data_15028 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments of Trx-ArsC complex ; _BMRB_accession_number 15028 _BMRB_flat_file_name bmr15028.str _Entry_type original _Submission_date 2006-11-13 _Accession_date 2006-11-13 _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 Jin Changwen . . 2 Hu Yunfei . . 3 Li You . . 4 Zhang Xinxin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1265 "13C chemical shifts" 740 "15N chemical shifts" 249 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-23 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 7108 'Trx monomer, reduced' 7109 'Trx monomer, oxidized' stop_ _Original_release_date 2008-06-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformational fluctuations coupled to the thiol-disulfide transfer between thioredoxin and arsenate reductase in Bacillus subtilis' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17303556 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Y. . . 2 Hu Y. . . 3 Zhang X. . . 4 Xu H. . . 5 Lescop E. . . 6 Xia B. . . 7 Jin C. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 282 _Journal_issue 15 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11078 _Page_last 11083 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Trx-ArsC complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label thioredoxin $thioredoxin arsenate_reductase $arsenate_reductase stop_ _System_molecular_weight 26890.4 _System_physical_state native _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_thioredoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common thioredoxin _Molecular_mass 11377.1 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; MAIVKATDQSFSAETSEGVV LADFWAPWCGPSKMIAPVLE ELDQEMGDKLKIVKIDVDEN QETAGKYGVMSIPTLLVLKD GEVVETSVGFKPKEALQELV NKHL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ILE 4 VAL 5 LYS 6 ALA 7 THR 8 ASP 9 GLN 10 SER 11 PHE 12 SER 13 ALA 14 GLU 15 THR 16 SER 17 GLU 18 GLY 19 VAL 20 VAL 21 LEU 22 ALA 23 ASP 24 PHE 25 TRP 26 ALA 27 PRO 28 TRP 29 CYS 30 GLY 31 PRO 32 SER 33 LYS 34 MET 35 ILE 36 ALA 37 PRO 38 VAL 39 LEU 40 GLU 41 GLU 42 LEU 43 ASP 44 GLN 45 GLU 46 MET 47 GLY 48 ASP 49 LYS 50 LEU 51 LYS 52 ILE 53 VAL 54 LYS 55 ILE 56 ASP 57 VAL 58 ASP 59 GLU 60 ASN 61 GLN 62 GLU 63 THR 64 ALA 65 GLY 66 LYS 67 TYR 68 GLY 69 VAL 70 MET 71 SER 72 ILE 73 PRO 74 THR 75 LEU 76 LEU 77 VAL 78 LEU 79 LYS 80 ASP 81 GLY 82 GLU 83 VAL 84 VAL 85 GLU 86 THR 87 SER 88 VAL 89 GLY 90 PHE 91 LYS 92 PRO 93 LYS 94 GLU 95 ALA 96 LEU 97 GLN 98 GLU 99 LEU 100 VAL 101 ASN 102 LYS 103 HIS 104 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-16 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 PDB 2GZY "Solution Structures Of The Reduced Form Of Thioredoxin From Bacillus Subtilis" 100.00 104 99.04 99.04 1.86e-66 PDB 2GZZ "Solution Structures Of The Oxidized Form Of Thioredoxin From Bacillus Subtilis" 100.00 104 99.04 99.04 1.86e-66 PDB 2IPA "Solution Structure Of Trx-Arsc Complex" 100.00 104 100.00 100.00 2.17e-67 PDB 2VOC "Thioredoxin A Active Site Mutants Form Mixed Disulfide Dimers That Resemble Enzyme-substrate Reaction Intermediate" 100.00 112 100.00 100.00 1.42e-67 DBJ BAI86356 "thioredoxin [Bacillus subtilis subsp. natto BEST195]" 100.00 104 99.04 99.04 1.86e-66 DBJ BAM54098 "thioredoxin [Bacillus subtilis BEST7613]" 100.00 104 99.04 99.04 1.86e-66 DBJ BAM58927 "thioredoxin [Bacillus subtilis BEST7003]" 100.00 104 99.04 99.04 1.86e-66 DBJ GAK79977 "thioredoxin [Bacillus subtilis Miyagi-4]" 100.00 104 99.04 99.04 1.86e-66 EMBL CAA99577 "thioredoxin [Bacillus subtilis]" 100.00 104 99.04 99.04 1.86e-66 EMBL CAB14810 "thioredoxin [Bacillus subtilis subsp. subtilis str. 168]" 100.00 104 99.04 99.04 1.86e-66 EMBL CBI43781 "thioredoxin [Bacillus amyloliquefaciens DSM 7]" 100.00 104 98.08 99.04 7.44e-66 EMBL CCF06106 "thioredoxin [Bacillus methylotrophicus CAU B946]" 100.00 104 98.08 99.04 7.44e-66 EMBL CCG50792 "thioredoxin [Bacillus methylotrophicus YAU B9601-Y2]" 100.00 104 98.08 99.04 7.44e-66 GB AAA87315 "thioredoxin [Bacillus subtilis subsp. subtilis str. 168]" 100.00 104 99.04 99.04 1.86e-66 GB ABS74914 "TrxA [Bacillus amyloliquefaciens subsp. plantarum str. FZB42]" 100.00 104 98.08 99.04 7.44e-66 GB ADM38802 "thioredoxin [Bacillus subtilis subsp. spizizenii str. W23]" 100.00 104 99.04 99.04 1.86e-66 GB ADP33333 "thioredoxin [Bacillus atrophaeus 1942]" 100.00 104 97.12 99.04 1.19e-65 GB ADV93643 "thioredoxin [Bacillus