C 26.94585 0.4 1 132 13 13 PRO CD C 50.20909 0.4 1 133 14 14 TRP H H 8.37436 0.04 1 134 14 14 TRP HA H 4.26453 0.04 1 135 14 14 TRP HB2 H 3.07125 0.04 2 136 14 14 TRP HB3 H 3.24352 0.04 2 137 14 14 TRP HD1 H 7.15595 0.04 1 138 14 14 TRP HE1 H 10.088 0.04 1 139 14 14 TRP HE3 H 7.59613 0.04 1 140 14 14 TRP HZ2 H 7.42724 0.04 1 141 14 14 TRP HZ3 H 7.10036 0.04 1 142 14 14 TRP HH2 H 7.1715 0.04 1 143 14 14 TRP CA C 59.49312 0.4 1 144 14 14 TRP CB C 28.98513 0.4 1 145 14 14 TRP CD1 C 127.10708 0.4 1 146 14 14 TRP CE3 C 120.74324 0.4 1 147 14 14 TRP CZ2 C 114.83121 0.4 1 148 14 14 TRP CZ3 C 122.03248 0.4 1 149 14 14 TRP CH2 C 124.75186 0.4 1 150 14 14 TRP N N 121.81456 0.2 1 151 14 14 TRP NE1 N 129.4812 0.2 1 152 15 15 GLU H H 8.42666 0.04 1 153 15 15 GLU HA H 3.73728 0.04 1 154 15 15 GLU HB2 H 1.7163 0.04 2 155 15 15 GLU HB3 H 2.02322 0.04 2 156 15 15 GLU HG2 H 1.3297 0.04 2 157 15 15 GLU HG3 H 1.613 0.04 2 158 15 15 GLU C C 174.672 0.4 1 159 15 15 GLU CA C 57.14844 0.4 1 160 15 15 GLU CB C 26.7034 0.4 1 161 15 15 GLU CG C 34.98854 0.4 1 162 15 15 GLU N N 117.90766 0.2 1 163 16 16 GLY H H 7.85933 0.04 1 164 16 16 GLY HA2 H 4.25001 0.04 2 165 16 16 GLY HA3 H 4.88819 0.04 2 166 16 16 GLY C C 171.94744 0.4 1 167 16 16 GLY CA C 46.18793 0.4 1 168 16 16 GLY N N 104.82638 0.2 1 169 17 17 GLY H H 8.98291 0.04 1 170 17 17 GLY HA2 H 2.63142 0.04 2 171 17 17 GLY HA3 H 4.80388 0.04 2 172 17 17 GLY C C 170.82528 0.4 1 173 17 17 GLY CA C 45.02823 0.4 1 174 17 17 GLY N N 109.04737 0.2 1 175 18 18 ILE H H 7.95233 0.04 1 176 18 18 ILE HA H 4.26933 0.04 1 177 18 18 ILE HB H 1.20575 0.04 1 178 18 18 ILE HG12 H 0.02625 0.04 2 179 18 18 ILE HG13 H 0.93863 0.04 2 180 18 18 ILE HG2 H -0.18963 0.04 1 181 18 18 ILE HD1 H 0.16407 0.04 1 182 18 18 ILE C C 173.79974 0.4 1 183 18 18 ILE CA C 59.59302 0.4 1 184 18 18 ILE CB C 41.74241 0.4 1 185 18 18 ILE CG1 C 28.16714 0.4 1 186 18 18 ILE CG2 C 18.57063 0.4 1 187 18 18 ILE CD1 C 13.91632 0.4 1 188 18 18 ILE N N 117.98894 0.2 1 189 19 19 ARG H H 9.25823 0.04 1 190 19 19 ARG HA H 4.41049 0.04 1 191 19 19 ARG HB2 H 1.60947 0.04 2 192 19 19 ARG HB3 H 1.19869 0.04 2 193 19 19 ARG HG2 H 1.03585 0.04 2 194 19 19 ARG HG3 H 1.28681 0.04 2 195 19 19 ARG HD2 H 2.82385 0.04 2 196 19 19 ARG HD3 H 3.15873 0.04 2 197 19 19 ARG C C 175.3523 0.4 1 198 19 19 ARG CA C 55.49035 0.4 1 199 19 19 ARG CB C 31.61361 0.4 1 200 19 19 ARG CG C 27.31422 0.4 1 201 19 19 ARG CD C 42.96392 0.4 1 202 19 19 ARG N N 127.54848 0.2 1 203 20 20 TYR H H 8.80605 0.04 1 204 20 20 TYR HA H 4.79303 0.04 1 205 20 20 TYR HB2 H 2.73936 0.04 2 206 20 20 TYR HB3 H 2.97298 0.04 2 207 20 20 TYR HD1 H 7.09094 0.04 3 208 20 20 TYR HD2 H 7.09094 0.04 3 209 20 20 TYR HE1 H 6.54106 0.04 3 210 20 20 TYR HE2 H 6.54106 0.04 3 211 20 20 TYR C C 175.02386 0.4 1 212 20 20 TYR CA C 57.85785 0.4 1 213 20 20 TYR CB C 38.74049 0.4 1 214 20 20 TYR CD1 C 133.23031 0.4 3 215 20 20 TYR CD2 C 133.23031 0.4 3 216 20 20 TYR CE1 C 117.91887 0.4 3 217 20 20 TYR CE2 C 117.91887 0.4 3 218 20 20 TYR N N 113.03679 0.2 1 219 21 21 ARG H H 8.31524 