data_17074 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; An arsenate reductase ; _BMRB_accession_number 17074 _BMRB_flat_file_name bmr17074.str _Entry_type original _Submission_date 2010-07-23 _Accession_date 2010-07-23 _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 Yu Caifang . . 2 Xia Bin . . 3 Jin Changwen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 697 "13C chemical shifts" 541 "15N chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-24 update BMRB 'update entry citation' 2010-10-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17076 'SynArsC in TRIS buffer' 17077 'Disulfide bound SynArsC' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C and (15)N resonance assignments of the arsenate reductase from Synechocystis sp. strain PCC 6803.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20960080 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yu Caifang . . 2 Xia Bin . . 3 Jin Changwen . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 85 _Page_last 87 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SynArsC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SynArsC $SynArsC stop_ _System_molecular_weight 14443.4 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SynArsC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SynArsC _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; GSHMKKVMFVCKRNSCRSQM AEGFAKTLGAGKIAVTSCGL ESSRVHPTAIAMMEEVGIDI SGQTSDPIENFNADDYDVVI SLCGCGVNLPPEWVTQEIFE DWQLEDPDGQSLEVFRTVRG QVKERVENLIAKIS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 0 HIS 4 1 MET 5 2 LYS 6 3 LYS 7 4 VAL 8 5 MET 9 6 PHE 10 7 VAL 11 8 CYS 12 9 LYS 13 10 ARG 14 11 ASN 15 12 SER 16 13 CYS 17 14 ARG 18 15 SER 19 16 GLN 20 17 MET 21 18 ALA 22 19 GLU 23 20 GLY 24 21 PHE 25 22 ALA 26 23 LYS 27 24 THR 28 25 LEU 29 26 GLY 30 27 ALA 31 28 GLY 32 29 LYS 33 30 ILE 34 31 ALA 35 32 VAL 36 33 THR 37 34 SER 38 35 CYS 39 36 GLY 40 37 LEU 41 38 GLU 42 39 SER 43 40 SER 44 41 ARG 45 42 VAL 46 43 HIS 47 44 PRO 48 45 THR 49 46 ALA 50 47 ILE 51 48 ALA 52 49 MET 53 50 MET 54 51 GLU 55 52 GLU 56 53 VAL 57 54 GLY 58 55 ILE 59 56 ASP 60 57 ILE 61 58 SER 62 59 GLY 63 60 GLN 64 61 THR 65 62 SER 66 63 ASP 67 64 PRO 68 65 ILE 69 66 GLU 70 67 ASN 71 68 PHE 72 69 ASN 73 70 ALA 74 71 ASP 75 72 ASP 76 73 TYR 77 74 ASP 78 75 VAL 79 76 VAL 80 77 ILE 81 78 SER 82 79 LEU 83 80 CYS 84 81 GLY 85 82 CYS 86 83 GLY 87 84 VAL 88 85 ASN 89 86 LEU 90 87 PRO 91 88 PRO 92 89 GLU 93 90 TRP 94 91 VAL 95 92 THR 96 93 GLN 97 94 GLU 98 95 ILE 99 96 PHE 100 97 GLU 101 98 ASP 102 99 TRP 103 100 GLN 104 101 LEU 105 102 GLU 106 103 ASP 107 104 PRO 108 105 ASP 109 106 GLY 110 107 GLN 111 108 SER 112 109 LEU 113 110 GLU 114 111 VAL 115 112 PHE 116 113 ARG 117 114 THR 118 115 VAL 119 116 ARG 120 117 GLY 121 118 GLN 122 119 VAL 123 120 LYS 124 121 GLU 125 122 ARG 126 123 VAL 127 124 GLU 128 125 ASN 129 126 LEU 130 127 ILE 131 128 ALA 132 129 LYS 133 130 ILE 134 131 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-28 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 17076 SynArsC 100.00 134 100.00 100.00 1.38e-93 BMRB 17077 SynArsC 100.00 134 97.76 97.76 1.08e-90 BMRB 25243 entity 97.76 131 97.71 97.71 6.95e-88 PDB 2L17 "An Arsenate Reductase In The Reduced State" 100.00 134 100.00 100.00 1.38e-93 PDB 2L18 "An Arsenate Reductase In The Phosphate Binding State" 100.00 134 100.00 100.00 1.38e-93 PDB 2L19 "An Arsenate Reductase In The Intermediate State" 100.00 134 97.76 97.76 1.08e-90 PDB 2MYN "An Arsenate Reductase In Reduced State" 100.00 134 100.00 100.00 1.38e-93 PDB 2MYP "An Arsenate Reductase In The Phosphate Binding State" 100.00 134 100.00 100.00 1.38e-93 PDB 2MYT "An Arsenate Reductase In The Intermediate State" 100.00 134 97.76 97.76 1.08e-90 PDB 2MYU "An Arsenate Reductase In Oxidized State" 97.76 131 97.71 97.71 6.95e-88 DBJ BAA18407 "arsenate reductase [Synechocystis sp. PCC 6803]" 97.76 131 100.00 100.00 6.33e-91 DBJ BAK50581 "arsenate reductase [Synechocystis sp. PCC 6803]" 97.76 131 100.00 100.00 6.33e-91 DBJ BAL29580 "arsenate reductase [Synechocystis sp. PCC 6803 substr. GT-I]" 97.76 131 100.00 100.00 6.33e-91 DBJ BAL32749 "arsenate reductase [Synechocystis sp. PCC 6803 substr. PCC-N]" 97.76 131 100.00 100.00 6.33e-91 DBJ BAL35918 "arsenate reductase [Synechocystis sp. PCC 6803 substr. PCC-P]" 97.76 131 100.00 100.00 6.33e-91 GB AGF52095 "arsenate reductase [Synechocystis sp. PCC 6803]" 97.76 131 100.00 100.00 6.33e-91 GB ALJ68053 "ArsC family transcriptional regulator [Synechocystis sp. PCC 6803]" 97.76 131 100.00 100.00 6.33e-91 REF WP_010873028 "arsenate reductase [Synechocystis sp. PCC 6803]" 97.76 131 100.00 100.00 6.33e-91 SP P74313 "RecName: Full=Glutaredoxin arsenate reductase; AltName: Full=Low molecular weight protein-tyrosine-phosphatase; AltName: Full=P" 97.76 131 100.00 100.00 6.33e-91 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SynArsC 'Synechocystis sp. PCC 6803' 1148 Bacteria . Synechocystis . 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 $SynArsC 'recombinant technology' . Escherichia coli BL21(DE3) pET28a(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SynArsC 1 mM [U-15N] DSS 0.01 % 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' DTT 40 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SynArsC 1 mM '[U-13C; U-15N]' DSS 0.01 % 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' DTT 40 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % '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 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'with cryo-probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_CCH-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _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' 0.15 . M pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D CCH-TOCSY' '3D CCH-COSY' '3D HCCH-COSY' 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 SynArsC _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 4 MET H H 8.310 0.03 1 2 1 4 MET HA H 4.408 0.03 1 3 1 4 MET HB2 H 1.795 0.03 2 4 1 4 MET HB3 H 1.925 0.03 2 5 1 4 MET HE H 1.957 0.03 1 6 1 4 MET HG2 H 2.291 0.03 2 7 1 4 MET HG3 H 2.354 0.03 2 8 1 4 MET C C 175.990 0.3 1 9 1 4 MET CA C 55.910 0.3 1 10 1 4 MET CB C 33.900 0.3 1 11 1 4 MET CE C 16.743 0.3 1 12 1 4 MET CG C 31.500 0.3 1 13 1 4 MET N N 123.560 0.3 1 14 2 5 LYS H H 8.400 0.03 1 15 2 5 LYS HA H 4.407 0.03 1 16 2 5 LYS HB2 H 1.555 0.03 2 17 2 5 LYS HB3 H 