data_17076 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; An arsenate reductase ; _BMRB_accession_number 17076 _BMRB_flat_file_name bmr17076.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" 689 "13C chemical shifts" 519 "15N chemical shifts" 133 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' 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 17074 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' TRIS 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' TRIS 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' 0.1 . 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 8.302 0.03 1 2 1 4 MET HA H 4.388 0.03 1 3 1 4 MET HB2 H 1.796 0.03 2 4 1 4 MET HB3 H 1.920 0.03 2 5 1 4 MET HE H 1.364 0.03 1 6 1 4 MET HG2 H 2.333 0.03 2 7 1 4 MET HG3 H 2.276 0.03 2 8 1 4 MET C C 175.846 0.3 1 9 1 4 MET CA C 55.860 0.3 1 10 1 4 MET CB C 33.887 0.3 1 11 1 4 MET CE C 21.095 0.3 1 12 1 4 MET CG C 31.580 0.3 1 13 1 4 MET N N 123.660 0.3 1 14 2 5 LYS H H 8.545 0.03 1 15 2 5 LYS HA H 4.366 0.03 1 16 2 5 LYS HB2 H 1.528 0.03 2 17 2 5 LYS HB3 H 1.843 0.03 2 18 2 5 LYS HD2 H 1.606 0.03 2 19 2 5 LYS HD3 H 1.545 0.03 2 20 2 5 LYS HE2 H 2.982 0.03 2 21 2 5 LYS HE3 H 3.040 0.03 2 22 2 5 LYS HG2 H 1.474 0.03 2 23 2 5 LYS HG3 H 1.612 0.03 2 24 2 5 LYS C C 175.500 0.3 1 25 2 5 LYS CA C 56.587 0.3 1 26 2 5 LYS CB C 33.978 0.3 1 27 2 5 LYS CD C 29.206 0.3 1 28 2 5 LYS CE C 42.340 0.3 1 29 2 5 LYS CG C 26.006 0.3 1 30 2 5 LYS N N 125.400 0.3 1 31 3 6 LYS H H 9.702 0.03 1 32 3 6 LYS HA H 5.080 0.03 1 33 3 6 LYS HB2 H 1.786 0.03 2 34 3 6 LYS HD2 H 1.546 0.03 2 35 3 6 LYS HE2 H 2.780 0.03 2 36 3 6 LYS HG2 H 1.326 0.03 2 37 3 6 LYS HG3 H 1.580 0.03 2 38 3 6 LYS C C 176.385 0.3 1 39 3 6 LYS CA C 56.000 0.3 1 40 3 6 LYS CB C 33.960 0.3 1 41 3 6 LYS CD C 28.988 0.3 1 42 3 6 LYS CE C 41.960 0.3 1 43 3 6 LYS CG C 25.400 0.3 1 44 3 6 LYS N N 123.868 0.3 1 45 4 7 VAL H H 9.022 0.03 1 46 4 7 VAL HA H 4.946 0.03 1 47 4 7 VAL HB H 1.800 0.03 1 48 4 7 VAL HG1 H 0.088 0.03 2 49 4 7 VAL HG2 H 0.684 0.03 2 50 4 7 VAL C C 172.999 0.3 1 51 4 7 VAL CA C 60.505 0.3 1 52 4 7 VAL CB C 34.595 0.3 1 53 4 7 VAL CG1 C 21.262 0.3 1 54 4 7 VAL CG2 C 21.262 0.3 1 55 4 7 VAL N N 126.850 0.3 1 56 5 8 MET H H 8.740 0.03 1 57 5 8 MET HA H 4.945 0.03 1 58 5 8 MET HB2 H 1.032 0.03 2 59 5 8 MET HB3 H 1.665 0.03 2 60 5 8 MET HE H 0.562 0.03 1 61 5 8 MET HG2 H 1.550 0.03 2 62 5 8 MET C C 174.153 0.3 1 63 5 8 MET CA C 52.418 0.3 1 64 5 8 MET CB C 34.999 0.3 1 65 5 8 MET CE C 17.564 0.3 1 66 5 8 MET CG C 32.438 0.3 1 67 5 8 MET N N 126.608 0.3 1 68 6 9 PHE H H 8.116 0.03 1 69 6 9 PHE HA H 5.120 0.03 1 70 6 9 PHE HB2 H 2.606 0.03 2 71 6 9 PHE HB3 H 2.533 0.03 2 72 6 9 PHE HD1 H 6.768 0.03 3 73 6 9 PHE HE1 H 6.929 0.03 3 74 6 9 PHE HZ H 6.840 0.03 1 75 6 9 PHE C C 174.538 0.3 1 76 6 9 PHE CA C 56.832 0.3 1 77 6 9 PHE CB C 42.396 0.3 1 78 6 9 PHE CD1 C 131.600 0.3 3 79 6 9 PHE N N 125.250 0.3 1 80 7 10 VAL H H 8.772 0.03 1 81 7 10 VAL HA H 5.338 0.03 1 82 7 10 VAL HB H 1.674 0.03 1 83 7 10 VAL HG1 H 0.646 0.03 2 84 7 10 VAL HG2 H 0.278 0.03 2 85 7 10 VAL C C 174.980 0.3 1 86 7 10 VAL CA C 60.389 0.3 1 87 7 10 VAL CB C 35.534 0.3 1 88 7 10 VAL CG1 C 20.806 0.3 1 89 7 10 VAL CG2 C 20.606 0.3 1 90 7 10 VAL N N 122.000 0.3 1 91 8 11 CYS H H 8.288 0.03 1 92 8 11 CYS HA H 5.486 0.03 1 93 8 11 CYS HB2 H 3.706 0.03 2 94 8 11 CYS HB3 H 3.028 0.03 2 95 8 11 CYS CA C 61.200 0.3 1 96 8 11 CYS CB C 30.032 0.3 1 97 8 11 CYS N N 123.660 0.3 1 98 10 13 ARG H H 8.141 0.03 1 99 10 13 ARG HA H 5.291 0.03 1 100 10 13 ARG HB2 H 1.926 0.03 2 101 10 13 ARG HB3 H 1.713 0.03 2 102 10 13 ARG HD2 H 3.222 0.03 2 103 10 13 ARG HG2 H 1.476 0.03 2 104 10 13 ARG HG3 H 1.594 0.03 2 105 10 13 ARG CA C 54.830 0.3 1 106 10 13 ARG CB C 30.820 0.3 1 107 10 13 ARG CD C 43.608 0.3 1 108 10 13 ARG CG C 27.834 0.3 1 109 11 14 ASN HD21 H 8.085 0.03 2 110 11 14 ASN HD22 H 7.711 0.03 2 111 11 14 ASN ND2 N 111.100 0.3 1 112 12 15 SER H H 8.740 0.03 1 113 12 15 SER HB2 H 3.986 0.03 2 114 12 15 SER CB C 62.910 0.3 1 115 13 16 CYS H H 8.598 0.03 1 116 14 17 ARG H H 7.959 0.03 1 117 14 17 ARG HA H 3.826 0.03 1 118 14 17 ARG HB2 H 1.491 0.03 2 119 14 17 ARG HD2 H 3.758 0.03 2 120 14 17 ARG CA C 62.760 0.3 1 121 14 17 ARG CB C 31.498 0.3 1 122 15 18 SER H H 9.436 0.03 1 123 15 18 SER HA H 3.825 0.03 1 124 15 18 SER HB2 H 4.037 0.03 2 125 15 18 SER HB3 H 3.040 0.03 2 126 15 18 SER CA C 62.330 0.3 1 127 15 18 SER N N 114.000 0.3 1 128 16 19 GLN H H 6.192 0.03 1 129 16 19 GLN HA H 4.046 0.03 1 130 16 19 GLN HB2 H 2.012 0.03 2 131 16 19 GLN HB3 H 1.626 0.03 2 132 16 19 GLN HE21 H 6.440 0.03 2 133 16 19 GLN HE22 H 6.322 0.03 2 134 16 19 GLN CA C 57.740 0.3 1 135 16 19 GLN CB C 26.800 0.3 1 136 16 19 GLN N N 121.105 0.3 1 137 16 19 GLN NE2 N 107.509 0.3 1 138 17 20 MET H H 8.006 0.03 1 139 17 20 MET HA H 3.858 0.03 1 140 17 20 MET HB2 H 2.112 0.03 2 141 17 20 MET HB3 H 2.342 0.03 2 142 17 20 MET HE H 0.775 0.03 1 143 17 20 MET HG2 H 2.962 0.03 2 144 17 20 MET C C 176.924 0.3 1 145 17 20 MET CA C 60.250 0.3 1 146 17 20 MET CB C 33.748 0.3 1 147 17 20 MET CE C 15.500 0.3 1 148 17 20 MET N N 118.650 0.3 1 149 18 21 ALA H H 7.735 0.03 1 150 18 21 ALA HA H 3.578 0.03 1 151 18 21 ALA HB H 0.422 0.03 1 152 18 21 ALA C C 177.539 0.3 1 153 18 21 ALA CA C 56.100 0.3 1 154 18 21 ALA CB C 16.815 0.3 1 155 18 21 ALA N N 120.648 0.3 1 156 19 22 GLU H H 7.845 0.03 1 157 19 22 GLU HA H 3.680 0.03 1 158 19 22 GLU HB2 H 1.930 0.03 2 159 19 22 GLU HG2 H 2.090 0.03 2 160 19 22 GLU C C 177.539 0.3 1 161 19 22 GLU CA C 59.786 0.3 1 162 19 22 GLU CB C 29.283 0.3 1 163 19 22 GLU CG C 34.960 0.3 1 164 19 22 GLU N N 118.600 