0.04 1 220 21 21 ARG HA H 4.13272 0.04 1 221 21 21 ARG HB2 H 1.64773 0.04 1 222 21 21 ARG HB3 H 1.64773 0.04 1 223 21 21 ARG HG2 H 1.50947 0.04 2 224 21 21 ARG HG3 H 1.53748 0.04 2 225 21 21 ARG HD2 H 3.08895 0.04 1 226 21 21 ARG HD3 H 3.08895 0.04 1 227 21 21 ARG C C 179.70956 0.4 1 228 21 21 ARG CA C 58.13381 0.4 1 229 21 21 ARG CB C 30.22966 0.4 1 230 21 21 ARG CG C 27.93451 0.4 1 231 21 21 ARG CD C 43.30842 0.4 1 232 21 21 ARG N N 119.65474 0.2 1 233 22 22 GLY H H 9.51458 0.04 1 234 22 22 GLY HA2 H 3.71182 0.04 2 235 22 22 GLY HA3 H 4.1994 0.04 2 236 22 22 GLY C C 173.08559 0.4 1 237 22 22 GLY CA C 45.4362 0.4 1 238 22 22 GLY N N 113.56334 0.2 1 239 23 23 LEU H H 7.86372 0.04 1 240 23 23 LEU HA H 4.92463 0.04 1 241 23 23 LEU HB2 H 1.24647 0.04 2 242 23 23 LEU HB3 H 1.65472 0.04 2 243 23 23 LEU HG H 1.5008 0.04 1 244 23 23 LEU HD1 H 0.62685 0.04 2 245 23 23 LEU HD2 H 0.69831 0.04 2 246 23 23 LEU C C 176.76945 0.4 1 247 23 23 LEU CA C 53.46812 0.4 1 248 23 23 LEU CB C 45.50538 0.4 1 249 23 23 LEU CG C 27.18555 0.4 1 250 23 23 LEU CD1 C 23.75481 0.4 2 251 23 23 LEU CD2 C 26.0109 0.4 2 252 23 23 LEU N N 120.82676 0.2 1 253 24 24 THR H H 8.29725 0.04 1 254 24 24 THR HA H 4.56409 0.04 1 255 24 24 THR HB H 4.57833 0.04 1 256 24 24 THR HG2 H 1.16595 0.04 1 257 24 24 THR C C 175.83099 0.4 1 258 24 24 THR CA C 60.01229 0.4 1 259 24 24 THR CB C 71.20738 0.4 1 260 24 24 THR CG2 C 21.68858 0.4 1 261 24 24 THR N N 111.12183 0.2 1 262 25 25 ARG H H 8.6996 0.04 1 263 25 25 ARG HA H 3.68333 0.04 1 264 25 25 ARG HB2 H 1.6604 0.04 1 265 25 25 ARG HB3 H 1.6604 0.04 1 266 25 25 ARG HG2 H 1.33561 0.04 1 267 25 25 ARG HG3 H 1.33561 0.04 1 268 25 25 ARG HD2 H 3.05854 0.04 2 269 25 25 ARG HD3 H 3.11874 0.04 2 270 25 25 ARG C C 177.81976 0.4 1 271 25 25 ARG CA C 59.56241 0.4 1 272 25 25 ARG CB C 29.6542 0.4 1 273 25 25 ARG CG C 27.09244 0.4 1 274 25 25 ARG CD C 43.24822 0.4 1 275 25 25 ARG N N 120.86741 0.2 1 276 26 26 ASP H H 8.04173 0.04 1 277 26 26 ASP HA H 4.14751 0.04 1 278 26 26 ASP HB2 H 2.34769 0.04 2 279 26 26 ASP HB3 H 2.47079 0.04 2 280 26 26 ASP C C 178.7239 0.4 1 281 26 26 ASP CA C 56.86083 0.4 1 282 26 26 ASP CB C 40.24784 0.4 1 283 26 26 ASP N N 115.74396 0.2 1 284 27 27 GLN H H 7.52583 0.04 1 285 27 27 GLN HA H 3.90392 0.04 1 286 27 27 GLN HB2 H 1.8067 0.04 2 287 27 27 GLN HB3 H 2.23075 0.04 2 288 27 27 GLN HG2 H 2.21084 0.04 2 289 27 27 GLN HG3 H 2.32135 0.04 2 290 27 27 GLN HE21 H 7.39312 0.04 2 291 27 27 GLN HE22 H 6.71665 0.04 2 292 27 27 GLN C C 178.97998 0.4 1 293 27 27 GLN CA C 58.54177 0.4 1 294 27 27 GLN CB C 29.4984 0.4 1 295 27 27 GLN CG C 34.65656 0.4 1 296 27 27 GLN N N 119.34415 0.2 1 297 27 27 GLN NE2 N 110.65087 0.2 1 298 28 28 VAL H H 7.9337 0.04 1 299 28 28 VAL HA H 3.17483 0.04 1 300 28 28 VAL HB H 1.56702 0.04 1 301 28 28 VAL HG1 H 0.13889 0.04 2 302 28 28 VAL HG2 H 0.38715 0.04 2 303 28 28 VAL C C 176.46653 0.4 1 304 28 28 VAL CA C 65.75937 0.4 1 305 28 28 VAL CB C 31.23631 0.4 1 306 28 28 VAL CG1 C 23.26389 0.4 2 307 28 28 VAL CG2 C 21.06608 0.4 2 308 28 28 VAL N N 119.17716 