data_25109 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of MAVS CARD ; _BMRB_accession_number 25109 _BMRB_flat_file_name bmr25109.str _Entry_type original _Submission_date 2014-07-25 _Accession_date 2014-07-25 _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 Spehr Johannes . . 2 He Lichun . . 3 Luehrs Thorsten . . 4 Ritter Christiane . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 600 "13C chemical shifts" 428 "15N chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-31 original BMRB . stop_ _Original_release_date 2015-08-31 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; High-resolution solid-state NMR structure of the helical signal transduction filament MAVS CARD ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 He Lichun . . 2 Bardiaux Benjamin . . 3 Spehr Johannes . . 4 Luehrs Thorsten . . 5 Ritter Christiane . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MAVS CARD' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MAVS CARD' $MAVS_CARD 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_MAVS_CARD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MAVS_CARD _Molecular_mass 11817.452 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; GSMPFAEDKTYKYICRNFSN FCNVDVVEILPYLPCLTARD QDRLRATCTLSGNRDTLWHL FNTLQRRPGWVEYFIAALRG CELVDLADEVASVYQSYQPR TS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 MET 4 2 PRO 5 3 PHE 6 4 ALA 7 5 GLU 8 6 ASP 9 7 LYS 10 8 THR 11 9 TYR 12 10 LYS 13 11 TYR 14 12 ILE 15 13 CYS 16 14 ARG 17 15 ASN 18 16 PHE 19 17 SER 20 18 ASN 21 19 PHE 22 20 CYS 23 21 ASN 24 22 VAL 25 23 ASP 26 24 VAL 27 25 VAL 28 26 GLU 29 27 ILE 30 28 LEU 31 29 PRO 32 30 TYR 33 31 LEU 34 32 PRO 35 33 CYS 36 34 LEU 37 35 THR 38 36 ALA 39 37 ARG 40 38 ASP 41 39 GLN 42 40 ASP 43 41 ARG 44 42 LEU 45 43 ARG 46 44 ALA 47 45 THR 48 46 CYS 49 47 THR 50 48 LEU 51 49 SER 52 50 GLY 53 51 ASN 54 52 ARG 55 53 ASP 56 54 THR 57 55 LEU 58 56 TRP 59 57 HIS 60 58 LEU 61 59 PHE 62 60 ASN 63 61 THR 64 62 LEU 65 63 GLN 66 64 ARG 67 65 ARG 68 66 PRO 69 67 GLY 70 68 TRP 71 69 VAL 72 70 GLU 73 71 TYR 74 72 PHE 75 73 ILE 76 74 ALA 77 75 ALA 78 76 LEU 79 77 ARG 80 78 GLY 81 79 CYS 82 80 GLU 83 81 LEU 84 82 VAL 85 83 ASP 86 84 LEU 87 85 ALA 88 86 ASP 89 87 GLU 90 88 VAL 91 89 ALA 92 90 SER 93 91 VAL 94 92 TYR 95 93 GLN 96 94 SER 97 95 TYR 98 96 GLN 99 97 PRO 100 98 ARG 101 99 THR 102 100 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 25076 MAVS_CARD 100.00 102 100.00 100.00 2.87e-69 PDB 2MS7 "High-resolution Solid-state Nmr Structure Of The Helical Signal Transduction Filament Mavs Card" 100.00 102 100.00 100.00 2.87e-69 PDB 2MS8 "Solution Nmr Structure Of Mavs Card" 100.00 102 100.00 100.00 2.87e-69 PDB 2VGQ "Crystal Structure Of Human Ips-1 Card" 92.16 477 97.87 98.94 1.87e-62 PDB 3J6C "Cryo-em Structure Of Mavs Card Filament" 91.18 93 98.92 98.92 4.12e-61 PDB 3J6J "3.6 Angstrom Resolution Mavs Filament Generated From Helical Reconstruction" 95.10 97 98.97 98.97 1.49e-64 PDB 4P4H "Caught-in-action Signaling Complex Of Rig-i 2card Domain And Mavs Card Domain" 99.02 108 97.03 99.01 5.17e-67 DBJ BAA86585 "KIAA1271 protein [Homo sapiens]" 98.04 540 100.00 100.00 2.57e-67 DBJ BAB14684 "unnamed protein product [Homo sapiens]" 98.04 404 100.00 100.00 8.14e-68 DBJ BAC77356 "putative NFkB activating protein [Homo sapiens]" 98.04 540 99.00 99.00 1.72e-66 DBJ BAC85473 "unnamed protein product [Homo sapiens]" 96.08 138 98.98 100.00 1.59e-65 DBJ BAE79738 "Ips-1 [Homo sapiens]" 98.04 540 100.00 100.00 2.57e-67 GB AAH44952 "Virus-induced signaling adapter [Homo sapiens]" 98.04 540 99.00 100.00 1.02e-66 GB AAZ80417 "mitochondrial anti-viral signaling protein [Homo sapiens]" 98.04 540 99.00 100.00 1.02e-66 GB ABA19229 "CARDIF [Homo sapiens]" 98.04 540 99.00 100.00 1.02e-66 GB ABA54890 "virus-induced signaling adapter [Homo sapiens]" 98.04 540 100.00 100.00 2.57e-67 GB ABR24162 "virus-induced signaling adapter variant 1b [Homo sapiens]" 96.08 124 98.98 100.00 2.59e-65 REF NP_065797 "mitochondrial antiviral-signaling protein isoform 1 [Homo sapiens]" 98.04 540 100.00 100.00 2.57e-67 REF XP_003821366 "PREDICTED: mitochondrial antiviral-signaling protein isoform X1 [Pan paniscus]" 98.04 540 100.00 100.00 3.01e-67 REF XP_008973040 "PREDICTED: mitochondrial antiviral-signaling protein isoform X1 [Pan paniscus]" 98.04 540 100.00 100.00 3.01e-67 REF XP_008973041 "PREDICTED: mitochondrial antiviral-signaling protein isoform X1 [Pan paniscus]" 98.04 540 100.00 100.00 3.01e-67 REF XP_009435017 "PREDICTED: mitochondrial antiviral-signaling protein isoform X1 [Pan troglodytes]" 98.04 541 100.00 100.00 2.70e-67 SP Q7Z434 "RecName: Full=Mitochondrial antiviral-signaling protein; Short=MAVS; AltName: Full=CARD adapter inducing interferon beta; Short" 98.04 540 100.00 100.00 2.57e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MAVS_CARD 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 $MAVS_CARD 'recombinant technology' . Escherichia coli . pET21-d stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.3 mM uniformly 13C, 15N-labled MAVS-CARD in 50 mM sodium phosphate buffer with 7% D2O and 1 mM DTT at pH 3.