data_17077 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; An arsenate reductase ; _BMRB_accession_number 17077 _BMRB_flat_file_name bmr17077.str _Entry_type original _Submission_date 2010-07-24 _Accession_date 2010-07-24 _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" 681 "13C chemical shifts" 506 "15N chemical shifts" 123 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 17074 'SynArsC in PBS buffer' 17076 'SynArsC in TRIS buffer' 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 14395.2 _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 disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; GSHMKKVMFVCKRNSSRSQM AEGFAKTLGAGKIAVTSSGL ESSRVHPTAIAMMEEVGIDI SGQTSDPIENFNADDYDVVI SLCGSGVNLPPEWVTQEIFE 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 SER 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 SER 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 SER 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 17074 SynArsC 100.00 134 97.76 97.76 1.08e-90 BMRB 17076 SynArsC 100.00 134 97.76 97.76 1.08e-90 BMRB 25243 entity 97.76 131 98.47 98.47 5.71e-88 PDB 2L17 "An Arsenate Reductase In The Reduced State" 100.00 134 97.76 97.76 1.08e-90 PDB 2L18 "An Arsenate Reductase In The Phosphate Binding State" 100.00 134 97.76 97.76 1.08e-90 PDB 2L19 "An Arsenate Reductase In The Intermediate State" 100.00 134 100.00 100.00 6.10e-93 PDB 2MYN "An Arsenate Reductase In Reduced State" 100.00 134 97.76 97.76 1.08e-90 PDB 2MYP "An Arsenate Reductase In The Phosphate Binding State" 100.00 134 97.76 97.76 1.08e-90 PDB 2MYT "An Arsenate Reductase In The Intermediate State" 100.00 134 100.00 100.00 6.10e-93 PDB 2MYU "An Arsenate Reductase In Oxidized State" 97.76 131 98.47 98.47 5.71e-88 DBJ BAA18407 "arsenate reductase [Synechocystis sp. PCC 6803]" 97.76 131 97.71 97.71 4.54e-88 DBJ BAK50581 "arsenate reductase [Synechocystis sp. PCC 6803]" 97.76 131 97.71 97.71 4.54e-88 DBJ BAL29580 "arsenate reductase [Synechocystis sp. PCC 6803 substr. GT-I]" 97.76 131 97.71 97.71 4.54e-88 DBJ BAL32749 "arsenate reductase [Synechocystis sp. PCC 6803 substr. PCC-N]" 97.76 131 97.71 97.71 4.54e-88 DBJ BAL35918 "arsenate reductase [Synechocystis sp. PCC 6803 substr. PCC-P]" 97.76 131 97.71 97.71 4.54e-88 GB AGF52095 "arsenate reductase [Synechocystis sp. PCC 6803]" 97.76 131 97.71 97.71 4.54e-88 GB ALJ68053 "ArsC family transcriptional regulator [Synechocystis sp. PCC 6803]" 97.76 131 97.71 97.71 4.54e-88 REF WP_010873028 "arsenate reductase [Synechocystis sp. PCC 6803]" 97.76 131 97.71 97.71 4.54e-88 SP P74313 "RecName: Full=Glutaredoxin arsenate reductase; AltName: Full=Low molecular weight protein-tyrosine-phosphatase; AltName: Full=P" 97.76 131 97.71 97.71 4.54e-88 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' TRIS 50 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' TRIS 50 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 600 _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' 0.1 . 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 8.251 0.03 1 2 1 4 MET HA H 4.366 0.03 1 3 1 4 MET HB2 H 1.762 0.03 2 4 1 4 MET HB3 H 1.894 0.03 2 5 1 4 MET HE H 1.940 0.03 1 6 1 4 MET HG2 H 2.250 0.03 2 7 1 4 MET HG3 H 2.306 0.03 2 8 1 4 MET C C 175.930 0.3 1 9 1 4 MET CA C 55.886 0.3 1 10 1 4 MET CB C 33.923 0.3 1 11 1 4 MET CE C 16.733 0.3 1 12 1 4 MET CG C 31.548 0.3 1 13 1 4 MET N N 123.326 0.3 1 14 2 5 LYS H H 8.395 0.03 1 15 2 5 LYS HA H 4.395 0.03 1 16 2 5 LYS HB2 H 1.522 0.03 2 17 2 5 LYS HB3 H 1.834 0.03 2 18 2 5 LYS HD2 H 1.567 0.03 2 19 2 5 LYS HD3 H 1.612 0.03 2 20 2 5 LYS HE2 H 3.017 0.03 2 21 2 5 LYS HG2 H 1.468 0.03 2 22 2 5 LYS HG3 H 1.606 0.03 2 23 2 5 LYS C C 175.367 0.3 1 24 2 5 LYS CA C 56.126 0.3 1 25 2 5 LYS CB C 34.006 0.3 1 26 2 5 LYS CD C 29.145 0.3 1 27 2 5 LYS CE C 42.295 0.3 1 28 2 5 LYS CG C 25.987 0.3 1 29 2 5 LYS N N 125.020 0.3 1 30 3 6 LYS H H 9.659 0.03 1 31 3 6 LYS HA H 5.058 0.03 1 32 3 6 LYS HB2 H 1.658 0.03 2 33 3 6 LYS HD2 H 1.446 0.03 2 34 3 6 LYS HE2 H 2.699 0.03 2 35 3 6 LYS HG2 H 1.248 0.03 2 36 3 6 LYS HG3 H 1.498 0.03 2 37 3 6 LYS C C 176.278 0.3 1 38 3 6 LYS CA C 56.032 0.3 1 39 3 6 LYS CB C 34.068 0.3 1 40 3 6 LYS CD C 28.755 0.3 1 41 3 6 LYS CE C 41.827 0.3 1 42 3 6 LYS CG C 25.389 0.3 1 43 3 6 LYS N N 123.765 0.3 1 44 4 7 VAL H H 8.970 0.03 1 45 4 7 VAL HA H 4.920 0.03 1 46 4 7 VAL HB H 1.758 0.03 1 47 4 7 VAL HG1 H 0.100 0.03 2 48 4 7 VAL HG2 H 0.676 0.03 2 49 4 7 VAL C C 173.228 0.3 1 50 4 7 VAL CA C 60.380 0.3 1 51 4 7 VAL CB C 34.683 0.3 1 52 4 7 VAL CG1 C 20.704 0.3 1 53 4 7 VAL CG2 C 21.312 0.3 1 54 4 7 VAL N N 126.737 0.3 1 55 5 8 MET H H 8.772 0.03 1 56 5 8 MET HA H 5.155 0.03 1 57 5 8 MET HB2 H 2.800 0.03 2 58 5 8 MET HB3 H 2.693 0.03 2 59 5 8 MET HE H 0.682 0.03 1 60 5 8 MET HG2 H 1.632 0.03 2 61 5 8 MET C C 174.264 0.3 1 62 5 8 MET CA C 56.600 0.3 1 63 5 8 MET CB C 40.246 0.3 1 64 5 8 MET CE C 16.689 0.3 1 65 5 8 MET N N 126.936 0.3 1 66 6 9 PHE H H 9.062 0.03 1 67 6 9 PHE HA H 3.730 0.03 1 68 6 9 PHE HD1 H 6.820 0.03 3 69 6 9 PHE HZ H 7.719 0.03 1 70 6 9 PHE CA C 61.761 0.3 1 71 6 9 PHE CD1 C 130.706 0.3 3 72 6 9 PHE N N 120.113 0.3 1 73 7 10 VAL H H 7.865 0.03 1 74 7 10 VAL HA H 4.922 0.03 1 75 7 10 VAL HB H 1.540 0.03 1 76 7 10 VAL HG1 H 0.440 0.03 2 77 7 10 VAL HG2 H 0.548 0.03 2 78 7 10 VAL CA C 59.993 0.3 1 79 7 10 VAL CB C 34.996 0.3 1 80 7 10 VAL CG1 C 21.220 0.3 1 81 7 10 VAL CG2 C 21.050 0.3 1 82 8 11 CYS H H 7.089 0.03 1 83 8 11 CYS HB2 H 2.704 0.03 2 84 8 11 CYS HB3 H 3.815 0.03 2 85 11 14 ASN H H 8.185 0.03 1 86 11 14 ASN HA H 4.071 0.03 1 87 11 14 ASN HB2 H 2.316 0.03 2 88 11 14 ASN HB3 H 2.477 0.03 2 89 11 14 ASN HD21 H 6.980 0.03 2 90 11 14 ASN HD22 H 6.235 0.03 2 91 11 14 ASN CA C 58.502 0.3 1 92 11 14 ASN CB C 33.311 0.3 1 93 11 14 ASN N N 121.964 0.3 1 94 11 14 ASN ND2 N 