data_19006 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N backbone and side chain resonance assignment of the phosphorelay protein VanU from Vibrio anguillarum ; _BMRB_accession_number 19006 _BMRB_flat_file_name bmr19006.str _Entry_type original _Submission_date 2013-02-05 _Accession_date 2013-02-05 _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 Bobay Benjamin G. . 2 Thompson Richele J. . 3 Cavanagh John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 571 "13C chemical shifts" 461 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-05 update BMRB 'update entry citation' 2013-08-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Chemical shift assignments and secondary structure prediction of the phosphorelay protein VanU from Vibrio anguillarum.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23604692 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bobay Benjamin G. . 2 Thompson Richele J. . 3 Milton Debra L. . 4 Cavanagh John . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 8 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 177 _Page_last 179 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name VanU _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label VanU $VanU 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_VanU _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common VanU _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function phosphorelay stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; GSMELINKNKIAHLAQEIGE ENVPILLDIFLSELSAYTQK LADQNLPDKIEYLKDISHAL KSSAASFGADKLCAKAVDID SKGKANCIFDEAEEVAAMRA LIEETHRCYCHLMD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 MET 4 4 GLU 5 5 LEU 6 6 ILE 7 7 ASN 8 8 LYS 9 9 ASN 10 10 LYS 11 11 ILE 12 12 ALA 13 13 HIS 14 14 LEU 15 15 ALA 16 16 GLN 17 17 GLU 18 18 ILE 19 19 GLY 20 20 GLU 21 21 GLU 22 22 ASN 23 23 VAL 24 24 PRO 25 25 ILE 26 26 LEU 27 27 LEU 28 28 ASP 29 29 ILE 30 30 PHE 31 31 LEU 32 32 SER 33 33 GLU 34 34 LEU 35 35 SER 36 36 ALA 37 37 TYR 38 38 THR 39 39 GLN 40 40 LYS 41 41 LEU 42 42 ALA 43 43 ASP 44 44 GLN 45 45 ASN 46 46 LEU 47 47 PRO 48 48 ASP 49 49 LYS 50 50 ILE 51 51 GLU 52 52 TYR 53 53 LEU 54 54 LYS 55 55 ASP 56 56 ILE 57 57 SER 58 58 HIS 59 59 ALA 60 60 LEU 61 61 LYS 62 62 SER 63 63 SER 64 64 ALA 65 65 ALA 66 66 SER 67 67 PHE 68 68 GLY 69 69 ALA 70 70 ASP 71 71 LYS 72 72 LEU 73 73 CYS 74 74 ALA 75 75 LYS 76 76 ALA 77 77 VAL 78 78 ASP 79 79 ILE 80 80 ASP 81 81 SER 82 82 LYS 83 83 GLY 84 84 LYS 85 85 ALA 86 86 ASN 87 87 CYS 88 88 ILE 89 89 PHE 90 90 ASP 91 91 GLU 92 92 ALA 93 93 GLU 94 94 GLU 95 95 VAL 96 96 ALA 97 97 ALA 98 98 MET 99 99 ARG 100 100 ALA 101 101 LEU 102 102 ILE 103 103 GLU 104 104 GLU 105 105 THR 106 106 HIS 107 107 ARG 108 108 CYS 109 109 TYR 110 110 CYS 111 111 HIS 112 112 LEU 113 113 MET 114 114 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 EMBL CDQ49815 "phosphorelay protein LuxU [Vibrio anguillarum]" 98.25 112 100.00 100.00 1.43e-73 GB AAS98244 "phosphorelay protein [Vibrio anguillarum]" 98.25 112 100.00 100.00 1.43e-73 GB AEH33638 "LuxU [Vibrio anguillarum 775]" 98.25 112 100.00 100.00 1.43e-73 GB AGU58069 "phosphorelay protein luxU [Listonella anguillarum M3]" 98.25 112 100.00 100.00 1.43e-73 REF WP_010320685 "phosphorelay protein luxU [Vibrio ordalii]" 98.25 112 98.21 99.11 2.14e-72 REF WP_013857261 "MULTISPECIES: phosphorelay protein luxU [Vibrio]" 98.25 112 100.00 100.00 1.43e-73 REF WP_017048414 "phosphorelay protein luxU [Vibrio ordalii]" 98.25 112 99.11 100.00 2.97e-73 REF WP_047690702 "phosphorelay protein LuxU [Vibrio sp. ZOR0018]" 98.25 112 99.11 100.00 6.23e-73 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $VanU g-proteobacteria 55601 Bacteria . Vibrio anguillarum 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 $VanU 'recombinant technology' . Escherichia coli . pGEX-4T2 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $VanU . mM 0.5 1 '[U-100% 13C; U-100% 15N]' TRIS 25 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $VanU . mM 0.5 1 '[U-100% 13C; U-100% 15N]' TRIS 25 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . 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 Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(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_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.5 . 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' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name VanU _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 2 2 SER HA H 4.2800 0.02 1 2 2 2 SER HB2 H 3.6080 0.02 2 3 2 2 SER C C 173.5130 0.20 1 4 2 2 SER CA C 58.4630 0.20 1 5 2 2 SER CB C 64.0540 0.20 1 6 3 3 MET H H 8.5180 0.02 1 7 3 3 MET HA H 4.3550 0.02 1 8 3 3 MET HB2 H 1.6390 0.02 2 9 3 3 MET HB3 H 1.6900 0.02 2 10 3 3 MET HG2 H 2.6890 0.02 2 11 3 3 MET HG3 H 2.3010 0.02 2 12 3 3 MET C C 175.2230 0.20 1 13 3 3 MET CA C 54.9440 0.20 1 14 3 3 MET CB C 33.5000 0.20 1 15 3 3 MET CG C 32.3810 0.20 1 16 3 3 MET N N 121.9970 0.20 1 17 4 4 GLU H H 8.9170 0.02 1 18 4 4 GLU HA H 4.1040 0.02 1 19 4 4 GLU HB2 H 1.5700 0.02 2 20 4 4 GLU HB3 H 1.8870 0.02 2 21 4 4 GLU HG2 H 2.0350 0.02 2 22 4 4 GLU HG3 H 2.1380 0.02 2 23 4 4 GLU C C 176.0930 0.20 1 24 4 4 GLU CA C 56.0720 0.20 1 25 4 4 GLU CB C 30.9240 0.20 1 26 4 4 GLU CG C 36.5410 0.20 1 27 4 4 GLU N N 122.5010 0.20 1 28 5 5 LEU H H 8.6190 0.02 1 29 5 5 LEU HA H 4.0530 0.02 1 30 5 5 LEU HB2 H 1.6870 0.02 2 31 5 5 LEU