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MAVS_CARD 300 uM '[U-99% 13C; U-99% 15N]' 'sodium phosphate buffer' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_PROSA _Saveframe_category software _Name PROSA _Version . loop_ _Vendor _Address _Electronic_address Guntert . . stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_UNIO_10 _Saveframe_category software _Name UNIO_10 _Version 2.0.2 loop_ _Vendor _Address _Electronic_address 'Thorsten Herrmann' ; Dr. Torsten Herrmann Centre de RMN Tr s Hauts Champs Universit de Lyon/UMR 5280 CNRS / ENS Lyon 5 rue de la Doua 69100 Villeurbanne, France ; torsten.herrmann@ens-lyon.fr stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ATNOS _Saveframe_category software _Name ATNOS _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CANDID _Saveframe_category software _Name CANDID _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _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' 50 . mM pH 3 . 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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.00 internal 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_solution_NMR _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA $PROSA $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC aliphatic' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CO)CA' '3D HNCACB' '3D 1H-15N TOCSY' '3D 1H-13C NOESY aromatic' '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 'MAVS CARD' _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 H H 8.618 0.020 1 2 -1 1 GLY HA2 H 3.837 0.020 1 3 -1 1 GLY HA3 H 3.837 0.020 1 4 -1 1 GLY CA C 43.545 0.3 1 5 0 2 SER H H 8.631 0.020 1 6 0 2 SER HA H 4.531 0.020 1 7 0 2 SER HB2 H 3.861 0.020 1 8 0 2 SER HB3 H 3.861 0.020 1 9 0 2 SER C C 174.557 0.3 1 10 0 2 SER CA C 58.478 0.3 1 11 0 2 SER CB C 64.380 0.3 1 12 0 2 SER N N 115.693 0.3 1 13 1 3 MET H H 8.641 0.020 1 14 1 3 MET HA H 4.728 0.020 1 15 1 3 MET HB2 H 2.081 0.020 1 16 1 3 MET HB3 H 2.081 0.020 1 17 1 3 MET HG2 H 2.711 0.020 2 18 1 3 MET HG3 H 2.509 0.020 2 19 1 3 MET C C 174.846 0.3 1 20 1 3 MET CA C 55.655 0.3 1 21 1 3 MET CB C 32.035 0.3 1 22 1 3 MET CG C 32.292 0.3 1 23 1 3 MET N N 123.111 0.3 1 24 2 4 PRO HA H 4.477 0.020 1 25 2 4 PRO HB2 H 2.369 0.020 2 26 2 4 PRO HB3 H 1.937 0.020 2 27 2 4 PRO HG2 H 2.080 0.020 2 28 2 4 PRO HG3 H 1.999 0.020 2 29 2 4 PRO HD2 H 3.856 0.020 2 30 2 4 PRO HD3 H 3.753 0.020 2 31 2 4 PRO CB C 32.000 0.3 1 32 2 4 PRO CG C 28.106 0.3 1 33 2 4 PRO CD C 50.733 0.3 1 34 3 5 PHE H H 8.177 0.020 1 35 3 5 PHE HA H 4.366 0.020 1 36 3 5 PHE HB2 H 3.214 0.020 2 37 3 5 PHE HB3 H 3.101 0.020 2 38 3 5 PHE HD1 H 7.270 0.020 1 39 3 5 PHE HD2 H 7.270 0.020 1 40 3 5 PHE CA C 60.862 0.3 1 41 3 5 PHE CB C 39.368 0.3 1 42 3 5 PHE CD1 C 132.060 0.3 1 43 3 5 PHE CD2 C 132.060 0.3 1 44 3 5 PHE N N 121.126 0.3 1 45 4 6 ALA H H 8.444 0.020 1 46 4 6 ALA HA H 3.835 0.020 1 47 4 6 ALA HB H 1.368 0.020 1 48 4 6 ALA C C 181.522 0.3 1 49 4 6 ALA CA C 55.454 0.3 1 50 4 6 ALA CB C 19.436 0.3 1 51 4 6 ALA N N 121.170 0.3 1 52 5 7 GLU H H 8.454 0.020 1 53 5 7 GLU HA H 3.855 0.020 1 54 5 7 GLU HB2 H 2.433 0.020 2 55 5 7 GLU HB3 H 2.413 0.020 2 56 5 7 GLU HG2 H 2.797 0.020 2 57 5 7 GLU HG3 H 1.950 0.020 2 58 5 7 GLU C C 177.971 0.3 1 59 5 7 GLU CA C 60.631 0.3 1 60 5 7 GLU CB C 28.761 0.3 1 61 5 7 GLU CG C 36.628 0.3 1 62 5 7 GLU N N 118.932 0.3 1 63 6 8 ASP H H 8.316 0.020 1 64 6 8 ASP HB2 H 2.958 0.020 2 65 6 8 ASP HB3 H 2.872 0.020 2 66 6 8 ASP C C 178.885 0.3 1 67 6 8 ASP CA C 57.072 0.3 1 68 6 8 ASP CB C 39.132 0.3 1 69 6 8 ASP N N 120.471 0.3 1 70 7 9 LYS H H 8.249 0.020 1 71 7 9 LYS HA H 3.690 0.020 1 72 7 9 LYS HB2 H 1.091 0.020 2 73 7 9 LYS HB3 H 0.736 0.020 2 74 7 9 LYS HG2 H 0.724 0.020 2 75 7 9 LYS HG3 H 0.532 0.020 2 76 7 9 LYS HD2 H 1.131 0.020 2 77 7 9 LYS HD3 H 1.109 0.020 2 78 7 9 LYS HE2 H 2.621 0.020 2 79 7 9 LYS HE3 H 2.525 0.020 2 80 7 9 LYS C C 180.080 0.3 1 81 7 9 LYS CA C 58.720 0.3 1 82 7 9 LYS CB C 31.794 0.3 1 83 7 9 LYS CG C 24.759 0.3 1 84 7 9 LYS CD C 28.637 0.3 1 85 7 9 LYS CE C 42.438 0.3 1 86 7 9 LYS N N 118.335 0.3 1 87 8 10 THR H H 7.897 0.020 1 88 8 10 THR HA H 3.975 0.020 1 89 8 10 THR HB H 4.305 0.020 1 90 8 10 THR HG2 H 1.115 0.020 1 91 8 10 THR CA C 68.453 0.3 1 92 8 10 THR CB C 67.387 0.3 1 93 8 10 THR CG2 C 21.649 0.3 1 94 8 10 THR N N 119.222 0.3 1 95 9 11 TYR H H 8.605 0.020 1 96 9 11 TYR HA H 4.253 0.020 1 97 9 11 TYR HB2 H 3.401 0.020 2 98 9 11 TYR HB3 H 3.294 0.020 2 99 9 11 TYR HD1 H 6.649 0.020 1 100 9 11 TYR HD2 H 6.649 0.020 1 101 9 11 TYR HE1 H 6.246 0.020 1 102 9 11 TYR HE2 H 6.246 0.020 1 103 9 11 TYR C C 177.441 0.3 1 104 9 11 TYR CA C 61.898 0.3 1 105 9 11 TYR CB C 37.849 0.3 1 106 9 11 TYR CD1 C 132.642 0.3 1 107 9 11 TYR CD2 C 132.642 0.3 1 108 9 11 TYR CE1 C 118.647 0.3 1 109 9 11 TYR CE2 C 118.647 0.3 1 110 9 11 TYR N N 123.054 0.3 1 111 10 12 LYS H H 8.066 0.020 1 112 10 12 LYS HA H 3.594 0.020 1 113 10 12 LYS HB2 H 1.789 0.020 1 114 10 12 LYS HB3 H 1.789 0.020 1 115 10 12 LYS HG2 H 1.593 0.020 2 116 10 12 LYS HG3 H 1.431 0.020 2 117 10 12 LYS HD2 H 1.597 0.020 2 118 10 12 LYS HD3 H 1.522 0.020 2 119 10 12 LYS HE2 H 2.937 0.020 1 120 10 12 LYS HE3 H 2.937 0.020 1 121 10 12 LYS C C 178.885 0.3 1 122 10 12 LYS CA C 60.044 0.3 1 123 10 12 LYS CB C 32.045 0.3 1 124 10 12 LYS CG C 25.820 0.3 1 125 10 12 LYS CD C 29.179 0.3 1 126 10 12 LYS CE C 42.319 0.3 1 127 10 12 LYS N N 118.366 0.3 1 128 11 13 TYR H H 7.875 0.020 1 129 11 13 TYR HA H 3.990 0.020 1 130 11 13 TYR HB2 H 3.467 0.020 2 131 11 13 TYR HB3 H 3.275 0.020 2 132 11 13 TYR HD1 H 7.039 0.020 1 133 11 13 TYR HD2 H 7.039 0.020 1 134 11 13 TYR HE1 H 6.751 0.020 1 135 11 13 TYR HE2 H 6.751 0.020 1 136 11 13 TYR C C 178.233 0.3 1 137 11 13 TYR CA C 62.528 0.3 1 138 11 13 TYR CB C 38.363 0.3 1 139 11 13 TYR CD1 C 133.466 0.3 1 140 11 13 TYR CD2 C 133.466 0.3 1 141 11 13 TYR CE1 C 118.683 0.3 1 142 11 13 TYR CE2 C 118.683 0.3 1 143 11 13 TYR N N 120.539 0.3 1 144 12 