0.3 1 165 20 23 GLY H H 7.869 0.03 1 166 20 23 GLY HA2 H 3.750 0.03 2 167 20 23 GLY HA3 H 3.222 0.03 2 168 20 23 GLY C C 176.154 0.3 1 169 20 23 GLY CA C 48.110 0.3 1 170 20 23 GLY N N 105.459 0.3 1 171 21 24 PHE H H 8.312 0.03 1 172 21 24 PHE HA H 4.388 0.03 1 173 21 24 PHE HB2 H 2.842 0.03 2 174 21 24 PHE HB3 H 3.040 0.03 2 175 21 24 PHE HD1 H 7.113 0.03 3 176 21 24 PHE HE1 H 7.410 0.03 3 177 21 24 PHE HZ H 7.387 0.03 1 178 21 24 PHE C C 177.809 0.3 1 179 21 24 PHE CA C 62.761 0.3 1 180 21 24 PHE CB C 39.415 0.3 1 181 21 24 PHE CD1 C 131.690 0.3 3 182 21 24 PHE CE1 C 132.300 0.3 3 183 21 24 PHE N N 120.160 0.3 1 184 22 25 ALA H H 9.248 0.03 1 185 22 25 ALA HA H 3.914 0.03 1 186 22 25 ALA HB H 1.679 0.03 1 187 22 25 ALA C C 179.464 0.3 1 188 22 25 ALA CA C 56.010 0.3 1 189 22 25 ALA CB C 19.831 0.3 1 190 22 25 ALA N N 123.160 0.3 1 191 23 26 LYS H H 8.788 0.03 1 192 23 26 LYS HA H 4.222 0.03 1 193 23 26 LYS HB2 H 1.868 0.03 2 194 23 26 LYS HB3 H 2.060 0.03 2 195 23 26 LYS HE2 H 2.942 0.03 2 196 23 26 LYS HG2 H 1.488 0.03 2 197 23 26 LYS HG3 H 1.756 0.03 2 198 23 26 LYS C C 177.732 0.3 1 199 23 26 LYS CA C 58.932 0.3 1 200 23 26 LYS CB C 32.012 0.3 1 201 23 26 LYS CG C 26.000 0.3 1 202 23 26 LYS N N 117.590 0.3 1 203 24 27 THR H H 7.208 0.03 1 204 24 27 THR HA H 4.258 0.03 1 205 24 27 THR HB H 4.249 0.03 1 206 24 27 THR HG2 H 1.362 0.03 1 207 24 27 THR C C 176.430 0.3 1 208 24 27 THR CA C 65.467 0.3 1 209 24 27 THR CB C 69.580 0.3 1 210 24 27 THR CG2 C 21.060 0.3 1 211 24 27 THR N N 114.650 0.3 1 212 25 28 LEU H H 8.766 0.03 1 213 25 28 LEU HA H 4.350 0.03 1 214 25 28 LEU HB2 H 1.619 0.03 2 215 25 28 LEU HD1 H 0.928 0.03 2 216 25 28 LEU HD2 H 1.002 0.03 2 217 25 28 LEU HG H 1.992 0.03 1 218 25 28 LEU C C 178.502 0.3 1 219 25 28 LEU CA C 56.869 0.3 1 220 25 28 LEU CB C 42.228 0.3 1 221 25 28 LEU CD1 C 25.520 0.3 1 222 25 28 LEU CD2 C 22.599 0.3 1 223 25 28 LEU CG C 27.500 0.3 1 224 25 28 LEU N N 121.400 0.3 1 225 26 29 GLY H H 7.868 0.03 1 226 26 29 GLY HA2 H 3.666 0.03 2 227 26 29 GLY HA3 H 4.238 0.03 2 228 26 29 GLY C C 173.460 0.3 1 229 26 29 GLY CA C 45.152 0.3 1 230 26 29 GLY N N 106.196 0.3 1 231 27 30 ALA H H 6.964 0.03 1 232 27 30 ALA HA H 4.310 0.03 1 233 27 30 ALA HB H 1.566 0.03 1 234 27 30 ALA C C 178.655 0.3 1 235 27 30 ALA CA C 54.289 0.3 1 236 27 30 ALA CB C 18.155 0.3 1 237 27 30 ALA N N 124.401 0.3 1 238 28 31 GLY H H 9.230 0.03 1 239 28 31 GLY HA2 H 3.780 0.03 2 240 28 31 GLY HA3 H 4.276 0.03 2 241 28 31 GLY C C 173.961 0.3 1 242 28 31 GLY CA C 45.825 0.3 1 243 28 31 GLY N N 112.651 0.3 1 244 29 32 LYS H H 8.421 0.03 1 245 29 32 LYS HA H 4.586 0.03 1 246 29 32 LYS HB2 H 1.752 0.03 2 247 29 32 LYS HB3 H 1.964 0.03 2 248 29 32 LYS HD2 H 1.638 0.03 2 249 29 32 LYS HD3 H 1.731 0.03 2 250 29 32 LYS HE2 H 3.000 0.03 2 251 29 32 LYS HG2 H 1.432 0.03 2 252 29 32 LYS C C 175.808 0.3 1 253 29 32 LYS CA C 57.468 0.3 1 254 29 32 LYS CB C 35.314 0.3 1 255 29 32 LYS CD C 29.380 0.3 1 256 29 32 LYS CE C 42.200 0.3 1 257 29 32 LYS CG C 25.316 0.3 1 258 29 32 LYS N N 118.968 0.3 1 259 30 33 ILE H H 7.659 0.03 1 260 30 33 ILE HA H 5.010 0.03 1 261 30 33 ILE HB H 1.786 0.03 1 262 30 33 ILE HD1 H 0.788 0.03 1 263 30 33 ILE HG12 H 1.348 0.03 1 264 30 33 ILE HG13 H 1.106 0.03 1 265 30 33 ILE HG2 H 0.888 0.03 1 266 30 33 ILE C C 173.499 0.3 1 267 30 33 ILE CA C 59.136 0.3 1 268 30 33 ILE CB C 42.531 0.3 1 269 30 33 ILE CD1 C 13.880 0.3 1 270 30 33 ILE CG1 C 25.461 0.3 1 271 30 33 ILE CG2 C 19.149 0.3 1 272 30 33 ILE N N 111.378 0.3 1 273 31 34 ALA H H 8.846 0.03 1 274 31 34 ALA HA H 4.929 0.03 1 275 31 34 ALA HB H 1.392 0.03 1 276 31 34 ALA C C 177.116 0.3 1 277 31 34 ALA CA C 50.893 0.3 1 278 31 34 ALA CB C 20.858 0.3 1 279 31 34 ALA N N 127.474 0.3 1 280 32 35 VAL H H 8.906 0.03 1 281 32 35 VAL HA H 5.200 0.03 1 282 32 35 VAL HB H 2.026 0.03 1 283 32 35 VAL HG1 H 1.156 0.03 2 284 32 35 VAL HG2 H 0.950 0.03 2 285 32 35 VAL C C 174.538 0.3 1 286 32 35 VAL CA C 61.562 0.3 1 287 32 35 VAL CB C 34.979 0.3 1 288 32 35 VAL CG1 C 22.839 0.3 1 289 32 35 VAL CG2 C 22.300 0.3 1 290 32 35 VAL N N 123.574 0.3 1 291 33 36 THR H H 8.866 0.03 1 292 33 36 THR HA H 4.506 0.03 1 293 33 36 THR HB H 3.862 0.03 1 294 33 36 THR HG2 H 1.082 0.03 1 295 33 36 THR C C 171.305 0.3 1 296 33 36 THR CA C 61.057 0.3 1 297 33 36 THR CB C 72.038 0.3 1 298 33 36 THR CG2 C 22.536 0.3 1 299 33 36 THR N N 123.600 0.3 1 300 34 37 SER H H 8.280 0.03 1 301 34 37 SER HA H 5.654 0.03 1 302 34 37 SER HB2 H 3.611 0.03 2 303 34 37 SER HB3 H 3.846 0.03 2 304 34 37 SER C C 172.883 0.3 1 305 34 37 SER CA C 57.627 0.3 1 306 34 37 SER CB C 66.709 0.3 1 307 34 37 SER N N 117.560 0.3 1 308 35 38 CYS H H 8.840 0.03 1 309 35 38 CYS HA H 5.122 0.03 1 310 35 38 CYS HB2 H 2.258 0.03 2 311 35 38 CYS HB3 H 2.388 0.03 2 312 35 38 CYS C C 172.152 0.3 1 313 35 38 CYS CA C 56.543 0.3 1 314 35 38 CYS CB C 31.272 0.3 1 315 35 38 CYS N N 116.398 0.3 1 316 36 39 GLY H H 8.600 0.03 1 317 36 39 GLY HA2 H 5.546 0.03 2 318 36 39 GLY HA3 H 3.354 0.03 2 319 36 39 GLY C C 173.730 0.3 1 320 36 39 GLY CA C 43.634 0.3 1 321 36 39 GLY N N 104.668 0.3 1 322 37 40 LEU H H 7.586 0.03 1 323 37 40 LEU HA H 4.044 0.03 1 324 37 40 LEU HB2 H 1.638 0.03 2 325 37 40 LEU HB3 H 2.050 0.03 2 326 37 40 LEU HD1 H 0.762 0.03 2 327 37 40 LEU HD2 H 0.926 0.03 2 328 37 40 LEU HG H 1.636 0.03 1 329 37 40 LEU C C 178.732 0.3 1 330 37 40 LEU CA C 58.056 0.3 1 331 37 40 LEU CB C 40.119 0.3 1 332 37 40 LEU CD1 C 22.028 0.3 1 333 37 40 LEU CD2 C 25.778 0.3 1 334 37 40 LEU CG C 27.200 0.3 1 335 37 40 LEU N N 121.250 0.3 1 336 38 41 GLU H H 8.190 0.03 1 337 38 41 GLU HA H 4.468 0.03 1 338 38 41 GLU