109.440 0.3 1 95 14 17 ARG HA H 3.937 0.03 1 96 14 17 ARG HB2 H 2.393 0.03 2 97 14 17 ARG HB3 H 2.244 0.03 2 98 14 17 ARG HD2 H 3.704 0.03 2 99 14 17 ARG HD3 H 3.436 0.03 2 100 14 17 ARG HE H 8.357 0.03 1 101 14 17 ARG HG2 H 1.545 0.03 2 102 14 17 ARG CB C 36.226 0.3 1 103 14 17 ARG CG C 28.102 0.3 1 104 15 18 SER H H 7.770 0.03 1 105 15 18 SER HB2 H 3.436 0.03 2 106 15 18 SER HB3 H 4.064 0.03 2 107 16 19 GLN H H 8.780 0.03 1 108 16 19 GLN HA H 5.047 0.03 1 109 16 19 GLN HB2 H 1.076 0.03 2 110 16 19 GLN HB3 H 1.649 0.03 2 111 16 19 GLN HE21 H 6.957 0.03 2 112 16 19 GLN HE22 H 7.205 0.03 2 113 16 19 GLN HG2 H 1.565 0.03 2 114 16 19 GLN HG3 H 1.659 0.03 2 115 16 19 GLN CA C 52.073 0.3 1 116 16 19 GLN CB C 33.770 0.3 1 117 16 19 GLN CG C 32.000 0.3 1 118 17 20 MET H H 8.334 0.03 1 119 17 20 MET HA H 3.938 0.03 1 120 17 20 MET HB2 H 2.044 0.03 2 121 17 20 MET HB3 H 2.392 0.03 2 122 17 20 MET HE H 0.841 0.03 1 123 17 20 MET HG2 H 2.382 0.03 2 124 17 20 MET HG3 H 3.240 0.03 2 125 17 20 MET C C 176.964 0.3 1 126 17 20 MET CA C 60.482 0.3 1 127 17 20 MET CB C 34.500 0.3 1 128 17 20 MET CE C 15.818 0.3 1 129 17 20 MET CG C 32.483 0.3 1 130 18 21 ALA H H 7.742 0.03 1 131 18 21 ALA HA H 3.683 0.03 1 132 18 21 ALA HB H 0.630 0.03 1 133 18 21 ALA C C 178.245 0.3 1 134 18 21 ALA CA C 56.163 0.3 1 135 18 21 ALA CB C 17.158 0.3 1 136 18 21 ALA N N 121.949 0.3 1 137 19 22 GLU H H 8.391 0.03 1 138 19 22 GLU HA H 3.654 0.03 1 139 19 22 GLU HB2 H 1.968 0.03 2 140 19 22 GLU HG2 H 2.021 0.03 2 141 19 22 GLU HG3 H 2.075 0.03 2 142 19 22 GLU C C 177.930 0.3 1 143 19 22 GLU CA C 60.194 0.3 1 144 19 22 GLU CB C 29.005 0.3 1 145 19 22 GLU CG C 36.082 0.3 1 146 19 22 GLU N N 118.359 0.3 1 147 20 23 GLY H H 7.829 0.03 1 148 20 23 GLY HA2 H 3.227 0.03 2 149 20 23 GLY HA3 H 3.780 0.03 2 150 20 23 GLY C C 176.474 0.3 1 151 20 23 GLY CA C 47.972 0.3 1 152 20 23 GLY N N 105.346 0.3 1 153 21 24 PHE H H 8.472 0.03 1 154 21 24 PHE HA H 4.407 0.03 1 155 21 24 PHE HB2 H 2.925 0.03 2 156 21 24 PHE HB3 H 3.034 0.03 2 157 21 24 PHE HD1 H 7.130 0.03 3 158 21 24 PHE HE1 H 7.453 0.03 3 159 21 24 PHE HZ H 6.787 0.03 1 160 21 24 PHE C C 177.888 0.3 1 161 21 24 PHE CA C 62.680 0.3 1 162 21 24 PHE CB C 39.216 0.3 1 163 21 24 PHE CD1 C 131.487 0.3 3 164 21 24 PHE CE1 C 131.974 0.3 3 165 21 24 PHE CZ C 127.398 0.3 1 166 21 24 PHE N N 120.276 0.3 1 167 22 25 ALA H H 9.300 0.03 1 168 22 25 ALA HA H 3.936 0.03 1 169 22 25 ALA HB H 1.679 0.03 1 170 22 25 ALA C C 179.687 0.3 1 171 22 25 ALA CA C 56.156 0.3 1 172 22 25 ALA CB C 19.470 0.3 1 173 22 25 ALA N N 123.221 0.3 1 174 23 26 LYS H H 8.784 0.03 1 175 23 26 LYS HA H 4.176 0.03 1 176 23 26 LYS HB2 H 1.888 0.03 2 177 23 26 LYS HB3 H 2.033 0.03 2 178 23 26 LYS HD2 H 1.755 0.03 2 179 23 26 LYS HD3 H 1.710 0.03 2 180 23 26 LYS HE2 H 2.935 0.03 2 181 23 26 LYS HG2 H 1.570 0.03 2 182 23 26 LYS HG3 H 1.632 0.03 2 183 23 26 LYS C C 178.004 0.3 1 184 23 26 LYS CA C 59.249 0.3 1 185 23 26 LYS CB C 32.503 0.3 1 186 23 26 LYS CD C 29.717 0.3 1 187 23 26 LYS CE C 42.209 0.3 1 188 23 26 LYS CG C 26.550 0.3 1 189 23 26 LYS N N 117.451 0.3 1 190 24 27 THR H H 7.291 0.03 1 191 24 27 THR HA H 4.252 0.03 1 192 24 27 THR HB H 4.208 0.03 1 193 24 27 THR HG2 H 1.350 0.03 1 194 24 27 THR C C 176.541 0.3 1 195 24 27 THR CA C 65.623 0.3 1 196 24 27 THR CB C 69.608 0.3 1 197 24 27 THR CG2 C 21.131 0.3 1 198 24 27 THR N N 114.052 0.3 1 199 25 28 LEU H H 8.944 0.03 1 200 25 28 LEU HA H 4.343 0.03 1 201 25 28 LEU HB2 H 1.576 0.03 2 202 25 28 LEU HB3 H 1.687 0.03 2 203 25 28 LEU HD1 H 1.016 0.03 2 204 25 28 LEU HD2 H 0.952 0.03 2 205 25 28 LEU HG H 2.025 0.03 1 206 25 28 LEU C C 178.723 0.3 1 207 25 28 LEU CA C 56.929 0.3 1 208 25 28 LEU CB C 41.789 0.3 1 209 25 28 LEU CD1 C 22.500 0.3 1 210 25 28 LEU CD2 C 25.692 0.3 1 211 25 28 LEU CG C 27.784 0.3 1 212 25 28 LEU N N 121.423 0.3 1 213 26 29 GLY H H 7.733 0.03 1 214 26 29 GLY HA2 H 3.706 0.03 2 215 26 29 GLY HA3 H 4.202 0.03 2 216 26 29 GLY C C 173.433 0.3 1 217 26 29 GLY CA C 45.087 0.3 1 218 26 29 GLY N N 105.654 0.3 1 219 27 30 ALA H H 6.904 0.03 1 220 27 30 ALA HA H 4.328 0.03 1 221 27 30 ALA HB H 1.568 0.03 1 222 27 30 ALA C C 178.801 0.3 1 223 27 30 ALA CA C 54.283 0.3 1 224 27 30 ALA CB C 18.133 0.3 1 225 27 30 ALA N N 124.869 0.3 1 226 28 31 GLY H H 9.246 0.03 1 227 28 31 GLY HA2 H 3.770 0.03 2 228 28 31 GLY HA3 H 4.270 0.03 2 229 28 31 GLY C C 173.792 0.3 1 230 28 31 GLY CA C 45.789 0.3 1 231 28 31 GLY N N 113.074 0.3 1 232 29 32 LYS H H 8.450 0.03 1 233 29 32 LYS HA H 4.600 0.03 1 234 29 32 LYS HB2 H 1.705 0.03 2 235 29 32 LYS HB3 H 1.945 0.03 2 236 29 32 LYS HD2 H 1.709 0.03 2 237 29 32 LYS HE2 H 3.028 0.03 2 238 29 32 LYS HG2 H 1.408 0.03 2 239 29 32 LYS C C 175.898 0.3 1 240 29 32 LYS CA C 57.531 0.3 1 241 29 32 LYS CB C 35.545 0.3 1 242 29 32 LYS CD C 29.844 0.3 1 243 29 32 LYS CE C 42.326 0.3 1 244 29 32 LYS CG C 24.931 0.3 1 245 29 32 LYS N N 119.150 0.3 1 246 30 33 ILE H H 7.864 0.03 1 247 30 33 ILE HA H 5.086 0.03 1 248 30 33 ILE HB H 1.761 0.03 1 249 30 33 ILE HD1 H 0.760 0.03 1 250 30 33 ILE HG12 H 1.052 0.03 1 251 30 33 ILE HG13 H 1.366 0.03 1 252 30 33 ILE HG2 H 0.852 0.03 1 253 30 33 ILE C C 173.638 0.3 1 254 30 33 ILE CA C 59.042 0.3 1 255 30 33 ILE CB C 42.595 0.3 1 256 30 33 ILE CD1 C 13.686 0.3 1 257 30 33 ILE CG1 C 25.520 0.3 1 258 30 33 ILE CG2 C 19.055 0.3 1 259 30 33 ILE N N 111.715 0.3 1 260 31 34 ALA H H 8.812 0.03 1 261 31 34 ALA HA H 4.918 0.03 1 262 31 34 ALA HB H 1.356 0.03 1 263 31 34 ALA C C 177.082 0.3 1 264 31 34 ALA CA C 50.736 0.3 1 265 31 34 ALA CB C 20.879 0.3 1 266 31 34 ALA N N 127.387 0.3 1 267 32 35 VAL H H 8.899 0.03 1 268 32 35 VAL HA H 5.069 0.03 1 269 32 35 VAL HB H 1.956 0.03 1 270 32 35 VAL HG1 H 0.876 0.03 2 271 32 35 VAL HG2 H 1.025 0.03 2 272 32 35 VAL C C 174.639 0.3 1 273 32 35 VAL CA C 