subtilis BSn5]" 100.00 104 99.04 99.04 1.86e-66 REF NP_390728 "thioredoxin [Bacillus subtilis subsp. subtilis str. 168]" 100.00 104 99.04 99.04 1.86e-66 REF WP_003152560 "MULTISPECIES: thioredoxin [Bacillus]" 100.00 104 98.08 99.04 7.44e-66 REF WP_003222500 "MULTISPECIES: thioredoxin [Bacillales]" 100.00 104 99.04 99.04 1.86e-66 REF WP_003325184 "MULTISPECIES: thioredoxin [Bacillus subtilis group]" 100.00 104 97.12 99.04 1.19e-65 REF WP_014664890 "MULTISPECIES: thioredoxin [Bacillus]" 100.00 104 98.08 99.04 2.53e-66 SP P14949 "RecName: Full=Thioredoxin; Short=Trx" 100.00 104 99.04 99.04 1.86e-66 stop_ save_ save_arsenate_reductase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common arsenate_reductase _Molecular_mass 15531.3 _Mol_thiol_state 'all disulfide bound' _Details . _Residue_count 139 _Mol_residue_sequence ; MENKIIYFLSTGNSARSQMA EGWAKQYLGDEWKVYSAGIE AHGLNPNAVKAMKEVGIDIS NQTSDIIDSDILNNADLVVT LSGDAADKCPMTPPHVKREH WGFDDPARAQGTEEEKWAFF QRVRDEIGNRLKEFAETGK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 ASN 4 LYS 5 ILE 6 ILE 7 TYR 8 PHE 9 LEU 10 SER 11 THR 12 GLY 13 ASN 14 SER 15 ALA 16 ARG 17 SER 18 GLN 19 MET 20 ALA 21 GLU 22 GLY 23 TRP 24 ALA 25 LYS 26 GLN 27 TYR 28 LEU 29 GLY 30 ASP 31 GLU 32 TRP 33 LYS 34 VAL 35 TYR 36 SER 37 ALA 38 GLY 39 ILE 40 GLU 41 ALA 42 HIS 43 GLY 44 LEU 45 ASN 46 PRO 47 ASN 48 ALA 49 VAL 50 LYS 51 ALA 52 MET 53 LYS 54 GLU 55 VAL 56 GLY 57 ILE 58 ASP 59 ILE 60 SER 61 ASN 62 GLN 63 THR 64 SER 65 ASP 66 ILE 67 ILE 68 ASP 69 SER 70 ASP 71 ILE 72 LEU 73 ASN 74 ASN 75 ALA 76 ASP 77 LEU 78 VAL 79 VAL 80 THR 81 LEU 82 SER 83 GLY 84 ASP 85 ALA 86 ALA 87 ASP 88 LYS 89 CYS 90 PRO 91 MET 92 THR 93 PRO 94 PRO 95 HIS 96 VAL 97 LYS 98 ARG 99 GLU 100 HIS 101 TRP 102 GLY 103 PHE 104 ASP 105 ASP 106 PRO 107 ALA 108 ARG 109 ALA 110 GLN 111 GLY 112 THR 113 GLU 114 GLU 115 GLU 116 LYS 117 TRP 118 ALA 119 PHE 120 PHE 121 GLN 122 ARG 123 VAL 124 ARG 125 ASP 126 GLU 127 ILE 128 GLY 129 ASN 130 ARG 131 LEU 132 LYS 133 GLU 134 PHE 135 ALA 136 GLU 137 THR 138 GLY 139 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 6075 ArsC 100.00 139 97.84 97.84 1.81e-96 BMRB 6563 arsenate_reductase 100.00 139 97.84 97.84 1.81e-96 PDB 1JL3 "Crystal Structure Of B. Subtilis Arsc" 100.00 139 97.84 97.84 1.81e-96 PDB 1Z2D "Solution Structure Of Bacillus Subtilis Arsc In Reduced State" 100.00 139 97.84 97.84 1.81e-96 PDB 1Z2E "Solution Structure Of Bacillus Subtilis Arsc In Oxidized State" 100.00 139 97.84 97.84 1.81e-96 PDB 2IPA "Solution Structure Of Trx-Arsc Complex" 100.00 139 100.00 100.00 2.40e-98 DBJ BAA06970 "ORF109 [Bacillus subtilis]" 100.00 139 97.84 97.84 1.81e-96 DBJ BAA12434 "YqcM [Bacillus subtilis]" 100.00 139 97.84 97.84 1.81e-96 DBJ BAM58640 "arsenate reductase [Bacillus subtilis BEST7003]" 100.00 139 97.84 97.84 1.81e-96 EMBL CAB14519 "thioredoxin-coupled arsenate reductase [Bacillus subtilis subsp. subtilis str. 168]" 100.00 139 97.84 97.84 1.81e-96 EMBL CEI57801 "arsenate reductase ArsC [Bacillus subtilis]" 100.00 139 97.84 97.84 1.81e-96 EMBL CEJ78223 "arsenate reductase ArsC [Bacillus sp.]" 100.00 139 97.84 97.84 1.81e-96 GB ADV93326 "arsenate reductase [Bacillus subtilis BSn5]" 100.00 139 97.84 97.84 1.81e-96 GB AFH58698 "arsenate reductase, partial [uncultured Bacillus sp.]" 57.55 80 98.75 98.75 1.73e-50 GB AFH58699 "arsenate reductase, partial [uncultured Bacillus sp.]" 58.99 82 98.78 98.78 2.20e-52 GB AFH58701 "arsenate reductase, partial [uncultured Bacillus sp.]" 57.55 80 98.75 98.75 1.73e-50 GB AFH58702 "arsenate reductase, partial [uncultured Bacillus sp.]" 56.12 78 98.72 98.72 1.38e-48 REF NP_390455 "arsenate reductase ArsC [Bacillus subtilis subsp. subtilis str. 168]" 100.00 139 97.84 97.84 1.81e-96 REF WP_004398596 "arsenate reductase [Bacillus subtilis]" 100.00 139 97.84 97.84 1.81e-96 REF WP_029318100 "arsenate reductase [Bacillus subtilis]" 100.00 139 97.12 97.84 5.84e-96 REF YP_004204353 "arsenate reductase [Bacillus subtilis BSn5]" 100.00 139 97.84 97.84 1.81e-96 REF YP_007534562 "thioredoxin-coupled arsenate reductase ArsC [Bacillus subtilis subsp. subtilis 6051-HGW]" 100.00 139 97.84 97.84 1.81e-96 SP P45947 "RecName: Full=Protein ArsC; AltName: Full=Arsenate reductase; AltName: Full=Arsenical pump modifier; AltName: Full=Low molecula" 100.00 139 97.84 97.84 1.81e-96 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $thioredoxin 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis $arsenate_reductase 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis 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 _Details $thioredoxin 'recombinant technology' . Escherichia coli . 