HB2 H 1.880 0.03 2 339 38 41 GLU HB3 H 2.134 0.03 2 340 38 41 GLU HG2 H 2.301 0.03 2 341 38 41 GLU HG3 H 2.126 0.03 2 342 38 41 GLU C C 173.730 0.3 1 343 38 41 GLU CA C 54.428 0.3 1 344 38 41 GLU CB C 33.862 0.3 1 345 38 41 GLU CG C 36.409 0.3 1 346 38 41 GLU N N 116.000 0.3 1 347 39 42 SER H H 8.420 0.03 1 348 39 42 SER HA H 4.262 0.03 1 349 39 42 SER HB2 H 3.228 0.03 2 350 39 42 SER HB3 H 3.730 0.03 2 351 39 42 SER C C 174.615 0.3 1 352 39 42 SER CA C 57.280 0.3 1 353 39 42 SER CB C 65.600 0.3 1 354 39 42 SER N N 112.820 0.3 1 355 40 43 SER H H 8.580 0.03 1 356 40 43 SER HA H 4.406 0.03 1 357 40 43 SER HB2 H 3.904 0.03 2 358 40 43 SER C C 173.422 0.3 1 359 40 43 SER CA C 57.494 0.3 1 360 40 43 SER CB C 63.341 0.3 1 361 40 43 SER N N 115.100 0.3 1 362 41 44 ARG H H 9.052 0.03 1 363 41 44 ARG HA H 4.654 0.03 1 364 41 44 ARG HB2 H 1.768 0.03 2 365 41 44 ARG HB3 H 1.948 0.03 2 366 41 44 ARG HD2 H 3.136 0.03 2 367 41 44 ARG HG2 H 1.368 0.03 2 368 41 44 ARG HG3 H 1.642 0.03 2 369 41 44 ARG C C 174.923 0.3 1 370 41 44 ARG CA C 54.519 0.3 1 371 41 44 ARG CB C 32.431 0.3 1 372 41 44 ARG CD C 43.562 0.3 1 373 41 44 ARG CG C 25.544 0.3 1 374 41 44 ARG N N 123.991 0.3 1 375 42 45 VAL H H 8.950 0.03 1 376 42 45 VAL HA H 3.766 0.03 1 377 42 45 VAL HB H 1.906 0.03 1 378 42 45 VAL HG2 H 0.776 0.03 2 379 42 45 VAL C C 175.307 0.3 1 380 42 45 VAL CA C 65.040 0.3 1 381 42 45 VAL CB C 31.104 0.3 1 382 42 45 VAL CG2 C 22.060 0.3 1 383 42 45 VAL N N 124.410 0.3 1 384 43 46 HIS H H 8.641 0.03 1 385 43 46 HIS HA H 4.365 0.03 1 386 43 46 HIS HB2 H 3.028 0.03 2 387 43 46 HIS HB3 H 3.268 0.03 2 388 43 46 HIS HD2 H 7.185 0.03 1 389 43 46 HIS C C 175.731 0.3 1 390 43 46 HIS CA C 56.433 0.3 1 391 43 46 HIS CB C 32.940 0.3 1 392 43 46 HIS CD2 C 118.500 0.3 1 393 43 46 HIS N N 132.883 0.3 1 394 44 47 PRO HA H 4.231 0.03 1 395 44 47 PRO HB2 H 2.016 0.03 2 396 44 47 PRO HB3 H 2.391 0.03 2 397 44 47 PRO HD2 H 3.094 0.03 2 398 44 47 PRO HD3 H 3.780 0.03 2 399 44 47 PRO HG2 H 1.990 0.03 2 400 44 47 PRO C C 180.195 0.3 1 401 44 47 PRO CA C 65.583 0.3 1 402 44 47 PRO CB C 32.163 0.3 1 403 44 47 PRO CD C 51.060 0.3 1 404 44 47 PRO CG C 27.639 0.3 1 405 45 48 THR H H 11.340 0.03 1 406 45 48 THR HA H 3.992 0.03 1 407 45 48 THR HB H 3.502 0.03 1 408 45 48 THR HG2 H 0.199 0.03 1 409 45 48 THR C C 176.924 0.3 1 410 45 48 THR CA C 65.767 0.3 1 411 45 48 THR CB C 67.556 0.3 1 412 45 48 THR CG2 C 22.595 0.3 1 413 45 48 THR N N 121.671 0.3 1 414 46 49 ALA H H 7.496 0.03 1 415 46 49 ALA HA H 3.914 0.03 1 416 46 49 ALA HB H 1.724 0.03 1 417 46 49 ALA C C 178.963 0.3 1 418 46 49 ALA CA C 56.211 0.3 1 419 46 49 ALA CB C 17.917 0.3 1 420 46 49 ALA N N 125.000 0.3 1 421 47 50 ILE H H 7.911 0.03 1 422 47 50 ILE HA H 3.394 0.03 1 423 47 50 ILE HB H 1.962 0.03 1 424 47 50 ILE HD1 H 0.796 0.03 1 425 47 50 ILE HG12 H 0.502 0.03 1 426 47 50 ILE HG13 H 1.764 0.03 1 427 47 50 ILE HG2 H 0.897 0.03 1 428 47 50 ILE C C 179.502 0.3 1 429 47 50 ILE CA C 65.679 0.3 1 430 47 50 ILE CB C 38.046 0.3 1 431 47 50 ILE CD1 C 13.486 0.3 1 432 47 50 ILE CG1 C 29.820 0.3 1 433 47 50 ILE CG2 C 17.493 0.3 1 434 47 50 ILE N N 118.018 0.3 1 435 48 51 ALA H H 7.743 0.03 1 436 48 51 ALA HA H 4.262 0.03 1 437 48 51 ALA HB H 1.488 0.03 1 438 48 51 ALA C C 180.810 0.3 1 439 48 51 ALA CA C 55.403 0.3 1 440 48 51 ALA CB C 18.160 0.3 1 441 48 51 ALA N N 124.143 0.3 1 442 49 52 MET H H 8.656 0.03 1 443 49 52 MET HA H 4.508 0.03 1 444 49 52 MET HB2 H 1.673 0.03 2 445 49 52 MET HB3 H 2.290 0.03 2 446 49 52 MET HE H 1.952 0.03 1 447 49 52 MET HG2 H 2.453 0.03 2 448 49 52 MET C C 179.733 0.3 1 449 49 52 MET CA C 56.463 0.3 1 450 49 52 MET CB C 34.991 0.3 1 451 49 52 MET CE C 21.626 0.3 1 452 49 52 MET CG C 34.142 0.3 1 453 49 52 MET N N 117.047 0.3 1 454 50 53 MET H H 8.000 0.03 1 455 50 53 MET HA H 4.783 0.03 1 456 50 53 MET HB2 H 1.892 0.03 2 457 50 53 MET HB3 H 2.082 0.03 2 458 50 53 MET HE H 2.074 0.03 1 459 50 53 MET HG2 H 2.226 0.03 2 460 50 53 MET HG3 H 2.658 0.03 2 461 50 53 MET C C 179.079 0.3 1 462 50 53 MET CA C 55.286 0.3 1 463 50 53 MET CB C 29.022 0.3 1 464 50 53 MET CE C 17.126 0.3 1 465 50 53 MET CG C 33.223 0.3 1 466 50 53 MET N N 119.586 0.3 1 467 51 54 GLU H H 8.241 0.03 1 468 51 54 GLU HA H 3.916 0.03 1 469 51 54 GLU HB2 H 2.362 0.03 2 470 51 54 GLU HB3 H 2.185 0.03 2 471 51 54 GLU HG2 H 2.224 0.03 2 472 51 54 GLU HG3 H 2.389 0.03 2 473 51 54 GLU C C 180.657 0.3 1 474 51 54 GLU CA C 60.034 0.3 1 475 51 54 GLU CB C 29.164 0.3 1 476 51 54 GLU CG C 36.358 0.3 1 477 51 54 GLU N N 125.357 0.3 1 478 52 55 GLU H H 7.528 0.03 1 479 52 55 GLU HA H 4.158 0.03 1 480 52 55 GLU HB2 H 2.246 0.03 2 481 52 55 GLU HB3 H 2.152 0.03 2 482 52 55 GLU HG2 H 2.356 0.03 2 483 52 55 GLU HG3 H 2.662 0.03 2 484 52 55 GLU C C 178.117 0.3 1 485 52 55 GLU CA C 59.418 0.3 1 486 52 55 GLU CB C 30.321 0.3 1 487 52 55 GLU CG C 37.168 0.3 1 488 52 55 GLU N N 117.770 0.3 1 489 53 56 VAL H H 7.222 0.03 1 490 53 56 VAL HA H 4.754 0.03 1 491 53 56 VAL HB H 2.779 0.03 1 492 53 56 VAL HG1 H 1.105 0.03 2 493 53 56 VAL HG2 H 1.000 0.03 2 494 53 56 VAL C C 175.808 0.3 1 495 53 56 VAL CA C 59.708 0.3 1 496 53 56 VAL CB C 30.442 0.3 1 497 53 56 VAL CG1 C 19.812 0.3 1 498 53 56 VAL CG2 C 21.416 0.3 1 499 53 56 VAL N N 108.491 0.3 1 500 54 57 GLY H H 7.840 0.03 1 501 54 57 GLY HA2 H 3.854 0.03 2 502 54 57 GLY HA3 H 4.096 0.03 2 503 54 57 GLY C C 174.422 0.3 1 504 54 57 GLY CA C 46.389 0.3 1 505 54 57 GLY N N 109.252 0.3 1 506 55 58 ILE H H 7.900 0.03 1 507 55 58 ILE HA H 4.136 0.03 1 508 55 58 ILE HB H 1.122 0.03 1 509 55 58 ILE HD1 H 0.582 0.03 1 510 55 58 ILE HG12 H 0.908 0.03 1 511 55 58 ILE HG13 H 1.442 0.03 