HB3 H 1.5280 0.02 2 32 5 5 LEU HG H 1.3910 0.02 1 33 5 5 LEU HD1 H 0.7490 0.02 2 34 5 5 LEU HD2 H 0.5850 0.02 2 35 5 5 LEU C C 176.5510 0.20 1 36 5 5 LEU CA C 57.3600 0.20 1 37 5 5 LEU CB C 43.9130 0.20 1 38 5 5 LEU CG C 27.7580 0.20 1 39 5 5 LEU CD1 C 25.8810 0.20 2 40 5 5 LEU CD2 C 25.3500 0.20 2 41 5 5 LEU N N 122.6590 0.20 1 42 6 6 ILE H H 7.3630 0.02 1 43 6 6 ILE HA H 4.5890 0.02 1 44 6 6 ILE HB H 1.2830 0.02 1 45 6 6 ILE HG12 H 1.0700 0.02 2 46 6 6 ILE HG13 H 0.5090 0.02 2 47 6 6 ILE HG2 H 0.1600 0.02 1 48 6 6 ILE HD1 H -0.1510 0.02 1 49 6 6 ILE C C 172.8920 0.20 1 50 6 6 ILE CA C 59.1120 0.20 1 51 6 6 ILE CB C 41.0110 0.20 1 52 6 6 ILE CG1 C 27.6540 0.20 1 53 6 6 ILE CG2 C 15.1060 0.20 1 54 6 6 ILE CD1 C 13.7930 0.20 1 55 6 6 ILE N N 110.8730 0.20 1 56 7 7 ASN H H 9.1250 0.02 1 57 7 7 ASN HA H 4.6020 0.02 1 58 7 7 ASN HB3 H 2.2620 0.02 2 59 7 7 ASN C C 175.3860 0.20 1 60 7 7 ASN CA C 51.3520 0.20 1 61 7 7 ASN CB C 38.1040 0.20 1 62 7 7 ASN N N 126.3060 0.20 1 63 8 8 LYS H H 8.8480 0.02 1 64 8 8 LYS HA H 3.6180 0.02 1 65 8 8 LYS HB2 H 1.6710 0.02 2 66 8 8 LYS HB3 H 1.8260 0.02 2 67 8 8 LYS HG2 H 1.3770 0.02 2 68 8 8 LYS HG3 H 1.0530 0.02 2 69 8 8 LYS HD3 H 1.5060 0.02 2 70 8 8 LYS HE2 H 2.6150 0.02 2 71 8 8 LYS HE3 H 2.7980 0.02 2 72 8 8 LYS C C 178.4030 0.20 1 73 8 8 LYS CA C 59.5870 0.20 1 74 8 8 LYS CB C 31.8430 0.20 1 75 8 8 LYS CG C 26.1640 0.20 1 76 8 8 LYS CD C 29.0040 0.20 1 77 8 8 LYS CE C 41.9690 0.20 1 78 8 8 LYS N N 124.3440 0.20 1 79 9 9 ASN H H 8.3560 0.02 1 80 9 9 ASN HA H 4.2440 0.02 1 81 9 9 ASN HB2 H 2.7560 0.02 2 82 9 9 ASN HB3 H 2.5420 0.02 2 83 9 9 ASN C C 177.3430 0.20 1 84 9 9 ASN CA C 56.2300 0.20 1 85 9 9 ASN CB C 38.0760 0.20 1 86 9 9 ASN N N 119.1250 0.20 1 87 10 10 LYS H H 7.6110 0.02 1 88 10 10 LYS HA H 3.9210 0.02 1 89 10 10 LYS HB2 H 1.4170 0.02 2 90 10 10 LYS HB3 H 1.6420 0.02 2 91 10 10 LYS HG2 H 1.2400 0.02 2 92 10 10 LYS HG3 H 1.0980 0.02 2 93 10 10 LYS HD3 H 1.2500 0.02 2 94 10 10 LYS HE2 H 2.8770 0.02 2 95 10 10 LYS HE3 H 2.7460 0.02 2 96 10 10 LYS C C 178.6680 0.20 1 97 10 10 LYS CA C 58.5920 0.20 1 98 10 10 LYS CB C 32.4140 0.20 1 99 10 10 LYS CG C 25.3110 0.20 1 100 10 10 LYS CD C 29.2940 0.20 1 101 10 10 LYS CE C 42.1710 0.20 1 102 10 10 LYS N N 121.0820 0.20 1 103 11 11 ILE H H 7.4640 0.02 1 104 11 11 ILE HA H 3.5480 0.02 1 105 11 11 ILE HB H 1.9550 0.02 1 106 11 11 ILE HG12 H 1.4510 0.02 2 107 11 11 ILE HG13 H 1.7570 0.02 2 108 11 11 ILE HG2 H 1.1360 0.02 1 109 11 11 ILE HD1 H 0.7520 0.02 1 110 11 11 ILE C C 176.6040 0.20 1 111 11 11 ILE CA C 64.0960 0.20 1 112 11 11 ILE CB C 37.2270 0.20 1 113 11 11 ILE CG1 C 28.9420 0.20 1 114 11 11 ILE CG2 C 17.3180 0.20 1 115 11 11 ILE CD1 C 12.6980 0.20 1 116 11 11 ILE N N 119.8310 0.20 1 117 12 12 ALA H H 7.7980 0.02 1 118 12 12 ALA HA H 3.9210 0.02 1 119 12 12 ALA HB H 1.2800 0.02 1 120 12 12 ALA C C 179.9740 0.20 1 121 12 12 ALA CA C 55.0610 0.20 1 122 12 12 ALA CB C 17.7620 0.20 1 123 12 12 ALA N N 122.1920 0.20 1 124 13 13 HIS H H 7.8220 0.02 1 125 13 13 HIS HA H 4.3790 0.02 1 126 13 13 HIS HB2 H 3.1600 0.02 2 127 13 13 HIS HB3 H 3.0570 0.02 2 128 13 13 HIS C C 176.4250 0.20 1 129 13 13 HIS CA C 59.0340 0.20 1 130 13 13 HIS CB C 28.8240 0.20 1 131 13 13 HIS N N 117.4950 0.20 1 132 14 14 LEU H H 8.0850 0.02 1 133 14 14 LEU HA H 3.8150 0.02 1 134 14 14 LEU HB2 H 1.4940 0.02 2 135 14 14 LEU HB3 H 1.4130 0.02 2 136 14 14 LEU HG H 1.2500 0.02 1 137 14 14 LEU HD1 H 0.4420 0.02 2 138 14 14 LEU HD2 H 0.5610 0.02 2 139 14 14 LEU C C 177.8860 0.20 1 140 14 14 LEU CA C 58.0960 0.20 1 141 14 14 LEU CB C 41.8480 0.20 1 142 14 14 LEU CG C 26.4900 0.20 1 143 14 14 LEU CD1 C 25.2110 0.20 2 144 14 14 LEU CD2 C 23.3620 0.20 2 145 14 14 LEU N N 122.1890 0.20 1 146 15 15 ALA H H 8.3330 0.02 1 147 15 15 ALA HA H 3.3640 0.02 1 148 15 15 ALA HB H 1.2330 0.02 1 149 15 15 ALA C C 179.3260 0.20 1 150 15 15 ALA CA C 55.2180 0.20 1 151 15 15 ALA CB C 18.4340 0.20 1 152 15 15 ALA N N 119.4710 0.20 1 153 16 16 GLN H H 7.5680 0.02 1 154 16 16 GLN HA H 3.7810 0.02 1 155 16 16 GLN HB2 H 1.7690 0.02 2 156 16 16 GLN HB3 H 1.8950 0.02 2 157 16 16 GLN HG2 H 2.0900 0.02 2 158 16 16 GLN HG3 H 2.1810 0.02 2 159 16 16 GLN C C 176.9520 0.20 1 160 16 16 GLN CA C 58.2400 0.20 1 161 16 16 GLN CB C 28.5060 0.20 1 162 16 16 GLN CG C 34.0380 0.20 1 163 16 16 GLN N N 115.7570 0.20 1 164 17 17 GLU H H 7.7480 0.02 1 165 17 17 GLU HA H 3.8770 0.02 1 166 17 17 GLU HB3 H 1.8280 0.02 2 167 17 17 GLU HG3 H 1.9630 0.02 2 168 17 17 GLU C C 178.1310 0.20 1 169 17 17 GLU CA C 58.9650 0.20 1 170 17 17 GLU CB C 30.7860 0.20 1 171 17 17 GLU CG C 36.0160 0.20 1 172 17 17 GLU N N 118.7240 0.20 1 173 18 18 ILE H H 8.2590 0.02 1 174 18 18 ILE HA H 4.2930 0.02 1 175 18 18 ILE HB H 1.8590 0.02 1 176 18 18 ILE HG12 H 0.5210 0.02 2 177 18 18 ILE HG13 H 0.5990 0.02 2 178 18 18 ILE HG2 H 0.5680 0.02 1 179 18 18 ILE HD1 H 0.4280 0.02 1 180 18 18 ILE C C 176.1310 0.20 1 181 18 18 ILE CA C 61.2150 0.20 1 182 18 18 ILE CB C 40.0710 0.20 1 183 18 18 ILE CG1 C 25.0350 0.20 1 184 18 18 ILE CG2 C 17.7950 0.20 1 185 18 18 ILE CD1 C 15.1180 0.20 1 186 18 18 ILE N N 109.5320 0.20 1 187 19 19 GLY H H 7.7620 0.02 1 188 19 19 GLY HA2 H 3.5470 0.02 2 189 19 19 GLY HA3 H 4.3340 0.02 2 190 19 19 GLY C C 175.0660 0.20 1 191 19 19 GLY CA C 45.1110 0.20 1 192 19 19 GLY N N 114.0620 0.20 1 193 20 20 GLU H H 8.9810 0.02 1 194 20 20 GLU HA H 3.6010 0.02 1 195 20 20 GLU HB2 H 1.4280 0.02 2 196 20 20 GLU