0.2 1 309 29 29 LYS H H 7.08247 0.04 1 310 29 29 LYS HA H 3.58156 0.04 1 311 29 29 LYS HB2 H 1.50487 0.04 2 312 29 29 LYS HB3 H 1.60307 0.04 2 313 29 29 LYS HG2 H 1.10225 0.04 2 314 29 29 LYS HG3 H 0.93226 0.04 2 315 29 29 LYS HD2 H 1.37609 0.04 1 316 29 29 LYS HD3 H 1.37609 0.04 1 317 29 29 LYS HE2 H 2.62984 0.04 2 318 29 29 LYS HE3 H 2.66891 0.04 2 319 29 29 LYS C C 176.82998 0.4 1 320 29 29 LYS CA C 58.16448 0.4 1 321 29 29 LYS CB C 32.25213 0.4 1 322 29 29 LYS CG C 24.99983 0.4 1 323 29 29 LYS CD C 29.28523 0.4 1 324 29 29 LYS CE C 41.7477 0.4 1 325 29 29 LYS N N 115.40078 0.2 1 326 30 30 ALA H H 7.01752 0.04 1 327 30 30 ALA HA H 4.29018 0.04 1 328 30 30 ALA HB H 1.29675 0.04 1 329 30 30 ALA C C 177.55071 0.4 1 330 30 30 ALA CA C 52.00341 0.4 1 331 30 30 ALA CB C 20.07177 0.4 1 332 30 30 ALA N N 118.80889 0.2 1 333 31 31 ILE H H 7.24362 0.04 1 334 31 31 ILE HA H 4.06738 0.04 1 335 31 31 ILE HB H 1.7488 0.04 1 336 31 31 ILE HG12 H 1.18486 0.04 2 337 31 31 ILE HG13 H 1.33897 0.04 2 338 31 31 ILE HG2 H 0.69755 0.04 1 339 31 31 ILE HD1 H 0.59875 0.04 1 340 31 31 ILE CA C 62.12365 0.4 1 341 31 31 ILE CB C 39.65982 0.4 1 342 31 31 ILE CG1 C 27.36637 0.4 1 343 31 31 ILE CG2 C 17.51759 0.4 1 344 31 31 ILE CD1 C 14.13396 0.4 1 345 31 31 ILE N N 118.01637 0.2 1 346 32 32 ASN H H 8.37383 0.04 1 347 32 32 ASN HB2 H 2.52567 0.04 2 348 32 32 ASN HB3 H 2.57833 0.04 2 349 32 32 ASN HD21 H 7.23741 0.04 2 350 32 32 ASN HD22 H 6.79199 0.04 2 351 32 32 ASN CB C 40.45533 0.4 1 352 32 32 ASN N N 118.50332 0.2 1 353 32 32 ASN ND2 N 112.79272 0.2 1 354 33 33 PHE HA H 4.87855 0.04 1 355 33 33 PHE HB2 H 2.72683 0.04 2 356 33 33 PHE HB3 H 2.54739 0.04 2 357 33 33 PHE HD1 H 6.82357 0.04 3 358 33 33 PHE HD2 H 6.82357 0.04 3 359 33 33 PHE HE1 H 7.18312 0.04 3 360 33 33 PHE HE2 H 7.18312 0.04 3 361 33 33 PHE C C 173.70902 0.4 1 362 33 33 PHE CA C 56.44137 0.4 1 363 33 33 PHE CB C 42.38188 0.4 1 364 33 33 PHE CD1 C 131.92516 0.4 3 365 33 33 PHE CD2 C 131.92516 0.4 3 366 33 33 PHE CE1 C 131.05536 0.4 3 367 33 33 PHE CE2 C 131.05536 0.4 3 368 34 34 LEU H H 9.16144 0.04 1 369 34 34 LEU HA H 4.58394 0.04 1 370 34 34 LEU HB2 H 1.32288 0.04 2 371 34 34 LEU HB3 H 1.62894 0.04 2 372 34 34 LEU HG H 1.75247 0.04 1 373 34 34 LEU HD1 H 0.60679 0.04 2 374 34 34 LEU HD2 H 0.69017 0.04 2 375 34 34 LEU C C 173.29783 0.4 1 376 34 34 LEU CA C 49.90213 0.4 1 377 34 34 LEU CB C 40.98198 0.4 1 378 34 34 LEU CG C 28.78634 0.4 1 379 34 34 LEU CD1 C 23.86083 0.4 2 380 34 34 LEU CD2 C 23.97906 0.4 2 381 34 34 LEU N N 125.17689 0.2 1 382 35 35 PRO HA H 4.44934 0.04 1 383 35 35 PRO HB2 H 1.91174 0.04 2 384 35 35 PRO HB3 H 2.20722 0.04 2 385 35 35 PRO HG2 H 1.99542 0.04 1 386 35 35 PRO HG3 H 1.99542 0.04 1 387 35 35 PRO HD2 H 3.12818 0.04 2 388 35 35 PRO HD3 H 3.51764 0.04 2 389 35 35 PRO C C 176.03215 0.4 1 390 35 35 PRO CA C 62.02711 0.4 1 391 35 35 PRO CB C 32.55375 0.4 1 392 35 35 PRO CG C 27.34942 0.4 1 393 35 35 PRO CD C 49.69963 0.4 1 394 36 36 VAL H H 7.8867 0.04 1 395 36 36 VAL HA H 3.16284 0.04 1 396 36 36 VAL HB H 1.68838 0.04 1 