61.529 0.3 1 274 32 35 VAL CB C 35.066 0.3 1 275 32 35 VAL CG1 C 22.166 0.3 1 276 32 35 VAL CG2 C 22.514 0.3 1 277 32 35 VAL N N 123.635 0.3 1 278 33 36 THR H H 8.986 0.03 1 279 33 36 THR HA H 4.522 0.03 1 280 33 36 THR HB H 3.669 0.03 1 281 33 36 THR HG2 H 0.824 0.03 1 282 33 36 THR C C 171.341 0.3 1 283 33 36 THR CA C 61.473 0.3 1 284 33 36 THR CB C 72.206 0.3 1 285 33 36 THR CG2 C 22.616 0.3 1 286 33 36 THR N N 124.463 0.3 1 287 34 37 SER H H 8.568 0.03 1 288 34 37 SER HA H 5.560 0.03 1 289 34 37 SER HB2 H 3.688 0.03 2 290 34 37 SER HB3 H 3.766 0.03 2 291 34 37 SER C C 173.019 0.3 1 292 34 37 SER CA C 57.282 0.3 1 293 34 37 SER CB C 66.100 0.3 1 294 34 37 SER N N 120.301 0.3 1 295 35 38 SER H H 8.741 0.03 1 296 35 38 SER HA H 5.050 0.03 1 297 35 38 SER HB2 H 3.312 0.03 2 298 35 38 SER HB3 H 3.510 0.03 2 299 35 38 SER C C 173.888 0.3 1 300 35 38 SER CA C 57.553 0.3 1 301 35 38 SER CB C 66.422 0.3 1 302 35 38 SER N N 116.554 0.3 1 303 36 39 GLY H H 7.961 0.03 1 304 36 39 GLY HA2 H 3.762 0.03 2 305 36 39 GLY HA3 H 4.646 0.03 2 306 36 39 GLY C C 173.356 0.3 1 307 36 39 GLY CA C 44.788 0.3 1 308 36 39 GLY N N 107.055 0.3 1 309 37 40 LEU H H 8.015 0.03 1 310 37 40 LEU HA H 4.420 0.03 1 311 37 40 LEU HB2 H 1.820 0.03 2 312 37 40 LEU HB3 H 1.740 0.03 2 313 37 40 LEU HD1 H 0.840 0.03 2 314 37 40 LEU HD2 H 0.882 0.03 2 315 37 40 LEU HG H 1.636 0.03 1 316 37 40 LEU C C 177.300 0.3 1 317 37 40 LEU CA C 56.737 0.3 1 318 37 40 LEU CB C 41.964 0.3 1 319 37 40 LEU CD1 C 23.689 0.3 1 320 37 40 LEU CD2 C 25.302 0.3 1 321 37 40 LEU CG C 27.806 0.3 1 322 37 40 LEU N N 121.337 0.3 1 323 38 41 GLU H H 8.124 0.03 1 324 38 41 GLU HA H 4.554 0.03 1 325 38 41 GLU HB2 H 1.912 0.03 2 326 38 41 GLU HB3 H 2.106 0.03 2 327 38 41 GLU HG2 H 2.187 0.03 2 328 38 41 GLU HG3 H 2.264 0.03 2 329 38 41 GLU C C 175.767 0.3 1 330 38 41 GLU CA C 54.921 0.3 1 331 38 41 GLU CB C 32.544 0.3 1 332 38 41 GLU CG C 36.045 0.3 1 333 38 41 GLU N N 117.884 0.3 1 334 39 42 SER H H 8.651 0.03 1 335 39 42 SER HA H 4.488 0.03 1 336 39 42 SER HB2 H 3.852 0.03 2 337 39 42 SER C C 174.125 0.3 1 338 39 42 SER CA C 58.738 0.3 1 339 39 42 SER CB C 63.936 0.3 1 340 39 42 SER N N 117.915 0.3 1 341 40 43 SER H H 8.346 0.03 1 342 40 43 SER HA H 4.639 0.03 1 343 40 43 SER HB2 H 3.841 0.03 2 344 40 43 SER C C 173.490 0.3 1 345 40 43 SER CA C 57.841 0.3 1 346 40 43 SER CB C 65.251 0.3 1 347 40 43 SER N N 117.935 0.3 1 348 41 44 ARG H H 8.344 0.03 1 349 41 44 ARG HA H 4.531 0.03 1 350 41 44 ARG HB2 H 1.852 0.03 2 351 41 44 ARG HB3 H 1.728 0.03 2 352 41 44 ARG HD2 H 3.179 0.03 2 353 41 44 ARG HE H 7.741 0.03 1 354 41 44 ARG HG2 H 1.628 0.03 2 355 41 44 ARG HG3 H 1.595 0.03 2 356 41 44 ARG C C 175.949 0.3 1 357 41 44 ARG CA C 55.033 0.3 1 358 41 44 ARG CB C 31.800 0.3 1 359 41 44 ARG CD C 43.540 0.3 1 360 41 44 ARG CG C 26.914 0.3 1 361 41 44 ARG N N 122.158 0.3 1 362 42 45 VAL H H 8.411 0.03 1 363 42 45 VAL HA H 3.830 0.03 1 364 42 45 VAL HB H 1.884 0.03 1 365 42 45 VAL HG1 H 0.812 0.03 2 366 42 45 VAL HG2 H 0.884 0.03 2 367 42 45 VAL C C 174.931 0.3 1 368 42 45 VAL CA C 62.723 0.3 1 369 42 45 VAL CB C 31.926 0.3 1 370 42 45 VAL CG1 C 21.633 0.3 1 371 42 45 VAL CG2 C 21.938 0.3 1 372 42 45 VAL N N 124.633 0.3 1 373 43 46 HIS H H 9.018 0.03 1 374 43 46 HIS HA H 4.592 0.03 1 375 43 46 HIS HB2 H 3.180 0.03 2 376 43 46 HIS HB3 H 3.280 0.03 2 377 43 46 HIS HD2 H 7.177 0.03 1 378 43 46 HIS HE1 H 8.022 0.03 1 379 43 46 HIS CA C 56.282 0.3 1 380 43 46 HIS CB C 32.548 0.3 1 381 43 46 HIS CD2 C 118.145 0.3 1 382 43 46 HIS CE1 C 138.092 0.3 1 383 43 46 HIS N N 132.236 0.3 1 384 44 47 PRO HA H 4.183 0.03 1 385 44 47 PRO HB2 H 1.951 0.03 2 386 44 47 PRO HB3 H 2.346 0.03 2 387 44 47 PRO HD2 H 2.853 0.03 2 388 44 47 PRO HD3 H 3.732 0.03 2 389 44 47 PRO HG2 H 1.943 0.03 2 390 44 47 PRO CA C 65.443 0.3 1 391 44 47 PRO CB C 32.308 0.3 1 392 44 47 PRO CD C 50.785 0.3 1 393 44 47 PRO CG C 27.701 0.3 1 394 45 48 THR H H 7.888 0.03 1 395 45 48 THR HA H 3.916 0.03 1 396 45 48 THR HB H 3.708 0.03 1 397 45 48 THR HG2 H 0.364 0.03 1 398 45 48 THR C C 176.279 0.3 1 399 45 48 THR CA C 66.316 0.3 1 400 45 48 THR CB C 67.776 0.3 1 401 45 48 THR CG2 C 22.996 0.3 1 402 46 49 ALA H H 7.629 0.03 1 403 46 49 ALA HA H 3.820 0.03 1 404 46 49 ALA HB H 1.668 0.03 1 405 46 49 ALA C C 179.267 0.3 1 406 46 49 ALA CA C 56.035 0.3 1 407 46 49 ALA CB C 17.535 0.3 1 408 46 49 ALA N N 124.874 0.3 1 409 47 50 ILE H H 7.582 0.03 1 410 47 50 ILE HA H 3.412 0.03 1 411 47 50 ILE HB H 1.928 0.03 1 412 47 50 ILE HD1 H 0.796 0.03 1 413 47 50 ILE HG12 H 0.574 0.03 1 414 47 50 ILE HG2 H 0.884 0.03 1 415 47 50 ILE C C 179.554 0.3 1 416 47 50 ILE CA C 65.568 0.3 1 417 47 50 ILE CB C 38.043 0.3 1 418 47 50 ILE CD1 C 13.558 0.3 1 419 47 50 ILE CG1 C 29.549 0.3 1 420 47 50 ILE CG2 C 17.446 0.3 1 421 47 50 ILE N N 117.151 0.3 1 422 48 51 ALA H H 7.656 0.03 1 423 48 51 ALA HA H 4.240 0.03 1 424 48 51 ALA HB H 1.471 0.03 1 425 48 51 ALA C C 180.940 0.3 1 426 48 51 ALA CA C 55.238 0.3 1 427 48 51 ALA CB C 18.096 0.3 1 428 48 51 ALA N N 124.050 0.3 1 429 49 52 MET H H 8.604 0.03 1 430 49 52 MET HA H 4.455 0.03 1 431 49 52 MET HB2 H 1.603 0.03 2 432 49 52 MET HB3 H 2.238 0.03 2 433 49 52 MET HE H 1.939 0.03 1 434 49 52 MET HG2 H 2.327 0.03 2 435 49 52 MET C C 179.682 0.3 1 436 49 52 MET CA C 56.526 0.3 1 437 49 52 MET CB C 34.800 0.3 1 438 49 52 MET CE C 21.372 0.3 1 439 49 52 MET CG C 33.725 0.3 1 440 49 52 MET N N 117.273 0.3 1 441 50 53 MET H H 7.891 0.03 1 442 50 53 MET HA H 4.876 0.03 1 443 50 53 MET HB2 H 1.887 0.03 2 444 50 53 MET HB3 H 2.074 0.03 2 445 50 53 MET HE H 1.992 0.03 1 446 50 53 MET HG2 H 2.586 0.03 2 447 50 53 MET HG3 H 2.248 0.03 2 448 50 53 MET C C 179.223 0.3 1 449 50 53 MET CA C 55.034 0.3 1 450 50 53 MET CB C 29.219 0.3 1 451 50 53 MET CE C 16.400 0.3 1 452 50 53 MET CG C 33.682 