'pET21a & pET28a' ; Trx was recombinanted in pET21a ArsC was recombinanted in pET28a ; $arsenate_reductase 'recombinant technology' . Escherichia coli . 'pET21a & pET28a' ; Trx was recombinanted in pET21a ArsC was recombinanted in pET28a ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '13C,15N-Trx forms complex with unlabeled ArsC' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $thioredoxin . mM 1 2 '[U-13C; U-15N]' $arsenate_reductase . mM 1 2 . Tris-HCl 20 mM . . . Na2SO4 20 mM . . . KCL 40 mM . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'unlabeled Trx forms complex with 13C,15N-ArsC' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $thioredoxin . mM . $arsenate_reductase . mM '[U-13C; U-15N]' Tris-HCl 20 mM . Na2SO4 20 mM . KCL 40 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'B Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_nmr_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_nmr_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_6 _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' 0.08 . M pH 6.85 . pH pressure 1 . atm temperature 303 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS P 31 'methyl protons' ppm 0.00 . indirect . . . 0.404808636 $entry_citation $entry_citation 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 '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name thioredoxin _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ALA HA H 4.166 0.03 1 2 2 2 ALA HB H 1.470 0.03 1 3 2 2 ALA CA C 51.581 0.30 1 4 2 2 ALA CB C 19.831 0.30 1 5 3 3 ILE H H 8.617 0.03 1 6 3 3 ILE HA H 4.710 0.03 1 7 3 3 ILE HB H 1.627 0.03 1 8 3 3 ILE HG12 H 0.764 0.03 1 9 3 3 ILE HG13 H 1.542 0.03 1 10 3 3 ILE HG2 H 0.654 0.03 1 11 3 3 ILE HD1 H 0.725 0.03 1 12 3 3 ILE CA C 61.081 0.30 1 13 3 3 ILE CB C 38.581 0.30 1 14 3 3 ILE CG1 C 28.206 0.30 1 15 3 3 ILE CG2 C 17.455 0.30 1 16 3 3 ILE CD1 C 13.705 0.30 1 17 3 3 ILE N N 122.516 0.30 1 18 4 4 VAL H H 9.008 0.03 1 19 4 4 VAL HA H 4.396 0.03 1 20 4 4 VAL HB H 2.018 0.03 1 21 4 4 VAL HG1 H 0.877 0.03 2 22 4 4 VAL HG2 H 0.851 0.03 2 23 4 4 VAL CA C 60.581 0.30 1 24 4 4 VAL CB C 35.581 0.30 1 25 4 4 VAL CG1 C 20.831 0.30 1 26 4 4 VAL CG2 C 20.581 0.30 1 27 4 4 VAL N N 127.789 0.30 1 28 5 5 LYS H H 8.553 0.03 1 29 5 5 LYS HA H 4.846 0.03 1 30 5 5 LYS HB2 H 1.829 0.03 2 31 5 5 LYS HG2 H 1.317 0.03 2 32 5 5 LYS HG3 H 1.591 0.03 2 33 5 5 LYS HD2 H 1.786 0.03 2 34 5 5 LYS HE2 H 3.031 0.03 2 35 5 5 LYS HE3 H 3.071 0.03 2 36 5 5 LYS CA C 56.081 0.30 1 37 5 5 LYS CB C 33.206 0.30 1 38 5 5 LYS CG C 25.331 0.30 1 39 5 5 LYS CD C 29.956 0.30 1 40 5 5 LYS CE C 42.206 0.30 1 41 5 5 LYS N N 125.890 0.30 1 42 6 6 ALA H H 8.899 0.03 1 43 6 6 ALA HA H 4.749 0.03 1 44 6 6 ALA HB H 1.246 0.03 1 45 6 6 ALA CA C 50.221 0.30 1 46 6 6 ALA CB C 23.206 0.30 1 47 6 6 ALA N N 127.156 0.30 1 48 7 7 THR H H 7.961 0.03 1 49 7 7 THR HA H 4.759 0.03 1 50 7 7 THR HB H 4.801 0.03 1 51 7 7 THR HG2 H 1.259 0.03 1 52 7 7 THR CA C 59.096 0.30 1 53 7 7 THR CB C 73.832 0.30 1 54 7 7 THR CG2 C 21.706 0.30 1 55 7 7 THR N N 107.855 0.30 1 56 8 8 ASP H H 8.788 0.03 1 57 8 8 ASP HA H 4.441 0.03 1 58 8 8 ASP HB2 H 2.756 0.03 2 59 8 8 ASP HB3 H 2.786 0.03 2 60 8 8 ASP CA C 57.831 0.30 1 61 8 8 ASP CB C 41.456 0.30 1 62 8 8 ASP N N 119.984 0.30 1 63 9 9 GLN H H 8.086 0.03 1 64 9 9 GLN HA H 4.269 0.03 1 65 9 9 GLN HB2 H 2.095 0.03 2 66 9 9 GLN HG2 H 2.489 0.03 2 67 9 9 GLN HE21 H 7.630 0.03 2 68 9 9 GLN HE22 H 6.950 0.03 2 69 9 9 GLN CA C 58.456 0.30 1 70 9 9 GLN CB C 28.706 0.30 1 71 9 9 GLN CG C 34.331 0.30 1 72 9 9 GLN N N 115.976 0.30 1 73 9 9 GLN NE2 N 112.707 0.30 1 74 10 10 SER H H 7.850 0.03 1 75 10 10 SER HA H 4.811 0.03 1 76 10 10 SER HB2 H 4.394 0.03 2 77 10 10 SER HB3 H 3.767 0.03 2 78 10 10 SER CA C 58.331 0.30 1 79 10 10 SER CB C 66.832 0.30 1 80 10 10 SER N N 114.078 0.30 1 81 11 11 PHE H H 8.506 0.03 1 82 11 11 PHE HA H 3.646 0.03 1 83 11 11 PHE HB2 H 3.176 0.03 2 84 11 11 PHE HB3 H 3.074 0.03 2 85 11 11 PHE HD1 H 6.865 0.03 3 86 11 11 PHE CA C 64.457 0.30 1 87 11 11 PHE CB C 39.206 0.30 1 88 11 11 PHE N N 123.992 0.30 1 89 12 12 SER H H 9.380 0.03 1 90 12 12 SER HA H 3.986 0.03 1 91 12 12 SER HB2 H 3.986 0.03 2 92 12 12 SER CA C 62.331 0.30 1 93 12 12 SER