1.846 0.03 2 18 2 5 LYS HD2 H 1.563 0.03 2 19 2 5 LYS HD3 H 1.619 0.03 2 20 2 5 LYS HG2 H 1.488 0.03 2 21 2 5 LYS HG3 H 1.617 0.03 2 22 2 5 LYS C C 175.440 0.3 1 23 2 5 LYS CA C 56.300 0.3 1 24 2 5 LYS CB C 34.030 0.3 1 25 2 5 LYS CD C 29.220 0.3 1 26 2 5 LYS CG C 25.900 0.3 1 27 2 5 LYS N N 125.190 0.3 1 28 3 6 LYS H H 9.740 0.03 1 29 3 6 LYS HA H 5.075 0.03 1 30 3 6 LYS HB2 H 1.790 0.03 2 31 3 6 LYS HB3 H 1.844 0.03 2 32 3 6 LYS HD2 H 1.560 0.03 2 33 3 6 LYS HE2 H 2.802 0.03 2 34 3 6 LYS HG2 H 1.605 0.03 2 35 3 6 LYS HG3 H 1.340 0.03 2 36 3 6 LYS C C 176.410 0.3 1 37 3 6 LYS CA C 56.000 0.3 1 38 3 6 LYS CB C 33.920 0.3 1 39 3 6 LYS CD C 29.150 0.3 1 40 3 6 LYS CE C 41.950 0.3 1 41 3 6 LYS CG C 25.400 0.3 1 42 3 6 LYS N N 124.080 0.3 1 43 4 7 VAL H H 9.053 0.03 1 44 4 7 VAL HA H 4.926 0.03 1 45 4 7 VAL HB H 1.816 0.03 1 46 4 7 VAL HG1 H 0.686 0.03 2 47 4 7 VAL HG2 H 0.095 0.03 2 48 4 7 VAL C C 173.150 0.3 1 49 4 7 VAL CA C 60.360 0.3 1 50 4 7 VAL CB C 34.560 0.3 1 51 4 7 VAL CG1 C 21.100 0.3 1 52 4 7 VAL CG2 C 21.100 0.3 1 53 4 7 VAL N N 127.020 0.3 1 54 5 8 MET H H 8.768 0.03 1 55 5 8 MET HA H 4.926 0.03 1 56 5 8 MET HB2 H 0.958 0.03 2 57 5 8 MET HB3 H 1.648 0.03 2 58 5 8 MET HE H 0.616 0.03 1 59 5 8 MET HG2 H 1.593 0.03 2 60 5 8 MET C C 174.310 0.3 1 61 5 8 MET CA C 52.450 0.3 1 62 5 8 MET CB C 34.880 0.3 1 63 5 8 MET CE C 17.800 0.3 1 64 5 8 MET CG C 32.520 0.3 1 65 5 8 MET N N 126.590 0.3 1 66 6 9 PHE H H 8.149 0.03 1 67 6 9 PHE HA H 5.080 0.03 1 68 6 9 PHE HB2 H 2.511 0.03 2 69 6 9 PHE HB3 H 2.626 0.03 2 70 6 9 PHE HD1 H 6.767 0.03 3 71 6 9 PHE HE1 H 6.936 0.03 3 72 6 9 PHE HZ H 6.783 0.03 1 73 6 9 PHE C C 174.360 0.3 1 74 6 9 PHE CA C 56.620 0.3 1 75 6 9 PHE CB C 41.760 0.3 1 76 6 9 PHE CD1 C 131.620 0.3 3 77 6 9 PHE CE1 C 130.920 0.3 3 78 6 9 PHE CZ C 127.800 0.3 1 79 6 9 PHE N N 125.560 0.3 1 80 7 10 VAL H H 8.999 0.03 1 81 7 10 VAL HA H 5.168 0.03 1 82 7 10 VAL HB H 1.567 0.03 1 83 7 10 VAL HG1 H 0.267 0.03 2 84 7 10 VAL HG2 H 0.596 0.03 2 85 7 10 VAL C C 175.270 0.3 1 86 7 10 VAL CA C 59.630 0.3 1 87 7 10 VAL CB C 34.970 0.3 1 88 7 10 VAL CG1 C 20.976 0.3 1 89 7 10 VAL CG2 C 21.000 0.3 1 90 7 10 VAL N N 122.570 0.3 1 91 8 11 CYS H H 8.417 0.03 1 92 8 11 CYS HA H 5.400 0.03 1 93 8 11 CYS HB2 H 3.115 0.03 2 94 8 11 CYS HB3 H 3.349 0.03 2 95 8 11 CYS C C 174.440 0.3 1 96 8 11 CYS CA C 59.720 0.3 1 97 8 11 CYS CB C 30.560 0.3 1 98 8 11 CYS N N 123.690 0.3 1 99 9 12 LYS HA H 4.025 0.03 1 100 9 12 LYS HB2 H 1.994 0.03 2 101 9 12 LYS HB3 H 2.075 0.03 2 102 9 12 LYS HD2 H 1.745 0.03 2 103 9 12 LYS HD3 H 1.835 0.03 2 104 9 12 LYS HE2 H 3.029 0.03 2 105 9 12 LYS HG2 H 1.426 0.03 2 106 9 12 LYS HG3 H 1.732 0.03 2 107 9 12 LYS CA C 62.030 0.3 1 108 9 12 LYS CB C 33.010 0.3 1 109 9 12 LYS CD C 29.640 0.3 1 110 9 12 LYS CE C 41.900 0.3 1 111 9 12 LYS CG C 26.300 0.3 1 112 10 13 ARG H H 7.904 0.03 1 113 10 13 ARG HA H 5.145 0.03 1 114 10 13 ARG HB2 H 1.927 0.03 2 115 10 13 ARG HD2 H 3.280 0.03 2 116 10 13 ARG HG2 H 1.612 0.03 2 117 10 13 ARG C C 175.370 0.3 1 118 10 13 ARG CA C 55.540 0.3 1 119 10 13 ARG CB C 31.470 0.3 1 120 10 13 ARG CD C 43.600 0.3 1 121 10 13 ARG CG C 27.630 0.3 1 122 10 13 ARG N N 114.110 0.3 1 123 11 14 ASN H H 8.805 0.03 1 124 11 14 ASN HA H 4.203 0.03 1 125 11 14 ASN HB2 H 2.124 0.03 2 126 11 14 ASN HB3 H 2.956 0.03 2 127 11 14 ASN HD21 H 7.572 0.03 2 128 11 14 ASN HD22 H 7.832 0.03 2 129 11 14 ASN C C 174.810 0.3 1 130 11 14 ASN CA C 53.870 0.3 1 131 11 14 ASN CB C 39.150 0.3 1 132 11 14 ASN N N 122.780 0.3 1 133 11 14 ASN ND2 N 109.478 0.3 1 134 12 15 SER H H 8.620 0.03 1 135 12 15 SER HA H 5.278 0.03 1 136 12 15 SER HB2 H 4.151 0.03 2 137 12 15 SER HB3 H 4.014 0.03 2 138 12 15 SER C C 175.730 0.3 1 139 12 15 SER CA C 59.540 0.3 1 140 12 15 SER CB C 67.130 0.3 1 141 12 15 SER N N 116.910 0.3 1 142 13 16 CYS H H 10.293 0.03 1 143 13 16 CYS HA H 4.833 0.03 1 144 13 16 CYS HB2 H 3.000 0.03 2 145 13 16 CYS HB3 H 3.490 0.03 2 146 13 16 CYS C C 176.430 0.3 1 147 13 16 CYS CA C 60.540 0.3 1 148 13 16 CYS CB C 28.660 0.3 1 149 13 16 CYS N N 122.650 0.3 1 150 14 17 ARG HA H 3.765 0.03 1 151 14 17 ARG HB2 H 1.800 0.03 2 152 14 17 ARG HB3 H 2.480 0.03 2 153 14 17 ARG C C 178.680 0.3 1 154 14 17 ARG CA C 62.260 0.3 1 155 14 17 ARG CB C 30.920 0.3 1 156 15 18 SER H H 9.690 0.03 1 157 15 18 SER HA H 3.774 0.03 1 158 15 18 SER HB2 H 3.932 0.03 2 159 15 18 SER HB3 H 3.993 0.03 2 160 15 18 SER C C 175.960 0.3 1 161 15 18 SER CA C 61.990 0.3 1 162 15 18 SER CB C 63.440 0.3 1 163 15 18 SER N N 114.020 0.3 1 164 16 19 GLN H H 6.226 0.03 1 165 16 19 GLN HA H 4.051 0.03 1 166 16 19 GLN HB2 H 1.622 0.03 2 167 16 19 GLN HB3 H 1.990 0.03 2 168 16 19 GLN HE21 H 6.425 0.03 2 169 16 19 GLN HE22 H 6.305 0.03 2 170 16 19 GLN HG2 H 1.676 0.03 2 171 16 19 GLN HG3 H 2.209 0.03 2 172 16 19 GLN C C 179.820 0.3 1 173 16 19 GLN CA C 57.580 0.3 1 174 16 19 GLN CB C 26.590 0.3 1 175 16 19 GLN CG C 30.890 0.3 1 176 16 19 GLN N N 120.960 0.3 1 177 16 19 GLN NE2 N 107.972 0.3 1 178 17 20 MET H H 8.206 0.03 1 179 17 20 MET HA H 3.850 0.03 1 180 17 20 MET HB2 H 2.068 0.03 2 181 17 20 MET HB3 H 2.433 0.03 2 182 17 20 MET HE H 2.090 0.03 1 183 17 20 MET HG2 H 2.349 0.03 2 184 17 20 MET HG3 H 3.060 0.03 2 185 17 20 MET C C 177.050 0.3 1 186 17 20 MET CA C 60.310 0.3 1 187 17 20 MET CB C 33.560 0.3 1 188 17 20 MET CE C 17.215 0.3 1 189 17 20 MET CG C 33.180 0.3 1 190 17 20 MET N N 119.290 0.3 1 191 18 21 ALA H H 7.997 0.03 1 192 18 21 ALA HA H 3.599 0.03 1 193 18 21 ALA HB H 0.408 0.03 1 194 18 21 ALA C C 177.300 0.3 1 195 18 21 ALA CA C 55.850 0.3 1 196 18 21 ALA CB C 16.460 0.3 1 197 18 21 ALA N N 120.950 0.3 1 198 19 22 GLU H H 7.824 0.03 1 199 19 22 GLU HA H 3.730 0.03 1 200 19 22 GLU HB2 H 1.950 0.03 2 201 19 22 GLU HG2 H 2.066 0.03 2 202 19 22 GLU C C 177.610 0.3 1 203 19 22 GLU CA C 59.530 0.3 1 204 19 22 GLU CB C 29.180 0.3 1 205 19 22 GLU CG C 34.960 0.3 1 206 19 22 GLU N N 118.700 0.3 1 207 20 23 GLY H H 7.905 0.03 1 208 20 23 GLY HA2 H 3.237 0.03 2 209 20 23 GLY HA3 H 3.751 0.03 2 210 20 23 GLY C C 176.370 0.3 1 211 20 23 GLY CA C 48.090 0.3 1 212 20 23 GLY N N 105.840 0.3 1 213 21 24 PHE H H 8.465 0.03 1 214 21 24 PHE HA H 4.395 0.03 1 215 21 24 PHE HB2 H 2.866 0.03 2 216 21 24 PHE HB3 H 3.050 0.03 2 217 21 24 PHE HD1 H 7.112 0.03 3 218 21 24 PHE HE1 H 7.422 0.03 3 219 21 24 PHE C C 177.820 0.3 1 220 21 24 PHE CA C 62.560 0.3 1 221 21 24 PHE CB C 39.490 0.3 1 222 21 24 PHE CD1 C 131.592 0.3 3 223 