0.3 1 453 50 53 MET N N 119.051 0.3 1 454 51 54 GLU H H 8.384 0.03 1 455 51 54 GLU HA H 3.929 0.03 1 456 51 54 GLU HB2 H 2.204 0.03 2 457 51 54 GLU HB3 H 2.136 0.03 2 458 51 54 GLU HG2 H 2.207 0.03 2 459 51 54 GLU C C 180.816 0.3 1 460 51 54 GLU CA C 59.926 0.3 1 461 51 54 GLU CB C 29.226 0.3 1 462 51 54 GLU CG C 36.609 0.3 1 463 51 54 GLU N N 125.707 0.3 1 464 52 55 GLU H H 7.530 0.03 1 465 52 55 GLU HA H 4.148 0.03 1 466 52 55 GLU HB2 H 2.235 0.03 2 467 52 55 GLU HB3 H 2.133 0.03 2 468 52 55 GLU HG2 H 2.353 0.03 2 469 52 55 GLU HG3 H 2.685 0.03 2 470 52 55 GLU C C 175.150 0.3 1 471 52 55 GLU CA C 59.316 0.3 1 472 52 55 GLU CB C 30.350 0.3 1 473 52 55 GLU CG C 37.069 0.3 1 474 52 55 GLU N N 117.664 0.3 1 475 53 56 VAL H H 7.220 0.03 1 476 53 56 VAL HA H 4.742 0.03 1 477 53 56 VAL HB H 2.776 0.03 1 478 53 56 VAL HG1 H 1.092 0.03 2 479 53 56 VAL HG2 H 0.998 0.03 2 480 53 56 VAL C C 175.820 0.3 1 481 53 56 VAL CA C 59.669 0.3 1 482 53 56 VAL CB C 30.563 0.3 1 483 53 56 VAL CG1 C 19.926 0.3 1 484 53 56 VAL CG2 C 21.282 0.3 1 485 53 56 VAL N N 108.498 0.3 1 486 54 57 GLY H H 7.832 0.03 1 487 54 57 GLY HA2 H 4.082 0.03 2 488 54 57 GLY HA3 H 3.852 0.03 2 489 54 57 GLY C C 174.483 0.3 1 490 54 57 GLY CA C 46.336 0.3 1 491 54 57 GLY N N 109.351 0.3 1 492 55 58 ILE H H 7.891 0.03 1 493 55 58 ILE HA H 4.120 0.03 1 494 55 58 ILE HB H 1.118 0.03 1 495 55 58 ILE HD1 H 0.548 0.03 1 496 55 58 ILE HG12 H 1.441 0.03 1 497 55 58 ILE HG13 H 0.898 0.03 1 498 55 58 ILE HG2 H 0.416 0.03 1 499 55 58 ILE C C 173.604 0.3 1 500 55 58 ILE CA C 60.648 0.3 1 501 55 58 ILE CB C 41.122 0.3 1 502 55 58 ILE CD1 C 14.824 0.3 1 503 55 58 ILE CG1 C 27.304 0.3 1 504 55 58 ILE CG2 C 16.788 0.3 1 505 55 58 ILE N N 122.075 0.3 1 506 56 59 ASP H H 8.722 0.03 1 507 56 59 ASP HA H 4.719 0.03 1 508 56 59 ASP HB2 H 2.599 0.03 2 509 56 59 ASP HB3 H 2.856 0.03 2 510 56 59 ASP C C 177.442 0.3 1 511 56 59 ASP CA C 52.466 0.3 1 512 56 59 ASP CB C 40.977 0.3 1 513 56 59 ASP N N 127.622 0.3 1 514 57 60 ILE H H 8.420 0.03 1 515 57 60 ILE HA H 4.502 0.03 1 516 57 60 ILE HB H 2.215 0.03 1 517 57 60 ILE HD1 H 0.559 0.03 1 518 57 60 ILE HG12 H 1.050 0.03 1 519 57 60 ILE HG2 H 0.702 0.03 1 520 57 60 ILE C C 176.789 0.3 1 521 57 60 ILE CA C 61.022 0.3 1 522 57 60 ILE CB C 37.970 0.3 1 523 57 60 ILE CD1 C 14.880 0.3 1 524 57 60 ILE CG1 C 27.615 0.3 1 525 57 60 ILE CG2 C 18.806 0.3 1 526 57 60 ILE N N 120.152 0.3 1 527 58 61 SER H H 8.663 0.03 1 528 58 61 SER HA H 3.807 0.03 1 529 58 61 SER HB2 H 3.918 0.03 2 530 58 61 SER C C 175.229 0.3 1 531 58 61 SER CA C 61.782 0.3 1 532 58 61 SER CB C 63.109 0.3 1 533 58 61 SER N N 119.483 0.3 1 534 59 62 GLY H H 8.613 0.03 1 535 59 62 GLY HA2 H 3.652 0.03 2 536 59 62 GLY HA3 H 4.228 0.03 2 537 59 62 GLY C C 174.728 0.3 1 538 59 62 GLY CA C 44.947 0.3 1 539 59 62 GLY N N 111.402 0.3 1 540 60 63 GLN H H 7.277 0.03 1 541 60 63 GLN HA H 4.296 0.03 1 542 60 63 GLN HB2 H 2.025 0.03 2 543 60 63 GLN HB3 H 2.229 0.03 2 544 60 63 GLN HE21 H 7.337 0.03 2 545 60 63 GLN HE22 H 6.724 0.03 2 546 60 63 GLN HG2 H 2.316 0.03 2 547 60 63 GLN C C 176.086 0.3 1 548 60 63 GLN CA C 56.554 0.3 1 549 60 63 GLN CB C 29.311 0.3 1 550 60 63 GLN CG C 35.500 0.3 1 551 60 63 GLN N N 120.631 0.3 1 552 60 63 GLN NE2 N 108.727 0.3 1 553 61 64 THR H H 8.495 0.03 1 554 61 64 THR HA H 4.504 0.03 1 555 61 64 THR HB H 4.262 0.03 1 556 61 64 THR HG2 H 1.181 0.03 1 557 61 64 THR C C 173.846 0.3 1 558 61 64 THR CA C 60.723 0.3 1 559 61 64 THR CB C 71.336 0.3 1 560 61 64 THR CG2 C 21.813 0.3 1 561 61 64 THR N N 114.687 0.3 1 562 62 65 SER H H 8.467 0.03 1 563 62 65 SER HA H 4.720 0.03 1 564 62 65 SER HB2 H 3.554 0.03 2 565 62 65 SER HB3 H 3.726 0.03 2 566 62 65 SER C C 173.572 0.3 1 567 62 65 SER CA C 56.885 0.3 1 568 62 65 SER CB C 64.138 0.3 1 569 62 65 SER N N 118.062 0.3 1 570 63 66 ASP H H 8.722 0.03 1 571 63 66 ASP HA H 5.134 0.03 1 572 63 66 ASP HB2 H 2.706 0.03 2 573 63 66 ASP CA C 52.989 0.3 1 574 63 66 ASP CB C 42.449 0.3 1 575 63 66 ASP N N 126.978 0.3 1 576 64 67 PRO HA H 4.743 0.03 1 577 64 67 PRO HB2 H 2.097 0.03 2 578 64 67 PRO HB3 H 2.294 0.03 2 579 64 67 PRO HD2 H 3.827 0.03 2 580 64 67 PRO HD3 H 3.604 0.03 2 581 64 67 PRO HG2 H 2.036 0.03 2 582 64 67 PRO HG3 H 1.983 0.03 2 583 64 67 PRO CA C 62.472 0.3 1 584 64 67 PRO CB C 32.444 0.3 1 585 64 67 PRO CD C 50.777 0.3 1 586 64 67 PRO CG C 27.800 0.3 1 587 65 68 ILE H H 8.339 0.03 1 588 65 68 ILE HA H 4.057 0.03 1 589 65 68 ILE HB H 1.352 0.03 1 590 65 68 ILE HD1 H -0.427 0.03 1 591 65 68 ILE HG12 H 0.678 0.03 1 592 65 68 ILE HG13 H 0.898 0.03 1 593 65 68 ILE HG2 H 0.748 0.03 1 594 65 68 ILE C C 176.677 0.3 1 595 65 68 ILE CA C 64.339 0.3 1 596 65 68 ILE CB C 38.923 0.3 1 597 65 68 ILE CD1 C 13.087 0.3 1 598 65 68 ILE CG1 C 29.630 0.3 1 599 65 68 ILE CG2 C 16.465 0.3 1 600 65 68 ILE N N 123.850 0.3 1 601 66 69 GLU H H 8.864 0.03 1 602 66 69 GLU HA H 4.382 0.03 1 603 66 69 GLU HB2 H 2.118 0.03 2 604 66 69 GLU HG2 H 2.291 0.03 2 605 66 69 GLU HG3 H 2.341 0.03 2 606 66 69 GLU C C 176.680 0.3 1 607 66 69 GLU CA C 58.522 0.3 1 608 66 69 GLU CB C 28.647 0.3 1 609 66 69 GLU CG C 36.300 0.3 1 610 66 69 GLU N N 120.579 0.3 1 611 67 70 ASN H H 7.929 0.03 1 612 67 70 ASN HA H 4.411 0.03 1 613 67 70 ASN HB2 H 2.321 0.03 2 614 67 70 ASN HB3 H 2.265 0.03 2 615 67 70 ASN HD21 H 6.931 0.03 2 616 67 70 ASN HD22 H 7.251 0.03 2 617 67 70 ASN C C 174.199 0.3 1 618 67 70 ASN CA C 53.783 0.3 1 619 67 70 ASN CB C 37.646 0.3 1 620 67 70 ASN N N 119.051 0.3 1 621 67 70 ASN ND2 N 110.763 0.3 1 622 68 71 PHE H H 8.116 0.03 1 623 68 71 PHE HA H 4.903 0.03 1 624 68 71 PHE HB2 H 3.029 0.03 2 625 68 71 PHE HB3 H 3.420 0.03 2 626 68 71 PHE HD1 H 7.362 0.03 3 627 68 71 PHE HE1 H 7.230 0.03 3 628 68 71 PHE HZ H 7.406 0.03 1 629 68 71 PHE C C 173.321 0.3 1 630 68 71 PHE CA C 57.344 0.3 1 631 68 71 