CB C 62.331 0.30 1 94 12 12 SER N N 115.871 0.30 1 95 13 13 ALA H H 8.208 0.03 1 96 13 13 ALA HA H 4.151 0.03 1 97 13 13 ALA HB H 1.476 0.03 1 98 13 13 ALA CA C 54.856 0.30 1 99 13 13 ALA CB C 18.330 0.30 1 100 13 13 ALA N N 124.308 0.30 1 101 14 14 GLU H H 8.208 0.03 1 102 14 14 GLU HA H 4.269 0.03 1 103 14 14 GLU HB2 H 1.678 0.03 2 104 14 14 GLU HB3 H 1.862 0.03 2 105 14 14 GLU HG2 H 2.091 0.03 2 106 14 14 GLU HG3 H 2.485 0.03 2 107 14 14 GLU CA C 57.206 0.30 1 108 14 14 GLU CB C 30.456 0.30 1 109 14 14 GLU CG C 34.706 0.30 1 110 14 14 GLU N N 114.184 0.30 1 111 15 15 THR H H 7.354 0.03 1 112 15 15 THR HA H 4.303 0.03 1 113 15 15 THR HB H 4.129 0.03 1 114 15 15 THR HG2 H 0.176 0.03 1 115 15 15 THR CA C 61.331 0.30 1 116 15 15 THR CB C 69.707 0.30 1 117 15 15 THR CG2 C 19.581 0.30 1 118 15 15 THR N N 131.269 0.30 1 119 16 16 SER H H 7.142 0.03 1 120 16 16 SER HA H 4.045 0.03 1 121 16 16 SER HB2 H 4.037 0.03 2 122 16 16 SER HB3 H 3.942 0.03 2 123 16 16 SER CA C 61.331 0.30 1 124 16 16 SER CB C 64.206 0.30 1 125 16 16 SER N N 115.660 0.30 1 126 17 17 GLU H H 7.584 0.03 1 127 17 17 GLU HA H 4.766 0.03 1 128 17 17 GLU HB2 H 1.767 0.03 2 129 17 17 GLU HB3 H 1.917 0.03 2 130 17 17 GLU HG2 H 2.127 0.03 2 131 17 17 GLU CA C 54.999 0.30 1 132 17 17 GLU CB C 33.581 0.30 1 133 17 17 GLU CG C 36.206 0.30 1 134 17 17 GLU N N 117.664 0.30 1 135 18 18 GLY H H 8.763 0.03 1 136 18 18 GLY HA2 H 3.905 0.03 2 137 18 18 GLY HA3 H 4.029 0.03 2 138 18 18 GLY CA C 44.956 0.30 1 139 18 18 GLY N N 110.070 0.30 1 140 19 19 VAL H H 8.467 0.03 1 141 19 19 VAL HA H 5.007 0.03 1 142 19 19 VAL HB H 2.060 0.03 1 143 19 19 VAL HG1 H 1.036 0.03 2 144 19 19 VAL HG2 H 0.800 0.03 2 145 19 19 VAL CA C 62.456 0.30 1 146 19 19 VAL CB C 31.581 0.30 1 147 19 19 VAL CG1 C 22.331 0.30 1 148 19 19 VAL CG2 C 21.081 0.30 1 149 19 19 VAL N N 123.359 0.30 1 150 20 20 VAL H H 9.136 0.03 1 151 20 20 VAL HA H 5.137 0.03 1 152 20 20 VAL HB H 1.796 0.03 1 153 20 20 VAL HG1 H 0.669 0.03 2 154 20 20 VAL HG2 H 0.781 0.03 2 155 20 20 VAL CA C 59.331 0.30 1 156 20 20 VAL CB C 36.331 0.30 1 157 20 20 VAL CG1 C 21.831 0.30 1 158 20 20 VAL CG2 C 22.081 0.30 1 159 20 20 VAL N N 129.371 0.30 1 160 21 21 LEU H H 8.895 0.03 1 161 21 21 LEU HA H 5.333 0.03 1 162 21 21 LEU HB2 H 1.165 0.03 2 163 21 21 LEU HB3 H 1.890 0.03 2 164 21 21 LEU HG H 1.341 0.03 1 165 21 21 LEU HD1 H 0.754 0.03 2 166 21 21 LEU HD2 H 0.720 0.03 2 167 21 21 LEU CA C 52.706 0.30 1 168 21 21 LEU CB C 45.581 0.30 1 169 21 21 LEU CG C 26.956 0.30 1 170 21 21 LEU CD1 C 24.581 0.30 1 171 21 21 LEU CD2 C 27.081 0.30 1 172 21 21 LEU N N 127.789 0.30 1 173 22 22 ALA H H 9.786 0.03 1 174 22 22 ALA HA H 5.348 0.03 1 175 22 22 ALA HB H 1.166 0.03 1 176 22 22 ALA CA C 49.706 0.30 1 177 22 22 ALA CB C 21.081 0.30 1 178 22 22 ALA N N 129.265 0.30 1 179 23 23 ASP H H 9.160 0.03 1 180 23 23 ASP HA H 5.168 0.03 1 181 23 23 ASP HB2 H 2.180 0.03 2 182 23 23 ASP HB3 H 2.769 0.03 2 183 23 23 ASP CA C 52.081 0.30 1 184 23 23 ASP CB C 39.956 0.30 1 185 23 23 ASP N N 120.722 0.30 1 186 24 24 PHE H H 9.255 0.03 1 187 24 24 PHE HA H 5.278 0.03 1 188 24 24 PHE HB2 H 2.715 0.03 2 189 24 24 PHE HB3 H 3.435 0.03 2 190 24 24 PHE HD1 H 7.230 0.03 3 191 24 24 PHE CA C 57.581 0.30 1 192 24 24 PHE CB C 38.706 0.30 1 193 24 24 PHE N N 127.789 0.30 1 194 25 25 TRP H H 8.668 0.03 1 195 25 25 TRP HA H 4.740 0.03 1 196 25 25 TRP HB2 H 3.162 0.03 2 197 25 25 TRP HB3 H 3.204 0.03 2 198 25 25 TRP HD1 H 7.207 0.03 1 199 25 25 TRP HE1 H 10.376 0.03 1 200 25 25 TRP HE3 H 7.005 0.03 4 201 25 25 TRP HZ2 H 7.564 0.03 4 202 25 25 TRP HZ3 H 6.763 0.03 4 203 25 25 TRP CA C 54.803 0.30 1 204 25 25 TRP CB C 31.081 0.30 1 205 25 25 TRP CD1 C 127.029 0.30 4 206 25 25 TRP CZ2 C 114.810 0.30 4 207 25 25 TRP N N 122.516 0.30 1 208 25 25 TRP NE1 N 129.581 0.30 1 209 26 26 ALA H H 8.039 0.03 1 210 26 26 ALA HA H 3.657 0.03 1 211 26 26 ALA HB H 0.515 0.03 1 212 26 26 ALA CA C 51.081 0.30 1 213 26 26 ALA CB C 21.331 0.30 1 214 26 26 ALA N N 118.402 0.30 1 215 27 27 PRO HA H 4.199 0.03 1 216 27 27 PRO HB2 H 2.064 0.03 2 217 27 27 PRO HB3 H 2.451 0.03 2 218 27 27 PRO HG2 H 1.928 0.03 2 219 27 27 PRO HG3 H 2.023 0.03 2 220 27 27 PRO HD2 H 2.588 0.03 2 221 27 27 PRO HD3 H 3.358 0.03 2 222 27 27 PRO CA C 64.957 0.30 1 223 27 27 PRO CB C 32.081 0.30 1 224 27 27 PRO CG C 27.331 0.30 1 225 27 27 PRO CD C 51.456 0.30 1 226 28 28 TRP H H 6.247 0.03 1 227 28 28 TRP HA H 4.538 0.03 1 228 28 28 