21 24 PHE CE1 C 132.000 0.3 3 224 21 24 PHE N N 120.380 0.3 1 225 22 25 ALA H H 9.291 0.03 1 226 22 25 ALA HA H 3.926 0.03 1 227 22 25 ALA HB H 1.690 0.03 1 228 22 25 ALA C C 179.390 0.3 1 229 22 25 ALA CA C 55.970 0.3 1 230 22 25 ALA CB C 19.500 0.3 1 231 22 25 ALA N N 123.040 0.3 1 232 23 26 LYS H H 8.782 0.03 1 233 23 26 LYS HA H 4.218 0.03 1 234 23 26 LYS HB2 H 1.870 0.03 2 235 23 26 LYS HB3 H 2.066 0.03 2 236 23 26 LYS HD2 H 1.760 0.03 2 237 23 26 LYS HE2 H 3.031 0.03 2 238 23 26 LYS HG2 H 1.500 0.03 2 239 23 26 LYS HG3 H 1.765 0.03 2 240 23 26 LYS C C 177.860 0.3 1 241 23 26 LYS CA C 58.930 0.3 1 242 23 26 LYS CB C 32.080 0.3 1 243 23 26 LYS CD C 29.810 0.3 1 244 23 26 LYS CE C 42.310 0.3 1 245 23 26 LYS CG C 26.080 0.3 1 246 23 26 LYS N N 117.520 0.3 1 247 24 27 THR H H 7.226 0.03 1 248 24 27 THR HA H 4.248 0.03 1 249 24 27 THR HB H 4.256 0.03 1 250 24 27 THR HG2 H 1.366 0.03 1 251 24 27 THR C C 176.530 0.3 1 252 24 27 THR CA C 65.690 0.3 1 253 24 27 THR CB C 69.650 0.3 1 254 24 27 THR CG2 C 21.210 0.3 1 255 24 27 THR N N 114.740 0.3 1 256 25 28 LEU H H 8.778 0.03 1 257 25 28 LEU HA H 4.356 0.03 1 258 25 28 LEU HB2 H 1.610 0.03 2 259 25 28 LEU HB3 H 1.666 0.03 2 260 25 28 LEU HD1 H 0.932 0.03 2 261 25 28 LEU HD2 H 1.018 0.03 2 262 25 28 LEU HG H 2.000 0.03 1 263 25 28 LEU C C 178.520 0.3 1 264 25 28 LEU CA C 57.000 0.3 1 265 25 28 LEU CB C 42.260 0.3 1 266 25 28 LEU CD1 C 25.560 0.3 1 267 25 28 LEU CD2 C 22.590 0.3 1 268 25 28 LEU CG C 27.690 0.3 1 269 25 28 LEU N N 121.550 0.3 1 270 26 29 GLY H H 7.896 0.03 1 271 26 29 GLY HA2 H 3.665 0.03 2 272 26 29 GLY HA3 H 4.244 0.03 2 273 26 29 GLY C C 173.490 0.3 1 274 26 29 GLY CA C 45.130 0.3 1 275 26 29 GLY N N 106.230 0.3 1 276 27 30 ALA H H 6.984 0.03 1 277 27 30 ALA HA H 4.304 0.03 1 278 27 30 ALA HB H 1.569 0.03 1 279 27 30 ALA C C 178.620 0.3 1 280 27 30 ALA CA C 54.220 0.3 1 281 27 30 ALA CB C 18.110 0.3 1 282 27 30 ALA N N 124.150 0.3 1 283 28 31 GLY H H 9.200 0.03 1 284 28 31 GLY HA2 H 3.794 0.03 2 285 28 31 GLY HA3 H 4.293 0.03 2 286 28 31 GLY C C 174.120 0.3 1 287 28 31 GLY CA C 45.830 0.3 1 288 28 31 GLY N N 112.340 0.3 1 289 29 32 LYS H H 8.389 0.03 1 290 29 32 LYS HA H 4.588 0.03 1 291 29 32 LYS HB2 H 1.772 0.03 2 292 29 32 LYS HB3 H 1.969 0.03 2 293 29 32 LYS HD2 H 1.668 0.03 2 294 29 32 LYS HD3 H 1.751 0.03 2 295 29 32 LYS HE2 H 3.052 0.03 2 296 29 32 LYS HG2 H 1.462 0.03 2 297 29 32 LYS C C 175.940 0.3 1 298 29 32 LYS CA C 57.250 0.3 1 299 29 32 LYS CB C 35.360 0.3 1 300 29 32 LYS CD C 29.490 0.3 1 301 29 32 LYS CE C 42.420 0.3 1 302 29 32 LYS CG C 25.270 0.3 1 303 29 32 LYS N N 118.850 0.3 1 304 30 33 ILE H H 7.616 0.03 1 305 30 33 ILE HA H 5.074 0.03 1 306 30 33 ILE HB H 1.782 0.03 1 307 30 33 ILE HD1 H 0.776 0.03 1 308 30 33 ILE HG12 H 1.119 0.03 1 309 30 33 ILE HG13 H 1.344 0.03 1 310 30 33 ILE HG2 H 0.876 0.03 1 311 30 33 ILE C C 173.550 0.3 1 312 30 33 ILE CA C 59.130 0.3 1 313 30 33 ILE CB C 42.560 0.3 1 314 30 33 ILE CD1 C 13.870 0.3 1 315 30 33 ILE CG1 C 25.370 0.3 1 316 30 33 ILE CG2 C 19.060 0.3 1 317 30 33 ILE N N 111.450 0.3 1 318 31 34 ALA H H 8.821 0.03 1 319 31 34 ALA HA H 4.929 0.03 1 320 31 34 ALA HB H 1.400 0.03 1 321 31 34 ALA C C 177.090 0.3 1 322 31 34 ALA CA C 50.940 0.3 1 323 31 34 ALA CB C 20.870 0.3 1 324 31 34 ALA N N 127.530 0.3 1 325 32 35 VAL H H 8.912 0.03 1 326 32 35 VAL HA H 5.235 0.03 1 327 32 35 VAL HB H 2.008 0.03 1 328 32 35 VAL HG1 H 0.950 0.03 2 329 32 35 VAL HG2 H 1.154 0.03 2 330 32 35 VAL C C 174.460 0.3 1 331 32 35 VAL CA C 61.490 0.3 1 332 32 35 VAL CB C 34.990 0.3 1 333 32 35 VAL CG1 C 22.370 0.3 1 334 32 35 VAL CG2 C 22.770 0.3 1 335 32 35 VAL N N 123.590 0.3 1 336 33 36 THR H H 8.794 0.03 1 337 33 36 THR HA H 4.476 0.03 1 338 33 36 THR HB H 3.848 0.03 1 339 33 36 THR HG2 H 1.078 0.03 1 340 33 36 THR C C 171.210 0.3 1 341 33 36 THR CA C 61.400 0.3 1 342 33 36 THR CB C 72.120 0.3 1 343 33 36 THR CG2 C 22.540 0.3 1 344 33 36 THR N N 123.120 0.3 1 345 34 37 SER H H 8.316 0.03 1 346 34 37 SER HA H 5.648 0.03 1 347 34 37 SER HB2 H 3.614 0.03 2 348 34 37 SER HB3 H 3.872 0.03 2 349 34 37 SER C C 172.990 0.3 1 350 34 37 SER CA C 57.760 0.3 1 351 34 37 SER CB C 66.590 0.3 1 352 34 37 SER N N 117.450 0.3 1 353 35 38 CYS H H 8.879 0.03 1 354 35 38 CYS HA H 5.122 0.03 1 355 35 38 CYS HB2 H 2.242 0.03 2 356 35 38 CYS HB3 H 2.432 0.03 2 357 35 38 CYS C C 172.210 0.3 1 358 35 38 CYS CA C 56.660 0.3 1 359 35 38 CYS CB C 31.390 0.3 1 360 35 38 CYS N N 116.260 0.3 1 361 36 39 GLY H H 8.753 0.03 1 362 36 39 GLY HA2 H 3.222 0.03 2 363 36 39 GLY HA3 H 5.420 0.03 2 364 36 39 GLY C C 173.620 0.3 1 365 36 39 GLY CA C 43.430 0.3 1 366 36 39 GLY N N 104.610 0.3 1 367 37 40 LEU H H 7.816 0.03 1 368 37 40 LEU HA H 4.074 0.03 1 369 37 40 LEU HB2 H 1.665 0.03 2 370 37 40 LEU HB3 H 1.995 0.03 2 371 37 40 LEU HD1 H 0.902 0.03 2 372 37 40 LEU HD2 H 0.755 0.03 2 373 37 40 LEU HG H 1.690 0.03 1 374 37 40 LEU C C 178.710 0.3 1 375 37 40 LEU CA C 57.840 0.3 1 376 37 40 LEU CB C 40.700 0.3 1 377 37 40 LEU CD1 C 25.760 0.3 1 378 37 40 LEU CD2 C 22.120 0.3 1 379 37 40 LEU CG C 27.240 0.3 1 380 37 40 LEU N N 121.300 0.3 1 381 38 41 GLU H H 8.268 0.03 1 382 38 41 GLU HA H 4.509 0.03 1 383 38 41 GLU HB2 H 1.925 0.03 2 384 38 41 GLU HB3 H 2.080 0.03 2 385 38 41 GLU HG2 H 2.114 0.03 2 386 38 41 GLU HG3 H 2.272 0.03 2 387 38 41 GLU C C 174.030 0.3 1 388 38 41 GLU CA C 54.500 0.3 1 389 38 41 GLU CB C 33.070 0.3 1 390 38 41 GLU CG C 36.180 0.3 1 391 38 41 GLU N N 117.310 0.3 1 392 39 42 SER H H 8.390 0.03 1 393 39 42 SER HA H 4.236 0.03 1 394 39 42 SER HB2 H 3.304 0.03 2 395 39 42 SER HB3 H 3.736 0.03 2 396 39 42 SER C C 174.460 0.3 1 397 39 42 SER CA C 57.910 0.3 1 398 39 42 SER CB C 65.290 0.3 1 399 39 42 SER N N 113.850 0.3 1 400 40 43 SER H H 8.548 0.03 1 401 40 43 SER HA H 4.439 0.03 1 402 40 43 SER HB2 H 3.892 0.03 2 403 40 43 SER C C 173.410 0.3 1 404 40 43 SER CA C 57.660 0.3 1 405 40 43 SER CB C 63.600 0.3 1 406 40 43 SER N N 115.500 0.3 1 407 41 44 ARG H H 9.028 0.03 1 408 41 44 ARG HA H 4.676 0.03 1 409 41 44 ARG HB2 H 1.760 0.03 2 410 41 44 ARG HB3 H 2.000 0.03 2 411 41 44 ARG HD2 H 3.091 0.03 2 412 41 44 ARG HG2 H 1.340 0.03 2 413 41 44 ARG HG3 H 1.604 0.03 2 414 41 44 ARG C C 174.840 0.3 1 415 41 44 ARG CA C 54.310 0.3 1 416 41 44 ARG CB C 32.180 0.3 1 417 41 44 ARG CD C 43.510 0.3 1 418 41 44 ARG CG C 25.360 0.3 1 419 41 44 ARG N N 123.470 0.3 1 420 42 45 VAL H H 8.847 0.03 1 421 42 45 VAL HA H 3.805 0.03 