HB3 H 1.8200 0.02 2 197 20 20 GLU HG3 H 2.0720 0.02 2 198 20 20 GLU C C 178.1980 0.20 1 199 20 20 GLU CA C 60.3780 0.20 1 200 20 20 GLU CB C 29.8230 0.20 1 201 20 20 GLU CG C 36.2070 0.20 1 202 20 20 GLU N N 126.3850 0.20 1 203 21 21 GLU H H 9.8030 0.02 1 204 21 21 GLU HA H 3.9580 0.02 1 205 21 21 GLU HB2 H 1.6370 0.02 2 206 21 21 GLU HB3 H 1.7900 0.02 2 207 21 21 GLU HG2 H 1.9870 0.02 2 208 21 21 GLU HG3 H 2.0920 0.02 2 209 21 21 GLU C C 176.5320 0.20 1 210 21 21 GLU CA C 58.2680 0.20 1 211 21 21 GLU CB C 28.5160 0.20 1 212 21 21 GLU CG C 35.7870 0.20 1 213 21 21 GLU N N 117.7210 0.20 1 214 22 22 ASN H H 7.7980 0.02 1 215 22 22 ASN HA H 4.7220 0.02 1 216 22 22 ASN HB2 H 2.3010 0.02 2 217 22 22 ASN HB3 H 2.7220 0.02 2 218 22 22 ASN HD21 H 6.9610 0.02 2 219 22 22 ASN HD22 H 7.8280 0.02 2 220 22 22 ASN C C 175.4270 0.20 1 221 22 22 ASN CA C 54.1000 0.20 1 222 22 22 ASN CB C 39.6550 0.20 1 223 22 22 ASN N N 115.5200 0.20 1 224 22 22 ASN ND2 N 114.5270 0.20 1 225 23 23 VAL H H 7.4470 0.02 1 226 23 23 VAL HA H 3.6390 0.02 1 227 23 23 VAL HB H 2.4190 0.02 1 228 23 23 VAL HG1 H 1.0620 0.02 2 229 23 23 VAL C C 173.5030 0.20 1 230 23 23 VAL CA C 68.4360 0.20 1 231 23 23 VAL CB C 29.9930 0.20 1 232 23 23 VAL N N 121.1730 0.20 1 233 24 24 PRO HA H 3.9720 0.02 1 234 24 24 PRO HB2 H 1.7370 0.02 2 235 24 24 PRO HB3 H 1.6290 0.02 2 236 24 24 PRO HG2 H 1.8240 0.02 2 237 24 24 PRO HG3 H 2.1410 0.02 2 238 24 24 PRO HD2 H 3.4780 0.02 2 239 24 24 PRO HD3 H 3.5720 0.02 2 240 24 24 PRO C C 177.6840 0.20 1 241 24 24 PRO CA C 66.3480 0.20 1 242 24 24 PRO CB C 31.2770 0.20 1 243 24 24 PRO CG C 28.4630 0.20 1 244 24 24 PRO CD C 50.2520 0.20 1 245 25 25 ILE H H 6.6950 0.02 1 246 25 25 ILE HA H 3.6370 0.02 1 247 25 25 ILE HB H 1.6710 0.02 1 248 25 25 ILE HG12 H 1.2740 0.02 2 249 25 25 ILE HG13 H 1.4170 0.02 2 250 25 25 ILE HD1 H 0.7690 0.02 1 251 25 25 ILE C C 177.9110 0.20 1 252 25 25 ILE CA C 63.8900 0.20 1 253 25 25 ILE CB C 38.0980 0.20 1 254 25 25 ILE CG1 C 28.5980 0.20 1 255 25 25 ILE CG2 C 17.1700 0.20 1 256 25 25 ILE CD1 C 12.7570 0.20 1 257 25 25 ILE N N 115.9450 0.20 1 258 26 26 LEU H H 7.5850 0.02 1 259 26 26 LEU HA H 3.6820 0.02 1 260 26 26 LEU HB3 H 1.9210 0.02 2 261 26 26 LEU HG H 1.6060 0.02 1 262 26 26 LEU HD1 H 0.6660 0.02 2 263 26 26 LEU HD2 H 0.7270 0.02 2 264 26 26 LEU C C 179.5730 0.20 1 265 26 26 LEU CA C 57.5300 0.20 1 266 26 26 LEU CB C 41.4140 0.20 1 267 26 26 LEU CG C 27.4370 0.20 1 268 26 26 LEU CD1 C 25.3730 0.20 2 269 26 26 LEU CD2 C 23.1370 0.20 2 270 26 26 LEU N N 119.7350 0.20 1 271 27 27 LEU H H 8.8900 0.02 1 272 27 27 LEU HA H 3.5000 0.02 1 273 27 27 LEU HB2 H 1.4830 0.02 2 274 27 27 LEU HB3 H 1.2880 0.02 2 275 27 27 LEU HG H 1.1540 0.02 1 276 27 27 LEU HD1 H 0.6240 0.02 2 277 27 27 LEU HD2 H 0.2660 0.02 2 278 27 27 LEU C C 177.3820 0.20 1 279 27 27 LEU CA C 57.6550 0.20 1 280 27 27 LEU CB C 41.6970 0.20 1 281 27 27 LEU CG C 26.9660 0.20 1 282 27 27 LEU CD1 C 24.9220 0.20 2 283 27 27 LEU CD2 C 26.0370 0.20 2 284 27 27 LEU N N 120.6790 0.20 1 285 28 28 ASP H H 7.8330 0.02 1 286 28 28 ASP HA H 4.1280 0.02 1 287 28 28 ASP HB2 H 2.4040 0.02 2 288 28 28 ASP HB3 H 2.5570 0.02 2 289 28 28 ASP C C 178.6450 0.20 1 290 28 28 ASP CA C 57.8590 0.20 1 291 28 28 ASP CB C 41.0580 0.20 1 292 28 28 ASP N N 118.7380 0.20 1 293 29 29 ILE H H 7.3140 0.02 1 294 29 29 ILE HA H 3.4720 0.02 1 295 29 29 ILE HB H 1.8310 0.02 1 296 29 29 ILE HG12 H 1.0470 0.02 2 297 29 29 ILE HG13 H 1.3930 0.02 2 298 29 29 ILE HG2 H 0.9200 0.02 1 299 29 29 ILE HD1 H 0.6850 0.02 1 300 29 29 ILE C C 177.8570 0.20 1 301 29 29 ILE CA C 65.1730 0.20 1 302 29 29 ILE CB C 38.1420 0.20 1 303 29 29 ILE CG1 C 28.8470 0.20 1 304 29 29 ILE CG2 C 17.0840 0.20 1 305 29 29 ILE CD1 C 13.3410 0.20 1 306 29 29 ILE N N 120.2740 0.20 1 307 30 30 PHE H H 7.7230 0.02 1 308 30 30 PHE HA H 4.3150 0.02 1 309 30 30 PHE HB2 H 2.2450 0.02 2 310 30 30 PHE HB3 H 2.3850 0.02 2 311 30 30 PHE C C 176.7770 0.20 1 312 30 30 PHE CA C 59.3810 0.20 1 313 30 30 PHE CB C 39.3710 0.20 1 314 30 30 PHE N N 122.6850 0.20 1 315 31 31 LEU H H 8.8790 0.02 1 316 31 31 LEU HA H 3.2550 0.02 1 317 31 31 LEU HB2 H 1.6240 0.02 2 318 31 31 LEU HB3 H 1.5130 0.02 2 319 31 31 LEU HG H 0.9790 0.02 1 320 31 31 LEU HD1 H 0.4870 0.02 2 321 31 31 LEU HD2 H 0.1690 0.02 2 322 31 31 LEU C C 179.1590 0.20 1 323 31 31 LEU CA C 58.2120 0.20 1 324 31 31 LEU CB C 40.7490 0.20 1 325 31 31 LEU CG C 26.7740 0.20 1 326 31 31 LEU CD1 C 25.6680 0.20 2 327 31 31 LEU CD2 C 23.3350 0.20 2 328 31 31 LEU N N 117.5640 0.20 1 329 32 32 SER H H 7.9990 0.02 1 330 32 32 SER HA H 3.8930 0.02 1 331 32 32 SER HB3 H 4.1610 0.02 2 332 32 32 SER C C 176.5090 0.20 1 333 32 32 SER CA C 61.8570 0.20 1 334 32 32 SER CB C 62.4140 0.20 1 335 32 32 SER N N 116.0720 0.20 1 336 33 33 GLU H H 7.9580 0.02 1 337 33 33 GLU HA H 3.4520 0.02 1 338 33 33 GLU HB2 H 1.4640 0.02 2 339 33 33 GLU HB3 H 1.7390 0.02 2 340 33 33 GLU HG2 H 1.9150 0.02 2 341 33 33 GLU HG3 H 2.0220 0.02 2 342 33 33 GLU C C 176.3750 0.20 1 343 33 33 GLU CA C 59.2660 0.20 1 344 33 33 GLU CB C 28.4210 0.20 1 345 33 33 GLU CG C 36.1540 0.20 1 346 33 33 GLU N N 126.3430 0.20 1 347 34 34 LEU H H 7.9940 0.02 1 348 34 34 LEU HA H 3.3980 0.02 1 349 34 34 LEU HB3 H 0.8830 0.02 2 350 34 34 LEU HG H 1.9790 0.02 1 351 34 34 LEU HD1 H 0.3020 0.02 2 352 34 34 LEU HD2 H -0.0780 0.02 2 353 34 34 LEU C C 179.4000 0.20 1 354 34 34 LEU CA C 58.0380 0.20 1 355 34 34 LEU CB C 40.5820 0.20 1 356 