14 ILE H H 8.154 0.020 1 145 12 14 ILE HA H 3.096 0.020 1 146 12 14 ILE HB H 1.402 0.020 1 147 12 14 ILE HG12 H 1.641 0.020 2 148 12 14 ILE HG13 H 0.403 0.020 2 149 12 14 ILE HG2 H 0.388 0.020 1 150 12 14 ILE HD1 H -0.487 0.020 1 151 12 14 ILE C C 177.015 0.3 1 152 12 14 ILE CA C 65.763 0.3 1 153 12 14 ILE CB C 37.552 0.3 1 154 12 14 ILE CG1 C 28.484 0.3 1 155 12 14 ILE CG2 C 14.457 0.3 1 156 12 14 ILE CD1 C 15.375 0.3 1 157 12 14 ILE N N 121.893 0.3 1 158 13 15 CYS H H 7.551 0.020 1 159 13 15 CYS HA H 3.887 0.020 1 160 13 15 CYS HB2 H 2.687 0.020 2 161 13 15 CYS HB3 H 2.606 0.020 2 162 13 15 CYS C C 178.288 0.3 1 163 13 15 CYS CA C 64.337 0.3 1 164 13 15 CYS CB C 27.005 0.3 1 165 13 15 CYS N N 113.894 0.3 1 166 14 16 ARG H H 7.991 0.020 1 167 14 16 ARG HA H 4.070 0.020 1 168 14 16 ARG HB2 H 1.759 0.020 2 169 14 16 ARG HB3 H 1.700 0.020 2 170 14 16 ARG HG2 H 1.622 0.020 2 171 14 16 ARG HG3 H 1.546 0.020 2 172 14 16 ARG HD2 H 3.124 0.020 1 173 14 16 ARG HD3 H 3.124 0.020 1 174 14 16 ARG HE H 7.224 0.020 1 175 14 16 ARG C C 177.127 0.3 1 176 14 16 ARG CA C 58.494 0.3 1 177 14 16 ARG CB C 30.422 0.3 1 178 14 16 ARG CG C 27.481 0.3 1 179 14 16 ARG CD C 43.555 0.3 1 180 14 16 ARG N N 119.228 0.3 1 181 14 16 ARG NE N 84.347 0.3 1 182 15 17 ASN H H 7.643 0.020 1 183 15 17 ASN HA H 4.969 0.020 1 184 15 17 ASN HB2 H 2.811 0.020 2 185 15 17 ASN HB3 H 2.042 0.020 2 186 15 17 ASN HD21 H 6.796 0.020 1 187 15 17 ASN HD22 H 6.165 0.020 1 188 15 17 ASN CA C 52.763 0.3 1 189 15 17 ASN CB C 38.585 0.3 1 190 15 17 ASN N N 117.367 0.3 1 191 15 17 ASN ND2 N 117.197 0.3 1 192 16 18 PHE H H 6.992 0.020 1 193 16 18 PHE HA H 4.216 0.020 1 194 16 18 PHE HB2 H 3.568 0.020 2 195 16 18 PHE HB3 H 2.892 0.020 2 196 16 18 PHE HD1 H 6.894 0.020 1 197 16 18 PHE HD2 H 6.894 0.020 1 198 16 18 PHE C C 178.084 0.3 1 199 16 18 PHE CA C 63.177 0.3 1 200 16 18 PHE CB C 40.589 0.3 1 201 16 18 PHE CD1 C 131.743 0.3 1 202 16 18 PHE CD2 C 131.743 0.3 1 203 16 18 PHE N N 122.356 0.3 1 204 17 19 SER H H 8.840 0.020 1 205 17 19 SER HA H 4.199 0.020 1 206 17 19 SER HB2 H 3.919 0.020 1 207 17 19 SER HB3 H 3.919 0.020 1 208 17 19 SER C C 176.726 0.3 1 209 17 19 SER CA C 62.052 0.3 1 210 17 19 SER CB C 62.552 0.3 1 211 17 19 SER N N 112.937 0.3 1 212 18 20 ASN H H 8.130 0.020 1 213 18 20 ASN HA H 4.358 0.020 1 214 18 20 ASN HB2 H 2.655 0.020 2 215 18 20 ASN HB3 H 2.380 0.020 2 216 18 20 ASN HD21 H 7.223 0.020 1 217 18 20 ASN HD22 H 6.969 0.020 1 218 18 20 ASN C C 175.967 0.3 1 219 18 20 ASN CA C 54.910 0.3 1 220 18 20 ASN CB C 37.828 0.3 1 221 18 20 ASN N N 118.809 0.3 1 222 18 20 ASN ND2 N 111.354 0.3 1 223 19 21 PHE H H 8.062 0.020 1 224 19 21 PHE HA H 4.285 0.020 1 225 19 21 PHE HB2 H 3.408 0.020 2 226 19 21 PHE HB3 H 2.702 0.020 2 227 19 21 PHE HD1 H 7.316 0.020 1 228 19 21 PHE HD2 H 7.316 0.020 1 229 19 21 PHE C C 175.370 0.3 1 230 19 21 PHE CA C 58.862 0.3 1 231 19 21 PHE CB C 39.878 0.3 1 232 19 21 PHE CD1 C 132.788 0.3 1 233 19 21 PHE CD2 C 132.788 0.3 1 234 19 21 PHE N N 115.750 0.3 1 235 20 22 CYS H H 6.850 0.020 1 236 20 22 CYS HA H 3.943 0.020 1 237 20 22 CYS HB2 H 2.834 0.020 2 238 20 22 CYS HB3 H 2.613 0.020 2 239 20 22 CYS C C 173.823 0.3 1 240 20 22 CYS CA C 61.788 0.3 1 241 20 22 CYS CB C 27.383 0.3 1 242 20 22 CYS N N 113.958 0.3 1 243 21 23 ASN H H 8.251 0.020 1 244 21 23 ASN HA H 4.744 0.020 1 245 21 23 ASN HB2 H 2.808 0.020 2 246 21 23 ASN HB3 H 2.511 0.020 2 247 21 23 ASN HD21 H 7.434 0.020 1 248 21 23 ASN HD22 H 6.710 0.020 1 249 21 23 ASN C C 175.299 0.3 1 250 21 23 ASN CA C 53.290 0.3 1 251 21 23 ASN CB C 38.313 0.3 1 252 21 23 ASN N N 116.691 0.3 1 253 21 23 ASN ND2 N 112.948 0.3 1 254 22 24 VAL H H 7.573 0.020 1 255 22 24 VAL HA H 3.550 0.020 1 256 22 24 VAL HB H 2.366 0.020 1 257 22 24 VAL HG1 H 1.055 0.020 2 258 22 24 VAL HG2 H 0.782 0.020 2 259 22 24 VAL C C 174.034 0.3 1 260 22 24 VAL CA C 63.937 0.3 1 261 22 24 VAL CB C 31.523 0.3 1 262 22 24 VAL CG1 C 23.615 0.3 1 263 22 24 VAL CG2 C 22.032 0.3 1 264 22 24 VAL N N 122.431 0.3 1 265 23 25 ASP H H 8.687 0.020 1 266 23 25 ASP HB2 H 3.059 0.020 2 267 23 25 ASP HB3 H 2.734 0.020 2 268 23 25 ASP CA C 52.186 0.3 1 269 23 25 ASP CB C 38.793 0.3 1 270 23 25 ASP N N 127.219 0.3 1 271 24 26 VAL H H 9.409 0.020 1 272 24 26 VAL HA H 3.293 0.020 1 273 24 26 VAL HB H 2.097 0.020 1 274 24 26 VAL HG1 H 0.856 0.020 2 275 24 26 VAL HG2 H 0.690 0.020 2 276 24 26 VAL C C 176.867 0.3 1 277 24 26 VAL CA C 67.163 0.3 1 278 24 26 VAL CB C 32.015 0.3 1 279 24 26 VAL CG1 C 23.958 0.3 1 280 24 26 VAL CG2 C 21.266 0.3 1 281 24 26 VAL N N 127.835 0.3 1 282 25 27 VAL H H 8.038 0.020 1 283 25 27 VAL HA H 3.519 0.020 1 284 25 27 VAL HB H 2.098 0.020 1 285 25 27 VAL HG1 H 1.005 0.020 2 286 25 27 VAL HG2 H 0.930 0.020 2 287 25 27 VAL C C 178.006 0.3 1 288 25 27 VAL CA C 66.688 0.3 1 289 25 27 VAL CB C 31.532 0.3 1 290 25 27 VAL CG1 C 22.244 0.3 1 291 25 27 VAL CG2 C 21.689 0.3 1 292 25 27 VAL N N 114.324 0.3 1 293 26 28 GLU H H 7.220 0.020 1 294 26 28 GLU HA H 4.091 0.020 1 295 26 28 GLU HB2 H 2.257 0.020 2 296 26 28 GLU HB3 H 2.031 0.020 2 297 26 28 GLU HG2 H 2.559 0.020 1 298 26 28 GLU HG3 H 2.559 0.020 1 299 26 28 GLU C C 177.303 0.3 1 300 26 28 GLU CA C 57.432 0.3 1 301 26 28 GLU CB C 28.965 0.3 1 302 26 28 GLU CG C 33.528 0.3 1 303 26 28 GLU N N 117.009 0.3 1 304 27 29 ILE H H 7.647 0.020 1 305 27 29 ILE HA H 4.361 0.020 1 306 27 29 ILE HB H 1.787 0.020 1 307 27 29 ILE HG12 H 1.479 0.020 1 308 27 29 ILE HG13 H 1.479 0.020 1 309 27 29 ILE HG2 H 0.944 0.020 1 310 27 29 ILE HD1 H 0.797 0.020 1 311 27 29 ILE CA C 62.732 