397 36 36 VAL HG1 H 0.76334 0.04 2 398 36 36 VAL HG2 H 0.81906 0.04 2 399 36 36 VAL C C 176.91559 0.4 1 400 36 36 VAL CA C 65.07682 0.4 1 401 36 36 VAL CB C 31.36939 0.4 1 402 36 36 VAL CG1 C 23.04456 0.4 2 403 36 36 VAL CG2 C 20.70832 0.4 2 404 36 36 VAL N N 118.96087 0.2 1 405 37 37 ASP H H 8.7943 0.04 1 406 37 37 ASP HA H 4.03947 0.04 1 407 37 37 ASP HB2 H 2.74239 0.04 2 408 37 37 ASP HB3 H 3.35412 0.04 2 409 37 37 ASP C C 174.96445 0.4 1 410 37 37 ASP CA C 57.65842 0.4 1 411 37 37 ASP CB C 39.2582 0.4 1 412 37 37 ASP N N 119.15979 0.2 1 413 38 38 TYR H H 8.19334 0.04 1 414 38 38 TYR HA H 3.99703 0.04 1 415 38 38 TYR HB2 H 2.80362 0.04 2 416 38 38 TYR HB3 H 3.16817 0.04 2 417 38 38 TYR HD1 H 7.08223 0.04 3 418 38 38 TYR HD2 H 7.08223 0.04 3 419 38 38 TYR HE1 H 6.88564 0.04 3 420 38 38 TYR HE2 H 6.88564 0.04 3 421 38 38 TYR C C 174.24631 0.4 1 422 38 38 TYR CA C 61.05148 0.4 1 423 38 38 TYR CB C 40.27639 0.4 1 424 38 38 TYR CD1 C 133.19298 0.4 3 425 38 38 TYR CD2 C 133.19298 0.4 3 426 38 38 TYR CE1 C 119.15085 0.4 3 427 38 38 TYR CE2 C 119.15085 0.4 3 428 38 38 TYR N N 123.7178 0.2 1 429 39 39 GLU H H 7.26636 0.04 1 430 39 39 GLU HA H 5.63699 0.04 1 431 39 39 GLU HB2 H 1.63303 0.04 2 432 39 39 GLU HB3 H 1.75649 0.04 2 433 39 39 GLU HG2 H 1.89233 0.04 2 434 39 39 GLU HG3 H 2.20015 0.04 2 435 39 39 GLU C C 175.46514 0.4 1 436 39 39 GLU CA C 54.36049 0.4 1 437 39 39 GLU CB C 33.27262 0.4 1 438 39 39 GLU CG C 36.82695 0.4 1 439 39 39 GLU N N 124.83671 0.2 1 440 40 40 ILE H H 8.56435 0.04 1 441 40 40 ILE HA H 4.23449 0.04 1 442 40 40 ILE HB H 1.04632 0.04 1 443 40 40 ILE HG12 H 0.46721 0.04 2 444 40 40 ILE HG13 H 0.81306 0.04 2 445 40 40 ILE HG2 H 0.5407 0.04 1 446 40 40 ILE HD1 H -0.31561 0.04 1 447 40 40 ILE C C 173.62508 0.4 1 448 40 40 ILE CA C 59.40417 0.4 1 449 40 40 ILE CB C 40.38699 0.4 1 450 40 40 ILE CG1 C 24.69829 0.4 1 451 40 40 ILE CG2 C 20.28234 0.4 1 452 40 40 ILE CD1 C 13.76758 0.4 1 453 40 40 ILE N N 115.3952 0.2 1 454 41 41 GLU H H 6.67181 0.04 1 455 41 41 GLU HA H 5.2289 0.04 1 456 41 41 GLU HB2 H 1.75868 0.04 2 457 41 41 GLU HB3 H 1.797 0.04 2 458 41 41 GLU HG2 H 2.06778 0.04 2 459 41 41 GLU HG3 H 2.13986 0.04 2 460 41 41 GLU C C 174.50948 0.4 1 461 41 41 GLU CA C 53.58354 0.4 1 462 41 41 GLU CB C 34.03365 0.4 1 463 41 41 GLU CG C 35.57841 0.4 1 464 41 41 GLU N N 117.94601 0.2 1 465 42 42 TYR H H 8.68121 0.04 1 466 42 42 TYR HA H 4.62428 0.04 1 467 42 42 TYR HB2 H 2.63993 0.04 2 468 42 42 TYR HB3 H 2.68293 0.04 2 469 42 42 TYR HD1 H 6.75802 0.04 3 470 42 42 TYR HD2 H 6.75802 0.04 3 471 42 42 TYR HE1 H 6.27295 0.04 3 472 42 42 TYR HE2 H 6.27295 0.04 3 473 42 42 TYR C C 174.79021 0.4 1 474 42 42 TYR CA C 58.74686 0.4 1 475 42 42 TYR CB C 41.02481 0.4 1 476 42 42 TYR CD1 C 132.65676 0.4 3 477 42 42 TYR CD2 C 132.65676 0.4 3 478 42 42 TYR CE1 C 117.06549 0.4 3 479 42 42 TYR CE2 C 117.06549 0.4 3 480 42 42 TYR N N 124.13422 0.2 1 481 43 43 VAL H H 8.23804 0.04 1 482 43 43 VAL HA H 4.35953 0.04 1 483 43 43 VAL HB H 1.80325 0.04 1 484 43 43 VAL HG1 H 0.21851 0.04 2 485 43 43 VAL