34 34 LEU CG C 25.5770 0.20 1 357 34 34 LEU CD1 C 24.8130 0.20 2 358 34 34 LEU CD2 C 22.1240 0.20 2 359 34 34 LEU N N 114.9050 0.20 1 360 35 35 SER H H 8.1620 0.02 1 361 35 35 SER HA H 3.8890 0.02 1 362 35 35 SER HB3 H 4.1500 0.02 2 363 35 35 SER C C 175.8010 0.20 1 364 35 35 SER CA C 61.3800 0.20 1 365 35 35 SER CB C 62.4240 0.20 1 366 35 35 SER N N 113.8680 0.20 1 367 36 36 ALA H H 9.2100 0.02 1 368 36 36 ALA HA H 4.0460 0.02 1 369 36 36 ALA HB H 1.1280 0.02 1 370 36 36 ALA C C 180.1450 0.20 1 371 36 36 ALA CA C 55.3140 0.20 1 372 36 36 ALA CB C 17.5150 0.20 1 373 36 36 ALA N N 122.6410 0.20 1 374 37 37 TYR H H 8.3460 0.02 1 375 37 37 TYR HA H 4.9800 0.02 1 376 37 37 TYR HB2 H 2.8800 0.02 2 377 37 37 TYR HB3 H 3.0450 0.02 2 378 37 37 TYR C C 178.9210 0.20 1 379 37 37 TYR CA C 57.1170 0.20 1 380 37 37 TYR CB C 37.7000 0.20 1 381 37 37 TYR N N 117.7180 0.20 1 382 38 38 THR H H 8.2540 0.02 1 383 38 38 THR HA H 4.0530 0.02 1 384 38 38 THR HB H 3.4970 0.02 1 385 38 38 THR HG2 H 0.9780 0.02 1 386 38 38 THR C C 175.3520 0.20 1 387 38 38 THR CA C 67.2830 0.20 1 388 38 38 THR CB C 68.4810 0.20 1 389 38 38 THR CG2 C 22.0540 0.20 1 390 38 38 THR N N 113.3670 0.20 1 391 39 39 GLN H H 7.6560 0.02 1 392 39 39 GLN HA H 3.7400 0.02 1 393 39 39 GLN HB3 H 2.1060 0.02 2 394 39 39 GLN HG3 H 2.2410 0.02 2 395 39 39 GLN C C 178.4280 0.20 1 396 39 39 GLN CA C 58.9090 0.20 1 397 39 39 GLN CB C 28.5650 0.20 1 398 39 39 GLN CG C 33.9890 0.20 1 399 39 39 GLN N N 119.5220 0.20 1 400 40 40 LYS H H 7.6940 0.02 1 401 40 40 LYS HA H 3.8550 0.02 1 402 40 40 LYS HB2 H 2.1630 0.02 2 403 40 40 LYS HB3 H 1.8680 0.02 2 404 40 40 LYS HG2 H 1.1070 0.02 2 405 40 40 LYS HG3 H 1.2460 0.02 2 406 40 40 LYS HD3 H 1.0540 0.02 2 407 40 40 LYS HE2 H 2.6900 0.02 2 408 40 40 LYS HE3 H 2.5430 0.02 2 409 40 40 LYS C C 178.0910 0.20 1 410 40 40 LYS CA C 59.1120 0.20 1 411 40 40 LYS CB C 31.5910 0.20 1 412 40 40 LYS CG C 25.4130 0.20 1 413 40 40 LYS CD C 28.5980 0.20 1 414 40 40 LYS CE C 42.3250 0.20 1 415 40 40 LYS N N 119.6410 0.20 1 416 41 41 LEU H H 8.3920 0.02 1 417 41 41 LEU HA H 3.7390 0.02 1 418 41 41 LEU HB2 H 2.0760 0.02 2 419 41 41 LEU HB3 H 2.2390 0.02 2 420 41 41 LEU HG H 1.8990 0.02 1 421 41 41 LEU HD1 H 0.7250 0.02 2 422 41 41 LEU HD2 H 0.5370 0.02 2 423 41 41 LEU C C 178.4280 0.20 1 424 41 41 LEU CA C 56.9260 0.20 1 425 41 41 LEU CB C 41.9130 0.20 1 426 41 41 LEU CG C 27.0440 0.20 1 427 41 41 LEU CD1 C 26.0090 0.20 2 428 41 41 LEU CD2 C 22.9750 0.20 2 429 41 41 LEU N N 114.7820 0.20 1 430 42 42 ALA H H 7.6840 0.02 1 431 42 42 ALA HA H 3.8830 0.02 1 432 42 42 ALA HB H 1.1510 0.02 1 433 42 42 ALA C C 176.3960 0.20 1 434 42 42 ALA CA C 52.6340 0.20 1 435 42 42 ALA CB C 18.9700 0.20 1 436 42 42 ALA N N 119.6160 0.20 1 437 43 43 ASP H H 7.3050 0.02 1 438 43 43 ASP HA H 4.2720 0.02 1 439 43 43 ASP HB2 H 2.3950 0.02 2 440 43 43 ASP HB3 H 3.0350 0.02 2 441 43 43 ASP C C 177.4310 0.20 1 442 43 43 ASP CA C 53.8170 0.20 1 443 43 43 ASP CB C 40.8910 0.20 1 444 43 43 ASP N N 118.9990 0.20 1 445 44 44 GLN H H 9.1780 0.02 1 446 44 44 GLN HA H 3.8660 0.02 1 447 44 44 GLN HB2 H 1.7870 0.02 2 448 44 44 GLN HB3 H 1.9050 0.02 2 449 44 44 GLN HG3 H 2.1950 0.02 2 450 44 44 GLN C C 176.0580 0.20 1 451 44 44 GLN CA C 57.8850 0.20 1 452 44 44 GLN CB C 28.5120 0.20 1 453 44 44 GLN CG C 33.6990 0.20 1 454 44 44 GLN N N 128.9410 0.20 1 455 45 45 ASN H H 8.7250 0.02 1 456 45 45 ASN HA H 4.4930 0.02 1 457 45 45 ASN HB2 H 2.6460 0.02 2 458 45 45 ASN HB3 H 2.4740 0.02 2 459 45 45 ASN C C 174.1130 0.20 1 460 45 45 ASN CA C 52.7280 0.20 1 461 45 45 ASN CB C 39.0370 0.20 1 462 45 45 ASN N N 116.4840 0.20 1 463 46 46 LEU H H 7.1140 0.02 1 464 46 46 LEU HA H 4.3650 0.02 1 465 46 46 LEU HB2 H 1.5010 0.02 2 466 46 46 LEU HB3 H 1.6360 0.02 2 467 46 46 LEU HD1 H 0.6350 0.02 2 468 46 46 LEU HD2 H 0.5410 0.02 2 469 46 46 LEU C C 174.1760 0.20 1 470 46 46 LEU CA C 53.8160 0.20 1 471 46 46 LEU CB C 43.1560 0.20 1 472 46 46 LEU N N 124.7950 0.20 1 473 47 47 PRO HA H 4.2010 0.02 1 474 47 47 PRO HB2 H 1.8130 0.02 2 475 47 47 PRO HB3 H 1.9940 0.02 2 476 47 47 PRO HG2 H 1.7860 0.02 2 477 47 47 PRO HG3 H 1.6910 0.02 2 478 47 47 PRO HD2 H 3.7540 0.02 2 479 47 47 PRO HD3 H 3.3480 0.02 2 480 47 47 PRO C C 175.6290 0.20 1 481 47 47 PRO CA C 62.9870 0.20 1 482 47 47 PRO CB C 32.4990 0.20 1 483 47 47 PRO CG C 27.0870 0.20 1 484 47 47 PRO CD C 51.5340 0.20 1 485 48 48 ASP H H 8.3840 0.02 1 486 48 48 ASP HA H 4.3080 0.02 1 487 48 48 ASP HB2 H 1.9880 0.02 2 488 48 48 ASP HB3 H 2.2610 0.02 2 489 48 48 ASP C C 176.3290 0.20 1 490 48 48 ASP CA C 54.2040 0.20 1 491 48 48 ASP CB C 40.1470 0.20 1 492 48 48 ASP N N 117.5490 0.20 1 493 49 49 LYS H H 8.5280 0.02 1 494 49 49 LYS HA H 3.5430 0.02 1 495 49 49 LYS HB2 H 1.5140 0.02 2 496 49 49 LYS HB3 H 1.4190 0.02 2 497 49 49 LYS HG3 H 1.3790 0.02 2 498 49 49 LYS HD2 H 1.4350 0.02 2 499 49 49 LYS HD3 H 1.1410 0.02 2 500 49 49 LYS HE2 H 2.4180 0.02 2 501 49 49 LYS HE3 H 2.8680 0.02 2 502 49 49 LYS C C 177.9270 0.20 1 503 49 49 LYS CA C 60.6470 0.20 1 504 49 49 LYS CB C 32.9170 0.20 1 505 49 49 LYS CG C 25.9740 0.20 1 506 49 49 LYS CD C 29.6400 0.20 1 507 49 49 LYS CE C 42.6830 0.20 1 508 49 49 LYS N N 119.8440 0.20 1 509 50 50 ILE H H 8.4090 0.02 1 510 50 50 ILE HA H 3.5190 0.02 1 511 50 50 ILE HB H 1.7570 0.02 1 512 50 50 ILE HG12 H 1.0230 0.02 2 513 50 50 ILE HG13 H 1.2230 0.02 2 514 50 50 ILE HG2 H 0.5200 0.02 1 515 50 50 ILE HD1 H 0.4100 0.02 1 516 50 50 