1 422 42 45 VAL HB H 1.911 0.03 1 423 42 45 VAL HG2 H 0.765 0.03 2 424 42 45 VAL C C 175.250 0.3 1 425 42 45 VAL CA C 64.710 0.3 1 426 42 45 VAL CB C 31.000 0.3 1 427 42 45 VAL CG2 C 21.920 0.3 1 428 42 45 VAL N N 123.760 0.3 1 429 43 46 HIS H H 8.871 0.03 1 430 43 46 HIS HA H 4.344 0.03 1 431 43 46 HIS HB2 H 3.210 0.03 2 432 43 46 HIS HB3 H 3.089 0.03 2 433 43 46 HIS HD2 H 7.205 0.03 1 434 43 46 HIS HE1 H 6.602 0.03 1 435 43 46 HIS C C 175.800 0.3 1 436 43 46 HIS CA C 56.580 0.3 1 437 43 46 HIS CB C 33.700 0.3 1 438 43 46 HIS CD2 C 118.732 0.3 1 439 43 46 HIS CE1 C 129.650 0.3 1 440 43 46 HIS N N 133.480 0.3 1 441 44 47 PRO HA H 4.240 0.03 1 442 44 47 PRO HB2 H 2.029 0.03 2 443 44 47 PRO HB3 H 2.399 0.03 2 444 44 47 PRO HD2 H 3.770 0.03 2 445 44 47 PRO HD3 H 3.103 0.03 2 446 44 47 PRO HG2 H 1.976 0.03 2 447 44 47 PRO HG3 H 2.020 0.03 2 448 44 47 PRO C C 180.290 0.3 1 449 44 47 PRO CA C 65.550 0.3 1 450 44 47 PRO CB C 32.290 0.3 1 451 44 47 PRO CD C 50.980 0.3 1 452 44 47 PRO CG C 27.610 0.3 1 453 45 48 THR H H 11.618 0.03 1 454 45 48 THR HA H 3.979 0.03 1 455 45 48 THR HB H 3.420 0.03 1 456 45 48 THR HG2 H 0.173 0.03 1 457 45 48 THR C C 176.910 0.3 1 458 45 48 THR CA C 65.850 0.3 1 459 45 48 THR CB C 67.630 0.3 1 460 45 48 THR CG2 C 22.650 0.3 1 461 45 48 THR N N 121.970 0.3 1 462 46 49 ALA H H 7.497 0.03 1 463 46 49 ALA HA H 3.928 0.03 1 464 46 49 ALA HB H 1.783 0.03 1 465 46 49 ALA C C 179.080 0.3 1 466 46 49 ALA CA C 56.190 0.3 1 467 46 49 ALA CB C 18.140 0.3 1 468 46 49 ALA N N 125.250 0.3 1 469 47 50 ILE H H 7.861 0.03 1 470 47 50 ILE HA H 3.398 0.03 1 471 47 50 ILE HB H 1.974 0.03 1 472 47 50 ILE HD1 H 0.812 0.03 1 473 47 50 ILE HG12 H 0.506 0.03 1 474 47 50 ILE HG2 H 0.911 0.03 1 475 47 50 ILE C C 179.430 0.3 1 476 47 50 ILE CA C 65.590 0.3 1 477 47 50 ILE CB C 38.090 0.3 1 478 47 50 ILE CD1 C 13.550 0.3 1 479 47 50 ILE CG1 C 29.630 0.3 1 480 47 50 ILE CG2 C 17.300 0.3 1 481 47 50 ILE N N 118.070 0.3 1 482 48 51 ALA H H 7.754 0.03 1 483 48 51 ALA HA H 4.273 0.03 1 484 48 51 ALA HB H 1.492 0.03 1 485 48 51 ALA C C 180.850 0.3 1 486 48 51 ALA CA C 55.430 0.3 1 487 48 51 ALA CB C 18.150 0.3 1 488 48 51 ALA N N 124.190 0.3 1 489 49 52 MET H H 8.678 0.03 1 490 49 52 MET HA H 4.513 0.03 1 491 49 52 MET HB2 H 2.346 0.03 2 492 49 52 MET HB3 H 1.678 0.03 2 493 49 52 MET HE H 1.962 0.03 1 494 49 52 MET HG2 H 2.517 0.03 2 495 49 52 MET C C 179.690 0.3 1 496 49 52 MET CA C 56.470 0.3 1 497 49 52 MET CB C 34.960 0.3 1 498 49 52 MET CE C 21.439 0.3 1 499 49 52 MET CG C 34.200 0.3 1 500 49 52 MET N N 117.210 0.3 1 501 50 53 MET H H 7.947 0.03 1 502 50 53 MET HA H 4.827 0.03 1 503 50 53 MET HB2 H 1.903 0.03 2 504 50 53 MET HB3 H 2.093 0.03 2 505 50 53 MET HE H 0.778 0.03 1 506 50 53 MET HG2 H 2.218 0.03 2 507 50 53 MET C C 179.070 0.3 1 508 50 53 MET CA C 55.060 0.3 1 509 50 53 MET CB C 29.050 0.3 1 510 50 53 MET CE C 15.620 0.3 1 511 50 53 MET CG C 33.590 0.3 1 512 50 53 MET N N 119.440 0.3 1 513 51 54 GLU H H 8.255 0.03 1 514 51 54 GLU HA H 3.933 0.03 1 515 51 54 GLU HB2 H 2.220 0.03 2 516 51 54 GLU HB3 H 2.176 0.03 2 517 51 54 GLU HG2 H 2.231 0.03 2 518 51 54 GLU HG3 H 2.399 0.03 2 519 51 54 GLU C C 180.710 0.3 1 520 51 54 GLU CA C 59.780 0.3 1 521 51 54 GLU CB C 29.130 0.3 1 522 51 54 GLU CG C 36.270 0.3 1 523 51 54 GLU N N 125.410 0.3 1 524 52 55 GLU H H 7.539 0.03 1 525 52 55 GLU HA H 4.166 0.03 1 526 52 55 GLU HB2 H 2.160 0.03 2 527 52 55 GLU HB3 H 2.249 0.03 2 528 52 55 GLU HG2 H 2.358 0.03 2 529 52 55 GLU HG3 H 2.668 0.03 2 530 52 55 GLU C C 178.120 0.3 1 531 52 55 GLU CA C 59.210 0.3 1 532 52 55 GLU CB C 30.400 0.3 1 533 52 55 GLU CG C 37.100 0.3 1 534 52 55 GLU N N 117.720 0.3 1 535 53 56 VAL H H 7.225 0.03 1 536 53 56 VAL HA H 4.750 0.03 1 537 53 56 VAL HB H 2.784 0.03 1 538 53 56 VAL HG1 H 1.112 0.03 2 539 53 56 VAL HG2 H 1.005 0.03 2 540 53 56 VAL C C 175.800 0.3 1 541 53 56 VAL CA C 59.710 0.3 1 542 53 56 VAL CB C 30.500 0.3 1 543 53 56 VAL CG1 C 19.890 0.3 1 544 53 56 VAL CG2 C 21.310 0.3 1 545 53 56 VAL N N 108.540 0.3 1 546 54 57 GLY H H 7.831 0.03 1 547 54 57 GLY HA2 H 3.860 0.03 2 548 54 57 GLY HA3 H 4.103 0.03 2 549 54 57 GLY C C 174.490 0.3 1 550 54 57 GLY CA C 46.380 0.3 1 551 54 57 GLY N N 109.310 0.3 1 552 55 58 ILE H H 7.912 0.03 1 553 55 58 ILE HA H 4.142 0.03 1 554 55 58 ILE HB H 1.122 0.03 1 555 55 58 ILE HD1 H 0.596 0.03 1 556 55 58 ILE HG12 H 0.928 0.03 1 557 55 58 ILE HG13 H 1.448 0.03 1 558 55 58 ILE HG2 H 0.414 0.03 1 559 55 58 ILE C C 173.470 0.3 1 560 55 58 ILE CA C 60.660 0.3 1 561 55 58 ILE CB C 41.100 0.3 1 562 55 58 ILE CD1 C 14.910 0.3 1 563 55 58 ILE CG1 C 27.330 0.3 1 564 55 58 ILE CG2 C 16.770 0.3 1 565 55 58 ILE N N 122.030 0.3 1 566 56 59 ASP H H 8.754 0.03 1 567 56 59 ASP HA H 4.726 0.03 1 568 56 59 ASP HB2 H 2.623 0.03 2 569 56 59 ASP HB3 H 2.878 0.03 2 570 56 59 ASP C C 177.320 0.3 1 571 56 59 ASP CA C 52.450 0.3 1 572 56 59 ASP CB C 41.080 0.3 1 573 56 59 ASP N N 127.660 0.3 1 574 57 60 ILE H H 8.644 0.03 1 575 57 60 ILE HA H 4.482 0.03 1 576 57 60 ILE HB H 2.212 0.03 1 577 57 60 ILE HD1 H 0.492 0.03 1 578 57 60 ILE HG12 H 0.948 0.03 1 579 57 60 ILE HG13 H 1.091 0.03 1 580 57 60 ILE HG2 H 0.698 0.03 1 581 57 60 ILE C C 176.990 0.3 1 582 57 60 ILE CA C 61.180 0.3 1 583 57 60 ILE CB C 38.020 0.3 1 584 57 60 ILE CD1 C 14.770 0.3 1 585 57 60 ILE CG1 C 27.990 0.3 1 586 57 60 ILE CG2 C 18.360 0.3 1 587 57 60 ILE N N 120.580 0.3 1 588 58 61 SER H H 8.745 0.03 1 589 58 61 SER HA H 3.789 0.03 1 590 58 61 SER HB2 H 3.931 0.03 2 591 58 61 SER HB3 H 3.997 0.03 2 592 58 61 SER C C 175.030 0.3 1 593 58 61 SER CA C 61.880 0.3 1 594 58 61 SER CB C 63.170 0.3 1 595 58 61 SER N N 119.330 0.3 1 596 59 62 GLY H H 8.542 0.03 1 597 59 62 GLY HA2 H 3.558 0.03 2 598 59 62 GLY HA3 H 4.379 0.03 2 599 59 62 GLY C C 175.210 0.3 1 600 59 62 GLY CA C 44.610 0.3 1 601 59 62 GLY N N 111.440 0.3 1 602 60 63 GLN H H 7.318 0.03 1 603 60 63 GLN HA H 4.416 0.03 1 604 60 63 GLN HB2 H 2.090 0.03 2 605 60 63 GLN HB3 H 2.407 0.03 2 606 60 63 GLN HE21 H 8.478 0.03 2 607 60 63 GLN HE22 H 6.526 0.03 2 608 60 63 GLN HG2 H 2.216 0.03 2 609 60 63 GLN HG3 H 2.416 0.03 2 610 60 63 GLN C C 174.790 0.3 1 611 60 63 GLN CA C 56.160 0.3 1 612 60 63 GLN CB C 28.640 0.3 1 613 60 63 GLN CG C 36.950 0.3 1 614 60 63 GLN N N 121.420 0.3 1 615 60 63 GLN NE2 N 110.911 0.3 1 616 61 64 THR H H 8.370 0.03 1 617 61 64 THR HA H 4.448 0.03 1 618 61 64 THR HB H 4.256 0.03 1 619 61 64 THR HG2 H 1.172 0.03 1 