HG2 H 0.67071 0.04 2 486 43 43 VAL C C 174.39459 0.4 1 487 43 43 VAL CA C 59.67114 0.4 1 488 43 43 VAL CB C 35.45759 0.4 1 489 43 43 VAL CG1 C 19.94779 0.4 2 490 43 43 VAL CG2 C 21.8421 0.4 2 491 43 43 VAL N N 115.96081 0.2 1 492 44 44 CYS H H 8.74243 0.04 1 493 44 44 CYS HA H 5.50026 0.04 1 494 44 44 CYS HB2 H 2.59381 0.04 2 495 44 44 CYS HB3 H 2.97725 0.04 2 496 44 44 CYS C C 174.53795 0.4 1 497 44 44 CYS CA C 53.24521 0.4 1 498 44 44 CYS CB C 42.86205 0.4 1 499 44 44 CYS N N 118.0203 0.2 1 500 45 45 ARG H H 8.62869 0.04 1 501 45 45 ARG HA H 4.17936 0.04 1 502 45 45 ARG HB2 H 1.52351 0.04 2 503 45 45 ARG HB3 H 1.57736 0.04 2 504 45 45 ARG HG2 H 1.14816 0.04 2 505 45 45 ARG HG3 H 1.24457 0.04 2 506 45 45 ARG HD2 H 2.37771 0.04 2 507 45 45 ARG HD3 H 2.53925 0.04 2 508 45 45 ARG C C 177.77169 0.4 1 509 45 45 ARG CA C 56.03414 0.4 1 510 45 45 ARG CB C 31.26947 0.4 1 511 45 45 ARG CG C 27.32611 0.4 1 512 45 45 ARG CD C 42.92252 0.4 1 513 45 45 ARG N N 120.67973 0.2 1 514 46 46 GLY H H 8.63406 0.04 1 515 46 46 GLY HA2 H 3.70697 0.04 1 516 46 46 GLY HA3 H 3.70697 0.04 1 517 46 46 GLY C C 174.57999 0.4 1 518 46 46 GLY CA C 46.66237 0.4 1 519 46 46 GLY N N 110.04421 0.2 1 520 47 47 GLU H H 8.69278 0.04 1 521 47 47 GLU HA H 4.16762 0.04 1 522 47 47 GLU HB2 H 2.15662 0.04 2 523 47 47 GLU HB3 H 1.93148 0.04 2 524 47 47 GLU HG2 H 2.16476 0.04 1 525 47 47 GLU HG3 H 2.16476 0.04 1 526 47 47 GLU C C 176.09439 0.4 1 527 47 47 GLU CA C 56.34145 0.4 1 528 47 47 GLU CB C 28.03853 0.4 1 529 47 47 GLU CG C 36.31744 0.4 1 530 47 47 GLU N N 119.61446 0.2 1 531 48 48 ARG H H 7.15396 0.04 1 532 48 48 ARG HA H 4.26444 0.04 1 533 48 48 ARG HB2 H 1.5912 0.04 2 534 48 48 ARG HB3 H 1.6518 0.04 2 535 48 48 ARG HG2 H 1.39432 0.04 2 536 48 48 ARG HG3 H 1.6593 0.04 2 537 48 48 ARG HD2 H 2.94984 0.04 2 538 48 48 ARG HD3 H 3.10718 0.04 2 539 48 48 ARG C C 174.68609 0.4 1 540 48 48 ARG CA C 56.11732 0.4 1 541 48 48 ARG CB C 32.00784 0.4 1 542 48 48 ARG CG C 28.83897 0.4 1 543 48 48 ARG CD C 43.48663 0.4 1 544 48 48 ARG N N 118.50507 0.2 1 545 49 49 GLU H H 8.49638 0.04 1 546 49 49 GLU HA H 4.43807 0.04 1 547 49 49 GLU HB2 H 1.78788 0.04 2 548 49 49 GLU HB3 H 1.90686 0.04 2 549 49 49 GLU HG2 H 2.21683 0.04 1 550 49 49 GLU HG3 H 2.21683 0.04 1 551 49 49 GLU C C 175.28949 0.4 1 552 49 49 GLU CA C 54.52932 0.4 1 553 49 49 GLU CB C 32.17789 0.4 1 554 49 49 GLU CG C 35.47442 0.4 1 555 49 49 GLU N N 119.93526 0.2 1 556 50 50 VAL H H 8.39006 0.04 1 557 50 50 VAL HA H 4.11526 0.04 1 558 50 50 VAL HB H 1.77758 0.04 1 559 50 50 VAL HG1 H 0.47545 0.04 2 560 50 50 VAL HG2 H 0.82855 0.04 2 561 50 50 VAL C C 176.55597 0.4 1 562 50 50 VAL CA C 62.97966 0.4 1 563 50 50 VAL CB C 32.65852 0.4 1 564 50 50 VAL CG1 C 21.64964 0.4 2 565 50 50 VAL CG2 C 22.97321 0.4 2 566 50 50 VAL N N 122.82996 0.2 1 567 51 51 VAL H H 9.00419 0.04 1 568 51 51 VAL HA H 4.13926 0.04 1 569 51 51 VAL HB H 1.73098 0.04 1 570 51 51 VAL HG1 H 0.80853 0.04 2 571 51 51 VAL HG2 H 0.80853 0.04 2 572 51 51 VAL C C 175.47223 0.4 1 573 51 51 VAL CA C 62.06912 0.4 1 574 51 51 