ILE C C 176.7770 0.20 1 517 50 50 ILE CA C 63.0250 0.20 1 518 50 50 ILE CB C 36.3270 0.20 1 519 50 50 ILE CG1 C 28.6730 0.20 1 520 50 50 ILE CG2 C 18.0210 0.20 1 521 50 50 ILE CD1 C 11.9890 0.20 1 522 50 50 ILE N N 117.2070 0.20 1 523 51 51 GLU H H 7.6580 0.02 1 524 51 51 GLU HA H 3.9390 0.02 1 525 51 51 GLU HB3 H 1.7890 0.02 2 526 51 51 GLU HG3 H 2.0350 0.02 2 527 51 51 GLU C C 178.2300 0.20 1 528 51 51 GLU CA C 59.1120 0.20 1 529 51 51 GLU CB C 28.6920 0.20 1 530 51 51 GLU CG C 35.9740 0.20 1 531 51 51 GLU N N 120.6000 0.20 1 532 52 52 TYR H H 7.9810 0.02 1 533 52 52 TYR HA H 4.0010 0.02 1 534 52 52 TYR HB2 H 2.9600 0.02 2 535 52 52 TYR HB3 H 2.6710 0.02 2 536 52 52 TYR C C 176.6990 0.20 1 537 52 52 TYR CA C 62.3730 0.20 1 538 52 52 TYR CB C 38.2930 0.20 1 539 52 52 TYR N N 120.6260 0.20 1 540 53 53 LEU H H 8.5280 0.02 1 541 53 53 LEU HA H 3.5550 0.02 1 542 53 53 LEU HB2 H 1.5580 0.02 2 543 53 53 LEU HB3 H 1.3190 0.02 2 544 53 53 LEU HG H 1.4410 0.02 1 545 53 53 LEU HD1 H 0.5340 0.02 2 546 53 53 LEU HD2 H 0.1490 0.02 2 547 53 53 LEU C C 179.7980 0.20 1 548 53 53 LEU CA C 57.6990 0.20 1 549 53 53 LEU CB C 42.4750 0.20 1 550 53 53 LEU CG C 26.6230 0.20 1 551 53 53 LEU CD1 C 25.1870 0.20 2 552 53 53 LEU N N 118.2320 0.20 1 553 54 54 LYS H H 8.3150 0.02 1 554 54 54 LYS HA H 3.8600 0.02 1 555 54 54 LYS HB2 H 1.4310 0.02 2 556 54 54 LYS HB3 H 1.5850 0.02 2 557 54 54 LYS HG2 H 1.0390 0.02 2 558 54 54 LYS HD2 H 1.2130 0.02 2 559 54 54 LYS HE3 H 2.5580 0.02 2 560 54 54 LYS C C 178.4800 0.20 1 561 54 54 LYS CA C 60.8380 0.20 1 562 54 54 LYS CB C 31.9350 0.20 1 563 54 54 LYS CG C 25.6960 0.20 1 564 54 54 LYS CD C 29.9970 0.20 1 565 54 54 LYS CE C 41.5510 0.20 1 566 54 54 LYS N N 120.7530 0.20 1 567 55 55 ASP H H 8.2530 0.02 1 568 55 55 ASP HA H 4.1390 0.02 1 569 55 55 ASP HB2 H 2.5430 0.02 2 570 55 55 ASP HB3 H 2.3520 0.02 2 571 55 55 ASP C C 179.5900 0.20 1 572 55 55 ASP CA C 58.0380 0.20 1 573 55 55 ASP CB C 40.6500 0.20 1 574 55 55 ASP N N 123.4870 0.20 1 575 56 56 ILE H H 8.5930 0.02 1 576 56 56 ILE HA H 3.3880 0.02 1 577 56 56 ILE HB H 1.7370 0.02 1 578 56 56 ILE HG12 H 0.9750 0.02 2 579 56 56 ILE HG13 H 1.1730 0.02 2 580 56 56 ILE HG2 H 0.1320 0.02 1 581 56 56 ILE HD1 H -0.2300 0.02 1 582 56 56 ILE C C 177.9900 0.20 1 583 56 56 ILE CA C 64.9280 0.20 1 584 56 56 ILE CB C 36.7130 0.20 1 585 56 56 ILE CG1 C 25.7890 0.20 1 586 56 56 ILE CG2 C 18.1590 0.20 1 587 56 56 ILE CD1 C 14.6450 0.20 1 588 56 56 ILE N N 115.6200 0.20 1 589 57 57 SER H H 7.8990 0.02 1 590 57 57 SER HA H 3.7680 0.02 1 591 57 57 SER HB3 H 3.8860 0.02 2 592 57 57 SER C C 174.6750 0.20 1 593 57 57 SER CA C 63.9070 0.20 1 594 57 57 SER CB C 61.6400 0.20 1 595 57 57 SER N N 119.8750 0.20 1 596 58 58 HIS H H 7.8250 0.02 1 597 58 58 HIS HA H 3.7470 0.02 1 598 58 58 HIS HB2 H 3.0680 0.02 2 599 58 58 HIS HB3 H 3.2130 0.02 2 600 58 58 HIS C C 176.1020 0.20 1 601 58 58 HIS CA C 60.0060 0.20 1 602 58 58 HIS CB C 28.4630 0.20 1 603 58 58 HIS N N 120.3940 0.20 1 604 59 59 ALA H H 7.3160 0.02 1 605 59 59 ALA HA H 3.8990 0.02 1 606 59 59 ALA HB H 1.3750 0.02 1 607 59 59 ALA C C 180.6600 0.20 1 608 59 59 ALA CA C 55.2300 0.20 1 609 59 59 ALA CB C 18.6130 0.20 1 610 59 59 ALA N N 120.7320 0.20 1 611 60 60 LEU H H 9.0230 0.02 1 612 60 60 LEU HA H 4.4010 0.02 1 613 60 60 LEU HB2 H 1.9160 0.02 2 614 60 60 LEU HB3 H 1.6560 0.02 2 615 60 60 LEU HG H 0.8880 0.02 1 616 60 60 LEU HD1 H 0.4600 0.02 2 617 60 60 LEU HD2 H 0.2480 0.02 2 618 60 60 LEU C C 178.1200 0.20 1 619 60 60 LEU CA C 56.9420 0.20 1 620 60 60 LEU CB C 44.5660 0.20 1 621 60 60 LEU CG C 27.3610 0.20 1 622 60 60 LEU CD1 C 25.7680 0.20 2 623 60 60 LEU CD2 C 24.4470 0.20 2 624 60 60 LEU N N 119.7860 0.20 1 625 61 61 LYS H H 7.9170 0.02 1 626 61 61 LYS HA H 3.8990 0.02 1 627 61 61 LYS HB2 H 1.4260 0.02 2 628 61 61 LYS HB3 H 1.5580 0.02 2 629 61 61 LYS HG2 H 1.2510 0.02 2 630 61 61 LYS HG3 H 1.1620 0.02 2 631 61 61 LYS HD2 H 1.4380 0.02 2 632 61 61 LYS HD3 H 1.3680 0.02 2 633 61 61 LYS HE2 H 2.8870 0.02 2 634 61 61 LYS HE3 H 2.6090 0.02 2 635 61 61 LYS C C 176.1260 0.20 1 636 61 61 LYS CA C 59.5780 0.20 1 637 61 61 LYS CB C 31.7420 0.20 1 638 61 61 LYS CG C 23.9250 0.20 1 639 61 61 LYS CD C 30.2180 0.20 1 640 61 61 LYS CE C 41.7640 0.20 1 641 61 61 LYS N N 116.8650 0.20 1 642 62 62 SER H H 7.1570 0.02 1 643 62 62 SER HA H 4.3710 0.02 1 644 62 62 SER HB2 H 3.6060 0.02 2 645 62 62 SER HB3 H 3.8160 0.02 2 646 62 62 SER C C 175.9080 0.20 1 647 62 62 SER CA C 59.9810 0.20 1 648 62 62 SER CB C 62.6890 0.20 1 649 62 62 SER N N 110.3810 0.20 1 650 63 63 SER H H 8.5070 0.02 1 651 63 63 SER HA H 3.6290 0.02 1 652 63 63 SER HB3 H 3.5520 0.02 2 653 63 63 SER C C 175.9530 0.20 1 654 63 63 SER CA C 61.5670 0.20 1 655 63 63 SER CB C 62.8730 0.20 1 656 63 63 SER N N 119.6860 0.20 1 657 64 64 ALA H H 7.7060 0.02 1 658 64 64 ALA HA H 3.8110 0.02 1 659 64 64 ALA HB H 1.2090 0.02 1 660 64 64 ALA C C 180.2360 0.20 1 661 64 64 ALA CA C 55.3530 0.20 1 662 64 64 ALA CB C 18.1700 0.20 1 663 64 64 ALA N N 125.5370 0.20 1 664 65 65 ALA H H 8.3690 0.02 1 665 65 65 ALA HA H 4.0260 0.02 1 666 65 65 ALA HB H 1.3460 0.02 1 667 65 65 ALA C C 180.4470 0.20 1 668 65 65 ALA CA C 54.8060 0.20 1 669 65 65 ALA CB C 18.5480 0.20 1 670 65 65 ALA N N 120.6040 0.20 1 671 66 66 SER H H 7.6860 0.02 1 672 66 66 SER HA H 3.8380 0.02 1 673 66 66 SER HB3 H 3.7010 0.02 2 674 66 66 SER C C 173.7810 0.20 1 675 66 66 SER CA C 61.7780 0.20 1 676 66 66 SER CB