TRP HB2 H 3.030 0.03 2 229 28 28 TRP HB3 H 3.381 0.03 2 230 28 28 TRP HD1 H 7.432 0.03 1 231 28 28 TRP HE1 H 10.893 0.03 1 232 28 28 TRP HZ2 H 7.432 0.03 4 233 28 28 TRP CA C 54.456 0.30 1 234 28 28 TRP CB C 28.831 0.30 1 235 28 28 TRP CD1 C 128.623 0.30 4 236 28 28 TRP N N 110.070 0.30 1 237 28 28 TRP NE1 N 107.644 0.30 1 238 29 29 CYS H H 7.016 0.03 1 239 29 29 CYS HA H 4.750 0.03 1 240 29 29 CYS HB2 H 1.273 0.03 2 241 29 29 CYS HB3 H 2.213 0.03 2 242 29 29 CYS CA C 53.925 0.30 1 243 29 29 CYS CB C 39.581 0.30 1 244 29 29 CYS N N 119.984 0.30 1 245 30 30 GLY HA2 H 3.828 0.03 2 246 30 30 GLY HA3 H 4.209 0.03 2 247 30 30 GLY CA C 49.081 0.30 1 248 31 31 PRO HA H 4.391 0.03 1 249 31 31 PRO HB2 H 1.670 0.03 2 250 31 31 PRO HB3 H 2.485 0.03 2 251 31 31 PRO HD2 H 3.621 0.03 1 252 31 31 PRO HD3 H 3.621 0.03 1 253 31 31 PRO CA C 65.082 0.30 1 254 31 31 PRO CB C 32.081 0.30 1 255 31 31 PRO CG C 27.456 0.30 1 256 31 31 PRO CD C 49.956 0.30 1 257 32 32 SER H H 7.457 0.03 1 258 32 32 SER HA H 4.400 0.03 1 259 32 32 SER HB2 H 4.423 0.03 2 260 32 32 SER CA C 60.581 0.30 1 261 32 32 SER CB C 63.674 0.30 1 262 32 32 SER N N 111.969 0.30 1 263 33 33 LYS H H 7.836 0.03 1 264 33 33 LYS HA H 4.095 0.03 1 265 33 33 LYS HB2 H 1.882 0.03 1 266 33 33 LYS HB3 H 1.882 0.03 1 267 33 33 LYS HG2 H 1.610 0.03 2 268 33 33 LYS HG3 H 1.641 0.03 2 269 33 33 LYS HD2 H 1.886 0.03 2 270 33 33 LYS HD3 H 1.949 0.03 2 271 33 33 LYS HE2 H 2.793 0.03 2 272 33 33 LYS HE3 H 3.107 0.03 2 273 33 33 LYS CA C 59.581 0.30 1 274 33 33 LYS CB C 32.206 0.30 1 275 33 33 LYS CG C 25.956 0.30 1 276 33 33 LYS CD C 29.456 0.30 1 277 33 33 LYS CE C 42.081 0.30 1 278 33 33 LYS N N 125.680 0.30 1 279 34 34 MET H H 8.133 0.03 1 280 34 34 MET HA H 4.184 0.03 1 281 34 34 MET HB2 H 1.923 0.03 1 282 34 34 MET HB3 H 1.923 0.03 1 283 34 34 MET HG2 H 2.452 0.03 2 284 34 34 MET HG3 H 2.510 0.03 2 285 34 34 MET HE H 1.708 0.03 1 286 34 34 MET CA C 57.706 0.30 1 287 34 34 MET CB C 32.581 0.30 1 288 34 34 MET CG C 32.081 0.30 1 289 34 34 MET CE C 16.205 0.30 1 290 34 34 MET N N 118.508 0.30 1 291 35 35 ILE H H 6.901 0.03 1 292 35 35 ILE HA H 4.351 0.03 1 293 35 35 ILE HB H 2.008 0.03 1 294 35 35 ILE HG12 H 1.531 0.03 1 295 35 35 ILE HG13 H 1.640 0.03 1 296 35 35 ILE HG2 H 0.890 0.03 1 297 35 35 ILE HD1 H 0.890 0.03 1 298 35 35 ILE CA C 61.081 0.30 1 299 35 35 ILE CB C 39.581 0.30 1 300 35 35 ILE CG1 C 29.331 0.30 1 301 35 35 ILE CG2 C 16.580 0.30 1 302 35 35 ILE CD1 C 13.830 0.30 1 303 35 35 ILE N N 115.238 0.30 1 304 36 36 ALA H H 7.399 0.03 1 305 36 36 ALA HA H 3.859 0.03 1 306 36 36 ALA HB H 1.330 0.03 1 307 36 36 ALA CA C 57.706 0.30 1 308 36 36 ALA CB C 15.205 0.30 1 309 36 36 ALA N N 125.152 0.30 1 310 37 37 PRO HA H 4.344 0.03 1 311 37 37 PRO HB2 H 1.945 0.03 2 312 37 37 PRO HB3 H 2.329 0.03 2 313 37 37 PRO HG2 H 1.996 0.03 2 314 37 37 PRO HG3 H 2.077 0.03 2 315 37 37 PRO HD2 H 3.556 0.03 2 316 37 37 PRO HD3 H 3.980 0.03 2 317 37 37 PRO CA C 65.456 0.30 1 318 37 37 PRO CB C 30.956 0.30 1 319 37 37 PRO CG C 28.331 0.30 1 320 37 37 PRO CD C 49.956 0.30 1 321 38 38 VAL H H 6.749 0.03 1 322 38 38 VAL HA H 3.832 0.03 1 323 38 38 VAL HB H 2.374 0.03 1 324 38 38 VAL HG1 H 0.876 0.03 2 325 38 38 VAL HG2 H 1.245 0.03 2 326 38 38 VAL CA C 65.581 0.30 1 327 38 38 VAL CB C 31.331 0.30 1 328 38 38 VAL CG1 C 21.581 0.30 1 329 38 38 VAL CG2 C 21.706 0.30 1 330 38 38 VAL N N 119.035 0.30 1 331 39 39 LEU H H 7.843 0.03 1 332 39 39 LEU HA H 3.860 0.03 1 333 39 39 LEU HB2 H 1.302 0.03 2 334 39 39 LEU HB3 H 2.042 0.03 2 335 39 39 LEU HD1 H 0.633 0.03 2 336 39 39 LEU HD2 H 0.676 0.03 2 337 39 39 LEU CA C 57.706 0.30 1 338 39 39 LEU CB C 40.331 0.30 1 339 39 39 LEU CD1 C 22.206 0.30 1 340 39 39 LEU CD2 C 26.081 0.30 1 341 39 39 LEU N N 117.769 0.30 1 342 40 40 GLU H H 7.638 0.03 1 343 40 40 GLU HA H 3.908 0.03 1 344 40 40 GLU HB2 H 2.074 0.03 2 345 40 40 GLU HG2 H 2.184 0.03 2 346 40 40 GLU HG3 H 2.307 0.03 2 347 40 40 GLU CA C 59.706 0.30 1 348 40 40 GLU CB C 28.831 0.30 1 349 40 40 GLU CG C 36.331 0.30 1 350 40 40 GLU N N 117.769 0.30 1 351 41 41 GLU H H 7.596 0.03 1 352 41 41 GLU HA H 4.052 0.03 1 353 41 41 GLU HB2 H 2.012 0.03 2 354 41 41 GLU HB3 H 2.256 0.03 2 355 41 41 GLU HG2 H 2.150 0.03 2 356 41 41 GLU HG3 H 2.547 0.03 2 357 41 41 GLU CA C 59.831 0.30 1 358 41 41 GLU CB C 29.956 0.30 1 359 41 41 GLU CG C 36.581 0.30 1 360 41 41 GLU N N 119.984 0.30 1 361 42 42 LEU H H 8.255 0.03 1 362 42 42 LEU HA H 