620 61 64 THR C C 175.350 0.3 1 621 61 64 THR CA C 60.070 0.3 1 622 61 64 THR CB C 70.050 0.3 1 623 61 64 THR CG2 C 21.990 0.3 1 624 61 64 THR N N 109.380 0.3 1 625 62 65 SER H H 8.764 0.03 1 626 62 65 SER HA H 4.972 0.03 1 627 62 65 SER HB2 H 3.282 0.03 2 628 62 65 SER HB3 H 3.660 0.03 2 629 62 65 SER C C 174.560 0.3 1 630 62 65 SER CA C 55.730 0.3 1 631 62 65 SER CB C 63.640 0.3 1 632 62 65 SER N N 119.900 0.3 1 633 63 66 ASP H H 9.472 0.03 1 634 63 66 ASP HA H 5.468 0.03 1 635 63 66 ASP HB2 H 2.740 0.03 2 636 63 66 ASP HB3 H 2.878 0.03 2 637 63 66 ASP C C 172.850 0.3 1 638 63 66 ASP CA C 52.090 0.3 1 639 63 66 ASP CB C 46.500 0.3 1 640 63 66 ASP N N 128.610 0.3 1 641 64 67 PRO HA H 4.935 0.03 1 642 64 67 PRO HB2 H 2.176 0.03 2 643 64 67 PRO HB3 H 2.401 0.03 2 644 64 67 PRO HD2 H 3.920 0.03 2 645 64 67 PRO HG2 H 2.080 0.03 2 646 64 67 PRO HG3 H 2.206 0.03 2 647 64 67 PRO C C 178.350 0.3 1 648 64 67 PRO CA C 61.740 0.3 1 649 64 67 PRO CB C 32.150 0.3 1 650 64 67 PRO CD C 50.410 0.3 1 651 64 67 PRO CG C 27.010 0.3 1 652 65 68 ILE H H 8.579 0.03 1 653 65 68 ILE HA H 4.174 0.03 1 654 65 68 ILE HB H 1.246 0.03 1 655 65 68 ILE HD1 H -0.385 0.03 1 656 65 68 ILE HG12 H 0.842 0.03 1 657 65 68 ILE HG13 H 1.070 0.03 1 658 65 68 ILE HG2 H 0.956 0.03 1 659 65 68 ILE C C 176.280 0.3 1 660 65 68 ILE CA C 64.680 0.3 1 661 65 68 ILE CB C 39.320 0.3 1 662 65 68 ILE CD1 C 13.220 0.3 1 663 65 68 ILE CG1 C 29.230 0.3 1 664 65 68 ILE CG2 C 16.080 0.3 1 665 65 68 ILE N N 124.360 0.3 1 666 66 69 GLU H H 8.698 0.03 1 667 66 69 GLU HA H 4.368 0.03 1 668 66 69 GLU HB2 H 2.143 0.03 2 669 66 69 GLU HG2 H 2.352 0.03 2 670 66 69 GLU HG3 H 2.406 0.03 2 671 66 69 GLU C C 176.800 0.3 1 672 66 69 GLU CA C 59.020 0.3 1 673 66 69 GLU CB C 28.580 0.3 1 674 66 69 GLU CG C 36.520 0.3 1 675 66 69 GLU N N 120.050 0.3 1 676 67 70 ASN H H 7.723 0.03 1 677 67 70 ASN HA H 4.553 0.03 1 678 67 70 ASN HB2 H 2.416 0.03 2 679 67 70 ASN HB3 H 2.373 0.03 2 680 67 70 ASN HD21 H 7.551 0.03 2 681 67 70 ASN HD22 H 6.879 0.03 2 682 67 70 ASN C C 174.040 0.3 1 683 67 70 ASN CA C 53.120 0.3 1 684 67 70 ASN CB C 37.210 0.3 1 685 67 70 ASN N N 118.640 0.3 1 686 67 70 ASN ND2 N 110.328 0.3 1 687 68 71 PHE H H 8.011 0.03 1 688 68 71 PHE HA H 4.909 0.03 1 689 68 71 PHE HB2 H 3.028 0.03 2 690 68 71 PHE HB3 H 3.408 0.03 2 691 68 71 PHE HD1 H 7.370 0.03 3 692 68 71 PHE HE1 H 7.193 0.03 3 693 68 71 PHE HZ H 7.603 0.03 1 694 68 71 PHE C C 173.060 0.3 1 695 68 71 PHE CA C 57.340 0.3 1 696 68 71 PHE CB C 43.080 0.3 1 697 68 71 PHE CD1 C 133.287 0.3 3 698 68 71 PHE CZ C 120.460 0.3 1 699 68 71 PHE N N 119.380 0.3 1 700 69 72 ASN H H 9.089 0.03 1 701 69 72 ASN HA H 5.009 0.03 1 702 69 72 ASN HB2 H 2.668 0.03 2 703 69 72 ASN HB3 H 2.887 0.03 2 704 69 72 ASN HD21 H 6.960 0.03 2 705 69 72 ASN HD22 H 7.517 0.03 2 706 69 72 ASN C C 174.880 0.3 1 707 69 72 ASN CA C 51.360 0.3 1 708 69 72 ASN CB C 39.820 0.3 1 709 69 72 ASN N N 120.650 0.3 1 710 69 72 ASN ND2 N 114.585 0.3 1 711 70 73 ALA H H 8.233 0.03 1 712 70 73 ALA HA H 1.981 0.03 1 713 70 73 ALA HB H -0.276 0.03 1 714 70 73 ALA C C 177.290 0.3 1 715 70 73 ALA CA C 54.970 0.3 1 716 70 73 ALA CB C 18.290 0.3 1 717 70 73 ALA N N 130.430 0.3 1 718 71 74 ASP H H 7.366 0.03 1 719 71 74 ASP HA H 4.274 0.03 1 720 71 74 ASP HB2 H 2.339 0.03 2 721 71 74 ASP HB3 H 2.509 0.03 2 722 71 74 ASP C C 177.530 0.3 1 723 71 74 ASP CA C 55.280 0.3 1 724 71 74 ASP CB C 40.590 0.3 1 725 71 74 ASP N N 109.800 0.3 1 726 72 75 ASP H H 7.626 0.03 1 727 72 75 ASP HA H 4.195 0.03 1 728 72 75 ASP HB2 H 2.160 0.03 2 729 72 75 ASP HB3 H 2.651 0.03 2 730 72 75 ASP C C 175.610 0.3 1 731 72 75 ASP CA C 55.450 0.3 1 732 72 75 ASP CB C 40.410 0.3 1 733 72 75 ASP N N 117.730 0.3 1 734 73 76 TYR H H 7.614 0.03 1 735 73 76 TYR HA H 4.106 0.03 1 736 73 76 TYR HB2 H 2.652 0.03 2 737 73 76 TYR HB3 H 2.859 0.03 2 738 73 76 TYR HD1 H 6.998 0.03 3 739 73 76 TYR HE1 H 6.602 0.03 3 740 73 76 TYR C C 173.960 0.3 1 741 73 76 TYR CA C 59.480 0.3 1 742 73 76 TYR CB C 39.990 0.3 1 743 73 76 TYR CD1 C 132.770 0.3 3 744 73 76 TYR CE1 C 123.960 0.3 3 745 73 76 TYR N N 118.470 0.3 1 746 74 77 ASP H H 8.511 0.03 1 747 74 77 ASP HA H 4.956 0.03 1 748 74 77 ASP HB2 H 2.638 0.03 2 749 74 77 ASP HB3 H 2.961 0.03 2 750 74 77 ASP C C 174.380 0.3 1 751 74 77 ASP CA C 56.050 0.3 1 752 74 77 ASP CB C 44.900 0.3 1 753 74 77 ASP N N 120.200 0.3 1 754 75 78 VAL H H 7.915 0.03 1 755 75 78 VAL HA H 4.588 0.03 1 756 75 78 VAL HB H 1.964 0.03 1 757 75 78 VAL HG1 H 0.828 0.03 2 758 75 78 VAL HG2 H 0.690 0.03 2 759 75 78 VAL C C 173.570 0.3 1 760 75 78 VAL CA C 60.070 0.3 1 761 75 78 VAL CB C 35.200 0.3 1 762 75 78 VAL CG1 C 20.170 0.3 1 763 75 78 VAL CG2 C 21.550 0.3 1 764 75 78 VAL N N 116.920 0.3 1 765 76 79 VAL H H 8.396 0.03 1 766 76 79 VAL HA H 4.714 0.03 1 767 76 79 VAL HB H 2.330 0.03 1 768 76 79 VAL HG1 H 1.239 0.03 2 769 76 79 VAL HG2 H 1.106 0.03 2 770 76 79 VAL C C 172.630 0.3 1 771 76 79 VAL CA C 60.940 0.3 1 772 76 79 VAL CB C 35.450 0.3 1 773 76 79 VAL CG1 C 20.300 0.3 1 774 76 79 VAL CG2 C 21.260 0.3 1 775 76 79 VAL N N 128.280 0.3 1 776 77 80 ILE H H 8.432 0.03 1 777 77 80 ILE HA H 4.393 0.03 1 778 77 80 ILE HB H 1.386 0.03 1 779 77 80 ILE HD1 H 0.252 0.03 1 780 77 80 ILE HG12 H 0.406 0.03 1 781 77 80 ILE HG13 H 0.640 0.03 1 782 77 80 ILE HG2 H -1.097 0.03 1 783 77 80 ILE C C 176.120 0.3 1 784 77 80 ILE CA C 55.710 0.3 1 785 77 80 ILE CB C 37.480 0.3 1 786 77 80 ILE CD1 C 10.657 0.3 1 787 77 80 ILE CG1 C 24.980 0.3 1 788 77 80 ILE CG2 C 14.060 0.3 1 789 77 80 ILE N N 126.820 0.3 1 790 78 81 SER H H 8.643 0.03 1 791 78 81 SER HA H 5.222 0.03 1 792 78 81 SER HB2 H 3.784 0.03 2 793 78 81 SER HB3 H 4.233 0.03 2 794 78 81 SER C C 174.850 0.3 1 795 78 81 SER CA C 55.550 0.3 1 796 78 81 SER CB C 65.050 0.3 1 797 78 81 SER N N 119.260 0.3 1 798 79 82 LEU H H 9.571 0.03 1 799 79 82 LEU HA H 5.200 0.03 1 800 79 82 LEU HB2 H 1.495 0.03 2 801 79 82 LEU HB3 H 2.168 0.03 2 802 79 82 LEU HD1 H 0.808 0.03 2 803 79 82 LEU HG H 1.079 0.03 1 804 79 82 LEU C C 176.890 0.3 1 805 79 82 LEU CA C 54.800 0.3 1 806 79 82 LEU CB C 42.930 0.3 1 807 79 82 LEU CD1 C 27.460 0.3 1 808 79 82 LEU CG C 28.160 0.3 1 809 79 82 LEU N N 128.710 0.3 1 810 80 83 CYS H H 8.252 0.03 1 811 80 83 CYS HA H 4.125 0.03 1 812 80 83 CYS HB2 H 2.659 0.03 2 813 80 83 CYS HB3 H 2.992 0.03 2 814 80 83 CYS C C 175.570 0.3 1 815 80 83 CYS CA C 62.960 0.3 1 816 80 83 CYS CB C 29.050 0.3 1 817 80 83 CYS N N 117.310 0.3 1 