1 512 55 58 ILE HG2 H 0.400 0.03 1 513 55 58 ILE C C 173.537 0.3 1 514 55 58 ILE CA C 60.663 0.3 1 515 55 58 ILE CB C 41.067 0.3 1 516 55 58 ILE CD1 C 14.900 0.3 1 517 55 58 ILE CG1 C 27.324 0.3 1 518 55 58 ILE CG2 C 16.854 0.3 1 519 55 58 ILE N N 121.993 0.3 1 520 56 59 ASP H H 8.766 0.03 1 521 56 59 ASP HA H 4.726 0.03 1 522 56 59 ASP HB2 H 2.619 0.03 2 523 56 59 ASP HB3 H 2.870 0.03 2 524 56 59 ASP C C 177.424 0.3 1 525 56 59 ASP CA C 52.376 0.3 1 526 56 59 ASP CB C 41.030 0.3 1 527 56 59 ASP N N 127.780 0.3 1 528 57 60 ILE H H 8.684 0.03 1 529 57 60 ILE HA H 4.468 0.03 1 530 57 60 ILE HB H 2.225 0.03 1 531 57 60 ILE HD1 H 0.490 0.03 1 532 57 60 ILE HG12 H 0.972 0.03 1 533 57 60 ILE HG13 H 1.090 0.03 1 534 57 60 ILE HG2 H 0.694 0.03 1 535 57 60 ILE C C 176.847 0.3 1 536 57 60 ILE CA C 61.115 0.3 1 537 57 60 ILE CB C 38.335 0.3 1 538 57 60 ILE CD1 C 14.702 0.3 1 539 57 60 ILE CG1 C 27.909 0.3 1 540 57 60 ILE CG2 C 18.400 0.3 1 541 57 60 ILE N N 120.620 0.3 1 542 58 61 SER H H 8.740 0.03 1 543 58 61 SER HA H 3.955 0.03 1 544 58 61 SER HB2 H 3.250 0.03 2 545 58 61 SER HB3 H 3.765 0.03 2 546 58 61 SER C C 175.038 0.3 1 547 58 61 SER CA C 62.056 0.3 1 548 58 61 SER CB C 63.065 0.3 1 549 58 61 SER N N 119.406 0.3 1 550 59 62 GLY H H 8.534 0.03 1 551 59 62 GLY HA2 H 3.545 0.03 2 552 59 62 GLY HA3 H 4.358 0.03 2 553 59 62 GLY C C 175.115 0.3 1 554 59 62 GLY CA C 44.638 0.3 1 555 59 62 GLY N N 111.454 0.3 1 556 60 63 GLN H H 7.312 0.03 1 557 60 63 GLN HA H 4.392 0.03 1 558 60 63 GLN HB2 H 2.084 0.03 2 559 60 63 GLN HB3 H 2.374 0.03 2 560 60 63 GLN HE21 H 8.539 0.03 2 561 60 63 GLN HE22 H 6.412 0.03 2 562 60 63 GLN HG2 H 2.222 0.03 2 563 60 63 GLN C C 174.884 0.3 1 564 60 63 GLN CA C 56.280 0.3 1 565 60 63 GLN CB C 28.537 0.3 1 566 60 63 GLN CG C 36.998 0.3 1 567 60 63 GLN N N 121.700 0.3 1 568 60 63 GLN NE2 N 111.092 0.3 1 569 61 64 THR H H 8.364 0.03 1 570 61 64 THR HA H 4.408 0.03 1 571 61 64 THR HB H 4.252 0.03 1 572 61 64 THR HG2 H 1.182 0.03 1 573 61 64 THR C C 175.577 0.3 1 574 61 64 THR CA C 60.338 0.3 1 575 61 64 THR CB C 69.828 0.3 1 576 61 64 THR CG2 C 21.956 0.3 1 577 61 64 THR N N 109.901 0.3 1 578 62 65 SER H H 8.750 0.03 1 579 62 65 SER HA H 5.042 0.03 1 580 62 65 SER HB2 H 3.251 0.03 2 581 62 65 SER HB3 H 3.686 0.03 2 582 62 65 SER C C 174.307 0.3 1 583 62 65 SER CA C 55.500 0.3 1 584 62 65 SER CB C 63.717 0.3 1 585 62 65 SER N N 119.550 0.3 1 586 63 66 ASP H H 9.756 0.03 1 587 63 66 ASP HA H 5.076 0.03 1 588 63 66 ASP HB2 H 2.572 0.03 2 589 63 66 ASP HB3 H 2.716 0.03 2 590 63 66 ASP C C 172.768 0.3 1 591 63 66 ASP CA C 51.968 0.3 1 592 63 66 ASP CB C 40.827 0.3 1 593 63 66 ASP N N 128.961 0.3 1 594 64 67 PRO HA H 4.795 0.03 1 595 64 67 PRO HB2 H 2.073 0.03 2 596 64 67 PRO HB3 H 2.414 0.03 2 597 64 67 PRO HD2 H 3.909 0.03 2 598 64 67 PRO HG2 H 2.851 0.03 2 599 64 67 PRO C C 178.117 0.3 1 600 64 67 PRO CA C 61.710 0.3 1 601 64 67 PRO CB C 31.970 0.3 1 602 64 67 PRO CD C 50.520 0.3 1 603 65 68 ILE H H 8.739 0.03 1 604 65 68 ILE HA H 4.118 0.03 1 605 65 68 ILE HB H 1.251 0.03 1 606 65 68 ILE HD1 H -0.498 0.03 1 607 65 68 ILE HG12 H 0.976 0.03 1 608 65 68 ILE HG13 H 0.751 0.03 1 609 65 68 ILE HG2 H 0.942 0.03 1 610 65 68 ILE C C 176.270 0.3 1 611 65 68 ILE CA C 64.909 0.3 1 612 65 68 ILE CB C 39.149 0.3 1 613 65 68 ILE CD1 C 12.888 0.3 1 614 65 68 ILE CG1 C 29.480 0.3 1 615 65 68 ILE CG2 C 16.010 0.3 1 616 65 68 ILE N N 124.169 0.3 1 617 66 69 GLU H H 8.600 0.03 1 618 66 69 GLU HA H 4.392 0.03 1 619 66 69 GLU HB2 H 2.150 0.03 2 620 66 69 GLU HG2 H 2.348 0.03 2 621 66 69 GLU C C 176.846 0.3 1 622 66 69 GLU CA C 58.833 0.3 1 623 66 69 GLU CB C 28.564 0.3 1 624 66 69 GLU CG C 36.290 0.3 1 625 66 69 GLU N N 120.089 0.3 1 626 67 70 ASN H H 7.768 0.03 1 627 67 70 ASN HA H 4.548 0.03 1 628 67 70 ASN HB2 H 2.406 0.03 2 629 67 70 ASN HD21 H 7.556 0.03 2 630 67 70 ASN HD22 H 6.876 0.03 2 631 67 70 ASN C C 173.922 0.3 1 632 67 70 ASN CA C 52.898 0.3 1 633 67 70 ASN CB C 37.169 0.3 1 634 67 70 ASN N N 118.980 0.3 1 635 67 70 ASN ND2 N 110.180 0.3 1 636 68 71 PHE H H 8.026 0.03 1 637 68 71 PHE HA H 4.884 0.03 1 638 68 71 PHE HB2 H 3.030 0.03 2 639 68 71 PHE HB3 H 3.402 0.03 2 640 68 71 PHE HD1 H 7.346 0.03 3 641 68 71 PHE HE1 H 6.560 0.03 3 642 68 71 PHE HZ H 7.205 0.03 1 643 68 71 PHE C C 173.076 0.3 1 644 68 71 PHE CA C 57.130 0.3 1 645 68 71 PHE CB C 42.967 0.3 1 646 68 71 PHE CD1 C 133.000 0.3 3 647 68 71 PHE CE1 C 124.100 0.3 3 648 68 71 PHE N N 119.527 0.3 1 649 69 72 ASN H H 9.101 0.03 1 650 69 72 ASN HA H 5.010 0.03 1 651 69 72 ASN HB2 H 2.674 0.03 2 652 69 72 ASN HB3 H 2.891 0.03 2 653 69 72 ASN HD21 H 7.519 0.03 2 654 69 72 ASN HD22 H 6.959 0.03 2 655 69 72 ASN C C 174.961 0.3 1 656 69 72 ASN CA C 51.346 0.3 1 657 69 72 ASN CB C 39.676 0.3 1 658 69 72 ASN N N 120.600 0.3 1 659 69 72 ASN ND2 N 114.400 0.3 1 660 70 73 ALA H H 8.293 0.03 1 661 70 73 ALA HA H 1.891 0.03 1 662 70 73 ALA HB H -0.274 0.03 1 663 70 73 ALA C C 177.309 0.3 1 664 70 73 ALA CA C 54.776 0.3 1 665 70 73 ALA CB C 18.152 0.3 1 666 70 73 ALA N N 130.736 0.3 1 667 71 74 ASP H H 7.382 0.03 1 668 71 74 ASP HA H 4.227 0.03 1 669 71 74 ASP HB2 H 2.359 0.03 2 670 71 74 ASP HB3 H 2.504 0.03 2 671 71 74 ASP C C 177.539 0.3 1 672 71 74 ASP CA C 55.225 0.3 1 673 71 74 ASP CB C 40.532 0.3 1 674 71 74 ASP N N 109.720 0.3 1 675 72 75 ASP H H 7.689 0.03 1 676 72 75 ASP HA H 4.229 0.03 1 677 72 75 ASP HB2 H 2.196 0.03 2 678 72 75 ASP HB3 H 2.719 0.03 2 679 72 75 ASP C C 175.577 0.3 1 680 72 75 ASP CA C 55.378 0.3 1 681 72 75 ASP CB C 40.504 0.3 1 682 72 75 ASP N N 118.220 0.3 1 683 73 76 TYR H H 7.644 0.03 1 684 73 76 TYR HA H 4.094 0.03 