PHE CB C 42.549 0.3 1 632 68 71 PHE CD1 C 132.958 0.3 3 633 68 71 PHE CE1 C 131.795 0.3 3 634 68 71 PHE CZ C 130.061 0.3 1 635 68 71 PHE N N 119.771 0.3 1 636 69 72 ASN H H 9.170 0.03 1 637 69 72 ASN HA H 5.006 0.03 1 638 69 72 ASN HB2 H 2.696 0.03 2 639 69 72 ASN HB3 H 2.928 0.03 2 640 69 72 ASN HD21 H 6.961 0.03 2 641 69 72 ASN HD22 H 7.534 0.03 2 642 69 72 ASN C C 175.297 0.3 1 643 69 72 ASN CA C 51.398 0.3 1 644 69 72 ASN CB C 39.765 0.3 1 645 69 72 ASN N N 120.722 0.3 1 646 69 72 ASN ND2 N 114.262 0.3 1 647 70 73 ALA H H 8.355 0.03 1 648 70 73 ALA HA H 2.178 0.03 1 649 70 73 ALA HB H -0.190 0.03 1 650 70 73 ALA C C 177.785 0.3 1 651 70 73 ALA CA C 54.731 0.3 1 652 70 73 ALA CB C 17.873 0.3 1 653 70 73 ALA N N 130.545 0.3 1 654 71 74 ASP H H 7.560 0.03 1 655 71 74 ASP HA H 4.249 0.03 1 656 71 74 ASP HB2 H 2.388 0.03 2 657 71 74 ASP HB3 H 2.518 0.03 2 658 71 74 ASP C C 177.497 0.3 1 659 71 74 ASP CA C 55.250 0.3 1 660 71 74 ASP CB C 40.389 0.3 1 661 71 74 ASP N N 110.971 0.3 1 662 72 75 ASP H H 7.714 0.03 1 663 72 75 ASP HA H 4.330 0.03 1 664 72 75 ASP HB2 H 2.322 0.03 2 665 72 75 ASP HB3 H 2.809 0.03 2 666 72 75 ASP C C 175.678 0.3 1 667 72 75 ASP CA C 55.142 0.3 1 668 72 75 ASP CB C 40.758 0.3 1 669 72 75 ASP N N 117.859 0.3 1 670 73 76 TYR H H 7.733 0.03 1 671 73 76 TYR HA H 4.114 0.03 1 672 73 76 TYR HB2 H 2.784 0.03 2 673 73 76 TYR HD1 H 7.066 0.03 3 674 73 76 TYR HE1 H 6.922 0.03 3 675 73 76 TYR C C 173.797 0.3 1 676 73 76 TYR CA C 59.376 0.3 1 677 73 76 TYR CB C 40.337 0.3 1 678 73 76 TYR CD1 C 131.438 0.3 3 679 73 76 TYR CE1 C 118.198 0.3 3 680 73 76 TYR N N 118.472 0.3 1 681 74 77 ASP H H 8.519 0.03 1 682 74 77 ASP HA H 4.964 0.03 1 683 74 77 ASP HB2 H 2.621 0.03 2 684 74 77 ASP HB3 H 2.926 0.03 2 685 74 77 ASP C C 174.623 0.3 1 686 74 77 ASP CA C 56.089 0.3 1 687 74 77 ASP CB C 44.850 0.3 1 688 74 77 ASP N N 119.889 0.3 1 689 75 78 VAL H H 7.880 0.03 1 690 75 78 VAL HA H 4.591 0.03 1 691 75 78 VAL HB H 1.941 0.03 1 692 75 78 VAL HG1 H 0.836 0.03 2 693 75 78 VAL HG2 H 0.730 0.03 2 694 75 78 VAL C C 173.604 0.3 1 695 75 78 VAL CA C 60.362 0.3 1 696 75 78 VAL CB C 35.586 0.3 1 697 75 78 VAL CG1 C 20.396 0.3 1 698 75 78 VAL CG2 C 21.812 0.3 1 699 75 78 VAL N N 116.721 0.3 1 700 76 79 VAL H H 8.375 0.03 1 701 76 79 VAL HA H 4.753 0.03 1 702 76 79 VAL HB H 2.332 0.03 1 703 76 79 VAL HG1 H 1.046 0.03 2 704 76 79 VAL HG2 H 1.250 0.03 2 705 76 79 VAL C C 172.942 0.3 1 706 76 79 VAL CA C 61.084 0.3 1 707 76 79 VAL CB C 35.365 0.3 1 708 76 79 VAL CG1 C 21.000 0.3 1 709 76 79 VAL CG2 C 20.550 0.3 1 710 76 79 VAL N N 128.708 0.3 1 711 77 80 ILE H H 8.716 0.03 1 712 77 80 ILE HA H 4.392 0.03 1 713 77 80 ILE HB H 1.408 0.03 1 714 77 80 ILE HD1 H 0.304 0.03 1 715 77 80 ILE HG12 H 0.509 0.03 1 716 77 80 ILE HG13 H 0.706 0.03 1 717 77 80 ILE HG2 H -1.030 0.03 1 718 77 80 ILE C C 172.942 0.3 1 719 77 80 ILE CA C 56.416 0.3 1 720 77 80 ILE CB C 38.349 0.3 1 721 77 80 ILE CD1 C 11.120 0.3 1 722 77 80 ILE CG1 C 25.507 0.3 1 723 77 80 ILE CG2 C 14.190 0.3 1 724 77 80 ILE N N 126.626 0.3 1 725 78 81 SER H H 8.548 0.03 1 726 78 81 SER HA H 5.159 0.03 1 727 78 81 SER HB2 H 3.645 0.03 2 728 78 81 SER HB3 H 3.965 0.03 2 729 78 81 SER CA C 56.683 0.3 1 730 78 81 SER CB C 64.379 0.3 1 731 78 81 SER N N 120.781 0.3 1 732 79 82 LEU H H 8.716 0.03 1 733 79 82 LEU HA H 4.976 0.03 1 734 79 82 LEU HB2 H 1.615 0.03 2 735 79 82 LEU HB3 H 2.056 0.03 2 736 79 82 LEU HG H 0.724 0.03 1 737 79 82 LEU CA C 55.800 0.3 1 738 79 82 LEU CB C 44.943 0.3 1 739 79 82 LEU CG C 27.564 0.3 1 740 79 82 LEU N N 126.626 0.3 1 741 80 83 CYS H H 7.327 0.03 1 742 80 83 CYS HA H 4.082 0.03 1 743 80 83 CYS C C 175.733 0.3 1 744 80 83 CYS CA C 58.599 0.3 1 745 82 85 SER H H 7.676 0.03 1 746 82 85 SER HA H 4.488 0.03 1 747 82 85 SER HB2 H 3.937 0.03 2 748 82 85 SER C C 175.752 0.3 1 749 82 85 SER CA C 58.864 0.3 1 750 82 85 SER CB C 63.716 0.3 1 751 82 85 SER N N 118.378 0.3 1 752 83 86 GLY H H 8.840 0.03 1 753 83 86 GLY HA2 H 3.910 0.03 2 754 83 86 GLY HA3 H 3.820 0.03 2 755 83 86 GLY C C 173.247 0.3 1 756 83 86 GLY CA C 46.500 0.3 1 757 83 86 GLY N N 111.599 0.3 1 758 84 87 VAL H H 8.194 0.03 1 759 84 87 VAL HA H 3.994 0.03 1 760 84 87 VAL HB H 2.117 0.03 1 761 84 87 VAL HG2 H 0.881 0.03 2 762 84 87 VAL CA C 62.715 0.3 1 763 84 87 VAL CB C 32.024 0.3 1 764 84 87 VAL CG2 C 20.804 0.3 1 765 85 88 ASN H H 7.066 0.03 1 766 85 88 ASN HA H 4.726 0.03 1 767 85 88 ASN HB2 H 2.651 0.03 2 768 85 88 ASN HB3 H 2.865 0.03 2 769 85 88 ASN HD21 H 7.539 0.03 2 770 85 88 ASN HD22 H 6.914 0.03 2 771 85 88 ASN C C 174.640 0.3 1 772 85 88 ASN CA C 53.100 0.3 1 773 85 88 ASN CB C 38.470 0.3 1 774 85 88 ASN ND2 N 113.143 0.3 1 775 86 89 LEU H H 7.794 0.03 1 776 86 89 LEU HA H 4.451 0.03 1 777 86 89 LEU HB2 H 1.282 0.03 2 778 86 89 LEU HB3 H 1.536 0.03 2 779 86 89 LEU HD1 H 0.750 0.03 2 780 86 89 LEU HD2 H 0.599 0.03 2 781 86 89 LEU HG H 1.606 0.03 1 782 86 89 LEU C C 174.466 0.3 1 783 86 89 LEU CA C 52.897 0.3 1 784 86 89 LEU CB C 41.642 0.3 1 785 86 89 LEU CD1 C 25.646 0.3 1 786 86 89 LEU CD2 C 23.345 0.3 1 787 86 89 LEU CG C 26.993 0.3 1 788 86 89 LEU N N 122.659 0.3 1 789 87 90 PRO HA H 3.701 0.03 1 790 87 90 PRO HB2 H 2.102 0.03 2 791 87 90 PRO HB3 H 2.708 0.03 2 792 87 90 PRO HD2 H 3.428 0.03 2 793 87 90 PRO HD3 H 3.921 0.03 2 794 87 90 PRO HG2 H 2.224 0.03 2 795 87 90 PRO HG3 H 2.278 0.03 2 796 87 90 PRO CA C 61.594 0.3 1 797 87 90 PRO CB C 31.407 0.3 1 798 87 90 PRO CD C 50.286 0.3 1 799 87 90 PRO CG C 28.146 0.3 1 800 88 91 PRO HA H 4.181 0.03 1 801 88 91 PRO HB2 H 1.923 0.03 2 802 88 91 PRO HB3 H 2.296 0.03 2 803 88 91 PRO HD2 H 3.808 0.03 2 804 88 91 PRO HG2 H 1.940 0.03 2 805 88 91 PRO C C 178.839 0.3 1 806 88 91 PRO CA C 65.070 0.3 1 807 88 91 PRO CB C 32.096 0.3 1 808 88 91 PRO CD C 50.673 0.3 1 809 88 91 PRO CG C 27.539 0.3 