818 81 84 GLY H H 9.429 0.03 1 819 81 84 GLY HA2 H 3.737 0.03 2 820 81 84 GLY HA3 H 4.426 0.03 2 821 81 84 GLY C C 173.940 0.3 1 822 81 84 GLY CA C 44.260 0.3 1 823 81 84 GLY N N 109.620 0.3 1 824 82 85 CYS H H 8.393 0.03 1 825 82 85 CYS HA H 4.302 0.03 1 826 82 85 CYS HB2 H 2.904 0.03 2 827 82 85 CYS C C 176.420 0.3 1 828 82 85 CYS CA C 59.920 0.3 1 829 82 85 CYS CB C 27.490 0.3 1 830 82 85 CYS N N 118.140 0.3 1 831 83 86 GLY H H 8.906 0.03 1 832 83 86 GLY HA2 H 3.780 0.03 2 833 83 86 GLY HA3 H 4.086 0.03 2 834 83 86 GLY C C 173.750 0.3 1 835 83 86 GLY CA C 45.890 0.3 1 836 83 86 GLY N N 113.840 0.3 1 837 84 87 VAL H H 7.301 0.03 1 838 84 87 VAL HA H 4.128 0.03 1 839 84 87 VAL HB H 1.881 0.03 1 840 84 87 VAL HG1 H 0.794 0.03 2 841 84 87 VAL HG2 H 0.825 0.03 2 842 84 87 VAL C C 174.500 0.3 1 843 84 87 VAL CA C 61.790 0.3 1 844 84 87 VAL CB C 33.030 0.3 1 845 84 87 VAL CG1 C 20.970 0.3 1 846 84 87 VAL CG2 C 21.730 0.3 1 847 84 87 VAL N N 119.930 0.3 1 848 85 88 ASN H H 8.444 0.03 1 849 85 88 ASN HA H 5.015 0.03 1 850 85 88 ASN HB2 H 2.745 0.03 2 851 85 88 ASN HB3 H 2.591 0.03 2 852 85 88 ASN HD21 H 6.873 0.03 2 853 85 88 ASN HD22 H 7.503 0.03 2 854 85 88 ASN C C 174.620 0.3 1 855 85 88 ASN CA C 52.280 0.3 1 856 85 88 ASN CB C 40.460 0.3 1 857 85 88 ASN N N 124.320 0.3 1 858 85 88 ASN ND2 N 114.150 0.3 1 859 86 89 LEU H H 8.613 0.03 1 860 86 89 LEU HA H 4.423 0.03 1 861 86 89 LEU HB2 H 1.287 0.03 2 862 86 89 LEU HB3 H 1.465 0.03 2 863 86 89 LEU HD1 H 0.652 0.03 2 864 86 89 LEU HD2 H 0.786 0.03 2 865 86 89 LEU HG H 1.706 0.03 1 866 86 89 LEU C C 174.170 0.3 1 867 86 89 LEU CA C 53.020 0.3 1 868 86 89 LEU CB C 40.571 0.3 1 869 86 89 LEU CD1 C 24.150 0.3 1 870 86 89 LEU CD2 C 26.000 0.3 1 871 86 89 LEU CG C 27.320 0.3 1 872 86 89 LEU N N 123.490 0.3 1 873 88 91 PRO HA H 4.160 0.03 1 874 88 91 PRO HB2 H 1.940 0.03 2 875 88 91 PRO HB3 H 2.307 0.03 2 876 88 91 PRO HD2 H 3.360 0.03 2 877 88 91 PRO HD3 H 3.800 0.03 2 878 88 91 PRO HG2 H 2.105 0.03 2 879 88 91 PRO HG3 H 2.058 0.03 2 880 88 91 PRO C C 178.930 0.3 1 881 88 91 PRO CA C 64.960 0.3 1 882 88 91 PRO CB C 32.050 0.3 1 883 88 91 PRO CD C 50.500 0.3 1 884 88 91 PRO CG C 27.610 0.3 1 885 89 92 GLU H H 9.824 0.03 1 886 89 92 GLU HA H 3.905 0.03 1 887 89 92 GLU HB2 H 1.624 0.03 2 888 89 92 GLU HB3 H 1.795 0.03 2 889 89 92 GLU HG2 H 2.107 0.03 2 890 89 92 GLU HG3 H 2.072 0.03 2 891 89 92 GLU C C 177.620 0.3 1 892 89 92 GLU CA C 59.200 0.3 1 893 89 92 GLU CB C 27.660 0.3 1 894 89 92 GLU CG C 36.260 0.3 1 895 89 92 GLU N N 118.630 0.3 1 896 90 93 TRP H H 7.887 0.03 1 897 90 93 TRP HA H 4.131 0.03 1 898 90 93 TRP HB2 H 3.076 0.03 2 899 90 93 TRP HB3 H 3.325 0.03 2 900 90 93 TRP HD1 H 7.058 0.03 1 901 90 93 TRP HE1 H 10.279 0.03 1 902 90 93 TRP HZ2 H 7.365 0.03 1 903 90 93 TRP C C 176.480 0.3 1 904 90 93 TRP CA C 59.840 0.3 1 905 90 93 TRP CB C 30.010 0.3 1 906 90 93 TRP CD1 C 125.930 0.3 1 907 90 93 TRP CZ2 C 115.200 0.3 1 908 90 93 TRP N N 118.070 0.3 1 909 90 93 TRP NE1 N 130.296 0.3 1 910 91 94 VAL H H 6.986 0.03 1 911 91 94 VAL HA H 4.183 0.03 1 912 91 94 VAL HB H 1.566 0.03 1 913 91 94 VAL HG1 H 0.702 0.03 2 914 91 94 VAL HG2 H 0.121 0.03 2 915 91 94 VAL C C 176.860 0.3 1 916 91 94 VAL CA C 60.420 0.3 1 917 91 94 VAL CB C 30.880 0.3 1 918 91 94 VAL CG1 C 19.460 0.3 1 919 91 94 VAL CG2 C 21.250 0.3 1 920 91 94 VAL N N 109.350 0.3 1 921 92 95 THR H H 6.957 0.03 1 922 92 95 THR HA H 4.511 0.03 1 923 92 95 THR HB H 4.502 0.03 1 924 92 95 THR HG2 H 1.126 0.03 1 925 92 95 THR C C 175.600 0.3 1 926 92 95 THR CA C 60.770 0.3 1 927 92 95 THR CB C 68.610 0.3 1 928 92 95 THR CG2 C 21.623 0.3 1 929 92 95 THR N N 110.490 0.3 1 930 93 96 GLN H H 7.940 0.03 1 931 93 96 GLN HA H 4.412 0.03 1 932 93 96 GLN HB2 H 1.735 0.03 2 933 93 96 GLN HB3 H 2.631 0.03 2 934 93 96 GLN HE21 H 6.825 0.03 2 935 93 96 GLN HE22 H 7.228 0.03 2 936 93 96 GLN HG2 H 2.083 0.03 2 937 93 96 GLN HG3 H 2.474 0.03 2 938 93 96 GLN C C 175.180 0.3 1 939 93 96 GLN CA C 54.010 0.3 1 940 93 96 GLN CB C 26.420 0.3 1 941 93 96 GLN CG C 33.310 0.3 1 942 93 96 GLN N N 120.550 0.3 1 943 93 96 GLN NE2 N 114.422 0.3 1 944 94 97 GLU H H 8.316 0.03 1 945 94 97 GLU HA H 3.906 0.03 1 946 94 97 GLU HB2 H 2.251 0.03 2 947 94 97 GLU HB3 H 2.483 0.03 2 948 94 97 GLU HG2 H 2.233 0.03 2 949 94 97 GLU HG3 H 2.400 0.03 2 950 94 97 GLU C C 177.470 0.3 1 951 94 97 GLU CA C 61.060 0.3 1 952 94 97 GLU CB C 29.420 0.3 1 953 94 97 GLU CG C 36.150 0.3 1 954 94 97 GLU N N 122.500 0.3 1 955 95 98 ILE H H 7.813 0.03 1 956 95 98 ILE HA H 4.470 0.03 1 957 95 98 ILE HB H 1.773 0.03 1 958 95 98 ILE HD1 H 0.862 0.03 1 959 95 98 ILE HG12 H 1.262 0.03 1 960 95 98 ILE HG13 H 1.558 0.03 1 961 95 98 ILE HG2 H 0.834 0.03 1 962 95 98 ILE C C 175.190 0.3 1 963 95 98 ILE CA C 60.300 0.3 1 964 95 98 ILE CB C 41.520 0.3 1 965 95 98 ILE CD1 C 13.020 0.3 1 966 95 98 ILE CG1 C 28.030 0.3 1 967 95 98 ILE CG2 C 17.660 0.3 1 968 95 98 ILE N N 114.750 0.3 1 969 96 99 PHE H H 8.326 0.03 1 970 96 99 PHE HA H 5.906 0.03 1 971 96 99 PHE HB2 H 2.711 0.03 2 972 96 99 PHE HB3 H 3.504 0.03 2 973 96 99 PHE HD1 H 7.197 0.03 3 974 96 99 PHE HE1 H 7.145 0.03 3 975 96 99 PHE C C 175.450 0.3 1 976 96 99 PHE CA C 56.890 0.3 1 977 96 99 PHE CB C 42.410 0.3 1 978 96 99 PHE CD1 C 131.589 0.3 3 979 96 99 PHE CE1 C 129.430 0.3 3 980 96 99 PHE N N 129.820 0.3 1 981 97 100 GLU H H 7.405 0.03 1 982 97 100 GLU HA H 4.245 0.03 1 983 97 100 GLU HB2 H 1.675 0.03 2 984 97 100 GLU HB3 H 1.985 0.03 2 985 97 100 GLU HG2 H 2.267 0.03 2 986 97 100 GLU HG3 H 1.983 0.03 2 987 97 100 GLU C C 171.860 0.3 1 988 97 100 GLU CA C 55.100 0.3 1 989 97 100 GLU CB C 34.730 0.3 1 990 97 100 GLU CG C 35.971 0.3 1 991 97 100 GLU N N 124.240 0.3 1 992 98 101 ASP H H 8.324 0.03 1 993 98 101 ASP HA H 4.995 0.03 1 994 98 101 ASP HB2 H 2.464 0.03 2 995 98 101 ASP HB3 H 2.883 0.03 2 996 98 101 ASP C C 175.590 0.3 1 997 98 101 ASP CA C 52.610 0.3 1 998 98 101 ASP CB C 43.110 0.3 1 999 98 101 ASP N N 121.360 0.3 1 1000 99 102 TRP H H 9.341 0.03 1 1001 99 102 TRP HA H 5.070 0.03 1 1002 99 102 TRP HB2 H 2.736 0.03 2 1003 99 102 TRP HB3 H 3.450 0.03 2 1004 99 102 TRP HD1 H 6.868 0.03 1 1005 99 102 TRP HE1 H 11.596 0.03 1 1006 99 102 TRP HZ2 H 7.326 0.03 1 1007 99 102 TRP C C 175.560 0.3 1 1008 99 102 TRP CA C 53.810 0.3 1 1009 99 102 TRP CB C 29.870 0.3 1 1010 99 102 TRP CD1 C 123.664 0.3 1 1011 99 102 TRP CZ2 C 115.560 0.3 1 1012 99 102 TRP N N 127.350 0.3 1 1013 99 102 TRP NE1 N 133.248 0.3 1 