1 685 73 76 TYR HB2 H 2.669 0.03 2 686 73 76 TYR HB3 H 2.822 0.03 2 687 73 76 TYR HD1 H 7.004 0.03 3 688 73 76 TYR HE1 H 7.132 0.03 3 689 73 76 TYR C C 173.845 0.3 1 690 73 76 TYR CA C 59.476 0.3 1 691 73 76 TYR CB C 40.118 0.3 1 692 73 76 TYR CE1 C 130.260 0.3 3 693 73 76 TYR N N 118.522 0.3 1 694 74 77 ASP H H 8.480 0.03 1 695 74 77 ASP HA H 4.946 0.03 1 696 74 77 ASP HB2 H 2.635 0.03 2 697 74 77 ASP HB3 H 2.946 0.03 2 698 74 77 ASP C C 174.307 0.3 1 699 74 77 ASP CA C 56.186 0.3 1 700 74 77 ASP CB C 44.888 0.3 1 701 74 77 ASP N N 120.210 0.3 1 702 75 78 VAL H H 7.915 0.03 1 703 75 78 VAL HA H 4.622 0.03 1 704 75 78 VAL HB H 1.958 0.03 1 705 75 78 VAL HG1 H 0.831 0.03 2 706 75 78 VAL HG2 H 0.696 0.03 2 707 75 78 VAL C C 173.614 0.3 1 708 75 78 VAL CA C 60.273 0.3 1 709 75 78 VAL CB C 35.156 0.3 1 710 75 78 VAL CG1 C 20.188 0.3 1 711 75 78 VAL CG2 C 21.867 0.3 1 712 75 78 VAL N N 116.760 0.3 1 713 76 79 VAL H H 8.389 0.03 1 714 76 79 VAL HA H 4.660 0.03 1 715 76 79 VAL HB H 2.322 0.03 1 716 76 79 VAL HG1 H 1.242 0.03 2 717 76 79 VAL HG2 H 1.066 0.03 2 718 76 79 VAL C C 172.537 0.3 1 719 76 79 VAL CA C 60.957 0.3 1 720 76 79 VAL CB C 35.362 0.3 1 721 76 79 VAL CG1 C 20.480 0.3 1 722 76 79 VAL CG2 C 21.062 0.3 1 723 76 79 VAL N N 128.345 0.3 1 724 77 80 ILE H H 8.474 0.03 1 725 77 80 ILE HA H 4.448 0.03 1 726 77 80 ILE HB H 1.436 0.03 1 727 77 80 ILE HD1 H 0.242 0.03 1 728 77 80 ILE HG12 H 0.394 0.03 1 729 77 80 ILE HG13 H 0.635 0.03 1 730 77 80 ILE HG2 H -1.100 0.03 1 731 77 80 ILE C C 176.231 0.3 1 732 77 80 ILE CA C 55.895 0.3 1 733 77 80 ILE CB C 37.647 0.3 1 734 77 80 ILE CD1 C 10.640 0.3 1 735 77 80 ILE CG1 C 24.960 0.3 1 736 77 80 ILE CG2 C 13.900 0.3 1 737 77 80 ILE N N 126.888 0.3 1 738 78 81 SER H H 8.615 0.03 1 739 78 81 SER HA H 5.023 0.03 1 740 78 81 SER HB2 H 4.348 0.03 2 741 78 81 SER HB3 H 3.788 0.03 2 742 78 81 SER C C 174.615 0.3 1 743 78 81 SER CA C 56.063 0.3 1 744 78 81 SER CB C 64.950 0.3 1 745 78 81 SER N N 119.000 0.3 1 746 79 82 LEU H H 9.821 0.03 1 747 79 82 LEU HA H 5.072 0.03 1 748 79 82 LEU HB2 H 1.392 0.03 2 749 79 82 LEU HB3 H 2.206 0.03 2 750 79 82 LEU HD1 H 0.820 0.03 2 751 79 82 LEU HD2 H 1.172 0.03 2 752 79 82 LEU HG H 1.810 0.03 1 753 79 82 LEU C C 176.539 0.3 1 754 79 82 LEU CA C 55.449 0.3 1 755 79 82 LEU CB C 43.134 0.3 1 756 79 82 LEU CD1 C 27.920 0.3 1 757 79 82 LEU CD2 C 28.680 0.3 1 758 79 82 LEU CG C 28.410 0.3 1 759 79 82 LEU N N 129.000 0.3 1 760 80 83 CYS H H 8.180 0.03 1 761 80 83 CYS HA H 4.020 0.03 1 762 80 83 CYS HB2 H 2.928 0.03 2 763 80 83 CYS HB3 H 2.592 0.03 2 764 80 83 CYS C C 175.615 0.3 1 765 80 83 CYS CA C 62.940 0.3 1 766 80 83 CYS CB C 29.005 0.3 1 767 80 83 CYS N N 117.484 0.3 1 768 81 84 GLY H H 9.400 0.03 1 769 81 84 GLY HA2 H 3.702 0.03 2 770 81 84 GLY HA3 H 4.548 0.03 2 771 81 84 GLY C C 173.635 0.3 1 772 81 84 GLY CA C 43.867 0.3 1 773 81 84 GLY N N 108.560 0.3 1 774 82 85 CYS H H 8.382 0.03 1 775 82 85 CYS HA H 4.225 0.03 1 776 82 85 CYS HB2 H 2.845 0.03 2 777 82 85 CYS HB3 H 2.884 0.03 2 778 82 85 CYS C C 176.462 0.3 1 779 82 85 CYS CA C 60.320 0.3 1 780 82 85 CYS CB C 27.480 0.3 1 781 82 85 CYS N N 117.963 0.3 1 782 83 86 GLY H H 8.924 0.03 1 783 83 86 GLY HA2 H 3.770 0.03 2 784 83 86 GLY HA3 H 4.122 0.03 2 785 83 86 GLY C C 173.576 0.3 1 786 83 86 GLY CA C 45.689 0.3 1 787 83 86 GLY N N 114.080 0.3 1 788 84 87 VAL H H 7.269 0.03 1 789 84 87 VAL HA H 4.149 0.03 1 790 84 87 VAL HB H 1.832 0.03 1 791 84 87 VAL HG1 H 0.770 0.03 2 792 84 87 VAL HG2 H 0.782 0.03 2 793 84 87 VAL C C 174.153 0.3 1 794 84 87 VAL CA C 61.797 0.3 1 795 84 87 VAL CB C 33.266 0.3 1 796 84 87 VAL CG1 C 20.908 0.3 1 797 84 87 VAL CG2 C 21.963 0.3 1 798 84 87 VAL N N 120.210 0.3 1 799 85 88 ASN H H 8.482 0.03 1 800 85 88 ASN HA H 5.080 0.03 1 801 85 88 ASN HB2 H 2.569 0.03 2 802 85 88 ASN HB3 H 2.718 0.03 2 803 85 88 ASN HD21 H 6.872 0.03 2 804 85 88 ASN HD22 H 7.496 0.03 2 805 85 88 ASN C C 174.422 0.3 1 806 85 88 ASN CA C 52.092 0.3 1 807 85 88 ASN CB C 40.790 0.3 1 808 85 88 ASN N N 125.000 0.3 1 809 85 88 ASN ND2 N 114.200 0.3 1 810 86 89 LEU H H 8.810 0.03 1 811 86 89 LEU HA H 4.374 0.03 1 812 86 89 LEU HB2 H 1.266 0.03 2 813 86 89 LEU HB3 H 1.415 0.03 2 814 86 89 LEU HD1 H 0.642 0.03 2 815 86 89 LEU HD2 H 0.786 0.03 2 816 86 89 LEU HG H 1.696 0.03 1 817 86 89 LEU C C 171.305 0.3 1 818 86 89 LEU CA C 53.210 0.3 1 819 86 89 LEU CB C 40.140 0.3 1 820 86 89 LEU CD1 C 24.250 0.3 1 821 86 89 LEU CD2 C 26.160 0.3 1 822 86 89 LEU CG C 27.790 0.3 1 823 86 89 LEU N N 123.590 0.3 1 824 87 90 PRO HB2 H 2.056 0.03 2 825 87 90 PRO HB3 H 2.790 0.03 2 826 87 90 PRO HD2 H 3.294 0.03 2 827 87 90 PRO HD3 H 3.695 0.03 2 828 87 90 PRO HG2 H 2.204 0.03 2 829 87 90 PRO HG3 H 2.264 0.03 2 830 87 90 PRO CA C 61.800 0.3 1 831 87 90 PRO CB C 31.290 0.3 1 832 87 90 PRO CD C 50.290 0.3 1 833 87 90 PRO CG C 28.200 0.3 1 834 88 91 PRO HA H 4.146 0.03 1 835 88 91 PRO HB2 H 1.932 0.03 2 836 88 91 PRO HB3 H 2.310 0.03 2 837 88 91 PRO HD2 H 3.815 0.03 2 838 88 91 PRO HG2 H 2.049 0.03 2 839 88 91 PRO HG3 H 2.110 0.03 2 840 88 91 PRO C C 178.963 0.3 1 841 88 91 PRO CA C 65.169 0.3 1 842 88 91 PRO CB C 32.112 0.3 1 843 88 91 PRO CD C 50.677 0.3 1 844 88 91 PRO CG C 27.675 0.3 1 845 89 92 GLU H H 9.798 0.03 1 846 89 92 GLU HA H 3.894 0.03 1 847 89 92 GLU HB2 H 1.640 0.03 2 848 89 92 GLU HB3 H 1.783 0.03 2 849 89 92 GLU HG2 H 2.118 0.03 2 850 89 92 GLU C C 177.539 0.3 1 851 89 92 GLU CA C 59.151 0.3 1 852 89 92 GLU CB C 27.784 0.3 1 853 89 92 GLU CG C 36.262 0.3 1 854 89 92 GLU N N 118.340 0.3 1 855 90 93 TRP H H 7.910 0.03 1 856 90 93 TRP HA H 4.096 0.03 1 857 90 93 TRP HB2 H 3.049 0.03 2 