VAL CB C 33.2115 0.4 1 575 51 51 VAL CG1 C 21.43865 0.4 2 576 51 51 VAL CG2 C 21.43865 0.4 2 577 51 51 VAL N N 130.06561 0.2 1 578 52 52 GLY H H 8.04929 0.04 1 579 52 52 GLY HA2 H 3.41548 0.04 2 580 52 52 GLY HA3 H 4.7574 0.04 2 581 52 52 GLY C C 170.80504 0.4 1 582 52 52 GLY CA C 43.30367 0.4 1 583 52 52 GLY N N 114.31554 0.2 1 584 53 53 PRO HA H 4.08223 0.04 1 585 53 53 PRO HB2 H 1.43873 0.04 2 586 53 53 PRO HB3 H 2.18023 0.04 2 587 53 53 PRO HG2 H 1.89528 0.04 1 588 53 53 PRO HG3 H 1.89528 0.04 1 589 53 53 PRO HD2 H 3.1779 0.04 1 590 53 53 PRO HD3 H 3.1779 0.04 1 591 53 53 PRO C C 176.40468 0.4 1 592 53 53 PRO CA C 63.62271 0.4 1 593 53 53 PRO CB C 31.73879 0.4 1 594 53 53 PRO CG C 27.79406 0.4 1 595 53 53 PRO CD C 49.05828 0.4 1 596 54 54 LYS H H 8.4309 0.04 1 597 54 54 LYS HA H 4.16937 0.04 1 598 54 54 LYS HB2 H 1.9556 0.04 2 599 54 54 LYS HB3 H 1.80429 0.04 2 600 54 54 LYS HG2 H 1.461 0.04 2 601 54 54 LYS HG3 H 1.5909 0.04 2 602 54 54 LYS HD2 H 1.69783 0.04 2 603 54 54 LYS HD3 H 1.75515 0.04 2 604 54 54 LYS HE2 H 3.02589 0.04 1 605 54 54 LYS HE3 H 3.02589 0.04 1 606 54 54 LYS C C 175.88399 0.4 1 607 54 54 LYS CA C 57.89043 0.4 1 608 54 54 LYS CB C 33.95935 0.4 1 609 54 54 LYS CG C 26.06274 0.4 1 610 54 54 LYS CD C 29.36416 0.4 1 611 54 54 LYS CE C 42.4395 0.4 1 612 54 54 LYS N N 122.8249 0.2 1 613 55 55 VAL H H 7.43387 0.04 1 614 55 55 VAL HA H 5.21788 0.04 1 615 55 55 VAL HB H 1.90402 0.04 1 616 55 55 VAL HG1 H 0.80084 0.04 2 617 55 55 VAL HG2 H 0.837 0.04 2 618 55 55 VAL C C 176.17859 0.4 1 619 55 55 VAL CA C 58.81278 0.4 1 620 55 55 VAL CB C 36.18864 0.4 1 621 55 55 VAL CG1 C 20.0638 0.4 2 622 55 55 VAL CG2 C 21.12959 0.4 2 623 55 55 VAL N N 113.60882 0.2 1 624 56 56 ARG H H 7.97724 0.04 1 625 56 56 ARG HA H 4.5013 0.04 1 626 56 56 ARG HB2 H 2.08756 0.04 2 627 56 56 ARG HB3 H 1.28096 0.04 2 628 56 56 ARG HG2 H 1.21817 0.04 2 629 56 56 ARG HG3 H 1.96468 0.04 2 630 56 56 ARG HD2 H 2.52596 0.04 2 631 56 56 ARG HD3 H 3.28805 0.04 2 632 56 56 ARG C C 173.22743 0.4 1 633 56 56 ARG CA C 54.84375 0.4 1 634 56 56 ARG CB C 36.04737 0.4 1 635 56 56 ARG CG C 28.78941 0.4 1 636 56 56 ARG CD C 43.29038 0.4 1 637 56 56 ARG N N 118.40569 0.2 1 638 57 57 LYS H H 8.86959 0.04 1 639 57 57 LYS HA H 5.61588 0.04 1 640 57 57 LYS HB2 H 1.59596 0.04 2 641 57 57 LYS HB3 H 1.68866 0.04 2 642 57 57 LYS HG2 H 1.24284 0.04 1 643 57 57 LYS HG3 H 1.24284 0.04 1 644 57 57 LYS HD2 H 1.58989 0.04 2 645 57 57 LYS HD3 H 1.64453 0.04 2 646 57 57 LYS HE2 H 2.901 0.04 1 647 57 57 LYS HE3 H 2.901 0.04 1 648 57 57 LYS C C 175.25434 0.4 1 649 57 57 LYS CA C 54.40051 0.4 1 650 57 57 LYS CB C 36.99104 0.4 1 651 57 57 LYS CG C 25.0687 0.4 1 652 57 57 LYS CD C 29.73679 0.4 1 653 57 57 LYS CE C 41.72681 0.4 1 654 57 57 LYS N N 121.9442 0.2 1 655 58 58 CYS H H 8.57707 0.04 1 656 58 58 CYS HA H 3.96855 0.04 1 657 58 58 CYS HB2 H 1.63441 0.04 2 658 58 58 CYS HB3 H 2.46539 0.04 2 659 58 58 CYS C C 174.96269 0.4 1 660 58 58 CYS CA C 54.85901 0.4 1 661 58 58 CYS CB C 35.61291 0.4 1 662 58 58 CYS N N 123.61283 0.2 1 663 59 59 LEU