1 810 89 92 GLU H H 9.832 0.03 1 811 89 92 GLU HA H 3.925 0.03 1 812 89 92 GLU HB2 H 1.792 0.03 2 813 89 92 GLU HB3 H 1.590 0.03 2 814 89 92 GLU HG2 H 2.004 0.03 2 815 89 92 GLU HG3 H 2.076 0.03 2 816 89 92 GLU C C 177.670 0.3 1 817 89 92 GLU CA C 59.004 0.3 1 818 89 92 GLU CB C 27.615 0.3 1 819 89 92 GLU CG C 36.116 0.3 1 820 89 92 GLU N N 118.775 0.3 1 821 90 93 TRP H H 7.887 0.03 1 822 90 93 TRP HA H 4.239 0.03 1 823 90 93 TRP HB2 H 3.016 0.03 2 824 90 93 TRP HB3 H 3.348 0.03 2 825 90 93 TRP HD1 H 7.097 0.03 1 826 90 93 TRP HE1 H 10.398 0.03 1 827 90 93 TRP HE3 H 7.595 0.03 1 828 90 93 TRP HH2 H 6.325 0.03 1 829 90 93 TRP HZ2 H 7.308 0.03 1 830 90 93 TRP HZ3 H 7.150 0.03 1 831 90 93 TRP C C 176.334 0.3 1 832 90 93 TRP CA C 59.659 0.3 1 833 90 93 TRP CB C 30.187 0.3 1 834 90 93 TRP CE3 C 120.286 0.3 1 835 90 93 TRP N N 118.437 0.3 1 836 90 93 TRP NE1 N 129.879 0.3 1 837 91 94 VAL H H 7.098 0.03 1 838 91 94 VAL HA H 4.234 0.03 1 839 91 94 VAL HB H 1.682 0.03 1 840 91 94 VAL HG1 H 0.164 0.03 2 841 91 94 VAL HG2 H 0.694 0.03 2 842 91 94 VAL C C 176.930 0.3 1 843 91 94 VAL CA C 60.502 0.3 1 844 91 94 VAL CB C 31.143 0.3 1 845 91 94 VAL CG1 C 20.975 0.3 1 846 91 94 VAL CG2 C 19.554 0.3 1 847 91 94 VAL N N 109.892 0.3 1 848 92 95 THR H H 7.060 0.03 1 849 92 95 THR HA H 4.490 0.03 1 850 92 95 THR HB H 4.478 0.03 1 851 92 95 THR HG2 H 1.126 0.03 1 852 92 95 THR C C 175.546 0.3 1 853 92 95 THR CA C 61.234 0.3 1 854 92 95 THR CB C 68.760 0.3 1 855 92 95 THR CG2 C 21.586 0.3 1 856 92 95 THR N N 111.141 0.3 1 857 93 96 GLN H H 8.014 0.03 1 858 93 96 GLN HA H 4.398 0.03 1 859 93 96 GLN HB2 H 1.805 0.03 2 860 93 96 GLN HB3 H 2.533 0.03 2 861 93 96 GLN HE21 H 7.370 0.03 2 862 93 96 GLN HE22 H 6.744 0.03 2 863 93 96 GLN HG2 H 2.172 0.03 2 864 93 96 GLN HG3 H 2.492 0.03 2 865 93 96 GLN C C 175.410 0.3 1 866 93 96 GLN CA C 54.538 0.3 1 867 93 96 GLN CB C 26.835 0.3 1 868 93 96 GLN CG C 33.086 0.3 1 869 93 96 GLN N N 121.035 0.3 1 870 93 96 GLN NE2 N 114.132 0.3 1 871 94 97 GLU H H 8.342 0.03 1 872 94 97 GLU HA H 3.936 0.03 1 873 94 97 GLU HB2 H 2.173 0.03 2 874 94 97 GLU HB3 H 1.895 0.03 2 875 94 97 GLU HG2 H 2.130 0.03 2 876 94 97 GLU HG3 H 2.360 0.03 2 877 94 97 GLU C C 177.391 0.3 1 878 94 97 GLU CA C 60.673 0.3 1 879 94 97 GLU CB C 29.421 0.3 1 880 94 97 GLU CG C 37.802 0.3 1 881 94 97 GLU N N 121.871 0.3 1 882 95 98 ILE H H 7.769 0.03 1 883 95 98 ILE HA H 4.468 0.03 1 884 95 98 ILE HB H 1.805 0.03 1 885 95 98 ILE HD1 H 0.833 0.03 1 886 95 98 ILE HG12 H 1.527 0.03 1 887 95 98 ILE HG13 H 1.232 0.03 1 888 95 98 ILE HG2 H 0.842 0.03 1 889 95 98 ILE C C 175.557 0.3 1 890 95 98 ILE CA C 60.500 0.3 1 891 95 98 ILE CB C 41.339 0.3 1 892 95 98 ILE CD1 C 12.990 0.3 1 893 95 98 ILE CG1 C 27.832 0.3 1 894 95 98 ILE CG2 C 17.758 0.3 1 895 95 98 ILE N N 114.854 0.3 1 896 96 99 PHE H H 8.324 0.03 1 897 96 99 PHE HA H 5.791 0.03 1 898 96 99 PHE HB2 H 2.762 0.03 2 899 96 99 PHE HB3 H 3.430 0.03 2 900 96 99 PHE HD1 H 7.174 0.03 3 901 96 99 PHE CA C 57.383 0.3 1 902 96 99 PHE CB C 42.200 0.3 1 903 96 99 PHE CD1 C 131.493 0.3 3 904 96 99 PHE N N 129.596 0.3 1 905 97 100 GLU H H 7.569 0.03 1 906 97 100 GLU HA H 4.299 0.03 1 907 97 100 GLU HB2 H 1.704 0.03 2 908 97 100 GLU HB3 H 1.989 0.03 2 909 97 100 GLU HG2 H 2.019 0.03 2 910 97 100 GLU HG3 H 2.250 0.03 2 911 97 100 GLU C C 172.256 0.3 1 912 97 100 GLU CA C 54.858 0.3 1 913 97 100 GLU CB C 34.687 0.3 1 914 97 100 GLU CG C 36.061 0.3 1 915 97 100 GLU N N 124.306 0.3 1 916 98 101 ASP H H 8.333 0.03 1 917 98 101 ASP HA H 5.195 0.03 1 918 98 101 ASP HB2 H 2.783 0.03 2 919 98 101 ASP HB3 H 2.415 0.03 2 920 98 101 ASP C C 176.245 0.3 1 921 98 101 ASP CA C 52.135 0.3 1 922 98 101 ASP CB C 43.092 0.3 1 923 98 101 ASP N N 120.706 0.3 1 924 99 102 TRP H H 8.882 0.03 1 925 99 102 TRP HA H 4.968 0.03 1 926 99 102 TRP HB2 H 2.892 0.03 2 927 99 102 TRP HB3 H 3.202 0.03 2 928 99 102 TRP HD1 H 6.858 0.03 1 929 99 102 TRP HE1 H 11.475 0.03 1 930 99 102 TRP HE3 H 7.226 0.03 1 931 99 102 TRP HH2 H 6.902 0.03 1 932 99 102 TRP HZ2 H 7.334 0.03 1 933 99 102 TRP HZ3 H 7.049 0.03 1 934 99 102 TRP C C 176.174 0.3 1 935 99 102 TRP CA C 54.447 0.3 1 936 99 102 TRP CB C 30.685 0.3 1 937 99 102 TRP CD1 C 123.867 0.3 1 938 99 102 TRP CE3 C 120.628 0.3 1 939 99 102 TRP CH2 C 122.773 0.3 1 940 99 102 TRP CZ2 C 115.356 0.3 1 941 99 102 TRP N N 125.954 0.3 1 942 99 102 TRP NE1 N 132.890 0.3 1 943 100 103 GLN H H 8.595 0.03 1 944 100 103 GLN HA H 4.006 0.03 1 945 100 103 GLN HB2 H 1.972 0.03 2 946 100 103 GLN HB3 H 2.028 0.03 2 947 100 103 GLN HE21 H 6.745 0.03 2 948 100 103 GLN HE22 H 7.624 0.03 2 949 100 103 GLN HG2 H 2.246 0.03 2 950 100 103 GLN C C 177.981 0.3 1 951 100 103 GLN CA C 56.123 0.3 1 952 100 103 GLN CB C 27.846 0.3 1 953 100 103 GLN CG C 33.800 0.3 1 954 100 103 GLN NE2 N 113.462 0.3 1 955 101 104 LEU H H 7.984 0.03 1 956 101 104 LEU HA H 4.530 0.03 1 957 101 104 LEU HB2 H 1.360 0.03 2 958 101 104 LEU HB3 H 1.716 0.03 2 959 101 104 LEU HD1 H 0.909 0.03 2 960 101 104 LEU HD2 H 1.076 0.03 2 961 101 104 LEU HG H 1.621 0.03 1 962 101 104 LEU C C 177.017 0.3 1 963 101 104 LEU CA C 53.593 0.3 1 964 101 104 LEU CB C 45.250 0.3 1 965 101 104 LEU CD1 C 23.916 0.3 1 966 101 104 LEU CD2 C 28.450 0.3 1 967 101 104 LEU CG C 27.050 0.3 1 968 101 104 LEU N N 124.836 0.3 1 969 102 105 GLU H H 9.012 0.03 1 970 102 105 GLU HA H 3.948 0.03 1 971 102 105 GLU HB2 H 1.684 0.03 2 972 102 105 GLU HB3 H 1.789 0.03 2 973 102 105 GLU HG2 H 2.020 0.03 2 974 102 105 GLU HG3 H 2.075 0.03 2 975 102 105 GLU C C 173.990 0.3 1 976 102 105 GLU CA C 56.384 0.3 1 977 102 105 GLU CB C 30.084 0.3 1 978 102 105 GLU CG C 36.332 0.3 1 979 102 105 GLU N N 126.408 0.3 1 980 103 106 ASP H H 8.353 0.03 1 981 103 106 ASP HA H 4.344 0.03 1 982 103 106 ASP HB2 H 2.446 0.03 2 983 103 106 ASP HB3 H 2.985 0.03 2 984 