858 90 93 TRP HB3 H 3.308 0.03 2 859 90 93 TRP HD1 H 6.996 0.03 1 860 90 93 TRP HE1 H 10.276 0.03 1 861 90 93 TRP HE3 H 7.558 0.03 1 862 90 93 TRP HH2 H 6.580 0.03 1 863 90 93 TRP HZ2 H 7.340 0.03 1 864 90 93 TRP HZ3 H 6.280 0.03 1 865 90 93 TRP C C 176.385 0.3 1 866 90 93 TRP CA C 59.724 0.3 1 867 90 93 TRP CB C 29.942 0.3 1 868 90 93 TRP CD1 C 125.800 0.3 1 869 90 93 TRP CH2 C 124.100 0.3 1 870 90 93 TRP CZ2 C 115.560 0.3 1 871 90 93 TRP CZ3 C 119.910 0.3 1 872 90 93 TRP N N 118.000 0.3 1 873 90 93 TRP NE1 N 130.617 0.3 1 874 91 94 VAL H H 6.960 0.03 1 875 91 94 VAL HA H 4.196 0.03 1 876 91 94 VAL HB H 1.566 0.03 1 877 91 94 VAL HG1 H 0.694 0.03 2 878 91 94 VAL HG2 H 0.073 0.03 2 879 91 94 VAL C C 177.000 0.3 1 880 91 94 VAL CA C 60.392 0.3 1 881 91 94 VAL CB C 30.880 0.3 1 882 91 94 VAL CG1 C 19.271 0.3 1 883 91 94 VAL CG2 C 21.118 0.3 1 884 91 94 VAL N N 109.241 0.3 1 885 92 95 THR H H 6.940 0.03 1 886 92 95 THR HA H 4.508 0.03 1 887 92 95 THR HB H 4.500 0.03 1 888 92 95 THR HG2 H 1.124 0.03 1 889 92 95 THR C C 175.577 0.3 1 890 92 95 THR CA C 60.847 0.3 1 891 92 95 THR CB C 68.642 0.3 1 892 92 95 THR CG2 C 21.692 0.3 1 893 92 95 THR N N 110.376 0.3 1 894 93 96 GLN H H 7.925 0.03 1 895 93 96 GLN HA H 4.406 0.03 1 896 93 96 GLN HB2 H 1.739 0.03 2 897 93 96 GLN HB3 H 2.608 0.03 2 898 93 96 GLN HE21 H 7.206 0.03 2 899 93 96 GLN HE22 H 6.796 0.03 2 900 93 96 GLN HG2 H 2.066 0.03 2 901 93 96 GLN HG3 H 2.512 0.03 2 902 93 96 GLN C C 175.192 0.3 1 903 93 96 GLN CA C 54.039 0.3 1 904 93 96 GLN CB C 26.294 0.3 1 905 93 96 GLN CG C 33.335 0.3 1 906 93 96 GLN N N 120.640 0.3 1 907 93 96 GLN NE2 N 114.400 0.3 1 908 94 97 GLU H H 8.292 0.03 1 909 94 97 GLU HA H 3.889 0.03 1 910 94 97 GLU HB2 H 2.232 0.03 2 911 94 97 GLU HB3 H 2.476 0.03 2 912 94 97 GLU HG2 H 2.222 0.03 2 913 94 97 GLU HG3 H 2.392 0.03 2 914 94 97 GLU C C 177.501 0.3 1 915 94 97 GLU CA C 61.220 0.3 1 916 94 97 GLU CB C 29.311 0.3 1 917 94 97 GLU CG C 36.106 0.3 1 918 94 97 GLU N N 122.271 0.3 1 919 95 98 ILE H H 7.841 0.03 1 920 95 98 ILE HA H 4.471 0.03 1 921 95 98 ILE HB H 1.766 0.03 1 922 95 98 ILE HD1 H 0.856 0.03 1 923 95 98 ILE HG12 H 1.242 0.03 1 924 95 98 ILE HG13 H 1.552 0.03 1 925 95 98 ILE HG2 H 0.834 0.03 1 926 95 98 ILE C C 175.346 0.3 1 927 95 98 ILE CA C 60.422 0.3 1 928 95 98 ILE CB C 41.602 0.3 1 929 95 98 ILE CD1 C 13.060 0.3 1 930 95 98 ILE CG1 C 28.219 0.3 1 931 95 98 ILE CG2 C 17.780 0.3 1 932 95 98 ILE N N 114.600 0.3 1 933 96 99 PHE H H 8.332 0.03 1 934 96 99 PHE HA H 5.904 0.03 1 935 96 99 PHE HB2 H 2.692 0.03 2 936 96 99 PHE HB3 H 3.518 0.03 2 937 96 99 PHE HD1 H 7.168 0.03 3 938 96 99 PHE HE1 H 5.910 0.03 3 939 96 99 PHE C C 175.384 0.3 1 940 96 99 PHE CA C 56.760 0.3 1 941 96 99 PHE CB C 42.500 0.3 1 942 96 99 PHE CD1 C 131.500 0.3 3 943 96 99 PHE CE1 C 134.535 0.3 3 944 96 99 PHE N N 129.893 0.3 1 945 97 100 GLU H H 7.456 0.03 1 946 97 100 GLU HA H 4.201 0.03 1 947 97 100 GLU HB2 H 1.966 0.03 2 948 97 100 GLU HB3 H 1.682 0.03 2 949 97 100 GLU HG2 H 1.950 0.03 2 950 97 100 GLU HG3 H 2.260 0.03 2 951 97 100 GLU C C 171.690 0.3 1 952 97 100 GLU CA C 54.948 0.3 1 953 97 100 GLU CB C 34.559 0.3 1 954 97 100 GLU CG C 35.980 0.3 1 955 97 100 GLU N N 124.220 0.3 1 956 98 101 ASP H H 8.342 0.03 1 957 98 101 ASP HA H 4.879 0.03 1 958 98 101 ASP HB2 H 2.458 0.03 2 959 98 101 ASP HB3 H 2.917 0.03 2 960 98 101 ASP C C 175.500 0.3 1 961 98 101 ASP CA C 52.365 0.3 1 962 98 101 ASP CB C 42.683 0.3 1 963 98 101 ASP N N 121.870 0.3 1 964 99 102 TRP H H 9.240 0.03 1 965 99 102 TRP HA H 5.049 0.03 1 966 99 102 TRP HB2 H 3.478 0.03 2 967 99 102 TRP HB3 H 2.680 0.03 2 968 99 102 TRP HD1 H 6.840 0.03 1 969 99 102 TRP HE1 H 11.666 0.03 1 970 99 102 TRP HE3 H 7.265 0.03 1 971 99 102 TRP HH2 H 6.910 0.03 1 972 99 102 TRP HZ2 H 7.330 0.03 1 973 99 102 TRP HZ3 H 6.798 0.03 1 974 99 102 TRP C C 175.423 0.3 1 975 99 102 TRP CA C 53.923 0.3 1 976 99 102 TRP CB C 29.500 0.3 1 977 99 102 TRP CD1 C 124.420 0.3 1 978 99 102 TRP CH2 C 123.310 0.3 1 979 99 102 TRP CZ2 C 115.560 0.3 1 980 99 102 TRP CZ3 C 127.940 0.3 1 981 99 102 TRP N N 127.298 0.3 1 982 99 102 TRP NE1 N 133.500 0.3 1 983 100 103 GLN H H 8.802 0.03 1 984 100 103 GLN HA H 4.260 0.03 1 985 100 103 GLN HB2 H 1.966 0.03 2 986 100 103 GLN HB3 H 2.062 0.03 2 987 100 103 GLN HE21 H 7.705 0.03 2 988 100 103 GLN HE22 H 6.756 0.03 2 989 100 103 GLN HG2 H 2.189 0.03 2 990 100 103 GLN HG3 H 2.332 0.03 2 991 100 103 GLN C C 173.730 0.3 1 992 100 103 GLN CA C 56.322 0.3 1 993 100 103 GLN CB C 27.155 0.3 1 994 100 103 GLN CG C 33.222 0.3 1 995 100 103 GLN N N 127.280 0.3 1 996 100 103 GLN NE2 N 112.869 0.3 1 997 101 104 LEU H H 8.228 0.03 1 998 101 104 LEU HA H 4.668 0.03 1 999 101 104 LEU HB2 H 1.650 0.03 2 1000 101 104 LEU HB3 H 1.582 0.03 2 1001 101 104 LEU HD1 H 0.816 0.03 2 1002 101 104 LEU HG H 0.898 0.03 1 1003 101 104 LEU C C 176.539 0.3 1 1004 101 104 LEU CA C 52.816 0.3 1 1005 101 104 LEU CB C 45.310 0.3 1 1006 101 104 LEU CD1 C 23.351 0.3 1 1007 101 104 LEU CG C 27.517 0.3 1 1008 101 104 LEU N N 126.474 0.3 1 1009 102 105 GLU H H 8.860 0.03 1 1010 102 105 GLU HA H 3.940 0.03 1 1011 102 105 GLU HB2 H 1.635 0.03 2 1012 102 105 GLU HB3 H 1.735 0.03 2 1013 102 105 GLU HG2 H 2.098 0.03 2 1014 102 105 GLU C C 174.422 0.3 1 1015 102 105 GLU CA C 56.854 0.3 1 1016 102 105 GLU CB C 30.033 0.3 1 1017 102 105 GLU CG C 36.320 0.3 1 1018 102 105 GLU N N 123.553 0.3 1 1019 103 106 ASP H H 8.360 0.03 1 1020 103 106 ASP HA H 4.499 0.03 1 1021 103 106 ASP HB2 H 2.611 0.03 2 1022 103 106 ASP HB3 H 3.008 0.03 2 1023 103 106 ASP C C 176.270 0.3 1 1024 103 106 ASP CA C 50.261 0.3 1 1025 103 106 ASP CB C 