H H 8.74853 0.04 1 664 59 59 LEU HA H 4.40692 0.04 1 665 59 59 LEU HB2 H 1.33003 0.04 2 666 59 59 LEU HB3 H 2.34339 0.04 2 667 59 59 LEU HG H 1.70851 0.04 1 668 59 59 LEU HD1 H 0.6928 0.04 2 669 59 59 LEU HD2 H 0.74022 0.04 2 670 59 59 LEU C C 177.84706 0.4 1 671 59 59 LEU CA C 54.34394 0.4 1 672 59 59 LEU CB C 43.08955 0.4 1 673 59 59 LEU CG C 26.39851 0.4 1 674 59 59 LEU CD1 C 24.93543 0.4 2 675 59 59 LEU CD2 C 21.92563 0.4 2 676 59 59 LEU N N 112.97345 0.2 1 677 60 60 ALA H H 8.38668 0.04 1 678 60 60 ALA HA H 3.90285 0.04 1 679 60 60 ALA HB H 1.32999 0.04 1 680 60 60 ALA C C 177.68134 0.4 1 681 60 60 ALA CA C 54.32947 0.4 1 682 60 60 ALA CB C 18.05391 0.4 1 683 60 60 ALA N N 119.98881 0.2 1 684 61 61 ASN H H 7.39382 0.04 1 685 61 61 ASN HA H 4.47188 0.04 1 686 61 61 ASN HB2 H 2.66755 0.04 2 687 61 61 ASN HB3 H 3.16131 0.04 2 688 61 61 ASN HD21 H 6.55748 0.04 2 689 61 61 ASN HD22 H 7.31906 0.04 2 690 61 61 ASN C C 176.77903 0.4 1 691 61 61 ASN CA C 52.46811 0.4 1 692 61 61 ASN CB C 37.03703 0.4 1 693 61 61 ASN N N 112.60333 0.2 1 694 61 61 ASN ND2 N 108.17596 0.2 1 695 62 62 GLY H H 8.27074 0.04 1 696 62 62 GLY HA2 H 3.60041 0.04 2 697 62 62 GLY HA3 H 4.0777 0.04 2 698 62 62 GLY C C 173.70845 0.4 1 699 62 62 GLY CA C 46.04845 0.4 1 700 62 62 GLY N N 109.65829 0.2 1 701 63 63 SER H H 7.662 0.04 1 702 63 63 SER HA H 4.71828 0.04 1 703 63 63 SER HB2 H 3.82912 0.04 1 704 63 63 SER HB3 H 3.82912 0.04 1 705 63 63 SER C C 172.1492 0.4 1 706 63 63 SER CA C 56.80043 0.4 1 707 63 63 SER CB C 65.38299 0.4 1 708 63 63 SER N N 116.33496 0.2 1 709 64 64 TRP H H 8.04758 0.04 1 710 64 64 TRP HA H 5.20384 0.04 1 711 64 64 TRP HB2 H 3.13049 0.04 1 712 64 64 TRP HB3 H 3.13049 0.04 1 713 64 64 TRP HD1 H 7.331 0.04 1 714 64 64 TRP HE1 H 10.7068 0.04 1 715 64 64 TRP HE3 H 7.07112 0.04 1 716 64 64 TRP HZ2 H 7.21766 0.04 1 717 64 64 TRP HH2 H 6.96799 0.04 1 718 64 64 TRP C C 177.94856 0.4 1 719 64 64 TRP CA C 56.17606 0.4 1 720 64 64 TRP CB C 31.52073 0.4 1 721 64 64 TRP CD1 C 127.51596 0.4 1 722 64 64 TRP CE3 C 119.87371 0.4 1 723 64 64 TRP CZ2 C 113.63842 0.4 1 724 64 64 TRP CH2 C 123.01435 0.4 1 725 64 64 TRP N N 121.69386 0.2 1 726 64 64 TRP NE1 N 130.94 0.2 1 727 65 65 THR H H 8.58107 0.04 1 728 65 65 THR HA H 4.10843 0.04 1 729 65 65 THR HB H 4.36535 0.04 1 730 65 65 THR HG2 H 1.53429 0.04 1 731 65 65 THR C C 174.50198 0.4 1 732 65 65 THR CA C 62.90951 0.4 1 733 65 65 THR CB C 70.30376 0.4 1 734 65 65 THR CG2 C 24.17836 0.4 1 735 65 65 THR N N 111.3984 0.2 1 736 66 66 ASP H H 8.80858 0.04 1 737 66 66 ASP HA H 4.44123 0.04 1 738 66 66 ASP HB2 H 2.96515 0.04 2 739 66 66 ASP HB3 H 2.67817 0.04 2 740 66 66 ASP C C 178.29207 0.4 1 741 66 66 ASP CA C 55.67506 0.4 1 742 66 66 ASP CB C 39.84359 0.4 1 743 66 66 ASP N N 115.06862 0.2 1 744 67 67 MET H H 8.03859 0.04 1 745 67 67 MET HA H 4.13593 0.04 1 746 67 67 MET HB2 H 2.18539 0.04 1 747 67 67 MET HB3 H 2.18539 0.04 1 748 67 67 MET HG2 H 2.69938 0.04 2 749 67 67 MET HG3 H 2.78173 0.04 2 750 67 67 MET HE H 2.1109 0.04 1 751 67 67 MET C C 176.52378 0.4 1 752 67 67 