0.3 1 312 27 29 ILE CB C 39.591 0.3 1 313 27 29 ILE CG1 C 30.731 0.3 1 314 27 29 ILE CG2 C 17.065 0.3 1 315 27 29 ILE CD1 C 14.193 0.3 1 316 27 29 ILE N N 114.080 0.3 1 317 28 30 LEU H H 7.434 0.020 1 318 28 30 LEU HA H 3.937 0.020 1 319 28 30 LEU HB2 H 1.804 0.020 2 320 28 30 LEU HB3 H 1.354 0.020 2 321 28 30 LEU HG H 2.123 0.020 1 322 28 30 LEU HD1 H 0.753 0.020 2 323 28 30 LEU HD2 H 0.651 0.020 2 324 28 30 LEU C C 175.756 0.3 1 325 28 30 LEU CA C 59.967 0.3 1 326 28 30 LEU CB C 39.513 0.3 1 327 28 30 LEU CG C 26.081 0.3 1 328 28 30 LEU CD1 C 26.600 0.3 1 329 28 30 LEU CD2 C 23.948 0.3 1 330 28 30 LEU N N 121.867 0.3 1 331 29 31 PRO HA H 4.210 0.020 1 332 29 31 PRO HB2 H 2.084 0.020 2 333 29 31 PRO HB3 H 1.125 0.020 2 334 29 31 PRO HG2 H 1.750 0.020 2 335 29 31 PRO HG3 H 1.696 0.020 2 336 29 31 PRO HD2 H 3.461 0.020 2 337 29 31 PRO HD3 H 3.411 0.020 2 338 29 31 PRO CB C 31.310 0.3 1 339 29 31 PRO CG C 28.237 0.3 1 340 29 31 PRO CD C 51.015 0.3 1 341 30 32 TYR H H 7.628 0.020 1 342 30 32 TYR HA H 4.502 0.020 1 343 30 32 TYR HB2 H 3.459 0.020 2 344 30 32 TYR HB3 H 2.969 0.020 2 345 30 32 TYR HD1 H 7.173 0.020 1 346 30 32 TYR HD2 H 7.173 0.020 1 347 30 32 TYR HE1 H 6.779 0.020 1 348 30 32 TYR HE2 H 6.779 0.020 1 349 30 32 TYR C C 174.386 0.3 1 350 30 32 TYR CA C 57.694 0.3 1 351 30 32 TYR CB C 39.099 0.3 1 352 30 32 TYR CD1 C 133.116 0.3 1 353 30 32 TYR CD2 C 133.116 0.3 1 354 30 32 TYR CE1 C 118.676 0.3 1 355 30 32 TYR CE2 C 118.676 0.3 1 356 30 32 TYR N N 113.832 0.3 1 357 31 33 LEU H H 7.619 0.020 1 358 31 33 LEU HA H 4.877 0.020 1 359 31 33 LEU HB2 H 2.063 0.020 2 360 31 33 LEU HB3 H 1.198 0.020 2 361 31 33 LEU HG H 1.753 0.020 1 362 31 33 LEU HD1 H 0.940 0.020 2 363 31 33 LEU HD2 H 0.901 0.020 2 364 31 33 LEU C C 173.849 0.3 1 365 31 33 LEU CA C 51.692 0.3 1 366 31 33 LEU CB C 42.802 0.3 1 367 31 33 LEU CG C 25.203 0.3 1 368 31 33 LEU CD1 C 24.762 0.3 1 369 31 33 LEU CD2 C 28.548 0.3 1 370 31 33 LEU N N 118.331 0.3 1 371 32 34 PRO HA H 4.355 0.020 1 372 32 34 PRO HB2 H 2.116 0.020 2 373 32 34 PRO HB3 H 1.826 0.020 2 374 32 34 PRO HG2 H 1.929 0.020 2 375 32 34 PRO HG3 H 1.426 0.020 2 376 32 34 PRO HD2 H 3.417 0.020 2 377 32 34 PRO HD3 H 3.397 0.020 2 378 32 34 PRO CB C 31.410 0.3 1 379 32 34 PRO CG C 27.322 0.3 1 380 32 34 PRO CD C 51.208 0.3 1 381 33 35 CYS H H 6.414 0.020 1 382 33 35 CYS HA H 4.341 0.020 1 383 33 35 CYS HB2 H 3.116 0.020 2 384 33 35 CYS HB3 H 2.111 0.020 2 385 33 35 CYS C C 174.139 0.3 1 386 33 35 CYS CA C 56.212 0.3 1 387 33 35 CYS CB C 28.922 0.3 1 388 33 35 CYS N N 110.978 0.3 1 389 34 36 LEU H H 7.550 0.020 1 390 34 36 LEU HA H 4.606 0.020 1 391 34 36 LEU HB2 H 1.980 0.020 2 392 34 36 LEU HB3 H 1.241 0.020 2 393 34 36 LEU HG H 1.560 0.020 1 394 34 36 LEU HD1 H 0.718 0.020 2 395 34 36 LEU HD2 H 0.629 0.020 2 396 34 36 LEU C C 176.646 0.3 1 397 34 36 LEU CA C 53.891 0.3 1 398 34 36 LEU CB C 42.691 0.3 1 399 34 36 LEU CG C 27.061 0.3 1 400 34 36 LEU CD1 C 27.555 0.3 1 401 34 36 LEU CD2 C 23.343 0.3 1 402 34 36 LEU N N 123.111 0.3 1 403 35 37 THR H H 8.586 0.020 1 404 35 37 THR HA H 4.205 0.020 1 405 35 37 THR HB H 4.632 0.020 1 406 35 37 THR HG2 H 1.261 0.020 1 407 35 37 THR C C 175.324 0.3 1 408 35 37 THR CA C 61.200 0.3 1 409 35 37 THR CB C 71.318 0.3 1 410 35 37 THR CG2 C 21.894 0.3 1 411 35 37 THR N N 113.831 0.3 1 412 36 38 ALA H H 8.836 0.020 1 413 36 38 ALA HA H 3.924 0.020 1 414 36 38 ALA HB H 1.357 0.020 1 415 36 38 ALA C C 180.397 0.3 1 416 36 38 ALA CA C 55.920 0.3 1 417 36 38 ALA CB C 17.803 0.3 1 418 36 38 ALA N N 124.128 0.3 1 419 37 39 ARG H H 8.060 0.020 1 420 37 39 ARG HA H 3.986 0.020 1 421 37 39 ARG HB2 H 1.753 0.020 2 422 37 39 ARG HB3 H 1.655 0.020 2 423 37 39 ARG HG2 H 1.643 0.020 2 424 37 39 ARG HG3 H 1.539 0.020 2 425 37 39 ARG HD2 H 3.123 0.020 1 426 37 39 ARG HD3 H 3.123 0.020 1 427 37 39 ARG HE H 7.104 0.020 1 428 37 39 ARG C C 179.272 0.3 1 429 37 39 ARG CA C 59.232 0.3 1 430 37 39 ARG CB C 29.905 0.3 1 431 37 39 ARG CG C 27.342 0.3 1 432 37 39 ARG CD C 43.504 0.3 1 433 37 39 ARG N N 116.793 0.3 1 434 37 39 ARG NE N 84.501 0.3 1 435 38 40 ASP H H 7.782 0.020 1 436 38 40 ASP HA H 4.248 0.020 1 437 38 40 ASP HB2 H 3.021 0.020 2 438 38 40 ASP HB3 H 2.291 0.020 2 439 38 40 ASP C C 178.885 0.3 1 440 38 40 ASP CA C 57.187 0.3 1 441 38 40 ASP CB C 40.933 0.3 1 442 38 40 ASP N N 120.030 0.3 1 443 39 41 GLN H H 8.476 0.020 1 444 39 41 GLN HA H 3.665 0.020 1 445 39 41 GLN HB2 H 2.061 0.020 1 446 39 41 GLN HB3 H 2.061 0.020 1 447 39 41 GLN HG2 H 2.471 0.020 2 448 39 41 GLN HG3 H 1.838 0.020 2 449 39 41 GLN HE21 H 6.661 0.020 1 450 39 41 GLN HE22 H 6.600 0.020 1 451 39 41 GLN C C 178.041 0.3 1 452 39 41 GLN CA C 60.601 0.3 1 453 39 41 GLN CB C 27.797 0.3 1 454 39 41 GLN CG C 34.695 0.3 1 455 39 41 GLN N N 118.223 0.3 1 456 39 41 GLN NE2 N 110.765 0.3 1 457 40 42 ASP H H 8.386 0.020 1 458 40 42 ASP HA H 4.253 0.020 1 459 40 42 ASP HB2 H 2.904 0.020 2 460 40 42 ASP HB3 H 2.829 0.020 2 461 40 42 ASP C C 178.639 0.3 1 462 40 42 ASP CA C 56.400 0.3 1 463 40 42 ASP CB C 38.028 0.3 1 464 40 42 ASP N N 117.908 0.3 1 465 41 43 ARG H H 8.130 0.020 1 466 41 43 ARG HA H 4.042 0.020 1 467 41 43 ARG HB2 H 1.877 0.020 1 468 41 43 ARG HB3 H 1.877 0.020 1 469 41 43 ARG HG2 H 1.655 0.020 2 470 41 43 ARG HG3 H 1.481 0.020 2 471 41 43 ARG HD2 H 3.123 0.020 1 472 41 43 ARG HD3 H 3.123 0.020 1 473 41 43 ARG HE H 7.212 0.020 1 474 41 43 ARG C C 179.795 0.3 1 475 41 43 ARG CA C 59.445 0.3 1 476 41 43 ARG CB C 30.258 0.3 1 477 41 43 ARG CG C 27.565 0.3 1 478 41 43 ARG CD C 43.462 0.3 1 479 41 43 ARG N N 