C 62.6690 0.20 1 677 66 66 SER N N 114.5970 0.20 1 678 67 67 PHE H H 6.9270 0.02 1 679 67 67 PHE HA H 4.1480 0.02 1 680 67 67 PHE HB2 H 2.5340 0.02 2 681 67 67 PHE HB3 H 2.3390 0.02 2 682 67 67 PHE C C 175.7540 0.20 1 683 67 67 PHE CA C 58.1550 0.20 1 684 67 67 PHE CB C 39.2220 0.20 1 685 67 67 PHE N N 112.4460 0.20 1 686 68 68 GLY H H 7.5770 0.02 1 687 68 68 GLY HA2 H 3.9230 0.02 2 688 68 68 GLY HA3 H 3.6620 0.02 2 689 68 68 GLY C C 172.7480 0.20 1 690 68 68 GLY CA C 47.2590 0.20 1 691 68 68 GLY N N 107.7110 0.20 1 692 69 69 ALA H H 8.3710 0.02 1 693 69 69 ALA HA H 5.2650 0.02 1 694 69 69 ALA HB H 1.3800 0.02 1 695 69 69 ALA C C 177.1750 0.20 1 696 69 69 ALA CA C 50.0990 0.20 1 697 69 69 ALA CB C 16.1770 0.20 1 698 69 69 ALA N N 126.8160 0.20 1 699 70 70 ASP H H 7.4480 0.02 1 700 70 70 ASP HA H 4.2010 0.02 1 701 70 70 ASP HB2 H 3.2880 0.02 2 702 70 70 ASP HB3 H 2.8490 0.02 2 703 70 70 ASP C C 178.3330 0.20 1 704 70 70 ASP CA C 58.6610 0.20 1 705 70 70 ASP CB C 39.9930 0.20 1 706 70 70 ASP N N 122.5550 0.20 1 707 71 71 LYS H H 8.0710 0.02 1 708 71 71 LYS HA H 3.6900 0.02 1 709 71 71 LYS HB2 H 1.5700 0.02 2 710 71 71 LYS HB3 H 1.3620 0.02 2 711 71 71 LYS HG3 H 0.9030 0.02 2 712 71 71 LYS HD3 H 1.1380 0.02 2 713 71 71 LYS HE3 H 2.7060 0.02 2 714 71 71 LYS C C 178.4310 0.20 1 715 71 71 LYS CA C 60.7230 0.20 1 716 71 71 LYS CB C 32.8510 0.20 1 717 71 71 LYS CG C 26.2580 0.20 1 718 71 71 LYS CD C 29.8370 0.20 1 719 71 71 LYS CE C 41.9840 0.20 1 720 71 71 LYS N N 122.5750 0.20 1 721 72 72 LEU H H 8.7240 0.02 1 722 72 72 LEU HA H 3.9450 0.02 1 723 72 72 LEU HB2 H 0.9880 0.02 2 724 72 72 LEU HB3 H 1.2860 0.02 2 725 72 72 LEU HG H 1.8410 0.02 1 726 72 72 LEU HD1 H 0.8380 0.02 2 727 72 72 LEU HD2 H 0.7160 0.02 2 728 72 72 LEU C C 176.6320 0.20 1 729 72 72 LEU CA C 57.5890 0.20 1 730 72 72 LEU CB C 41.6280 0.20 1 731 72 72 LEU CG C 27.8200 0.20 1 732 72 72 LEU CD1 C 24.2240 0.20 2 733 72 72 LEU N N 121.5010 0.20 1 734 73 73 CYS H H 9.0540 0.02 1 735 73 73 CYS HA H 3.4330 0.02 1 736 73 73 CYS HB2 H 3.4330 0.02 2 737 73 73 CYS HB3 H 2.8170 0.02 2 738 73 73 CYS C C 175.0040 0.20 1 739 73 73 CYS CA C 63.3700 0.20 1 740 73 73 CYS CB C 26.8320 0.20 1 741 73 73 CYS N N 118.9170 0.20 1 742 74 74 ALA H H 8.1050 0.02 1 743 74 74 ALA HA H 3.8450 0.02 1 744 74 74 ALA HB H 1.2520 0.02 1 745 74 74 ALA C C 179.9710 0.20 1 746 74 74 ALA CA C 55.2320 0.20 1 747 74 74 ALA CB C 17.9720 0.20 1 748 74 74 ALA N N 118.2700 0.20 1 749 75 75 LYS H H 7.5640 0.02 1 750 75 75 LYS HA H 4.3250 0.02 1 751 75 75 LYS HB2 H 1.7210 0.02 2 752 75 75 LYS HB3 H 1.9970 0.02 2 753 75 75 LYS HG3 H 0.5890 0.02 2 754 75 75 LYS HD3 H 1.5000 0.02 2 755 75 75 LYS HE2 H 2.3210 0.02 2 756 75 75 LYS HE3 H 2.4450 0.02 2 757 75 75 LYS C C 176.7820 0.20 1 758 75 75 LYS CA C 57.6930 0.20 1 759 75 75 LYS CB C 31.4610 0.20 1 760 75 75 LYS CG C 24.5360 0.20 1 761 75 75 LYS CD C 28.3190 0.20 1 762 75 75 LYS CE C 42.0960 0.20 1 763 75 75 LYS N N 120.3590 0.20 1 764 76 76 ALA H H 8.3610 0.02 1 765 76 76 ALA HA H 4.0110 0.02 1 766 76 76 ALA HB H 1.3960 0.02 1 767 76 76 ALA C C 178.9410 0.20 1 768 76 76 ALA CA C 55.2380 0.20 1 769 76 76 ALA CB C 18.1880 0.20 1 770 76 76 ALA N N 122.4680 0.20 1 771 77 77 VAL H H 8.8230 0.02 1 772 77 77 VAL HA H 3.2240 0.02 1 773 77 77 VAL HB H 1.9380 0.02 1 774 77 77 VAL HG1 H 0.8660 0.02 2 775 77 77 VAL HG2 H 0.7320 0.02 2 776 77 77 VAL C C 177.9190 0.20 1 777 77 77 VAL CA C 66.8650 0.20 1 778 77 77 VAL CB C 31.9700 0.20 1 779 77 77 VAL CG1 C 24.4320 0.20 2 780 77 77 VAL CG2 C 20.9590 0.20 2 781 77 77 VAL N N 118.0550 0.20 1 782 78 78 ASP H H 7.8390 0.02 1 783 78 78 ASP HA H 3.9730 0.02 1 784 78 78 ASP HB2 H 2.6520 0.02 2 785 78 78 ASP HB3 H 2.9100 0.02 2 786 78 78 ASP C C 177.3930 0.20 1 787 78 78 ASP CA C 58.1150 0.20 1 788 78 78 ASP CB C 42.3520 0.20 1 789 78 78 ASP N N 121.7870 0.20 1 790 79 79 ILE H H 8.4160 0.02 1 791 79 79 ILE HA H 3.3380 0.02 1 792 79 79 ILE HB H 1.5460 0.02 1 793 79 79 ILE HG12 H 1.1290 0.02 2 794 79 79 ILE HG13 H 1.0140 0.02 2 795 79 79 ILE HG2 H 0.9830 0.02 1 796 79 79 ILE HD1 H 0.4440 0.02 1 797 79 79 ILE C C 177.5270 0.20 1 798 79 79 ILE CA C 64.5980 0.20 1 799 79 79 ILE CB C 36.5590 0.20 1 800 79 79 ILE CG1 C 28.8450 0.20 1 801 79 79 ILE CG2 C 17.3820 0.20 1 802 79 79 ILE CD1 C 12.0020 0.20 1 803 79 79 ILE N N 119.1120 0.20 1 804 80 80 ASP H H 8.6790 0.02 1 805 80 80 ASP HA H 4.2180 0.02 1 806 80 80 ASP HB2 H 2.2260 0.02 2 807 80 80 ASP HB3 H 2.5330 0.02 2 808 80 80 ASP C C 178.2400 0.20 1 809 80 80 ASP CA C 57.4630 0.20 1 810 80 80 ASP CB C 43.5880 0.20 1 811 80 80 ASP N N 119.5130 0.20 1 812 81 81 SER H H 8.5920 0.02 1 813 81 81 SER HA H 3.9380 0.02 1 814 81 81 SER HB3 H 3.8190 0.02 2 815 81 81 SER C C 176.9010 0.20 1 816 81 81 SER CA C 61.6860 0.20 1 817 81 81 SER CB C 63.0640 0.20 1 818 81 81 SER N N 114.1200 0.20 1 819 82 82 LYS H H 8.5310 0.02 1 820 82 82 LYS HA H 3.8000 0.02 1 821 82 82 LYS HB2 H 1.6030 0.02 2 822 82 82 LYS HB3 H 1.3880 0.02 2 823 82 82 LYS HG2 H 1.0240 0.02 2 824 82 82 LYS HG3 H 1.1710 0.02 2 825 82 82 LYS HD3 H 1.2230 0.02 2 826 82 82 LYS HE3 H 2.5770 0.02 2 827 82 82 LYS C C 178.9980 0.20 1 828 82 82 LYS CA C 59.7790 0.20 1 829 82 82 LYS CB C 33.3460 0.20 1 830 82 82 LYS CG C 26.5890 0.20 1 831 82 82 LYS CD C 29.4430 0.20 1 832 82 82 LYS CE C 41.9080 0.20 1 833 82 82 LYS N N 124.1060 0.20 1 834 83 83 GLY H H 9.0710 0.02 1 835 83 83 GLY HA2 H 3.6890 0.02 2 836 83 83 GLY HA3 H 3.8110 