103 106 ASP C C 176.207 0.3 1 985 103 106 ASP CA C 50.742 0.3 1 986 103 106 ASP CB C 41.802 0.3 1 987 103 106 ASP N N 121.208 0.3 1 988 104 107 PRO HA H 3.916 0.03 1 989 104 107 PRO HB2 H 1.069 0.03 2 990 104 107 PRO HB3 H 0.368 0.03 2 991 104 107 PRO HD2 H 3.966 0.03 2 992 104 107 PRO HD3 H 4.152 0.03 2 993 104 107 PRO HG2 H 1.073 0.03 2 994 104 107 PRO HG3 H 1.396 0.03 2 995 104 107 PRO C C 174.565 0.3 1 996 104 107 PRO CA C 62.952 0.3 1 997 104 107 PRO CB C 31.240 0.3 1 998 104 107 PRO CD C 49.308 0.3 1 999 104 107 PRO CG C 25.855 0.3 1 1000 105 108 ASP H H 7.561 0.03 1 1001 105 108 ASP HA H 4.200 0.03 1 1002 105 108 ASP HB2 H 2.566 0.03 2 1003 105 108 ASP HB3 H 2.786 0.03 2 1004 105 108 ASP C C 177.965 0.3 1 1005 105 108 ASP CA C 56.989 0.3 1 1006 105 108 ASP CB C 39.630 0.3 1 1007 105 108 ASP N N 121.830 0.3 1 1008 106 109 GLY H H 8.765 0.03 1 1009 106 109 GLY HA2 H 3.878 0.03 2 1010 106 109 GLY HA3 H 4.192 0.03 2 1011 106 109 GLY C C 174.821 0.3 1 1012 106 109 GLY CA C 45.470 0.3 1 1013 106 109 GLY N N 112.649 0.3 1 1014 107 110 GLN H H 8.189 0.03 1 1015 107 110 GLN HA H 4.700 0.03 1 1016 107 110 GLN HB2 H 2.073 0.03 2 1017 107 110 GLN HB3 H 2.334 0.03 2 1018 107 110 GLN HE21 H 7.509 0.03 2 1019 107 110 GLN HE22 H 7.105 0.03 2 1020 107 110 GLN HG2 H 2.028 0.03 2 1021 107 110 GLN HG3 H 2.286 0.03 2 1022 107 110 GLN C C 175.042 0.3 1 1023 107 110 GLN CA C 54.417 0.3 1 1024 107 110 GLN CB C 29.790 0.3 1 1025 107 110 GLN CG C 34.244 0.3 1 1026 107 110 GLN N N 119.179 0.3 1 1027 107 110 GLN NE2 N 115.126 0.3 1 1028 108 111 SER H H 8.269 0.03 1 1029 108 111 SER HA H 4.489 0.03 1 1030 108 111 SER HB2 H 4.462 0.03 2 1031 108 111 SER HB3 H 4.119 0.03 2 1032 108 111 SER C C 175.096 0.3 1 1033 108 111 SER CA C 58.097 0.3 1 1034 108 111 SER CB C 65.190 0.3 1 1035 108 111 SER N N 114.978 0.3 1 1036 109 112 LEU H H 8.763 0.03 1 1037 109 112 LEU HA H 4.219 0.03 1 1038 109 112 LEU HB2 H 1.470 0.03 2 1039 109 112 LEU HB3 H 1.848 0.03 2 1040 109 112 LEU HD1 H 0.809 0.03 2 1041 109 112 LEU HD2 H 0.938 0.03 2 1042 109 112 LEU HG H 1.850 0.03 1 1043 109 112 LEU C C 179.012 0.3 1 1044 109 112 LEU CA C 58.145 0.3 1 1045 109 112 LEU CB C 41.045 0.3 1 1046 109 112 LEU CD1 C 22.629 0.3 1 1047 109 112 LEU CD2 C 25.391 0.3 1 1048 109 112 LEU CG C 26.768 0.3 1 1049 109 112 LEU N N 120.724 0.3 1 1050 110 113 GLU H H 8.342 0.03 1 1051 110 113 GLU HA H 4.106 0.03 1 1052 110 113 GLU HB2 H 2.082 0.03 2 1053 110 113 GLU HB3 H 1.993 0.03 2 1054 110 113 GLU HG2 H 2.306 0.03 2 1055 110 113 GLU C C 179.958 0.3 1 1056 110 113 GLU CA C 60.171 0.3 1 1057 110 113 GLU CB C 29.120 0.3 1 1058 110 113 GLU CG C 36.757 0.3 1 1059 110 113 GLU N N 117.932 0.3 1 1060 111 114 VAL H H 7.676 0.03 1 1061 111 114 VAL HA H 3.689 0.03 1 1062 111 114 VAL HB H 2.230 0.03 1 1063 111 114 VAL HG1 H 0.702 0.03 2 1064 111 114 VAL HG2 H 1.046 0.03 2 1065 111 114 VAL C C 178.518 0.3 1 1066 111 114 VAL CA C 66.693 0.3 1 1067 111 114 VAL CB C 31.005 0.3 1 1068 111 114 VAL CG1 C 20.566 0.3 1 1069 111 114 VAL CG2 C 22.688 0.3 1 1070 111 114 VAL N N 123.106 0.3 1 1071 112 115 PHE H H 8.263 0.03 1 1072 112 115 PHE HA H 3.730 0.03 1 1073 112 115 PHE HB2 H 3.140 0.03 2 1074 112 115 PHE HB3 H 3.284 0.03 2 1075 112 115 PHE HD1 H 7.066 0.03 3 1076 112 115 PHE HE1 H 7.208 0.03 3 1077 112 115 PHE HZ H 7.358 0.03 1 1078 112 115 PHE C C 179.686 0.3 1 1079 112 115 PHE CA C 63.162 0.3 1 1080 112 115 PHE CB C 40.269 0.3 1 1081 112 115 PHE CD1 C 131.438 0.3 3 1082 112 115 PHE CE1 C 131.792 0.3 3 1083 112 115 PHE N N 121.887 0.3 1 1084 113 116 ARG H H 8.748 0.03 1 1085 113 116 ARG HA H 3.842 0.03 1 1086 113 116 ARG HB2 H 1.835 0.03 2 1087 113 116 ARG HB3 H 1.900 0.03 2 1088 113 116 ARG HD2 H 3.224 0.03 2 1089 113 116 ARG HD3 H 3.131 0.03 2 1090 113 116 ARG HE H 8.987 0.03 1 1091 113 116 ARG HG2 H 1.492 0.03 2 1092 113 116 ARG HG3 H 2.100 0.03 2 1093 113 116 ARG C C 179.761 0.3 1 1094 113 116 ARG CA C 61.471 0.3 1 1095 113 116 ARG CB C 29.997 0.3 1 1096 113 116 ARG CD C 43.347 0.3 1 1097 113 116 ARG CG C 31.610 0.3 1 1098 113 116 ARG N N 117.596 0.3 1 1099 113 116 ARG NE N 108.319 0.3 1 1100 114 117 THR H H 8.262 0.03 1 1101 114 117 THR HA H 3.966 0.03 1 1102 114 117 THR HB H 4.438 0.03 1 1103 114 117 THR HG2 H 1.196 0.03 1 1104 114 117 THR C C 177.434 0.3 1 1105 114 117 THR CA C 66.977 0.3 1 1106 114 117 THR CB C 68.480 0.3 1 1107 114 117 THR CG2 C 21.390 0.3 1 1108 114 117 THR N N 121.473 0.3 1 1109 115 118 VAL H H 8.650 0.03 1 1110 115 118 VAL HA H 3.802 0.03 1 1111 115 118 VAL HB H 1.866 0.03 1 1112 115 118 VAL HG1 H 0.920 0.03 2 1113 115 118 VAL HG2 H 0.894 0.03 2 1114 115 118 VAL C C 177.634 0.3 1 1115 115 118 VAL CA C 67.053 0.3 1 1116 115 118 VAL CB C 31.600 0.3 1 1117 115 118 VAL CG1 C 21.213 0.3 1 1118 115 118 VAL CG2 C 23.125 0.3 1 1119 115 118 VAL N N 124.751 0.3 1 1120 116 119 ARG H H 8.795 0.03 1 1121 116 119 ARG HA H 4.097 0.03 1 1122 116 119 ARG HB2 H 2.500 0.03 2 1123 116 119 ARG HB3 H 1.898 0.03 2 1124 116 119 ARG HD2 H 2.778 0.03 2 1125 116 119 ARG HD3 H 3.502 0.03 2 1126 116 119 ARG HE H 8.575 0.03 1 1127 116 119 ARG HG2 H 2.252 0.03 2 1128 116 119 ARG HG3 H 1.906 0.03 2 1129 116 119 ARG C C 177.987 0.3 1 1130 116 119 ARG CA C 60.667 0.3 1 1131 116 119 ARG CB C 31.313 0.3 1 1132 116 119 ARG CD C 44.472 0.3 1 1133 116 119 ARG CG C 26.613 0.3 1 1134 116 119 ARG N N 121.623 0.3 1 1135 117 120 GLY H H 7.944 0.03 1 1136 117 120 GLY HA2 H 3.998 0.03 2 1137 117 120 GLY HA3 H 3.842 0.03 2 1138 117 120 GLY C C 176.896 0.3 1 1139 117 120 GLY CA C 47.267 0.3 1 1140 117 120 GLY N N 104.836 0.3 1 1141 118 121 GLN H H 7.911 0.03 1 1142 118 121 GLN HA H 4.089 0.03 1 1143 118 121 GLN HB2 H 1.902 0.03 2 1144 118 121 GLN HB3 H 2.420 0.03 2 1145 118 121 GLN HE21 H 7.236 0.03 2 1146 118 121 GLN HE22 H 6.592 0.03 2 1147 118 121 GLN HG2 H 2.342 0.03 