120.990 0.3 1 480 41 43 ARG NE N 84.815 0.3 1 481 42 44 LEU H H 8.179 0.020 1 482 42 44 LEU HA H 3.935 0.020 1 483 42 44 LEU HB2 H 1.873 0.020 2 484 42 44 LEU HB3 H 0.956 0.020 2 485 42 44 LEU HG H 1.790 0.020 1 486 42 44 LEU HD1 H 0.680 0.020 2 487 42 44 LEU HD2 H 0.679 0.020 2 488 42 44 LEU C C 178.850 0.3 1 489 42 44 LEU CA C 58.267 0.3 1 490 42 44 LEU CB C 42.033 0.3 1 491 42 44 LEU CG C 27.550 0.3 1 492 42 44 LEU CD1 C 27.411 0.3 1 493 42 44 LEU CD2 C 23.593 0.3 1 494 42 44 LEU N N 121.219 0.3 1 495 43 45 ARG H H 8.296 0.020 1 496 43 45 ARG HA H 3.724 0.020 1 497 43 45 ARG HB2 H 1.789 0.020 1 498 43 45 ARG HB3 H 1.789 0.020 1 499 43 45 ARG HG2 H 1.731 0.020 2 500 43 45 ARG HG3 H 1.386 0.020 2 501 43 45 ARG HD2 H 3.219 0.020 2 502 43 45 ARG HD3 H 3.102 0.020 2 503 43 45 ARG HE H 7.340 0.020 1 504 43 45 ARG C C 179.099 0.3 1 505 43 45 ARG CA C 60.814 0.3 1 506 43 45 ARG CB C 30.179 0.3 1 507 43 45 ARG CG C 29.638 0.3 1 508 43 45 ARG CD C 43.316 0.3 1 509 43 45 ARG N N 119.310 0.3 1 510 43 45 ARG NE N 84.166 0.3 1 511 44 46 ALA H H 7.774 0.020 1 512 44 46 ALA HA H 4.103 0.020 1 513 44 46 ALA HB H 1.436 0.020 1 514 44 46 ALA C C 180.924 0.3 1 515 44 46 ALA CA C 55.225 0.3 1 516 44 46 ALA CB C 18.096 0.3 1 517 44 46 ALA N N 121.305 0.3 1 518 45 47 THR H H 8.167 0.020 1 519 45 47 THR HA H 3.879 0.020 1 520 45 47 THR HB H 4.200 0.020 1 521 45 47 THR HG2 H 1.099 0.020 1 522 45 47 THR CA C 66.327 0.3 1 523 45 47 THR CB C 68.809 0.3 1 524 45 47 THR CG2 C 21.499 0.3 1 525 45 47 THR N N 115.017 0.3 1 526 46 48 CYS H H 8.084 0.020 1 527 46 48 CYS HA H 4.019 0.020 1 528 46 48 CYS HB2 H 3.068 0.020 2 529 46 48 CYS HB3 H 2.834 0.020 2 530 46 48 CYS C C 178.077 0.3 1 531 46 48 CYS CA C 62.945 0.3 1 532 46 48 CYS CB C 26.139 0.3 1 533 46 48 CYS N N 123.609 0.3 1 534 47 49 THR H H 7.735 0.020 1 535 47 49 THR HA H 3.915 0.020 1 536 47 49 THR HB H 4.173 0.020 1 537 47 49 THR HG2 H 1.192 0.020 1 538 47 49 THR CA C 66.063 0.3 1 539 47 49 THR CB C 69.245 0.3 1 540 47 49 THR CG2 C 22.097 0.3 1 541 47 49 THR N N 115.520 0.3 1 542 48 50 LEU H H 7.464 0.020 1 543 48 50 LEU HA H 4.226 0.020 1 544 48 50 LEU HB2 H 1.679 0.020 2 545 48 50 LEU HB3 H 1.589 0.020 2 546 48 50 LEU HG H 1.590 0.020 1 547 48 50 LEU HD1 H 0.803 0.020 2 548 48 50 LEU HD2 H 0.821 0.020 2 549 48 50 LEU CA C 57.563 0.3 1 550 48 50 LEU CB C 43.625 0.3 1 551 48 50 LEU CG C 27.072 0.3 1 552 48 50 LEU CD1 C 23.828 0.3 1 553 48 50 LEU CD2 C 24.539 0.3 1 554 48 50 LEU N N 120.099 0.3 1 555 49 51 SER H H 8.781 0.020 1 556 49 51 SER HA H 4.661 0.020 1 557 49 51 SER HB2 H 3.980 0.020 2 558 49 51 SER HB3 H 3.731 0.020 2 559 49 51 SER C C 175.581 0.3 1 560 49 51 SER CA C 59.590 0.3 1 561 49 51 SER CB C 65.335 0.3 1 562 49 51 SER N N 111.979 0.3 1 563 50 52 GLY H H 7.955 0.020 1 564 50 52 GLY HA2 H 4.505 0.020 2 565 50 52 GLY HA3 H 4.041 0.020 2 566 50 52 GLY C C 175.123 0.3 1 567 50 52 GLY CA C 44.902 0.3 1 568 50 52 GLY N N 110.194 0.3 1 569 51 53 ASN H H 8.898 0.020 1 570 51 53 ASN HA H 4.250 0.020 1 571 51 53 ASN HB2 H 2.804 0.020 2 572 51 53 ASN HB3 H 2.640 0.020 2 573 51 53 ASN HD21 H 8.060 0.020 1 574 51 53 ASN HD22 H 7.876 0.020 1 575 51 53 ASN C C 176.403 0.3 1 576 51 53 ASN CA C 59.303 0.3 1 577 51 53 ASN CB C 41.599 0.3 1 578 51 53 ASN N N 121.050 0.3 1 579 51 53 ASN ND2 N 117.046 0.3 1 580 52 54 ARG H H 8.696 0.020 1 581 52 54 ARG HA H 4.038 0.020 1 582 52 54 ARG HB2 H 2.069 0.020 2 583 52 54 ARG HB3 H 1.843 0.020 2 584 52 54 ARG HG2 H 1.872 0.020 2 585 52 54 ARG HG3 H 1.808 0.020 2 586 52 54 ARG HD2 H 3.317 0.020 1 587 52 54 ARG HD3 H 3.317 0.020 1 588 52 54 ARG HE H 7.318 0.020 1 589 52 54 ARG C C 178.850 0.3 1 590 52 54 ARG CA C 61.064 0.3 1 591 52 54 ARG CB C 30.023 0.3 1 592 52 54 ARG CG C 28.291 0.3 1 593 52 54 ARG CD C 43.766 0.3 1 594 52 54 ARG N N 119.825 0.3 1 595 52 54 ARG NE N 84.966 0.3 1 596 53 55 ASP H H 9.036 0.020 1 597 53 55 ASP HA H 4.546 0.020 1 598 53 55 ASP HB2 H 2.743 0.020 2 599 53 55 ASP HB3 H 2.663 0.020 2 600 53 55 ASP C C 178.996 0.3 1 601 53 55 ASP CA C 56.079 0.3 1 602 53 55 ASP CB C 38.371 0.3 1 603 53 55 ASP N N 116.032 0.3 1 604 54 56 THR H H 7.782 0.020 1 605 54 56 THR HA H 3.746 0.020 1 606 54 56 THR HB H 4.156 0.020 1 607 54 56 THR HG2 H 1.215 0.020 1 608 54 56 THR CA C 67.885 0.3 1 609 54 56 THR CB C 66.953 0.3 1 610 54 56 THR CG2 C 23.891 0.3 1 611 54 56 THR N N 115.848 0.3 1 612 55 57 LEU H H 8.740 0.020 1 613 55 57 LEU HA H 3.554 0.020 1 614 55 57 LEU HB2 H 1.952 0.020 2 615 55 57 LEU HB3 H 1.493 0.020 2 616 55 57 LEU HG H 1.476 0.020 1 617 55 57 LEU HD1 H 0.679 0.020 2 618 55 57 LEU HD2 H 0.742 0.020 2 619 55 57 LEU C C 177.901 0.3 1 620 55 57 LEU CA C 58.453 0.3 1 621 55 57 LEU CB C 41.863 0.3 1 622 55 57 LEU CG C 26.634 0.3 1 623 55 57 LEU CD1 C 24.996 0.3 1 624 55 57 LEU CD2 C 25.573 0.3 1 625 55 57 LEU N N 125.987 0.3 1 626 56 58 TRP H H 7.642 0.020 1 627 56 58 TRP HA H 4.080 0.020 1 628 56 58 TRP HB2 H 3.139 0.020 2 629 56 58 TRP HB3 H 3.031 0.020 2 630 56 58 TRP HD1 H 6.739 0.020 1 631 56 58 TRP HE1 H 9.564 0.020 1 632 56 58 TRP HZ2 H 7.005 0.020 1 633 56 58 TRP HZ3 H 6.706 0.020 1 634 56 58 TRP HH2 H 6.928 0.020 1 635 56 58 TRP C C 179.588 0.3 1 636 56 58 TRP CA C 61.481 0.3 1 637 56 58 TRP CB C 29.192 0.3 1 638 56 58 TRP CD1 C 127.132 0.3 1 639 56 58 TRP CZ2 C 115.354 0.3 1 640 56 58 TRP CZ3 C 121.607 0.3 1 641 56 58 TRP CH2 C 124.491 0.3 1 642 56 58 TRP N N 116.672 0.3 1 643 56 58 TRP NE1 N 129.446 0.3 1 644 57 59 HIS H H 7.407 0.020 1 645 57 59 HIS HA H 4.276 0.020 1 646 57 59 HIS HB2 H 3.282 0.020 1 647 57 59 HIS HB3 H 3.282 