3.901 0.03 1 363 42 42 LEU HB2 H 1.560 0.03 2 364 42 42 LEU HB3 H 1.671 0.03 2 365 42 42 LEU HG H 1.572 0.03 1 366 42 42 LEU HD1 H 0.677 0.03 2 367 42 42 LEU HD2 H 0.741 0.03 2 368 42 42 LEU CA C 58.081 0.30 1 369 42 42 LEU CB C 42.581 0.30 1 370 42 42 LEU CG C 26.831 0.30 1 371 42 42 LEU CD1 C 25.456 0.30 1 372 42 42 LEU CD2 C 25.081 0.30 1 373 42 42 LEU N N 120.301 0.30 1 374 43 43 ASP H H 8.600 0.03 1 375 43 43 ASP HA H 4.233 0.03 1 376 43 43 ASP HB2 H 2.650 0.03 2 377 43 43 ASP CA C 57.706 0.30 1 378 43 43 ASP CB C 42.831 0.30 1 379 43 43 ASP N N 119.246 0.30 1 380 44 44 GLN H H 7.691 0.03 1 381 44 44 GLN HA H 4.017 0.03 1 382 44 44 GLN HB2 H 2.200 0.03 2 383 44 44 GLN HB3 H 2.251 0.03 2 384 44 44 GLN HG2 H 2.489 0.03 2 385 44 44 GLN HG3 H 2.576 0.03 2 386 44 44 GLN HE21 H 7.507 0.03 2 387 44 44 GLN HE22 H 6.811 0.03 2 388 44 44 GLN CA C 58.581 0.30 1 389 44 44 GLN CB C 28.581 0.30 1 390 44 44 GLN CG C 34.206 0.30 1 391 44 44 GLN N N 117.031 0.30 1 392 44 44 GLN NE2 N 111.969 0.30 1 393 45 45 GLU H H 7.632 0.03 1 394 45 45 GLU HA H 4.232 0.03 1 395 45 45 GLU HB2 H 2.053 0.03 2 396 45 45 GLU HG2 H 2.240 0.03 2 397 45 45 GLU HG3 H 2.393 0.03 2 398 45 45 GLU CA C 58.331 0.30 1 399 45 45 GLU CB C 31.081 0.30 1 400 45 45 GLU CG C 36.206 0.30 1 401 45 45 GLU N N 116.820 0.30 1 402 46 46 MET H H 8.557 0.03 1 403 46 46 MET HA H 4.749 0.03 1 404 46 46 MET HB2 H 2.104 0.03 2 405 46 46 MET HG2 H 2.455 0.03 2 406 46 46 MET HG3 H 2.551 0.03 2 407 46 46 MET HE H 2.050 0.03 1 408 46 46 MET CA C 55.741 0.30 1 409 46 46 MET CB C 33.831 0.30 1 410 46 46 MET CG C 32.331 0.30 1 411 46 46 MET CE C 17.705 0.30 1 412 46 46 MET N N 114.816 0.30 1 413 47 47 GLY H H 8.164 0.03 1 414 47 47 GLY HA2 H 4.132 0.03 2 415 47 47 GLY CA C 47.581 0.30 1 416 47 47 GLY N N 110.387 0.30 1 417 48 48 ASP H H 8.631 0.03 1 418 48 48 ASP HA H 4.542 0.03 1 419 48 48 ASP HB2 H 2.728 0.03 2 420 48 48 ASP CA C 55.206 0.30 1 421 48 48 ASP CB C 39.956 0.30 1 422 48 48 ASP N N 118.191 0.30 1 423 49 49 LYS H H 7.950 0.03 1 424 49 49 LYS HA H 4.384 0.03 1 425 49 49 LYS HB2 H 1.789 0.03 2 426 49 49 LYS HB3 H 1.926 0.03 2 427 49 49 LYS HG2 H 1.499 0.03 2 428 49 49 LYS HD2 H 1.709 0.03 2 429 49 49 LYS HD3 H 1.745 0.03 2 430 49 49 LYS HE2 H 3.033 0.03 2 431 49 49 LYS CA C 56.831 0.30 1 432 49 49 LYS CB C 34.456 0.30 1 433 49 49 LYS CG C 24.956 0.30 1 434 49 49 LYS CD C 29.206 0.30 1 435 49 49 LYS CE C 42.206 0.30 1 436 49 49 LYS N N 117.875 0.30 1 437 50 50 LEU H H 7.635 0.03 1 438 50 50 LEU HA H 4.614 0.03 1 439 50 50 LEU HB2 H 1.134 0.03 2 440 50 50 LEU HB3 H 1.709 0.03 2 441 50 50 LEU HG H 1.401 0.03 1 442 50 50 LEU HD1 H 0.832 0.03 2 443 50 50 LEU HD2 H 0.791 0.03 2 444 50 50 LEU CA C 53.706 0.30 1 445 50 50 LEU CB C 46.331 0.30 1 446 50 50 LEU CG C 26.956 0.30 1 447 50 50 LEU CD1 C 23.831 0.30 1 448 50 50 LEU CD2 C 26.956 0.30 1 449 50 50 LEU N N 119.141 0.30 1 450 51 51 LYS H H 7.636 0.03 1 451 51 51 LYS HA H 4.748 0.03 1 452 51 51 LYS HB2 H 1.807 0.03 2 453 51 51 LYS HG2 H 1.206 0.03 2 454 51 51 LYS HG3 H 1.407 0.03 2 455 51 51 LYS HD2 H 1.622 0.03 2 456 51 51 LYS HD3 H 1.681 0.03 2 457 51 51 LYS HE2 H 2.822 0.03 2 458 51 51 LYS HE3 H 3.040 0.03 2 459 51 51 LYS CA C 55.204 0.30 1 460 51 51 LYS CB C 34.831 0.30 1 461 51 51 LYS CG C 24.956 0.30 1 462 51 51 LYS CD C 29.456 0.30 1 463 51 51 LYS CE C 42.159 0.30 1 464 51 51 LYS N N 125.890 0.30 1 465 52 52 ILE H H 8.913 0.03 1 466 52 52 ILE HA H 5.152 0.03 1 467 52 52 ILE HB H 1.778 0.03 1 468 52 52 ILE HG12 H 0.886 0.03 1 469 52 52 ILE HG13 H 1.678 0.03 1 470 52 52 ILE HG2 H 0.812 0.03 1 471 52 52 ILE HD1 H 0.813 0.03 1 472 52 52 ILE CA C 59.331 0.30 1 473 52 52 ILE CB C 39.456 0.30 1 474 52 52 ILE CG1 C 28.331 0.30 1 475 52 52 ILE CG2 C 18.455 0.30 1 476 52 52 ILE CD1 C 14.830 0.30 1 477 52 52 ILE N N 127.789 0.30 1 478 53 53 VAL H H 8.984 0.03 1 479 53 53 VAL HA H 5.171 0.03 1 480 53 53 VAL HB H 1.517 0.03 1 481 53 53 VAL HG1 H 0.543 0.03 2 482 53 53 VAL HG2 H 0.562 0.03 2 483 53 53 VAL CA C 58.831 0.30 1 484 53 53 VAL CB C 34.706 0.30 1 485 53 53 VAL CG1 C 21.456 0.30 1 486 53 53 VAL CG2 C 22.206 0.30 1 487 53 53 VAL N N 124.414 0.30 1 488 54 54 LYS H H 8.930 0.03 1 489 54 54 LYS HA H 5.158 0.03 1 490 54 54 LYS HB2 H 1.655 0.03 2 491 54 54 LYS HB3 H 1.748 0.03 2 492 54 54 LYS HG2 H 1.400 0.03 2 493 54 54 LYS HD2 H 1.215 0.03 2 494 54 54 LYS HD3 H 1.353 0.03 2 495 54 54 LYS HE2 H 2.219 0.03 2 496 54 54 LYS CA C 55.081 0.30 1 