2 1148 118 121 GLN HG3 H 2.546 0.03 2 1149 118 121 GLN C C 179.483 0.3 1 1150 118 121 GLN CA C 58.691 0.3 1 1151 118 121 GLN CB C 28.636 0.3 1 1152 118 121 GLN CG C 34.030 0.3 1 1153 118 121 GLN N N 123.568 0.3 1 1154 118 121 GLN NE2 N 109.996 0.3 1 1155 119 122 VAL H H 8.870 0.03 1 1156 119 122 VAL HA H 3.394 0.03 1 1157 119 122 VAL HB H 2.447 0.03 1 1158 119 122 VAL HG1 H 1.086 0.03 2 1159 119 122 VAL HG2 H 1.202 0.03 2 1160 119 122 VAL C C 176.876 0.3 1 1161 119 122 VAL CA C 67.268 0.3 1 1162 119 122 VAL CB C 31.300 0.3 1 1163 119 122 VAL CG1 C 22.712 0.3 1 1164 119 122 VAL CG2 C 24.448 0.3 1 1165 119 122 VAL N N 120.579 0.3 1 1166 120 123 LYS H H 8.016 0.03 1 1167 120 123 LYS HA H 2.634 0.03 1 1168 120 123 LYS HB2 H 1.462 0.03 2 1169 120 123 LYS HB3 H 0.669 0.03 2 1170 120 123 LYS HD2 H 1.446 0.03 2 1171 120 123 LYS HD3 H 1.392 0.03 2 1172 120 123 LYS HE2 H 2.800 0.03 2 1173 120 123 LYS HE3 H 2.906 0.03 2 1174 120 123 LYS HG2 H 0.336 0.03 2 1175 120 123 LYS HG3 H 0.882 0.03 2 1176 120 123 LYS C C 177.380 0.3 1 1177 120 123 LYS CA C 61.288 0.3 1 1178 120 123 LYS CB C 31.743 0.3 1 1179 120 123 LYS CD C 29.481 0.3 1 1180 120 123 LYS CE C 42.209 0.3 1 1181 120 123 LYS CG C 25.123 0.3 1 1182 120 123 LYS N N 121.035 0.3 1 1183 121 124 GLU H H 7.475 0.03 1 1184 121 124 GLU HA H 3.978 0.03 1 1185 121 124 GLU HB2 H 1.919 0.03 2 1186 121 124 GLU HB3 H 1.966 0.03 2 1187 121 124 GLU HG2 H 2.268 0.03 2 1188 121 124 GLU HG3 H 2.098 0.03 2 1189 121 124 GLU C C 179.168 0.3 1 1190 121 124 GLU CA C 59.247 0.3 1 1191 121 124 GLU CB C 29.628 0.3 1 1192 121 124 GLU CG C 36.294 0.3 1 1193 121 124 GLU N N 117.103 0.3 1 1194 122 125 ARG H H 7.597 0.03 1 1195 122 125 ARG HA H 3.536 0.03 1 1196 122 125 ARG HB2 H 1.140 0.03 2 1197 122 125 ARG HD2 H 2.202 0.03 2 1198 122 125 ARG HE H 6.758 0.03 1 1199 122 125 ARG HG2 H -0.514 0.03 2 1200 122 125 ARG HG3 H 0.980 0.03 2 1201 122 125 ARG C C 179.848 0.3 1 1202 122 125 ARG CA C 58.590 0.3 1 1203 122 125 ARG CB C 27.340 0.3 1 1204 122 125 ARG CD C 42.658 0.3 1 1205 122 125 ARG CG C 27.702 0.3 1 1206 122 125 ARG N N 118.646 0.3 1 1207 123 126 VAL H H 8.654 0.03 1 1208 123 126 VAL HA H 3.800 0.03 1 1209 123 126 VAL HB H 2.232 0.03 1 1210 123 126 VAL HG1 H 1.409 0.03 2 1211 123 126 VAL HG2 H 0.953 0.03 2 1212 123 126 VAL C C 177.475 0.3 1 1213 123 126 VAL CA C 67.763 0.3 1 1214 123 126 VAL CB C 30.758 0.3 1 1215 123 126 VAL CG1 C 24.638 0.3 1 1216 123 126 VAL CG2 C 22.157 0.3 1 1217 123 126 VAL N N 122.190 0.3 1 1218 124 127 GLU H H 8.791 0.03 1 1219 124 127 GLU HA H 3.790 0.03 1 1220 124 127 GLU HB2 H 1.897 0.03 2 1221 124 127 GLU HB3 H 2.180 0.03 2 1222 124 127 GLU HG2 H 2.129 0.03 2 1223 124 127 GLU HG3 H 2.362 0.03 2 1224 124 127 GLU C C 179.990 0.3 1 1225 124 127 GLU CA C 60.739 0.3 1 1226 124 127 GLU CB C 29.581 0.3 1 1227 124 127 GLU CG C 37.754 0.3 1 1228 124 127 GLU N N 121.289 0.3 1 1229 125 128 ASN H H 8.037 0.03 1 1230 125 128 ASN HA H 4.406 0.03 1 1231 125 128 ASN HB2 H 2.799 0.03 2 1232 125 128 ASN HB3 H 2.698 0.03 2 1233 125 128 ASN HD21 H 7.645 0.03 2 1234 125 128 ASN HD22 H 6.998 0.03 2 1235 125 128 ASN C C 177.116 0.3 1 1236 125 128 ASN CA C 56.208 0.3 1 1237 125 128 ASN CB C 38.483 0.3 1 1238 125 128 ASN N N 118.871 0.3 1 1239 125 128 ASN ND2 N 113.442 0.3 1 1240 126 129 LEU H H 8.130 0.03 1 1241 126 129 LEU HA H 4.266 0.03 1 1242 126 129 LEU HB2 H 2.042 0.03 2 1243 126 129 LEU HB3 H 2.462 0.03 2 1244 126 129 LEU HD1 H 1.060 0.03 2 1245 126 129 LEU HD2 H 1.040 0.03 2 1246 126 129 LEU HG H 1.560 0.03 1 1247 126 129 LEU C C 178.357 0.3 1 1248 126 129 LEU CA C 58.319 0.3 1 1249 126 129 LEU CB C 42.155 0.3 1 1250 126 129 LEU CD1 C 23.087 0.3 1 1251 126 129 LEU CD2 C 26.126 0.3 1 1252 126 129 LEU CG C 27.535 0.3 1 1253 126 129 LEU N N 123.008 0.3 1 1254 127 130 ILE H H 8.499 0.03 1 1255 127 130 ILE HA H 3.418 0.03 1 1256 127 130 ILE HB H 1.880 0.03 1 1257 127 130 ILE HD1 H 0.752 0.03 1 1258 127 130 ILE HG12 H 1.882 0.03 1 1259 127 130 ILE HG13 H 0.978 0.03 1 1260 127 130 ILE HG2 H 0.882 0.03 1 1261 127 130 ILE C C 178.357 0.3 1 1262 127 130 ILE CA C 65.611 0.3 1 1263 127 130 ILE CB C 37.792 0.3 1 1264 127 130 ILE CD1 C 14.603 0.3 1 1265 127 130 ILE CG1 C 30.737 0.3 1 1266 127 130 ILE CG2 C 17.631 0.3 1 1267 127 130 ILE N N 118.236 0.3 1 1268 128 131 ALA H H 7.700 0.03 1 1269 128 131 ALA HA H 4.172 0.03 1 1270 128 131 ALA HB H 1.520 0.03 1 1271 128 131 ALA C C 179.331 0.3 1 1272 128 131 ALA CA C 54.779 0.3 1 1273 128 131 ALA CB C 18.228 0.3 1 1274 128 131 ALA N N 121.429 0.3 1 1275 129 132 LYS H H 7.727 0.03 1 1276 129 132 LYS HA H 4.328 0.03 1 1277 129 132 LYS HB2 H 2.062 0.03 2 1278 129 132 LYS HB3 H 2.029 0.03 2 1279 129 132 LYS HD2 H 1.716 0.03 2 1280 129 132 LYS HE2 H 2.942 0.03 2 1281 129 132 LYS HG2 H 1.586 0.03 2 1282 129 132 LYS C C 178.554 0.3 1 1283 129 132 LYS CA C 57.974 0.3 1 1284 129 132 LYS CB C 33.366 0.3 1 1285 129 132 LYS CD C 29.791 0.3 1 1286 129 132 LYS CE C 42.063 0.3 1 1287 129 132 LYS CG C 25.062 0.3 1 1288 129 132 LYS N N 117.157 0.3 1 1289 130 133 ILE H H 7.598 0.03 1 1290 130 133 ILE HA H 4.569 0.03 1 1291 130 133 ILE HB H 2.114 0.03 1 1292 130 133 ILE HD1 H 0.676 0.03 1 1293 130 133 ILE HG12 H 1.322 0.03 1 1294 130 133 ILE HG13 H 1.512 0.03 1 1295 130 133 ILE HG2 H 0.876 0.03 1 1296 130 133 ILE C C 175.134 0.3 1 1297 130 133 ILE CA C 61.337 0.3 1 1298 130 133 ILE CB C 38.659 0.3 1 1299 130 133 ILE CD1 C 14.734 0.3 1 1300 130 133 ILE CG1 C 25.414 0.3 1 1301 130 133 ILE CG2 C 17.438 0.3 1 1302 130 133 ILE N N 112.588 0.3 1 1303 131 134 SER H H 7.547 0.03 1 1304 131 134 SER HA H 4.364 0.03 1 1305 131 134 SER HB2 H 3.812 0.03 2 1306 131 134 SER HB3 H 3.949 0.03 2 1307 131 134 SER C C 178.369 0.3 1 1308 131 134 SER CA C 60.758 0.3 1 1309 131 134 SER CB C 65.578 0.3 1 1310 131 134 SER N N 124.249 0.3 1 stop_ save_