0.02 2 837 83 83 GLY C C 176.4560 0.20 1 838 83 83 GLY CA C 46.7840 0.20 1 839 83 83 GLY N N 107.7850 0.20 1 840 84 84 LYS H H 7.7420 0.02 1 841 84 84 LYS HA H 3.9290 0.02 1 842 84 84 LYS HB2 H 1.4230 0.02 2 843 84 84 LYS HB3 H 1.6390 0.02 2 844 84 84 LYS HG2 H 1.1110 0.02 2 845 84 84 LYS HG3 H 1.2620 0.02 2 846 84 84 LYS HD3 H 1.3950 0.02 2 847 84 84 LYS HE2 H 2.3810 0.02 2 848 84 84 LYS HE3 H 2.5450 0.02 2 849 84 84 LYS C C 176.4700 0.20 1 850 84 84 LYS CA C 58.3450 0.20 1 851 84 84 LYS CB C 32.5550 0.20 1 852 84 84 LYS CG C 25.6320 0.20 1 853 84 84 LYS CD C 29.0990 0.20 1 854 84 84 LYS CE C 42.2150 0.20 1 855 84 84 LYS N N 121.8240 0.20 1 856 85 85 ALA H H 7.4500 0.02 1 857 85 85 ALA HA H 4.1950 0.02 1 858 85 85 ALA HB H 0.6050 0.02 1 859 85 85 ALA C C 175.9340 0.20 1 860 85 85 ALA CA C 51.6310 0.20 1 861 85 85 ALA CB C 19.2910 0.20 1 862 85 85 ALA N N 120.3200 0.20 1 863 86 86 ASN H H 7.9220 0.02 1 864 86 86 ASN HA H 4.2060 0.02 1 865 86 86 ASN HB2 H 2.5680 0.02 2 866 86 86 ASN HB3 H 2.7730 0.02 2 867 86 86 ASN C C 174.1930 0.20 1 868 86 86 ASN CA C 54.2790 0.20 1 869 86 86 ASN CB C 37.1780 0.20 1 870 86 86 ASN N N 115.2300 0.20 1 871 87 87 CYS H H 7.9280 0.02 1 872 87 87 CYS HA H 4.2250 0.02 1 873 87 87 CYS HB2 H 2.5750 0.02 2 874 87 87 CYS HB3 H 2.9090 0.02 2 875 87 87 CYS C C 173.1040 0.20 1 876 87 87 CYS CA C 58.8140 0.20 1 877 87 87 CYS CB C 28.2970 0.20 1 878 87 87 CYS N N 115.6240 0.20 1 879 88 88 ILE H H 8.1290 0.02 1 880 88 88 ILE HA H 3.7980 0.02 1 881 88 88 ILE HB H 1.5460 0.02 1 882 88 88 ILE HG12 H 1.4420 0.02 2 883 88 88 ILE HG13 H 1.1390 0.02 2 884 88 88 ILE HG2 H 0.7880 0.02 1 885 88 88 ILE HD1 H 0.5500 0.02 1 886 88 88 ILE C C 175.0740 0.20 1 887 88 88 ILE CA C 61.0300 0.20 1 888 88 88 ILE CB C 37.4110 0.20 1 889 88 88 ILE CG1 C 27.6160 0.20 1 890 88 88 ILE CG2 C 17.3810 0.20 1 891 88 88 ILE CD1 C 12.6230 0.20 1 892 88 88 ILE N N 122.7140 0.20 1 893 89 89 PHE H H 8.3350 0.02 1 894 89 89 PHE HA H 4.4400 0.02 1 895 89 89 PHE HB2 H 2.6460 0.02 2 896 89 89 PHE HB3 H 2.8020 0.02 2 897 89 89 PHE C C 174.6500 0.20 1 898 89 89 PHE CA C 57.2710 0.20 1 899 89 89 PHE CB C 41.1690 0.20 1 900 89 89 PHE N N 125.5680 0.20 1 901 90 90 ASP H H 8.9750 0.02 1 902 90 90 ASP HA H 4.5290 0.02 1 903 90 90 ASP HB2 H 2.2640 0.02 2 904 90 90 ASP HB3 H 2.8320 0.02 2 905 90 90 ASP C C 174.8560 0.20 1 906 90 90 ASP CA C 53.3200 0.20 1 907 90 90 ASP CB C 40.7340 0.20 1 908 90 90 ASP N N 122.5010 0.20 1 909 91 91 GLU H H 8.5800 0.02 1 910 91 91 GLU HA H 3.3810 0.02 1 911 91 91 GLU HB3 H 1.8400 0.02 2 912 91 91 GLU HG2 H 1.9930 0.02 2 913 91 91 GLU HG3 H 1.7840 0.02 2 914 91 91 GLU C C 176.1180 0.20 1 915 91 91 GLU CA C 60.9540 0.20 1 916 91 91 GLU CB C 30.5790 0.20 1 917 91 91 GLU CG C 36.8060 0.20 1 918 91 91 GLU N N 125.0950 0.20 1 919 92 92 ALA H H 8.4240 0.02 1 920 92 92 ALA HA H 4.0590 0.02 1 921 92 92 ALA HB H 1.1320 0.02 1 922 92 92 ALA C C 180.7890 0.20 1 923 92 92 ALA CA C 55.3530 0.20 1 924 92 92 ALA CB C 18.3140 0.20 1 925 92 92 ALA N N 119.6420 0.20 1 926 93 93 GLU H H 8.0430 0.02 1 927 93 93 GLU HA H 3.8430 0.02 1 928 93 93 GLU HB2 H 1.6680 0.02 2 929 93 93 GLU HB3 H 1.7910 0.02 2 930 93 93 GLU HG2 H 2.1790 0.02 2 931 93 93 GLU HG3 H 2.0150 0.02 2 932 93 93 GLU C C 178.9750 0.20 1 933 93 93 GLU CA C 59.0520 0.20 1 934 93 93 GLU CB C 29.6910 0.20 1 935 93 93 GLU CG C 35.7520 0.20 1 936 93 93 GLU N N 118.8910 0.20 1 937 94 94 GLU H H 8.3270 0.02 1 938 94 94 GLU HA H 3.6250 0.02 1 939 94 94 GLU HB2 H 1.9680 0.02 2 940 94 94 GLU HB3 H 1.8000 0.02 2 941 94 94 GLU HG3 H 2.2620 0.02 2 942 94 94 GLU C C 179.2870 0.20 1 943 94 94 GLU CA C 58.3450 0.20 1 944 94 94 GLU CB C 29.1800 0.20 1 945 94 94 GLU CG C 34.6860 0.20 1 946 94 94 GLU N N 118.6410 0.20 1 947 95 95 VAL H H 8.5060 0.02 1 948 95 95 VAL HA H 3.2440 0.02 1 949 95 95 VAL HB H 1.9680 0.02 1 950 95 95 VAL HG1 H 0.7640 0.02 2 951 95 95 VAL HG2 H 0.7410 0.02 2 952 95 95 VAL C C 176.8350 0.20 1 953 95 95 VAL CA C 67.5270 0.20 1 954 95 95 VAL CB C 31.8760 0.20 1 955 95 95 VAL CG1 C 24.1620 0.20 2 956 95 95 VAL CG2 C 21.6910 0.20 2 957 95 95 VAL N N 119.2410 0.20 1 958 96 96 ALA H H 7.6050 0.02 1 959 96 96 ALA HA H 3.9350 0.02 1 960 96 96 ALA HB H 1.4450 0.02 1 961 96 96 ALA C C 179.1640 0.20 1 962 96 96 ALA CA C 54.9690 0.20 1 963 96 96 ALA CB C 17.2160 0.20 1 964 96 96 ALA N N 120.1200 0.20 1 965 97 97 ALA H H 6.5530 0.02 1 966 97 97 ALA HA H 3.9530 0.02 1 967 97 97 ALA HB H 1.2810 0.02 1 968 97 97 ALA C C 180.6630 0.20 1 969 97 97 ALA CA C 54.8540 0.20 1 970 97 97 ALA CB C 18.4910 0.20 1 971 97 97 ALA N N 118.6860 0.20 1 972 98 98 MET H H 8.4640 0.02 1 973 98 98 MET HA H 3.9910 0.02 1 974 98 98 MET HB2 H 1.7920 0.02 2 975 98 98 MET HB3 H 1.3860 0.02 2 976 98 98 MET HG2 H 1.9990 0.02 2 977 98 98 MET HG3 H 2.1840 0.02 2 978 98 98 MET C C 176.8880 0.20 1 979 98 98 MET CA C 58.0000 0.20 1 980 98 98 MET CB C 32.7680 0.20 1 981 98 98 MET CG C 31.7510 0.20 1 982 98 98 MET N N 118.3600 0.20 1 983 99 99 ARG H H 8.8130 0.02 1 984 99 99 ARG HA H 3.6290 0.02 1 985 99 99 ARG HB2 H 1.7320 0.02 2 986 99 99 ARG HB3 H 1.5660 0.02 2 987 99 99 ARG HG2 H 1.4220 0.02 2 988 99 99 ARG HG3 H 1.1130 0.02 2 989 99 99 ARG HD2 H 2.8000 0.02 2 990 99 99 ARG HD3 H 2.6650 0.02 2 991 99 99 ARG C C 177.2160 0.20 1 992 99 99 ARG CA C 60.7620 0.20 1 993 99 99 ARG CB C 30.2370 0.20 1 994 99 99 ARG CG C 27.8580 0.20 1 995 99 99 ARG CD C 43.6660 0.20 1 996 99 99 ARG N N 119.4440 0.20 1 997 