1014 100 103 GLN H H 8.731 0.03 1 1015 100 103 GLN HA H 4.270 0.03 1 1016 100 103 GLN HB2 H 2.017 0.03 2 1017 100 103 GLN HE21 H 6.769 0.03 2 1018 100 103 GLN HE22 H 7.724 0.03 2 1019 100 103 GLN HG2 H 2.230 0.03 2 1020 100 103 GLN HG3 H 2.326 0.03 2 1021 100 103 GLN C C 174.190 0.3 1 1022 100 103 GLN CA C 56.000 0.3 1 1023 100 103 GLN CB C 27.090 0.3 1 1024 100 103 GLN CG C 33.450 0.3 1 1025 100 103 GLN N N 125.640 0.3 1 1026 100 103 GLN NE2 N 113.131 0.3 1 1027 101 104 LEU H H 8.026 0.03 1 1028 101 104 LEU HA H 4.659 0.03 1 1029 101 104 LEU HB2 H 1.568 0.03 2 1030 101 104 LEU HD1 H 0.839 0.03 2 1031 101 104 LEU HG H 0.952 0.03 1 1032 101 104 LEU C C 176.660 0.3 1 1033 101 104 LEU CA C 53.090 0.3 1 1034 101 104 LEU CB C 45.080 0.3 1 1035 101 104 LEU CD1 C 23.590 0.3 1 1036 101 104 LEU CG C 27.820 0.3 1 1037 101 104 LEU N N 126.210 0.3 1 1038 102 105 GLU H H 8.874 0.03 1 1039 102 105 GLU HA H 3.936 0.03 1 1040 102 105 GLU HB2 H 1.681 0.03 2 1041 102 105 GLU HB3 H 1.798 0.03 2 1042 102 105 GLU HG2 H 2.069 0.03 2 1043 102 105 GLU C C 174.030 0.3 1 1044 102 105 GLU CA C 56.590 0.3 1 1045 102 105 GLU CB C 30.190 0.3 1 1046 102 105 GLU CG C 36.040 0.3 1 1047 102 105 GLU N N 124.770 0.3 1 1048 103 106 ASP H H 8.340 0.03 1 1049 103 106 ASP HA H 4.475 0.03 1 1050 103 106 ASP HB2 H 2.622 0.03 2 1051 103 106 ASP HB3 H 3.028 0.03 2 1052 103 106 ASP C C 176.290 0.3 1 1053 103 106 ASP CA C 50.520 0.3 1 1054 103 106 ASP CB C 41.570 0.3 1 1055 103 106 ASP N N 121.360 0.3 1 1056 104 107 PRO HA H 3.861 0.03 1 1057 104 107 PRO HB2 H 0.156 0.03 2 1058 104 107 PRO HB3 H 0.962 0.03 2 1059 104 107 PRO HD2 H 4.134 0.03 2 1060 104 107 PRO HG2 H 1.138 0.03 2 1061 104 107 PRO HG3 H 1.314 0.03 2 1062 104 107 PRO C C 173.780 0.3 1 1063 104 107 PRO CA C 62.820 0.3 1 1064 104 107 PRO CB C 30.700 0.3 1 1065 104 107 PRO CD C 49.160 0.3 1 1066 104 107 PRO CG C 26.920 0.3 1 1067 105 108 ASP H H 7.374 0.03 1 1068 105 108 ASP HA H 4.206 0.03 1 1069 105 108 ASP HB2 H 2.607 0.03 2 1070 105 108 ASP HB3 H 2.780 0.03 2 1071 105 108 ASP C C 178.010 0.3 1 1072 105 108 ASP CA C 57.120 0.3 1 1073 105 108 ASP CB C 41.860 0.3 1 1074 105 108 ASP N N 119.730 0.3 1 1075 106 109 GLY H H 8.879 0.03 1 1076 106 109 GLY HA2 H 4.251 0.03 2 1077 106 109 GLY HA3 H 3.874 0.03 2 1078 106 109 GLY C C 175.010 0.3 1 1079 106 109 GLY CA C 45.810 0.3 1 1080 106 109 GLY N N 115.960 0.3 1 1081 107 110 GLN H H 8.431 0.03 1 1082 107 110 GLN HA H 4.731 0.03 1 1083 107 110 GLN HB2 H 2.069 0.03 2 1084 107 110 GLN HB3 H 2.350 0.03 2 1085 107 110 GLN HE21 H 7.460 0.03 2 1086 107 110 GLN HE22 H 7.120 0.03 2 1087 107 110 GLN HG2 H 2.062 0.03 2 1088 107 110 GLN HG3 H 2.284 0.03 2 1089 107 110 GLN C C 175.010 0.3 1 1090 107 110 GLN CA C 54.380 0.3 1 1091 107 110 GLN CB C 29.600 0.3 1 1092 107 110 GLN CG C 34.300 0.3 1 1093 107 110 GLN N N 119.310 0.3 1 1094 107 110 GLN NE2 N 115.339 0.3 1 1095 108 111 SER H H 8.258 0.03 1 1096 108 111 SER HA H 4.484 0.03 1 1097 108 111 SER HB2 H 4.464 0.03 2 1098 108 111 SER HB3 H 4.134 0.03 2 1099 108 111 SER C C 175.150 0.3 1 1100 108 111 SER CA C 57.930 0.3 1 1101 108 111 SER CB C 65.350 0.3 1 1102 108 111 SER N N 114.760 0.3 1 1103 109 112 LEU H H 8.746 0.03 1 1104 109 112 LEU HA H 4.199 0.03 1 1105 109 112 LEU HB2 H 1.476 0.03 2 1106 109 112 LEU HB3 H 1.840 0.03 2 1107 109 112 LEU HD1 H 0.924 0.03 2 1108 109 112 LEU HD2 H 0.774 0.03 2 1109 109 112 LEU HG H 1.827 0.03 1 1110 109 112 LEU C C 179.010 0.3 1 1111 109 112 LEU CA C 58.380 0.3 1 1112 109 112 LEU CB C 41.380 0.3 1 1113 109 112 LEU CD1 C 25.470 0.3 1 1114 109 112 LEU CD2 C 22.943 0.3 1 1115 109 112 LEU CG C 26.960 0.3 1 1116 109 112 LEU N N 120.800 0.3 1 1117 110 113 GLU H H 8.361 0.03 1 1118 110 113 GLU HA H 4.106 0.03 1 1119 110 113 GLU HB2 H 2.086 0.03 2 1120 110 113 GLU HB3 H 2.023 0.03 2 1121 110 113 GLU HG2 H 2.351 0.03 2 1122 110 113 GLU C C 179.620 0.3 1 1123 110 113 GLU CA C 60.020 0.3 1 1124 110 113 GLU CB C 29.170 0.3 1 1125 110 113 GLU CG C 36.720 0.3 1 1126 110 113 GLU N N 117.670 0.3 1 1127 111 114 VAL H H 7.689 0.03 1 1128 111 114 VAL HA H 3.722 0.03 1 1129 111 114 VAL HB H 2.254 0.03 1 1130 111 114 VAL HG1 H 0.678 0.03 2 1131 111 114 VAL HG2 H 1.068 0.03 2 1132 111 114 VAL C C 178.710 0.3 1 1133 111 114 VAL CA C 66.650 0.3 1 1134 111 114 VAL CB C 31.000 0.3 1 1135 111 114 VAL CG1 C 20.490 0.3 1 1136 111 114 VAL CG2 C 22.670 0.3 1 1137 111 114 VAL N N 122.920 0.3 1 1138 112 115 PHE H H 8.044 0.03 1 1139 112 115 PHE HA H 3.660 0.03 1 1140 112 115 PHE HB2 H 2.800 0.03 2 1141 112 115 PHE HB3 H 3.428 0.03 2 1142 112 115 PHE HD1 H 6.974 0.03 3 1143 112 115 PHE HE1 H 7.876 0.03 3 1144 112 115 PHE HZ H 7.022 0.03 1 1145 112 115 PHE C C 178.880 0.3 1 1146 112 115 PHE CA C 64.020 0.3 1 1147 112 115 PHE CB C 40.090 0.3 1 1148 112 115 PHE CD1 C 130.920 0.3 3 1149 112 115 PHE CE1 C 139.560 0.3 3 1150 112 115 PHE CZ C 125.060 0.3 1 1151 112 115 PHE N N 119.760 0.3 1 1152 113 116 ARG H H 8.639 0.03 1 1153 113 116 ARG HA H 3.822 0.03 1 1154 113 116 ARG HB2 H 1.932 0.03 2 1155 113 116 ARG HB3 H 1.837 0.03 2 1156 113 116 ARG HD2 H 3.157 0.03 2 1157 113 116 ARG HD3 H 3.238 0.03 2 1158 113 116 ARG HG2 H 2.018 0.03 2 1159 113 116 ARG HG3 H 1.510 0.03 2 1160 113 116 ARG C C 179.590 0.3 1 1161 113 116 ARG CA C 61.220 0.3 1 1162 113 116 ARG CB C 30.010 0.3 1 1163 113 116 ARG CD C 43.360 0.3 1 1164 113 116 ARG CG C 31.450 0.3 1 1165 113 116 ARG N N 118.290 0.3 1 1166 114 117 THR H H 8.398 0.03 1 1167 114 117 THR HA H 3.951 0.03 1 1168 114 117 THR HB H 4.395 0.03 1 1169 114 117 THR HG2 H 1.204 0.03 1 1170 114 117 THR C C 177.320 0.3 1 1171 114 117 THR CA C 66.940 0.3 1 1172 114 117 THR CB C 68.490 0.3 1 1173 114 117 THR CG2 C 21.380 0.3 1 1174 114 117 THR N N 121.610 0.3 1 1175 115 118 VAL H H 8.602 0.03 1 1176 115 118 VAL HA H 3.871 0.03 1 1177 115 118 VAL HB H 1.935 0.03 1 1178 115 118 VAL HG1 H 0.936 0.03 2 1179 115 118 VAL HG2 H 0.966 0.03 2 1180 115 118 VAL CA C 66.630 0.3 1 1181 115 118 VAL CB C 31.760 0.3 1 1182 115 118 VAL CG1 C 21.590 0.3 1 1183 115 118 VAL CG2 C 23.620 0.3 1 1184 115 118 VAL N N 124.360 0.3 1 1185 116 119 ARG H H 8.691 0.03 1 1186 116 119 ARG HA H 4.092 0.03 1 1187 116 119 ARG HB2 H 1.853 0.03 2 1188 116 119 ARG HB3 H 2.464 0.03 2 1189 116 119 ARG HD2 H 2.778 0.03 2 1190 116 119 ARG HD3 H 3.487 0.03 2 1191 116 119 ARG HG2 H 1.860 0.03 2 1192 116 119 ARG HG3 H 2.178 0.03 2 1193 116 119 ARG C C 178.060 0.3 1 1194 116 119 ARG CA C 60.710 0.3 1 1195 116 