41.454 0.3 1 1026 103 106 ASP N N 120.994 0.3 1 1027 104 107 PRO HA H 3.829 0.03 1 1028 104 107 PRO HB2 H 0.192 0.03 2 1029 104 107 PRO HB3 H 0.986 0.03 2 1030 104 107 PRO HD2 H 3.916 0.03 2 1031 104 107 PRO HD3 H 4.108 0.03 2 1032 104 107 PRO HG2 H 1.116 0.03 2 1033 104 107 PRO HG3 H 1.216 0.03 2 1034 104 107 PRO C C 173.961 0.3 1 1035 104 107 PRO CA C 62.710 0.3 1 1036 104 107 PRO CB C 30.849 0.3 1 1037 104 107 PRO CD C 49.201 0.3 1 1038 104 107 PRO CG C 27.021 0.3 1 1039 105 108 ASP H H 7.541 0.03 1 1040 105 108 ASP HA H 4.232 0.03 1 1041 105 108 ASP HB2 H 2.693 0.03 2 1042 105 108 ASP HB3 H 2.774 0.03 2 1043 105 108 ASP C C 177.924 0.3 1 1044 105 108 ASP CA C 56.696 0.3 1 1045 105 108 ASP CB C 41.505 0.3 1 1046 105 108 ASP N N 119.820 0.3 1 1047 106 109 GLY H H 9.050 0.03 1 1048 106 109 GLY HA2 H 3.860 0.03 2 1049 106 109 GLY HA3 H 4.250 0.03 2 1050 106 109 GLY C C 174.884 0.3 1 1051 106 109 GLY CA C 45.804 0.3 1 1052 106 109 GLY N N 116.045 0.3 1 1053 107 110 GLN H H 8.424 0.03 1 1054 107 110 GLN HA H 4.728 0.03 1 1055 107 110 GLN HB2 H 2.044 0.03 2 1056 107 110 GLN HB3 H 2.362 0.03 2 1057 107 110 GLN HE21 H 7.472 0.03 2 1058 107 110 GLN HE22 H 7.140 0.03 2 1059 107 110 GLN HG2 H 2.050 0.03 2 1060 107 110 GLN HG3 H 2.284 0.03 2 1061 107 110 GLN C C 174.884 0.3 1 1062 107 110 GLN CA C 54.448 0.3 1 1063 107 110 GLN CB C 29.720 0.3 1 1064 107 110 GLN CG C 34.336 0.3 1 1065 107 110 GLN N N 119.390 0.3 1 1066 107 110 GLN NE2 N 115.305 0.3 1 1067 108 111 SER H H 8.253 0.03 1 1068 108 111 SER HA H 4.512 0.03 1 1069 108 111 SER HB2 H 4.122 0.03 2 1070 108 111 SER HB3 H 4.461 0.03 2 1071 108 111 SER C C 175.346 0.3 1 1072 108 111 SER CA C 57.810 0.3 1 1073 108 111 SER CB C 65.155 0.3 1 1074 108 111 SER N N 114.803 0.3 1 1075 109 112 LEU H H 8.778 0.03 1 1076 109 112 LEU HA H 4.225 0.03 1 1077 109 112 LEU HB2 H 1.462 0.03 2 1078 109 112 LEU HB3 H 1.844 0.03 2 1079 109 112 LEU HD1 H 0.928 0.03 2 1080 109 112 LEU HD2 H 0.772 0.03 2 1081 109 112 LEU HG H 1.845 0.03 1 1082 109 112 LEU C C 179.040 0.3 1 1083 109 112 LEU CA C 58.348 0.3 1 1084 109 112 LEU CB C 41.211 0.3 1 1085 109 112 LEU CD1 C 25.609 0.3 1 1086 109 112 LEU CD2 C 22.620 0.3 1 1087 109 112 LEU CG C 26.800 0.3 1 1088 109 112 LEU N N 120.928 0.3 1 1089 110 113 GLU H H 8.358 0.03 1 1090 110 113 GLU HA H 4.104 0.03 1 1091 110 113 GLU HB2 H 2.072 0.03 2 1092 110 113 GLU HB3 H 2.016 0.03 2 1093 110 113 GLU HG2 H 2.368 0.03 2 1094 110 113 GLU C C 179.656 0.3 1 1095 110 113 GLU CA C 60.228 0.3 1 1096 110 113 GLU CB C 29.194 0.3 1 1097 110 113 GLU CG C 36.775 0.3 1 1098 110 113 GLU N N 117.939 0.3 1 1099 111 114 VAL H H 7.690 0.03 1 1100 111 114 VAL HA H 3.722 0.03 1 1101 111 114 VAL HB H 2.228 0.03 1 1102 111 114 VAL HG1 H 0.675 0.03 2 1103 111 114 VAL HG2 H 1.058 0.03 2 1104 111 114 VAL C C 178.732 0.3 1 1105 111 114 VAL CA C 66.498 0.3 1 1106 111 114 VAL CB C 31.003 0.3 1 1107 111 114 VAL CG1 C 20.637 0.3 1 1108 111 114 VAL CG2 C 22.719 0.3 1 1109 111 114 VAL N N 122.843 0.3 1 1110 112 115 PHE H H 8.048 0.03 1 1111 112 115 PHE HA H 3.661 0.03 1 1112 112 115 PHE HB2 H 2.863 0.03 2 1113 112 115 PHE HB3 H 3.403 0.03 2 1114 112 115 PHE HD1 H 6.992 0.03 3 1115 112 115 PHE C C 179.079 0.3 1 1116 112 115 PHE CA C 63.670 0.3 1 1117 112 115 PHE CB C 40.093 0.3 1 1118 112 115 PHE CD1 C 131.221 0.3 3 1119 112 115 PHE N N 120.282 0.3 1 1120 113 116 ARG H H 8.680 0.03 1 1121 113 116 ARG HA H 3.804 0.03 1 1122 113 116 ARG HB2 H 1.834 0.03 2 1123 113 116 ARG HB3 H 1.916 0.03 2 1124 113 116 ARG HD2 H 3.118 0.03 2 1125 113 116 ARG HD3 H 3.161 0.03 2 1126 113 116 ARG HG2 H 1.011 0.03 2 1127 113 116 ARG HG3 H 1.475 0.03 2 1128 113 116 ARG C C 179.579 0.3 1 1129 113 116 ARG CA C 61.212 0.3 1 1130 113 116 ARG CB C 29.800 0.3 1 1131 113 116 ARG N N 118.239 0.3 1 1132 114 117 THR H H 8.381 0.03 1 1133 114 117 THR HA H 3.944 0.03 1 1134 114 117 THR HB H 4.385 0.03 1 1135 114 117 THR HG2 H 1.192 0.03 1 1136 114 117 THR C C 177.386 0.3 1 1137 114 117 THR CA C 67.036 0.3 1 1138 114 117 THR CB C 68.550 0.3 1 1139 114 117 THR CG2 C 21.425 0.3 1 1140 114 117 THR N N 121.660 0.3 1 1141 115 118 VAL H H 8.566 0.03 1 1142 115 118 VAL HA H 3.876 0.03 1 1143 115 118 VAL HB H 1.905 0.03 1 1144 115 118 VAL HG1 H 0.910 0.03 2 1145 115 118 VAL HG2 H 0.945 0.03 2 1146 115 118 VAL C C 177.501 0.3 1 1147 115 118 VAL CA C 66.585 0.3 1 1148 115 118 VAL CB C 31.778 0.3 1 1149 115 118 VAL CG1 C 21.200 0.3 1 1150 115 118 VAL CG2 C 23.644 0.3 1 1151 115 118 VAL N N 124.407 0.3 1 1152 116 119 ARG H H 8.718 0.03 1 1153 116 119 ARG HA H 4.052 0.03 1 1154 116 119 ARG HB2 H 1.852 0.03 2 1155 116 119 ARG HB3 H 2.494 0.03 2 1156 116 119 ARG HD2 H 2.764 0.03 2 1157 116 119 ARG HD3 H 3.494 0.03 2 1158 116 119 ARG HG2 H 1.885 0.03 2 1159 116 119 ARG HG3 H 2.161 0.03 2 1160 116 119 ARG C C 177.847 0.3 1 1161 116 119 ARG CA C 60.654 0.3 1 1162 116 119 ARG CB C 31.131 0.3 1 1163 116 119 ARG CD C 44.400 0.3 1 1164 116 119 ARG CG C 26.800 0.3 1 1165 116 119 ARG N N 121.605 0.3 1 1166 117 120 GLY H H 7.932 0.03 1 1167 117 120 GLY HA2 H 3.845 0.03 2 1168 117 120 GLY HA3 H 4.010 0.03 2 1169 117 120 GLY C C 176.847 0.3 1 1170 117 120 GLY CA C 47.399 0.3 1 1171 117 120 GLY N N 104.940 0.3 1 1172 118 121 GLN H H 7.906 0.03 1 1173 118 121 GLN HA H 4.092 0.03 1 1174 118 121 GLN HB2 H 1.900 0.03 2 1175 118 121 GLN HB3 H 2.478 0.03 2 1176 118 121 GLN HE21 H 7.220 0.03 2 1177 118 121 GLN HE22 H 6.432 0.03 2 1178 118 121 GLN HG2 H 2.355 0.03 2 1179 118 121 GLN HG3 H 2.562 0.03 2 1180 118 121 GLN C C 179.579 0.3 1 1181 118 121 GLN CA C 58.760 0.3 1 1182 118 121 GLN CB C 28.856 0.3 1 1183 118 121 GLN CG C 34.103 0.3 1 