100 100 ALA H H 7.9180 0.02 1 998 100 100 ALA HA H 4.0000 0.02 1 999 100 100 ALA HB H 1.2670 0.02 1 1000 100 100 ALA C C 179.5290 0.20 1 1001 100 100 ALA CA C 55.1230 0.20 1 1002 100 100 ALA CB C 18.1040 0.20 1 1003 100 100 ALA N N 118.9340 0.20 1 1004 101 101 LEU H H 7.7320 0.02 1 1005 101 101 LEU HA H 4.1600 0.02 1 1006 101 101 LEU HB3 H 1.3500 0.02 2 1007 101 101 LEU HG H 1.5270 0.02 1 1008 101 101 LEU HD1 H 0.6400 0.02 2 1009 101 101 LEU HD2 H 0.6800 0.02 2 1010 101 101 LEU C C 180.4040 0.20 1 1011 101 101 LEU CA C 57.2980 0.20 1 1012 101 101 LEU CB C 42.5870 0.20 1 1013 101 101 LEU CG C 27.5810 0.20 1 1014 101 101 LEU CD1 C 26.4790 0.20 2 1015 101 101 LEU CD2 C 23.7720 0.20 2 1016 101 101 LEU N N 119.1830 0.20 1 1017 102 102 ILE H H 8.9920 0.02 1 1018 102 102 ILE HA H 3.3180 0.02 1 1019 102 102 ILE HB H 1.8860 0.02 1 1020 102 102 ILE HG12 H 1.3050 0.02 2 1021 102 102 ILE HG13 H 1.6470 0.02 2 1022 102 102 ILE HG2 H 0.7730 0.02 1 1023 102 102 ILE HD1 H 0.6030 0.02 1 1024 102 102 ILE C C 176.8550 0.20 1 1025 102 102 ILE CA C 67.3600 0.20 1 1026 102 102 ILE CB C 37.9390 0.20 1 1027 102 102 ILE CG1 C 31.6710 0.20 1 1028 102 102 ILE CG2 C 20.1310 0.20 1 1029 102 102 ILE CD1 C 14.8070 0.20 1 1030 102 102 ILE N N 124.3140 0.20 1 1031 103 103 GLU H H 8.4640 0.02 1 1032 103 103 GLU HA H 3.6200 0.02 1 1033 103 103 GLU HB3 H 1.9680 0.02 2 1034 103 103 GLU HG3 H 2.3090 0.02 2 1035 103 103 GLU C C 179.2380 0.20 1 1036 103 103 GLU CA C 60.2790 0.20 1 1037 103 103 GLU CB C 29.2780 0.20 1 1038 103 103 GLU CG C 37.3350 0.20 1 1039 103 103 GLU N N 120.1040 0.20 1 1040 104 104 GLU H H 8.5330 0.02 1 1041 104 104 GLU HA H 3.8520 0.02 1 1042 104 104 GLU HB2 H 2.0210 0.02 2 1043 104 104 GLU HB3 H 1.8810 0.02 2 1044 104 104 GLU HG2 H 2.4220 0.02 2 1045 104 104 GLU HG3 H 2.1730 0.02 2 1046 104 104 GLU C C 176.8200 0.20 1 1047 104 104 GLU CA C 58.9560 0.20 1 1048 104 104 GLU CB C 30.9050 0.20 1 1049 104 104 GLU CG C 36.4790 0.20 1 1050 104 104 GLU N N 119.5030 0.20 1 1051 105 105 THR H H 8.6100 0.02 1 1052 105 105 THR HA H 4.1660 0.02 1 1053 105 105 THR HB H 3.6250 0.02 1 1054 105 105 THR HG2 H 1.0910 0.02 1 1055 105 105 THR C C 174.7780 0.20 1 1056 105 105 THR CA C 68.6810 0.20 1 1057 105 105 THR CB C 69.6440 0.20 1 1058 105 105 THR CG2 C 22.4090 0.20 1 1059 105 105 THR N N 121.9320 0.20 1 1060 106 106 HIS H H 9.1560 0.02 1 1061 106 106 HIS HA H 4.4330 0.02 1 1062 106 106 HIS HB2 H 2.7110 0.02 2 1063 106 106 HIS HB3 H 3.0880 0.02 2 1064 106 106 HIS C C 176.3780 0.20 1 1065 106 106 HIS CA C 61.5580 0.20 1 1066 106 106 HIS CB C 30.8570 0.20 1 1067 106 106 HIS N N 122.6930 0.20 1 1068 107 107 ARG H H 8.2580 0.02 1 1069 107 107 ARG HA H 3.7910 0.02 1 1070 107 107 ARG HB2 H 1.7540 0.02 2 1071 107 107 ARG HB3 H 1.5920 0.02 2 1072 107 107 ARG HG2 H 1.4320 0.02 2 1073 107 107 ARG HG3 H 1.6220 0.02 2 1074 107 107 ARG HD3 H 3.0440 0.02 2 1075 107 107 ARG C C 178.1550 0.20 1 1076 107 107 ARG CA C 60.0540 0.20 1 1077 107 107 ARG CB C 30.4500 0.20 1 1078 107 107 ARG CG C 27.5840 0.20 1 1079 107 107 ARG CD C 43.5610 0.20 1 1080 107 107 ARG N N 117.7120 0.20 1 1081 108 108 CYS H H 7.7910 0.02 1 1082 108 108 CYS HA H 4.2480 0.02 1 1083 108 108 CYS HB2 H 2.7920 0.02 2 1084 108 108 CYS HB3 H 2.6070 0.02 2 1085 108 108 CYS C C 177.2170 0.20 1 1086 108 108 CYS CA C 62.9970 0.20 1 1087 108 108 CYS CB C 26.9880 0.20 1 1088 108 108 CYS N N 116.4620 0.20 1 1089 109 109 TYR H H 8.4310 0.02 1 1090 109 109 TYR HA H 4.3860 0.02 1 1091 109 109 TYR HB2 H 2.5570 0.02 2 1092 109 109 TYR HB3 H 2.7330 0.02 2 1093 109 109 TYR C C 177.5910 0.20 1 1094 109 109 TYR CA C 62.4750 0.20 1 1095 109 109 TYR CB C 39.4460 0.20 1 1096 109 109 TYR N N 119.3050 0.20 1 1097 110 110 CYS H H 8.1680 0.02 1 1098 110 110 CYS HA H 3.8440 0.02 1 1099 110 110 CYS HB2 H 2.6400 0.02 2 1100 110 110 CYS HB3 H 2.3500 0.02 2 1101 110 110 CYS C C 175.3980 0.20 1 1102 110 110 CYS CA C 62.8490 0.20 1 1103 110 110 CYS CB C 26.5750 0.20 1 1104 110 110 CYS N N 117.3300 0.20 1 1105 111 111 HIS H H 7.5250 0.02 1 1106 111 111 HIS HA H 4.5130 0.02 1 1107 111 111 HIS HB2 H 2.7970 0.02 2 1108 111 111 HIS HB3 H 3.2400 0.02 2 1109 111 111 HIS C C 174.8650 0.20 1 1110 111 111 HIS CA C 56.1780 0.20 1 1111 111 111 HIS CB C 28.7300 0.20 1 1112 111 111 HIS N N 116.1480 0.20 1 1113 112 112 LEU H H 7.5120 0.02 1 1114 112 112 LEU HA H 3.3080 0.02 1 1115 112 112 LEU HB3 H 1.4760 0.02 2 1116 112 112 LEU HG H 0.6420 0.02 1 1117 112 112 LEU HD1 H 0.1770 0.02 2 1118 112 112 LEU HD2 H 0.4530 0.02 2 1119 112 112 LEU C C 177.0640 0.20 1 1120 112 112 LEU CA C 57.3870 0.20 1 1121 112 112 LEU CB C 42.8370 0.20 1 1122 112 112 LEU CG C 26.9970 0.20 1 1123 112 112 LEU CD1 C 24.4670 0.20 2 1124 112 112 LEU CD2 C 24.7670 0.20 2 1125 112 112 LEU N N 121.0710 0.20 1 1126 113 113 MET H H 8.0990 0.02 1 1127 113 113 MET HA H 4.3360 0.02 1 1128 113 113 MET HB2 H 2.0340 0.02 2 1129 113 113 MET HB3 H 1.7410 0.02 2 1130 113 113 MET HG2 H 2.1980 0.02 2 1131 113 113 MET HG3 H 2.3510 0.02 2 1132 113 113 MET C C 174.7680 0.20 1 1133 113 113 MET CA C 54.5320 0.20 1 1134 113 113 MET CB C 32.1640 0.20 1 1135 113 113 MET CG C 33.5440 0.20 1 1136 113 113 MET N N 115.4850 0.20 1 1137 114 114 ASP H H 7.4790 0.02 1 1138 114 114 ASP HA H 4.3180 0.02 1 1139 114 114 ASP HB3 H 2.6630 0.02 2 1140 114 114 ASP C C 180.6430 0.20 1 1141 114 114 ASP CA C 56.7320 0.20 1 1142 114 114 ASP CB C 41.7690 0.20 1 1143 114 114 ASP N N 126.0770 0.20 1 stop_ save_