119 ARG CB C 31.150 0.3 1 1196 116 119 ARG CD C 44.510 0.3 1 1197 116 119 ARG CG C 26.740 0.3 1 1198 116 119 ARG N N 121.710 0.3 1 1199 117 120 GLY H H 7.899 0.03 1 1200 117 120 GLY HA2 H 3.844 0.03 2 1201 117 120 GLY HA3 H 4.021 0.03 2 1202 117 120 GLY C C 176.870 0.3 1 1203 117 120 GLY CA C 47.390 0.3 1 1204 117 120 GLY N N 104.970 0.3 1 1205 118 121 GLN H H 7.890 0.03 1 1206 118 121 GLN HA H 4.094 0.03 1 1207 118 121 GLN HB2 H 1.898 0.03 2 1208 118 121 GLN HB3 H 2.447 0.03 2 1209 118 121 GLN HE21 H 7.204 0.03 2 1210 118 121 GLN HE22 H 6.473 0.03 2 1211 118 121 GLN HG2 H 2.354 0.03 2 1212 118 121 GLN HG3 H 2.554 0.03 2 1213 118 121 GLN C C 179.510 0.3 1 1214 118 121 GLN CA C 58.550 0.3 1 1215 118 121 GLN CB C 28.940 0.3 1 1216 118 121 GLN CG C 34.080 0.3 1 1217 118 121 GLN N N 123.420 0.3 1 1218 118 121 GLN NE2 N 109.290 0.3 1 1219 119 122 VAL H H 8.840 0.03 1 1220 119 122 VAL HA H 3.342 0.03 1 1221 119 122 VAL HB H 2.435 0.03 1 1222 119 122 VAL HG1 H 1.029 0.03 2 1223 119 122 VAL HG2 H 1.126 0.03 2 1224 119 122 VAL C C 176.830 0.3 1 1225 119 122 VAL CA C 67.220 0.3 1 1226 119 122 VAL CB C 31.350 0.3 1 1227 119 122 VAL CG1 C 22.860 0.3 1 1228 119 122 VAL CG2 C 24.360 0.3 1 1229 119 122 VAL N N 120.730 0.3 1 1230 120 123 LYS H H 8.115 0.03 1 1231 120 123 LYS HA H 2.593 0.03 1 1232 120 123 LYS HB2 H 0.754 0.03 2 1233 120 123 LYS HB3 H 1.468 0.03 2 1234 120 123 LYS HD2 H 1.437 0.03 2 1235 120 123 LYS HD3 H 1.390 0.03 2 1236 120 123 LYS HE2 H 2.799 0.03 2 1237 120 123 LYS HE3 H 2.909 0.03 2 1238 120 123 LYS HG2 H 0.850 0.03 2 1239 120 123 LYS HG3 H 0.279 0.03 2 1240 120 123 LYS C C 177.210 0.3 1 1241 120 123 LYS CA C 61.130 0.3 1 1242 120 123 LYS CB C 31.970 0.3 1 1243 120 123 LYS CD C 29.600 0.3 1 1244 120 123 LYS CE C 42.210 0.3 1 1245 120 123 LYS CG C 25.060 0.3 1 1246 120 123 LYS N N 120.870 0.3 1 1247 121 124 GLU H H 7.400 0.03 1 1248 121 124 GLU HA H 3.979 0.03 1 1249 121 124 GLU HB2 H 1.903 0.03 2 1250 121 124 GLU HB3 H 1.972 0.03 2 1251 121 124 GLU HG2 H 2.112 0.03 2 1252 121 124 GLU HG3 H 2.270 0.03 2 1253 121 124 GLU C C 178.970 0.3 1 1254 121 124 GLU CA C 59.080 0.3 1 1255 121 124 GLU CB C 29.690 0.3 1 1256 121 124 GLU CG C 36.090 0.3 1 1257 121 124 GLU N N 116.730 0.3 1 1258 122 125 ARG H H 7.346 0.03 1 1259 122 125 ARG HA H 3.553 0.03 1 1260 122 125 ARG HB2 H -0.574 0.03 2 1261 122 125 ARG HB3 H 0.734 0.03 2 1262 122 125 ARG HD2 H 2.222 0.03 2 1263 122 125 ARG HD3 H 2.046 0.03 2 1264 122 125 ARG HG2 H 1.053 0.03 2 1265 122 125 ARG HG3 H 1.196 0.03 2 1266 122 125 ARG C C 179.430 0.3 1 1267 122 125 ARG CA C 58.980 0.3 1 1268 122 125 ARG CB C 26.740 0.3 1 1269 122 125 ARG CD C 42.510 0.3 1 1270 122 125 ARG CG C 27.586 0.3 1 1271 122 125 ARG N N 118.730 0.3 1 1272 123 126 VAL H H 8.707 0.03 1 1273 123 126 VAL HA H 3.828 0.03 1 1274 123 126 VAL HB H 2.213 0.03 1 1275 123 126 VAL HG1 H 0.959 0.03 2 1276 123 126 VAL HG2 H 1.377 0.03 2 1277 123 126 VAL C C 177.360 0.3 1 1278 123 126 VAL CA C 67.900 0.3 1 1279 123 126 VAL CB C 31.110 0.3 1 1280 123 126 VAL CG1 C 22.290 0.3 1 1281 123 126 VAL CG2 C 24.900 0.3 1 1282 123 126 VAL N N 122.560 0.3 1 1283 124 127 GLU H H 8.676 0.03 1 1284 124 127 GLU HA H 3.778 0.03 1 1285 124 127 GLU HB2 H 1.905 0.03 2 1286 124 127 GLU HB3 H 2.188 0.03 2 1287 124 127 GLU HG2 H 2.349 0.03 2 1288 124 127 GLU HG3 H 2.137 0.03 2 1289 124 127 GLU C C 179.950 0.3 1 1290 124 127 GLU CA C 60.660 0.3 1 1291 124 127 GLU CB C 29.460 0.3 1 1292 124 127 GLU CG C 37.720 0.3 1 1293 124 127 GLU N N 121.220 0.3 1 1294 125 128 ASN H H 7.874 0.03 1 1295 125 128 ASN HA H 4.420 0.03 1 1296 125 128 ASN HB2 H 2.732 0.03 2 1297 125 128 ASN HB3 H 2.802 0.03 2 1298 125 128 ASN HD21 H 6.994 0.03 2 1299 125 128 ASN HD22 H 7.633 0.03 2 1300 125 128 ASN C C 177.040 0.3 1 1301 125 128 ASN CA C 56.110 0.3 1 1302 125 128 ASN CB C 38.450 0.3 1 1303 125 128 ASN N N 118.590 0.3 1 1304 125 128 ASN ND2 N 113.321 0.3 1 1305 126 129 LEU H H 8.190 0.03 1 1306 126 129 LEU HA H 4.307 0.03 1 1307 126 129 LEU HB2 H 2.045 0.03 2 1308 126 129 LEU HB3 H 2.460 0.03 2 1309 126 129 LEU HD1 H 1.019 0.03 2 1310 126 129 LEU HD2 H 1.019 0.03 2 1311 126 129 LEU HG H 1.578 0.03 1 1312 126 129 LEU C C 178.540 0.3 1 1313 126 129 LEU CA C 58.200 0.3 1 1314 126 129 LEU CB C 42.460 0.3 1 1315 126 129 LEU CD1 C 26.520 0.3 1 1316 126 129 LEU CD2 C 22.880 0.3 1 1317 126 129 LEU CG C 27.540 0.3 1 1318 126 129 LEU N N 123.090 0.3 1 1319 127 130 ILE H H 8.596 0.03 1 1320 127 130 ILE HA H 3.497 0.03 1 1321 127 130 ILE HB H 1.944 0.03 1 1322 127 130 ILE HD1 H 0.776 0.03 1 1323 127 130 ILE HG12 H 1.164 0.03 1 1324 127 130 ILE HG13 H 1.803 0.03 1 1325 127 130 ILE HG2 H 0.888 0.03 1 1326 127 130 ILE C C 178.370 0.3 1 1327 127 130 ILE CA C 65.270 0.3 1 1328 127 130 ILE CB C 37.310 0.3 1 1329 127 130 ILE CD1 C 14.070 0.3 1 1330 127 130 ILE CG1 C 30.200 0.3 1 1331 127 130 ILE CG2 C 17.480 0.3 1 1332 127 130 ILE N N 118.370 0.3 1 1333 128 131 ALA H H 7.576 0.03 1 1334 128 131 ALA HA H 4.198 0.03 1 1335 128 131 ALA HB H 1.543 0.03 1 1336 128 131 ALA C C 179.180 0.3 1 1337 128 131 ALA CA C 54.830 0.3 1 1338 128 131 ALA CB C 18.190 0.3 1 1339 128 131 ALA N N 121.520 0.3 1 1340 129 132 LYS H H 7.702 0.03 1 1341 129 132 LYS HA H 4.346 0.03 1 1342 129 132 LYS HB2 H 2.074 0.03 2 1343 129 132 LYS HD2 H 1.762 0.03 2 1344 129 132 LYS HD3 H 1.731 0.03 2 1345 129 132 LYS HE2 H 2.961 0.03 2 1346 129 132 LYS HG2 H 1.595 0.03 2 1347 129 132 LYS C C 178.540 0.3 1 1348 129 132 LYS CA C 58.200 0.3 1 1349 129 132 LYS CB C 33.300 0.3 1 1350 129 132 LYS CD C 29.800 0.3 1 1351 129 132 LYS CE C 42.110 0.3 1 1352 129 132 LYS CG C 25.040 0.3 1 1353 129 132 LYS N N 117.350 0.3 1 1354 130 133 ILE H H 7.608 0.03 1 1355 130 133 ILE HA H 4.544 0.03 1 1356 130 133 ILE HB H 2.110 0.03 1 1357 130 133 ILE HD1 H 0.704 0.03 1 1358 130 133 ILE HG12 H 1.365 0.03 1 1359 130 133 ILE HG13 H 1.525 0.03 1 1360 130 133 ILE HG2 H 0.885 0.03 1 1361 130 133 ILE C C 175.040 0.3 1 1362 130 133 ILE CA C 61.520 0.3 1 1363 130 133 ILE CB C 38.730 0.3 1 1364 130 133 ILE CD1 C 14.810 0.3 1 1365 130 133 ILE CG1 C 25.290 0.3 1 1366 130 133 ILE CG2 C 17.480 0.3 1 1367 130 133 ILE N N 112.630 0.3 1 1368 131 134 SER H H 7.544 0.03 1 1369 131 134 SER HA H 4.359 0.03 1 1370 131 134 SER HB2 H 3.838 0.03 2 1371 131 134 SER HB3 H 3.946 0.03 2 1372 131 134 SER C C 178.350 0.3 1 1373 131 134 SER CA C 60.940 0.3 1 1374 131 134 SER CB C 65.560 0.3 1 1375 131 134 SER N N 124.370 0.3 1 stop_ save_