1184 118 121 GLN N N 123.527 0.3 1 1185 118 121 GLN NE2 N 108.990 0.3 1 1186 119 122 VAL H H 8.836 0.03 1 1187 119 122 VAL HA H 3.341 0.03 1 1188 119 122 VAL HB H 2.435 0.03 1 1189 119 122 VAL HG1 H 1.020 0.03 2 1190 119 122 VAL HG2 H 1.108 0.03 2 1191 119 122 VAL C C 176.808 0.3 1 1192 119 122 VAL CA C 67.315 0.3 1 1193 119 122 VAL CB C 31.293 0.3 1 1194 119 122 VAL CG1 C 22.763 0.3 1 1195 119 122 VAL CG2 C 24.351 0.3 1 1196 119 122 VAL N N 120.932 0.3 1 1197 120 123 LYS H H 8.072 0.03 1 1198 120 123 LYS HA H 2.596 0.03 1 1199 120 123 LYS HB2 H 0.656 0.03 2 1200 120 123 LYS HB3 H 1.456 0.03 2 1201 120 123 LYS HD2 H 1.394 0.03 2 1202 120 123 LYS HD3 H 1.436 0.03 2 1203 120 123 LYS HE2 H 2.789 0.03 2 1204 120 123 LYS HE3 H 2.900 0.03 2 1205 120 123 LYS HG2 H 0.308 0.03 2 1206 120 123 LYS HG3 H 0.852 0.03 2 1207 120 123 LYS C C 177.386 0.3 1 1208 120 123 LYS CA C 61.228 0.3 1 1209 120 123 LYS CB C 31.741 0.3 1 1210 120 123 LYS CD C 29.711 0.3 1 1211 120 123 LYS CE C 42.211 0.3 1 1212 120 123 LYS CG C 25.178 0.3 1 1213 120 123 LYS N N 121.030 0.3 1 1214 121 124 GLU H H 7.453 0.03 1 1215 121 124 GLU HA H 3.980 0.03 1 1216 121 124 GLU HB2 H 1.898 0.03 2 1217 121 124 GLU HB3 H 1.970 0.03 2 1218 121 124 GLU HG2 H 2.268 0.03 2 1219 121 124 GLU HG3 H 2.111 0.03 2 1220 121 124 GLU C C 178.963 0.3 1 1221 121 124 GLU CA C 59.100 0.3 1 1222 121 124 GLU CB C 29.728 0.3 1 1223 121 124 GLU CG C 36.149 0.3 1 1224 121 124 GLU N N 116.988 0.3 1 1225 122 125 ARG H H 7.380 0.03 1 1226 122 125 ARG HA H 3.548 0.03 1 1227 122 125 ARG HB2 H -0.600 0.03 2 1228 122 125 ARG HB3 H 0.710 0.03 2 1229 122 125 ARG HD2 H 2.230 0.03 2 1230 122 125 ARG HD3 H 2.038 0.03 2 1231 122 125 ARG HG2 H 1.024 0.03 2 1232 122 125 ARG HG3 H 1.212 0.03 2 1233 122 125 ARG C C 179.387 0.3 1 1234 122 125 ARG CA C 58.990 0.3 1 1235 122 125 ARG CB C 26.620 0.3 1 1236 122 125 ARG CD C 42.561 0.3 1 1237 122 125 ARG CG C 27.786 0.3 1 1238 122 125 ARG N N 118.880 0.3 1 1239 123 126 VAL H H 8.687 0.03 1 1240 123 126 VAL HA H 3.824 0.03 1 1241 123 126 VAL HB H 2.231 0.03 1 1242 123 126 VAL HG1 H 0.952 0.03 2 1243 123 126 VAL HG2 H 1.356 0.03 2 1244 123 126 VAL C C 177.386 0.3 1 1245 123 126 VAL CA C 67.850 0.3 1 1246 123 126 VAL CB C 31.050 0.3 1 1247 123 126 VAL CG1 C 22.264 0.3 1 1248 123 126 VAL CG2 C 24.886 0.3 1 1249 123 126 VAL N N 122.660 0.3 1 1250 124 127 GLU H H 8.696 0.03 1 1251 124 127 GLU HA H 3.780 0.03 1 1252 124 127 GLU HB2 H 1.912 0.03 2 1253 124 127 GLU HB3 H 2.186 0.03 2 1254 124 127 GLU HG2 H 2.135 0.03 2 1255 124 127 GLU HG3 H 2.343 0.03 2 1256 124 127 GLU C C 179.925 0.3 1 1257 124 127 GLU CA C 60.658 0.3 1 1258 124 127 GLU CB C 29.579 0.3 1 1259 124 127 GLU CG C 37.858 0.3 1 1260 124 127 GLU N N 121.363 0.3 1 1261 125 128 ASN H H 7.932 0.03 1 1262 125 128 ASN HA H 4.411 0.03 1 1263 125 128 ASN HB2 H 2.722 0.03 2 1264 125 128 ASN HB3 H 2.800 0.03 2 1265 125 128 ASN HD21 H 7.631 0.03 2 1266 125 128 ASN HD22 H 6.999 0.03 2 1267 125 128 ASN C C 177.155 0.3 1 1268 125 128 ASN CA C 56.084 0.3 1 1269 125 128 ASN CB C 38.479 0.3 1 1270 125 128 ASN N N 118.720 0.3 1 1271 125 128 ASN ND2 N 113.274 0.3 1 1272 126 129 LEU H H 8.220 0.03 1 1273 126 129 LEU HA H 4.295 0.03 1 1274 126 129 LEU HB2 H 2.056 0.03 2 1275 126 129 LEU HB3 H 2.459 0.03 2 1276 126 129 LEU HD1 H 1.016 0.03 2 1277 126 129 LEU HD2 H 1.586 0.03 2 1278 126 129 LEU HG H 1.028 0.03 1 1279 126 129 LEU C C 178.502 0.3 1 1280 126 129 LEU CA C 58.295 0.3 1 1281 126 129 LEU CB C 42.481 0.3 1 1282 126 129 LEU CD1 C 22.781 0.3 1 1283 126 129 LEU CG C 26.694 0.3 1 1284 126 129 LEU N N 123.119 0.3 1 1285 127 130 ILE H H 8.589 0.03 1 1286 127 130 ILE HA H 3.462 0.03 1 1287 127 130 ILE HB H 1.912 0.03 1 1288 127 130 ILE HD1 H 0.776 0.03 1 1289 127 130 ILE HG12 H 1.061 0.03 1 1290 127 130 ILE HG13 H 1.865 0.03 1 1291 127 130 ILE HG2 H 0.888 0.03 1 1292 127 130 ILE C C 178.386 0.3 1 1293 127 130 ILE CA C 65.556 0.3 1 1294 127 130 ILE CB C 37.547 0.3 1 1295 127 130 ILE CD1 C 14.490 0.3 1 1296 127 130 ILE CG1 C 30.626 0.3 1 1297 127 130 ILE CG2 C 17.647 0.3 1 1298 127 130 ILE N N 118.388 0.3 1 1299 128 131 ALA H H 7.596 0.03 1 1300 128 131 ALA HA H 4.192 0.03 1 1301 128 131 ALA HB H 1.534 0.03 1 1302 128 131 ALA C C 179.271 0.3 1 1303 128 131 ALA CA C 54.776 0.3 1 1304 128 131 ALA CB C 18.262 0.3 1 1305 128 131 ALA N N 121.498 0.3 1 1306 129 132 LYS H H 7.708 0.03 1 1307 129 132 LYS HA H 4.348 0.03 1 1308 129 132 LYS HB2 H 2.052 0.03 2 1309 129 132 LYS HD2 H 1.738 0.03 2 1310 129 132 LYS HE2 H 2.909 0.03 2 1311 129 132 LYS HE3 H 2.988 0.03 2 1312 129 132 LYS HG2 H 1.596 0.03 2 1313 129 132 LYS C C 178.502 0.3 1 1314 129 132 LYS CA C 58.285 0.3 1 1315 129 132 LYS CB C 33.311 0.3 1 1316 129 132 LYS CD C 29.837 0.3 1 1317 129 132 LYS CE C 42.369 0.3 1 1318 129 132 LYS CG C 25.058 0.3 1 1319 129 132 LYS N N 117.255 0.3 1 1320 130 133 ILE H H 7.606 0.03 1 1321 130 133 ILE HA H 4.558 0.03 1 1322 130 133 ILE HB H 2.106 0.03 1 1323 130 133 ILE HD1 H 0.699 0.03 1 1324 130 133 ILE HG12 H 1.542 0.03 1 1325 130 133 ILE HG13 H 1.346 0.03 1 1326 130 133 ILE HG2 H 0.878 0.03 1 1327 130 133 ILE C C 175.000 0.3 1 1328 130 133 ILE CA C 61.391 0.3 1 1329 130 133 ILE CB C 38.781 0.3 1 1330 130 133 ILE CD1 C 14.847 0.3 1 1331 130 133 ILE CG1 C 25.230 0.3 1 1332 130 133 ILE CG2 C 17.480 0.3 1 1333 130 133 ILE N N 112.632 0.3 1 1334 131 134 SER H H 7.552 0.03 1 1335 131 134 SER HA H 4.363 0.03 1 1336 131 134 SER HB2 H 3.816 0.03 2 1337 131 134 SER HB3 H 3.944 0.03 2 1338 131 134 SER C C 178.271 0.3 1 1339 131 134 SER CA C 60.808 0.3 1 1340 131 134 SER CB C 65.574 0.3 1 1341 131 134 SER N N 124.380 0.3 1 stop_ save_