497 54 54 LYS CB C 35.331 0.30 1 498 54 54 LYS CG C 24.206 0.30 1 499 54 54 LYS CD C 29.456 0.30 1 500 54 54 LYS CE C 40.956 0.30 1 501 54 54 LYS N N 124.414 0.30 1 502 55 55 ILE H H 9.188 0.03 1 503 55 55 ILE HA H 4.653 0.03 1 504 55 55 ILE HB H 1.248 0.03 1 505 55 55 ILE HG12 H 1.390 0.03 1 506 55 55 ILE HG13 H 0.623 0.03 1 507 55 55 ILE HG2 H 0.298 0.03 1 508 55 55 ILE HD1 H 0.396 0.03 1 509 55 55 ILE CA C 59.831 0.30 1 510 55 55 ILE CB C 41.581 0.30 1 511 55 55 ILE CG1 C 28.831 0.30 1 512 55 55 ILE CG2 C 16.330 0.30 1 513 55 55 ILE CD1 C 14.955 0.30 1 514 55 55 ILE N N 121.777 0.30 1 515 56 56 ASP H H 8.421 0.03 1 516 56 56 ASP HA H 3.954 0.03 1 517 56 56 ASP HB2 H 2.203 0.03 2 518 56 56 ASP HB3 H 2.504 0.03 2 519 56 56 ASP CA C 52.081 0.30 1 520 56 56 ASP CB C 40.331 0.30 1 521 56 56 ASP N N 128.211 0.30 1 522 57 57 VAL H H 8.987 0.03 1 523 57 57 VAL HA H 4.167 0.03 1 524 57 57 VAL HB H 2.343 0.03 1 525 57 57 VAL HG1 H 0.936 0.03 2 526 57 57 VAL HG2 H 1.270 0.03 2 527 57 57 VAL CA C 63.581 0.30 1 528 57 57 VAL CB C 31.331 0.30 1 529 57 57 VAL CG1 C 19.081 0.30 1 530 57 57 VAL CG2 C 24.456 0.30 1 531 57 57 VAL N N 121.777 0.30 1 532 58 58 ASP H H 8.897 0.03 1 533 58 58 ASP HA H 4.606 0.03 1 534 58 58 ASP HB2 H 2.606 0.03 2 535 58 58 ASP HB3 H 3.150 0.03 2 536 58 58 ASP CA C 56.706 0.30 1 537 58 58 ASP CB C 40.206 0.30 1 538 58 58 ASP N N 123.254 0.30 1 539 59 59 GLU H H 7.052 0.03 1 540 59 59 GLU HA H 4.327 0.03 1 541 59 59 GLU HB2 H 1.747 0.03 2 542 59 59 GLU HB3 H 2.169 0.03 2 543 59 59 GLU HG2 H 2.163 0.03 2 544 59 59 GLU HG3 H 2.298 0.03 2 545 59 59 GLU CA C 56.206 0.30 1 546 59 59 GLU CB C 32.206 0.30 1 547 59 59 GLU CG C 36.456 0.30 1 548 59 59 GLU N N 116.398 0.30 1 549 60 60 ASN H H 7.503 0.03 1 550 60 60 ASN HA H 5.271 0.03 1 551 60 60 ASN HB2 H 2.585 0.03 2 552 60 60 ASN HB3 H 2.760 0.03 2 553 60 60 ASN HD21 H 8.146 0.03 2 554 60 60 ASN HD22 H 7.533 0.03 2 555 60 60 ASN CA C 52.956 0.30 1 556 60 60 ASN CB C 40.081 0.30 1 557 60 60 ASN N N 119.141 0.30 1 558 60 60 ASN ND2 N 121.461 0.30 1 559 61 61 GLN H H 8.563 0.03 1 560 61 61 GLN HA H 4.219 0.03 1 561 61 61 GLN HB2 H 2.086 0.03 2 562 61 61 GLN HB3 H 2.188 0.03 2 563 61 61 GLN HG2 H 2.432 0.03 2 564 61 61 GLN HG3 H 2.545 0.03 2 565 61 61 GLN HE21 H 6.793 0.03 2 566 61 61 GLN HE22 H 7.762 0.03 2 567 61 61 GLN CA C 58.081 0.30 1 568 61 61 GLN CB C 29.831 0.30 1 569 61 61 GLN CG C 34.581 0.30 1 570 61 61 GLN N N 119.773 0.30 1 571 61 61 GLN NE2 N 113.129 0.30 1 572 62 62 GLU H H 9.557 0.03 1 573 62 62 GLU HA H 4.051 0.03 1 574 62 62 GLU HB2 H 1.940 0.03 2 575 62 62 GLU HG2 H 2.143 0.03 2 576 62 62 GLU HG3 H 2.327 0.03 2 577 62 62 GLU CA C 59.831 0.30 1 578 62 62 GLU CB C 29.456 0.30 1 579 62 62 GLU CG C 36.331 0.30 1 580 62 62 GLU N N 122.726 0.30 1 581 63 63 THR H H 8.918 0.03 1 582 63 63 THR HA H 3.830 0.03 1 583 63 63 THR HB H 3.693 0.03 1 584 63 63 THR HG2 H 0.479 0.03 1 585 63 63 THR CA C 67.831 0.30 1 586 63 63 THR CB C 68.206 0.30 1 587 63 63 THR CG2 C 21.456 0.30 1 588 63 63 THR N N 119.246 0.30 1 589 64 64 ALA H H 7.749 0.03 1 590 64 64 ALA HA H 3.735 0.03 1 591 64 64 ALA HB H 1.393 0.03 1 592 64 64 ALA CA C 55.456 0.30 1 593 64 64 ALA CB C 17.705 0.30 1 594 64 64 ALA N N 122.094 0.30 1 595 65 65 GLY H H 8.001 0.03 1 596 65 65 GLY HA2 H 3.866 0.03 2 597 65 65 GLY CA C 46.956 0.30 1 598 65 65 GLY N N 130.742 0.30 1 599 66 66 LYS H H 7.954 0.03 1 600 66 66 LYS HA H 3.877 0.03 1 601 66 66 LYS HB2 H 1.651 0.03 2 602 66 66 LYS HB3 H 1.799 0.03 2 603 66 66 LYS HG2 H 0.733 0.03 2 604 66 66 LYS HG3 H 1.200 0.03 2 605 66 66 LYS HD2 H 1.468 0.03 2 606 66 66 LYS HD3 H 1.529 0.03 2 607 66 66 LYS HE2 H 2.814 0.03 2 608 66 66 LYS CA C 59.206 0.30 1 609 66 66 LYS CB C 32.331 0.30 1 610 66 66 LYS CG C 24.706 0.30 1 611 66 66 LYS CD C 29.581 0.30 1 612 66 66 LYS CE C 42.081 0.30 1 613 66 66 LYS N N 123.676 0.30 1 614 67 67 TYR H H 7.172 0.03 1 615 67 67 TYR HA H 4.349 0.03 1 616 67 67 TYR HB2 H 2.143 0.03 2 617 67 67 TYR HB3 H 3.187 0.03 2 618 67 67 TYR CA C 58.706 0.30 1 619 67 67 TYR CB C 38.331 0.30 1 620 67 67 TYR N N 113.445 0.30 1 621 68 68 GLY H H 7.619 0.03 1 622 68 68 GLY HA2 H 3.765 0.03 2 623 68 68 GLY HA3 H 3.837 0.03 2 624 68 68 GLY CA C 46.956 0.30 1 625 68 68 GLY N N 109.754 0.30 1 626 69 69 VAL H H 7.894 0.03 1 627 69 69 VAL HA H 3.600 0.03 1 628 69 69 VAL HB H 1.632 0.03 1 629 69 69 VAL HG1 H 0.088 0.03 2 630 69 69 VAL HG2 H 0.767 0.03 2 631 69 69 VAL CA C 