MET CA C 57.61813 0.4 1 753 67 67 MET CB C 31.64563 0.4 1 754 67 67 MET CG C 32.94004 0.4 1 755 67 67 MET CE C 17.04969 0.4 1 756 67 67 MET N N 117.83343 0.2 1 757 68 68 ASP H H 8.49729 0.04 1 758 68 68 ASP HA H 4.47688 0.04 1 759 68 68 ASP HB2 H 2.68961 0.04 2 760 68 68 ASP HB3 H 2.66963 0.04 2 761 68 68 ASP C C 175.94433 0.4 1 762 68 68 ASP CA C 54.85695 0.4 1 763 68 68 ASP CB C 40.3155 0.4 1 764 68 68 ASP N N 116.31299 0.2 1 765 69 69 THR H H 8.09714 0.04 1 766 69 69 THR HA H 4.69717 0.04 1 767 69 69 THR HB H 3.98445 0.04 1 768 69 69 THR HG2 H 1.20445 0.04 1 769 69 69 THR C C 171.63273 0.4 1 770 69 69 THR CA C 59.26811 0.4 1 771 69 69 THR CB C 70.36247 0.4 1 772 69 69 THR CG2 C 21.52857 0.4 1 773 69 69 THR N N 118.04648 0.2 1 774 70 70 PRO HA H 4.28708 0.04 1 775 70 70 PRO HB2 H 1.60303 0.04 2 776 70 70 PRO HB3 H 2.17258 0.04 2 777 70 70 PRO HG2 H 1.83037 0.04 2 778 70 70 PRO HG3 H 1.89048 0.04 2 779 70 70 PRO HD2 H 3.73178 0.04 1 780 70 70 PRO HD3 H 3.73178 0.04 1 781 70 70 PRO C C 175.60516 0.4 1 782 70 70 PRO CA C 62.49812 0.4 1 783 70 70 PRO CB C 32.8652 0.4 1 784 70 70 PRO CG C 26.72138 0.4 1 785 70 70 PRO CD C 51.22659 0.4 1 786 71 71 SER H H 7.862 0.04 1 787 71 71 SER HA H 5.01406 0.04 1 788 71 71 SER HB2 H 2.4081 0.04 2 789 71 71 SER HB3 H 2.58428 0.04 2 790 71 71 SER C C 173.35288 0.4 1 791 71 71 SER CA C 57.85724 0.4 1 792 71 71 SER CB C 62.76329 0.4 1 793 71 71 SER N N 116.87409 0.2 1 794 72 72 ARG H H 8.71553 0.04 1 795 72 72 ARG HA H 4.5468 0.04 1 796 72 72 ARG HB2 H 1.52099 0.04 2 797 72 72 ARG HB3 H 1.74696 0.04 2 798 72 72 ARG HG2 H 1.26739 0.04 2 799 72 72 ARG HG3 H 1.46352 0.04 2 800 72 72 ARG HD2 H 3.01667 0.04 1 801 72 72 ARG HD3 H 3.01667 0.04 1 802 72 72 ARG C C 173.8294 0.4 1 803 72 72 ARG CA C 54.35195 0.4 1 804 72 72 ARG CB C 34.17617 0.4 1 805 72 72 ARG CG C 27.03567 0.4 1 806 72 72 ARG CD C 43.64152 0.4 1 807 72 72 ARG N N 121.15302 0.2 1 808 73 73 CYS H H 9.04441 0.04 1 809 73 73 CYS HA H 5.13339 0.04 1 810 73 73 CYS HB2 H 2.64618 0.04 2 811 73 73 CYS HB3 H 2.80899 0.04 2 812 73 73 CYS C C 174.87366 0.4 1 813 73 73 CYS CA C 55.28123 0.4 1 814 73 73 CYS CB C 42.21554 0.4 1 815 73 73 CYS N N 118.9745 0.2 1 816 74 74 VAL H H 8.71942 0.04 1 817 74 74 VAL HA H 4.36458 0.04 1 818 74 74 VAL HB H 2.05307 0.04 1 819 74 74 VAL HG1 H 0.82355 0.04 2 820 74 74 VAL HG2 H 0.88386 0.04 2 821 74 74 VAL C C 174.64747 0.4 1 822 74 74 VAL CA C 61.27756 0.4 1 823 74 74 VAL CB C 35.01746 0.4 1 824 74 74 VAL CG1 C 20.58198 0.4 2 825 74 74 VAL CG2 C 21.38183 0.4 2 826 74 74 VAL N N 122.30077 0.2 1 827 75 75 ARG H H 8.13932 0.04 1 828 75 75 ARG HA H 4.13605 0.04 1 829 75 75 ARG HB2 H 1.64962 0.04 2 830 75 75 ARG HB3 H 1.72038 0.04 2 831 75 75 ARG HG2 H 1.54864 0.04 1 832 75 75 ARG HG3 H 1.54864 0.04 1 833 75 75 ARG HD2 H 3.08511 0.04 1 834 75 75 ARG HD3 H 3.08511 0.04 1 835 75 75 ARG C C 180.67727 0.4 1 836 75 75 ARG CA C 58.06391 0.4 1 837 75 75 ARG CB C 31.47584 0.4 1 838 75 75 ARG CG C 27.42035 0.4 1 839 75 75 ARG CD C 43.44255 0.4 1 840 75 75 ARG N N 109.10489 0.2 1 stop_ save_