0.020 1 648 57 59 HIS HD2 H 7.362 0.020 1 649 57 59 HIS C C 177.514 0.3 1 650 57 59 HIS CA C 58.952 0.3 1 651 57 59 HIS CB C 28.002 0.3 1 652 57 59 HIS CD2 C 120.490 0.3 1 653 57 59 HIS N N 115.754 0.3 1 654 58 60 LEU H H 8.996 0.020 1 655 58 60 LEU HA H 3.787 0.020 1 656 58 60 LEU HB2 H 1.956 0.020 2 657 58 60 LEU HB3 H 1.192 0.020 2 658 58 60 LEU HG H 1.134 0.020 1 659 58 60 LEU HD1 H 0.683 0.020 2 660 58 60 LEU HD2 H 0.574 0.020 2 661 58 60 LEU C C 178.115 0.3 1 662 58 60 LEU CA C 58.909 0.3 1 663 58 60 LEU CB C 40.815 0.3 1 664 58 60 LEU CG C 27.573 0.3 1 665 58 60 LEU CD1 C 25.207 0.3 1 666 58 60 LEU CD2 C 25.881 0.3 1 667 58 60 LEU N N 123.934 0.3 1 668 59 61 PHE H H 8.201 0.020 1 669 59 61 PHE HA H 3.935 0.020 1 670 59 61 PHE HB2 H 2.901 0.020 2 671 59 61 PHE HB3 H 2.811 0.020 2 672 59 61 PHE HD1 H 6.660 0.020 1 673 59 61 PHE HD2 H 6.660 0.020 1 674 59 61 PHE HE1 H 6.789 0.020 1 675 59 61 PHE HE2 H 6.789 0.020 1 676 59 61 PHE C C 176.987 0.3 1 677 59 61 PHE CA C 60.113 0.3 1 678 59 61 PHE CB C 36.960 0.3 1 679 59 61 PHE CD1 C 130.531 0.3 1 680 59 61 PHE CD2 C 130.531 0.3 1 681 59 61 PHE CE1 C 128.642 0.3 1 682 59 61 PHE CE2 C 128.642 0.3 1 683 59 61 PHE N N 117.721 0.3 1 684 60 62 ASN H H 7.666 0.020 1 685 60 62 ASN HA H 3.919 0.020 1 686 60 62 ASN HB2 H 2.523 0.020 2 687 60 62 ASN HB3 H 2.461 0.020 2 688 60 62 ASN HD21 H 7.220 0.020 1 689 60 62 ASN HD22 H 6.677 0.020 1 690 60 62 ASN C C 176.670 0.3 1 691 60 62 ASN CA C 56.756 0.3 1 692 60 62 ASN CB C 39.318 0.3 1 693 60 62 ASN N N 115.695 0.3 1 694 60 62 ASN ND2 N 111.618 0.3 1 695 61 63 THR H H 7.782 0.020 1 696 61 63 THR HA H 3.733 0.020 1 697 61 63 THR HB H 3.998 0.020 1 698 61 63 THR HG2 H 0.964 0.020 1 699 61 63 THR CA C 66.319 0.3 1 700 61 63 THR CB C 69.174 0.3 1 701 61 63 THR CG2 C 21.440 0.3 1 702 61 63 THR N N 115.110 0.3 1 703 62 64 LEU H H 8.362 0.020 1 704 62 64 LEU HA H 3.489 0.020 1 705 62 64 LEU HB2 H 1.194 0.020 2 706 62 64 LEU HB3 H 1.038 0.020 2 707 62 64 LEU HG H 1.517 0.020 1 708 62 64 LEU HD1 H 0.718 0.020 2 709 62 64 LEU HD2 H 0.664 0.020 2 710 62 64 LEU C C 176.600 0.3 1 711 62 64 LEU CA C 57.965 0.3 1 712 62 64 LEU CB C 42.335 0.3 1 713 62 64 LEU CG C 26.763 0.3 1 714 62 64 LEU CD1 C 25.051 0.3 1 715 62 64 LEU CD2 C 25.667 0.3 1 716 62 64 LEU N N 121.559 0.3 1 717 63 65 GLN H H 6.458 0.020 1 718 63 65 GLN HA H 2.077 0.020 1 719 63 65 GLN HB2 H 1.526 0.020 2 720 63 65 GLN HB3 H 0.417 0.020 2 721 63 65 GLN HG2 H 1.531 0.020 2 722 63 65 GLN HG3 H 0.681 0.020 2 723 63 65 GLN HE21 H 6.744 0.020 1 724 63 65 GLN HE22 H 6.108 0.020 1 725 63 65 GLN C C 175.194 0.3 1 726 63 65 GLN CA C 56.266 0.3 1 727 63 65 GLN CB C 25.694 0.3 1 728 63 65 GLN CG C 30.912 0.3 1 729 63 65 GLN N N 109.150 0.3 1 730 63 65 GLN NE2 N 109.699 0.3 1 731 64 66 ARG H H 6.596 0.020 1 732 64 66 ARG HA H 4.098 0.020 1 733 64 66 ARG HB2 H 1.917 0.020 2 734 64 66 ARG HB3 H 1.617 0.020 2 735 64 66 ARG HG2 H 1.562 0.020 2 736 64 66 ARG HG3 H 1.408 0.020 2 737 64 66 ARG HD2 H 3.064 0.020 1 738 64 66 ARG HD3 H 3.064 0.020 1 739 64 66 ARG HE H 6.885 0.020 1 740 64 66 ARG C C 176.459 0.3 1 741 64 66 ARG CA C 56.143 0.3 1 742 64 66 ARG CB C 30.584 0.3 1 743 64 66 ARG CG C 27.707 0.3 1 744 64 66 ARG CD C 43.506 0.3 1 745 64 66 ARG N N 116.029 0.3 1 746 64 66 ARG NE N 84.716 0.3 1 747 65 67 ARG H H 7.932 0.020 1 748 65 67 ARG HA H 4.834 0.020 1 749 65 67 ARG HB2 H 2.080 0.020 2 750 65 67 ARG HB3 H 1.796 0.020 2 751 65 67 ARG HG2 H 1.735 0.020 2 752 65 67 ARG HG3 H 1.456 0.020 2 753 65 67 ARG HD2 H 3.148 0.020 1 754 65 67 ARG HD3 H 3.148 0.020 1 755 65 67 ARG HE H 7.448 0.020 1 756 65 67 ARG C C 173.436 0.3 1 757 65 67 ARG CA C 51.545 0.3 1 758 65 67 ARG CB C 28.996 0.3 1 759 65 67 ARG CG C 26.532 0.3 1 760 65 67 ARG CD C 42.355 0.3 1 761 65 67 ARG N N 120.422 0.3 1 762 65 67 ARG NE N 84.291 0.3 1 763 66 68 PRO HA H 4.574 0.020 1 764 66 68 PRO HB2 H 2.340 0.020 2 765 66 68 PRO HB3 H 1.938 0.020 2 766 66 68 PRO HG2 H 2.155 0.020 2 767 66 68 PRO HG3 H 2.039 0.020 2 768 66 68 PRO HD2 H 3.986 0.020 2 769 66 68 PRO HD3 H 3.669 0.020 2 770 66 68 PRO CB C 32.059 0.3 1 771 66 68 PRO CG C 27.942 0.3 1 772 66 68 PRO CD C 50.947 0.3 1 773 67 69 GLY H H 9.198 0.020 1 774 67 69 GLY HA2 H 4.032 0.020 2 775 67 69 GLY HA3 H 3.754 0.020 2 776 67 69 GLY C C 177.057 0.3 1 777 67 69 GLY CA C 46.307 0.3 1 778 67 69 GLY N N 111.953 0.3 1 779 68 70 TRP H H 7.647 0.020 1 780 68 70 TRP HA H 4.342 0.020 1 781 68 70 TRP HB2 H 3.706 0.020 2 782 68 70 TRP HB3 H 3.074 0.020 2 783 68 70 TRP HD1 H 7.501 0.020 1 784 68 70 TRP HE1 H 10.261 0.020 1 785 68 70 TRP HE3 H 6.989 0.020 1 786 68 70 TRP HZ2 H 7.586 0.020 1 787 68 70 TRP HZ3 H 6.323 0.020 1 788 68 70 TRP HH2 H 6.577 0.020 1 789 68 70 TRP C C 177.690 0.3 1 790 68 70 TRP CA C 60.116 0.3 1 791 68 70 TRP CB C 29.190 0.3 1 792 68 70 TRP CD1 C 129.820 0.3 1 793 68 70 TRP CE3 C 120.456 0.3 1 794 68 70 TRP CZ2 C 115.707 0.3 1 795 68 70 TRP CZ3 C 120.244 0.3 1 796 68 70 TRP CH2 C 122.390 0.3 1 797 68 70 TRP N N 117.467 0.3 1 798 68 70 TRP NE1 N 130.192 0.3 1 799 69 71 VAL H H 6.666 0.020 1 800 69 71 VAL HA H 2.637 0.020 1 801 69 71 VAL HB H 0.694 0.020 1 802 69 71 VAL HG1 H -0.143 0.020 2 803 69 71 VAL HG2 H -0.849 0.020 2 804 69 71 VAL C C 177.993 0.3 1 805 69 71 VAL CA C 67.466 0.3 1 806 69 71 VAL CB C 30.026 0.3 1 807 69 71 VAL CG1 C 21.123 0.3 1 808 69 71 VAL CG2 C 20.884 0.3 1 809 69 71 VAL N N 121.482 0.3 1 810 70 72 GLU H H 7.410 0.020 1 811 70 72 GLU HA H 3.825 0.020 1 812 70 72 GLU HB2 H 1.789 0.020 2 813 70 72 GLU HB3 H 1.751 0.020 2 814 70 72 GLU HG2 H 2.286 0.020 2 815 70 72 GLU HG3 H 2.238 0.020 2 816 70 72 GLU C C 180.362 0.3 1 817 70 72 GLU CA C 59.221 0.3 1 818 70 72 GLU CB C 27.305 0.3 1 819 70 72 GLU CG C 33.209 0.3 1 820 70 72 GLU N N 116.350 0.3 1 821 71 73 TYR H H 7.159 0.020 1 822 71 73 TYR HA H 4.450 0.020 1 823 71 73 TYR HB2 H 3.300 0.020 2 824 71 73 TYR HB3 H 3.065 0.020 2 825 71 73 TYR HD1 H 7.269 0.020 1 826 71 73 TYR HD2 H 7.269 0.020 1 827 71 73 TYR HE1 H 6.844 0.020 1 828 71 73 TYR HE2 H 6.844 0.020 1 829 71 73 TYR C C 178.411 0.3 1 830 71 73 TYR CA C 61.602 0.3 1 831 71 73 TYR CB C 38.355 0.3 1 832 71 73 TYR CD1 C 133.261 0.3 1 833 71 73 TYR CD2 C 133.261 0.3 1 834 71 73 TYR CE1 C 119.002 0.3 1 835 71 73 TYR CE2 C 119.002 0.3 1 836 71 73 TYR N N 116.750 0.3 1 837 72 74 PHE H H 9.007 0.020 1 838 72 74 PHE HA H 4.502 0.020 1 839 72 74 PHE HB2 H 3.491 0.020 2 840 72 74 PHE HB3 H 3.350 0.020 2 841 72 74 PHE HD1 H 7.131 0.020 1 842 72 74 PHE HD2 H 7.131 0.020 1 843 72 74 PHE CA C 60.820 0.3 1 844 72 74 PHE CB C 40.049 0.3 1 845 72 74 PHE CD1 C 131.266 0.3 1 846 72 74 PHE CD2 C 131.266 0.3 1 847 72 74 PHE N N 121.610 0.3 1 848 73 75 ILE H H 8.644 0.020 1 849 73 75 ILE HA H 3.180 0.020 1 850 73 75 ILE HB H 1.617 0.020 1 851 73 75 ILE HG12 H 1.745 0.020 2 852 73 75 ILE HG13 H 0.774 0.020 2 853 73 75 ILE HG2 H 0.823 0.020 1 854 73 75 ILE HD1 H 0.587 0.020 1 855 73 75 ILE C C 177.620 0.3 1 856 73 75 ILE CA C 67.197 0.3 1 857 73 75 ILE CB C 39.023 0.3 1 858 73 75 ILE CG1 C 30.405 0.3 1 859 73 75 ILE CG2 C 17.608 0.3 1 860 73 75 ILE CD1 C 14.782 0.3 1 861 73 75 ILE N N 119.200 0.3 1 862 74 76 ALA H H 7.476 0.020 1 863 74 76 ALA HA H 3.954 0.020 1 864 74 76 ALA HB H 1.549 0.020 1 865 74 76 ALA C C 181.030 0.3 1 866 74 76 ALA CA C 55.411 0.3 1 867 74 76 ALA CB C 18.136 0.3 1 868 74 76 ALA N N 119.624 0.3 1 869 75 77 ALA H H 8.524 0.020 1 870 75 77 ALA HA H 3.838 0.020 1 871 75 77 ALA HB H 1.574 0.020 1 872 75 77 ALA C C 179.272 0.3 1 873 75 77 ALA CA C 55.102 0.3 1 874 75 77 ALA CB C 19.593 0.3 1 875 75 77 ALA N N 123.625 0.3 1 876 76 78 LEU H H 8.153 0.020 1 877 76 78 LEU HA H 3.672 0.020 1 878 76 78 LEU HB2 H 1.774 0.020 2 879 76 78 LEU HB3 H 1.285 0.020 2 880 76 78 LEU HG H 1.104 0.020 1 881 76 78 LEU HD1 H 0.689 0.020 2 882 76 78 LEU HD2 H 0.213 0.020 2 883 76 78 LEU C C 180.001 0.3 1 884 76 78 LEU CA C 58.256 0.3 1 885 76 78 LEU CB C 41.619 0.3 1 886 76 78 LEU CG C 26.103 0.3 1 887 76 78 LEU CD1 C 23.393 0.3 1 888 76 78 LEU CD2 C 25.646 0.3 1 889 76 78 LEU N N 118.114 0.3 1 890 77 79 ARG H H 7.945 0.020 1 891 77 79 ARG HA H 3.447 0.020 1 892 77 79 ARG HB2 H 1.685 0.020 2 893 77 79 ARG HB3 H 1.280 0.020 2 894 77 79 ARG HD2 H 3.128 0.020 2 895 77 79 ARG HD3 H 3.008 0.020 2 896 77 79 ARG HE H 7.067 0.020 1 897 77 79 ARG C C 180.889 0.3 1 898 77 79 ARG CA C 61.066 0.3 1 899 77 79 ARG CB C 29.197 0.3 1 900 77 79 ARG CD C 43.050 0.3 1 901 77 79 ARG N N 117.830 0.3 1 902 77 79 ARG NE N 84.170 0.3 1 903 78 80 GLY H H 8.269 0.020 1 904 78 80 GLY HA2 H 3.674 0.020 2 905 78 80 GLY HA3 H 3.191 0.020 2 906 78 80 GLY C C 174.807 0.3 1 907 78 80 GLY CA C 46.560 0.3 1 908 78 80 GLY N N 110.202 0.3 1 909 79 81 CYS H H 7.132 0.020 1 910 79 81 CYS HA H 4.389 0.020 1 911 79 81 CYS HB2 H 2.963 0.020 2 912 79 81 CYS HB3 H 2.687 0.020 2 913 79 81 CYS C C 173.025 0.3 1 914 79 81 CYS CA C 59.957 0.3 1 915 79 81 CYS CB C 27.805 0.3 1 916 79 81 CYS N N 115.567 0.3 1 917 80 82 GLU H H 7.772 0.020 1 918 80 82 GLU HA H 3.733 0.020 1 919 80 82 GLU HB2 H 2.329 0.020 1 920 80 82 GLU HB3 H 2.329 0.020 1 921 80 82 GLU HG2 H 2.375 0.020 2 922 80 82 GLU HG3 H 2.296 0.020 2 923 80 82 GLU C C 175.827 0.3 1 924 80 82 GLU CA C 57.467 0.3 1 925 80 82 GLU CB C 24.717 0.3 1 926 80 82 GLU CG C 33.172 0.3 1 927 80 82 GLU N N 111.759 0.3 1 928 81 83 LEU H H 8.167 0.020 1 929 81 83 LEU HA H 4.691 0.020 1 930 81 83 LEU HB2 H 1.624 0.020 2 931 81 83 LEU HB3 H 1.350 0.020 2 932 81 83 LEU HG H 1.465 0.020 1 933 81 83 LEU HD1 H 0.844 0.020 2 934 81 83 LEU HD2 H 0.762 0.020 2 935 81 83 LEU CA C 52.955 0.3 1 936 81 83 LEU CB C 39.391 0.3 1 937 81 83 LEU CG C 26.151 0.3 1 938 81 83 LEU CD1 C 27.372 0.3 1 939 81 83 LEU CD2 C 22.969 0.3 1 940 81 83 LEU N N 124.692 0.3 1 941 82 84 VAL H H 7.141 0.020 1 942 82 84 VAL HA H 3.177 0.020 1 943 82 84 VAL HB H 1.911 0.020 1 944 82 84 VAL HG1 H 0.871 0.020 2 945 82 84 VAL HG2 H 0.815 0.020 2 946 82 84 VAL CA C 66.710 0.3 1 947 82 84 VAL CB C 31.948 0.3 1 948 82 84 VAL CG1 C 22.187 0.3 1 949 82 84 VAL CG2 C 21.458 0.3 1 950 82 84 VAL N N 118.320 0.3 1 951 83 85 ASP H H 8.385 0.020 1 952 83 85 ASP HA H 4.332 0.020 1 953 83 85 ASP HB2 H 2.774 0.020 1 954 83 85 ASP HB3 H 2.774 0.020 1 955 83 85 ASP C C 178.674 0.3 1 956 83 85 ASP CA C 56.443 0.3 1 957 83 85 ASP CB C 36.829 0.3 1 958 83 85 ASP N N 118.733 0.3 1 959 84 86 LEU H H 7.770 0.020 1 960 84 86 LEU HA H 3.979 0.020 1 961 84 86 LEU HB2 H 1.593 0.020 2 962 84 86 LEU HB3 H 1.316 0.020 2 963 84 86 LEU HG H 1.447 0.020 1 964 84 86 LEU HD1 H 0.586 0.020 2 965 84 86 LEU HD2 H 0.325 0.020 2 966 84 86 LEU C C 178.796 0.3 1 967 84 86 LEU CA C 57.522 0.3 1 968 84 86 LEU CB C 42.495 0.3 1 969 84 86 LEU CG C 26.713 0.3 1 970 84 86 LEU CD1 C 24.956 0.3 1 971 84 86 LEU CD2 C 22.629 0.3 1 972 84 86 LEU N N 121.026 0.3 1 973 85 87 ALA H H 8.126 0.020 1 974 85 87 ALA HA H 3.661 0.020 1 975 85 87 ALA HB H 1.328 0.020 1 976 85 87 ALA C C 179.322 0.3 1 977 85 87 ALA CA C 55.841 0.3 1 978 85 87 ALA CB C 18.927 0.3 1 979 85 87 ALA N N 121.525 0.3 1 980 86 88 ASP H H 8.410 0.020 1 981 86 88 ASP HA H 4.273 0.020 1 982 86 88 ASP HB2 H 2.981 0.020 2 983 86 88 ASP HB3 H 2.850 0.020 2 984 86 88 ASP C C 178.463 0.3 1 985 86 88 ASP CA C 55.711 0.3 1 986 86 88 ASP CB C 37.162 0.3 1 987 86 88 ASP N N 115.349 0.3 1 988 87 89 GLU H H 8.012 0.020 1 989 87 89 GLU HA H 4.036 0.020 1 990 87 89 GLU HB2 H 2.310 0.020 2 991 87 89 GLU HB3 H 2.265 0.020 2 992 87 89 GLU HG2 H 2.579 0.020 2 993 87 89 GLU HG3 H 2.332 0.020 2 994 87 89 GLU C C 178.508 0.3 1 995 87 89 GLU CA C 59.354 0.3 1 996 87 89 GLU CB C 28.273 0.3 1 997 87 89 GLU CG C 33.407 0.3 1 998 87 89 GLU N N 122.529 0.3 1 999 88 90 VAL H H 8.291 0.020 1 1000 88 90 VAL HA H 3.330 0.020 1 1001 88 90 VAL HB H 2.002 0.020 1 1002 88 90 VAL HG1 H 1.251 0.020 2 1003 88 90 VAL HG2 H 0.806 0.020 2 1004 88 90 VAL C C 177.240 0.3 1 1005 88 90 VAL CA C 67.249 0.3 1 1006 88 90 VAL CB C 31.529 0.3 1 1007 88 90 VAL CG1 C 24.295 0.3 1 1008 88 90 VAL CG2 C 22.194 0.3 1 1009 88 90 VAL N N 119.148 0.3 1 1010 89 91 ALA H H 8.548 0.020 1 1011 89 91 ALA HA H 3.915 0.020 1 1012 89 91 ALA HB H 1.426 0.020 1 1013 89 91 ALA C C 180.186 0.3 1 1014 89 91 ALA CA C 56.059 0.3 1 1015 89 91 ALA CB C 18.235 0.3 1 1016 89 91 ALA N N 120.709 0.3 1 1017 90 92 SER H H 7.969 0.020 1 1018 90 92 SER HA H 4.047 0.020 1 1019 90 92 SER HB2 H 3.861 0.020 1 1020 90 92 SER HB3 H 3.861 0.020 1 1021 90 92 SER C C 177.564 0.3 1 1022 90 92 SER CA C 61.771 0.3 1 1023 90 92 SER CB C 62.907 0.3 1 1024 90 92 SER N N 113.035 0.3 1 1025 91 93 VAL H H 7.713 0.020 1 1026 91 93 VAL HA H 3.347 0.020 1 1027 91 93 VAL HB H 1.692 0.020 1 1028 91 93 VAL HG1 H 0.575 0.020 2 1029 91 93 VAL HG2 H 0.247 0.020 2 1030 91 93 VAL C C 178.428 0.3 1 1031 91 93 VAL CA C 66.129 0.3 1 1032 91 93 VAL CB C 31.771 0.3 1 1033 91 93 VAL CG1 C 21.010 0.3 1 1034 91 93 VAL CG2 C 21.369 0.3 1 1035 91 93 VAL N N 123.417 0.3 1 1036 92 94 TYR H H 8.395 0.020 1 1037 92 94 TYR HA H 4.191 0.020 1 1038 92 94 TYR HB2 H 3.032 0.020 2 1039 92 94 TYR HB3 H 2.778 0.020 2 1040 92 94 TYR HD1 H 6.872 0.020 1 1041 92 94 TYR HD2 H 6.872 0.020 1 1042 92 94 TYR HE1 H 6.507 0.020 1 1043 92 94 TYR HE2 H 6.507 0.020 1 1044 92 94 TYR CA C 60.994 0.3 1 1045 92 94 TYR CB C 38.985 0.3 1 1046 92 94 TYR CD1 C 133.198 0.3 1 1047 92 94 TYR CD2 C 133.198 0.3 1 1048 92 94 TYR CE1 C 118.377 0.3 1 1049 92 94 TYR CE2 C 118.377 0.3 1 1050 92 94 TYR N N 121.458 0.3 1 1051 93 95 GLN H H 8.167 0.020 1 1052 93 95 GLN HA H 3.711 0.020 1 1053 93 95 GLN HB2 H 2.009 0.020 1 1054 93 95 GLN HB3 H 2.009 0.020 1 1055 93 95 GLN HG2 H 2.341 0.020 1 1056 93 95 GLN HG3 H 2.341 0.020 1 1057 93 95 GLN HE21 H 7.312 0.020 1 1058 93 95 GLN HE22 H 6.733 0.020 1 1059 93 95 GLN CA C 58.094 0.3 1 1060 93 95 GLN CB C 28.298 0.3 1 1061 93 95 GLN CG C 34.164 0.3 1 1062 93 95 GLN N N 115.549 0.3 1 1063 93 95 GLN NE2 N 111.557 0.3 1 1064 94 96 SER H H 7.642 0.020 1 1065 94 96 SER HA H 4.096 0.020 1 1066 94 96 SER HB2 H 3.747 0.020 2 1067 94 96 SER HB3 H 3.673 0.020 2 1068 94 96 SER CA C 60.971 0.3 1 1069 94 96 SER CB C 62.635 0.3 1 1070 94 96 SER N N 115.923 0.3 1 1071 95 97 TYR H H 7.069 0.020 1 1072 95 97 TYR HA H 4.759 0.020 1 1073 95 97 TYR HB2 H 3.300 0.020 2 1074 95 97 TYR HB3 H 2.603 0.020 2 1075 95 97 TYR HD1 H 7.081 0.020 1 1076 95 97 TYR HD2 H 7.081 0.020 1 1077 95 97 TYR HE1 H 6.574 0.020 1 1078 95 97 TYR HE2 H 6.574 0.020 1 1079 95 97 TYR C C 175.334 0.3 1 1080 95 97 TYR CA C 57.698 0.3 1 1081 95 97 TYR CB C 39.319 0.3 1 1082 95 97 TYR CD1 C 133.294 0.3 1 1083 95 97 TYR CD2 C 133.294 0.3 1 1084 95 97 TYR CE1 C 118.728 0.3 1 1085 95 97 TYR CE2 C 118.728 0.3 1 1086 95 97 TYR N N 119.565 0.3 1 1087 96 98 GLN H H 7.409 0.020 1 1088 96 98 GLN HA H 4.365 0.020 1 1089 96 98 GLN HB2 H 1.914 0.020 2 1090 96 98 GLN HB3 H 1.777 0.020 2 1091 96 98 GLN HG2 H 2.098 0.020 1 1092 96 98 GLN HG3 H 2.098 0.020 1 1093 96 98 GLN HE21 H 6.153 0.020 1 1094 96 98 GLN HE22 H 6.039 0.020 1 1095 96 98 GLN C C 173.612 0.3 1 1096 96 98 GLN CA C 54.336 0.3 1 1097 96 98 GLN CB C 28.494 0.3 1 1098 96 98 GLN CG C 33.589 0.3 1 1099 96 98 GLN N N 119.872 0.3 1 1100 96 98 GLN NE2 N 110.481 0.3 1 1101 97 99 PRO HA H 4.318 0.020 1 1102 97 99 PRO HB2 H 2.143 0.020 2 1103 97 99 PRO HB3 H 1.802 0.020 2 1104 97 99 PRO HG2 H 1.923 0.020 2 1105 97 99 PRO HG3 H 1.816 0.020 2 1106 97 99 PRO HD2 H 3.660 0.020 2 1107 97 99 PRO HD3 H 3.540 0.020 2 1108 97 99 PRO CA C 63.014 0.3 1 1109 97 99 PRO CB C 32.098 0.3 1 1110 97 99 PRO CG C 27.544 0.3 1 1111 97 99 PRO CD C 50.768 0.3 1 1112 98 100 ARG H H 8.423 0.020 1 1113 98 100 ARG HA H 4.342 0.020 1 1114 98 100 ARG HB2 H 1.810 0.020 2 1115 98 100 ARG HB3 H 1.710 0.020 2 1116 98 100 ARG HG2 H 1.579 0.020 1 1117 98 100 ARG HG3 H 1.579 0.020 1 1118 98 100 ARG HD2 H 3.122 0.020 1 1119 98 100 ARG HD3 H 3.122 0.020 1 1120 98 100 ARG HE H 7.071 0.020 1 1121 98 100 ARG C C 176.848 0.3 1 1122 98 100 ARG CA C 56.221 0.3 1 1123 98 100 ARG CB C 31.087 0.3 1 1124 98 100 ARG CG C 27.308 0.3 1 1125 98 100 ARG CD C 43.470 0.3 1 1126 98 100 ARG N N 121.759 0.3 1 1127 98 100 ARG NE N 84.708 0.3 1 1128 99 101 THR H H 8.179 0.020 1 1129 99 101 THR HA H 4.323 0.020 1 1130 99 101 THR HB H 4.176 0.020 1 1131 99 101 THR HG2 H 1.135 0.020 1 1132 99 101 THR C C 174.350 0.3 1 1133 99 101 THR CA C 61.906 0.3 1 1134 99 101 THR CB C 70.180 0.3 1 1135 99 101 THR CG2 C 21.727 0.3 1 1136 99 101 THR N N 115.292 0.3 1 1137 100 102 SER H H 8.170 0.020 1 1138 100 102 SER HA H 4.375 0.020 1 1139 100 102 SER HB2 H 3.859 0.020 2 1140 100 102 SER HB3 H 3.794 0.020 2 1141 100 102 SER C C 177.022 0.3 1 1142 100 102 SER CA C 58.509 0.3 1 1143 100 102 SER CB C 64.332 0.3 1 1144 100 102 SER N N 119.949 0.3 1 stop_ save_