63.956 0.30 1 632 69 69 VAL CB C 31.206 0.30 1 633 69 69 VAL CG1 C 20.581 0.30 1 634 69 69 VAL CG2 C 21.331 0.30 1 635 69 69 VAL N N 120.301 0.30 1 636 70 70 MET H H 8.189 0.03 1 637 70 70 MET HA H 4.734 0.03 1 638 70 70 MET HB2 H 1.982 0.03 2 639 70 70 MET HB3 H 2.150 0.03 2 640 70 70 MET HG2 H 2.471 0.03 2 641 70 70 MET HG3 H 2.612 0.03 2 642 70 70 MET HE H 2.037 0.03 1 643 70 70 MET CA C 55.087 0.30 1 644 70 70 MET CB C 34.331 0.30 1 645 70 70 MET CG C 31.956 0.30 1 646 70 70 MET CE C 16.830 0.30 1 647 70 70 MET N N 125.047 0.30 1 648 71 71 SER H H 7.835 0.03 1 649 71 71 SER HA H 5.006 0.03 1 650 71 71 SER HB2 H 3.391 0.03 2 651 71 71 SER HB3 H 3.604 0.03 2 652 71 71 SER CA C 57.456 0.30 1 653 71 71 SER CB C 66.059 0.30 1 654 71 71 SER N N 114.605 0.30 1 655 72 72 ILE H H 8.750 0.03 1 656 72 72 ILE HA H 4.965 0.03 1 657 72 72 ILE HB H 1.912 0.03 1 658 72 72 ILE HG12 H 1.104 0.03 1 659 72 72 ILE HG13 H 1.587 0.03 1 660 72 72 ILE HG2 H 0.812 0.03 1 661 72 72 ILE HD1 H 0.347 0.03 1 662 72 72 ILE CA C 57.706 0.30 1 663 72 72 ILE CB C 41.331 0.30 1 664 72 72 ILE CG1 C 25.206 0.30 1 665 72 72 ILE CG2 C 19.956 0.30 1 666 72 72 ILE CD1 C 15.080 0.30 1 667 72 72 ILE N N 113.972 0.30 1 668 73 73 PRO HA H 5.567 0.03 1 669 73 73 PRO HB2 H 2.050 0.03 2 670 73 73 PRO HG2 H 1.900 0.03 2 671 73 73 PRO HD2 H 3.125 0.03 2 672 73 73 PRO HD3 H 3.989 0.03 2 673 73 73 PRO CA C 62.206 0.30 1 674 73 73 PRO CB C 33.970 0.30 1 675 73 73 PRO CG C 24.181 0.30 1 676 73 73 PRO CD C 49.935 0.30 1 677 74 74 THR H H 8.415 0.03 1 678 74 74 THR HA H 4.916 0.03 1 679 74 74 THR HB H 3.951 0.03 1 680 74 74 THR HG2 H 1.095 0.03 1 681 74 74 THR CA C 64.206 0.30 1 682 74 74 THR CB C 72.082 0.30 1 683 74 74 THR CG2 C 21.331 0.30 1 684 74 74 THR N N 120.406 0.30 1 685 75 75 LEU H H 9.560 0.03 1 686 75 75 LEU HA H 5.978 0.03 1 687 75 75 LEU HB2 H 1.353 0.03 2 688 75 75 LEU HB3 H 1.749 0.03 2 689 75 75 LEU HG H 1.732 0.03 1 690 75 75 LEU HD1 H 0.898 0.03 2 691 75 75 LEU HD2 H 0.755 0.03 2 692 75 75 LEU CA C 52.706 0.30 1 693 75 75 LEU CB C 42.706 0.30 1 694 75 75 LEU CG C 28.831 0.30 1 695 75 75 LEU CD1 C 25.331 0.30 1 696 75 75 LEU CD2 C 24.581 0.30 1 697 75 75 LEU N N 129.687 0.30 1 698 76 76 LEU H H 9.016 0.03 1 699 76 76 LEU HA H 5.311 0.03 1 700 76 76 LEU HB2 H 1.454 0.03 2 701 76 76 LEU HB3 H 1.711 0.03 2 702 76 76 LEU HG H 0.635 0.03 1 703 76 76 LEU HD1 H 0.904 0.03 2 704 76 76 LEU HD2 H 0.904 0.03 2 705 76 76 LEU CA C 52.581 0.30 1 706 76 76 LEU CB C 44.831 0.30 1 707 76 76 LEU CG C 26.706 0.30 1 708 76 76 LEU CD1 C 24.581 0.30 1 709 76 76 LEU CD2 C 24.581 0.30 1 710 76 76 LEU N N 120.301 0.30 1 711 77 77 VAL H H 8.648 0.03 1 712 77 77 VAL HA H 4.935 0.03 1 713 77 77 VAL HB H 1.660 0.03 1 714 77 77 VAL HG1 H 0.609 0.03 2 715 77 77 VAL HG2 H 0.715 0.03 2 716 77 77 VAL CA C 61.456 0.30 1 717 77 77 VAL CB C 31.831 0.30 1 718 77 77 VAL CG1 C 21.331 0.30 1 719 77 77 VAL CG2 C 21.581 0.30 1 720 77 77 VAL N N 121.566 0.30 1 721 78 78 LEU H H 9.703 0.03 1 722 78 78 LEU HA H 5.373 0.03 1 723 78 78 LEU HB2 H 1.357 0.03 2 724 78 78 LEU HB3 H 1.576 0.03 2 725 78 78 LEU HG H 1.368 0.03 1 726 78 78 LEU HD1 H 0.683 0.03 2 727 78 78 LEU HD2 H 0.720 0.03 2 728 78 78 LEU CA C 54.331 0.30 1 729 78 78 LEU CB C 44.581 0.30 1 730 78 78 LEU CG C 29.081 0.30 1 731 78 78 LEU CD1 C 26.956 0.30 1 732 78 78 LEU CD2 C 27.081 0.30 1 733 78 78 LEU N N 129.265 0.30 1 734 79 79 LYS H H 8.916 0.03 1 735 79 79 LYS HA H 4.976 0.03 1 736 79 79 LYS HB2 H 1.296 0.03 2 737 79 79 LYS HB3 H 1.812 0.03 2 738 79 79 LYS HG2 H 1.237 0.03 2 739 79 79 LYS HG3 H 1.303 0.03 2 740 79 79 LYS HD2 H 1.783 0.03 2 741 79 79 LYS HE2 H 3.068 0.03 2 742 79 79 LYS CA C 54.831 0.30 1 743 79 79 LYS CB C 35.581 0.30 1 744 79 79 LYS CG C 25.456 0.30 1 745 79 79 LYS CD C 29.956 0.30 1 746 79 79 LYS CE C 42.456 0.30 1 747 79 79 LYS N N 119.668 0.30 1 748 80 80 ASP H H 9.290 0.03 1 749 80 80 ASP HA H 4.259 0.03 1 750 80 80 ASP HB2 H 2.714 0.03 2 751 80 80 ASP HB3 H 3.010 0.03 2 752 80 80 ASP CA C 56.081 0.30 1 753 80 80 ASP CB C 39.831 0.30 1 754 80 80 ASP N N 129.687 0.30 1 755 81 81 GLY H H 9.558 0.03 1 756 81 81 GLY HA2 H 3.595 0.03 2 757 81 81 GLY HA3 H 4.213 0.03 2 758 81 81 GLY CA C 45.581 0.30 1 759 81 81 GLY N N 131.164 0.30 1 760 82 82 GLU H H 7.676 0.03 1 761 82 82 GLU HA H 4.658 0.03 1 762 82 82 GLU HB2 H 1.918 0.03 2 763 82 82 GLU HB3 H 2.063 0.03 2 764 82 82 GLU HG2 H 2.150 0.03 2 765 82 82 GLU HG3 H 2.308 0.03 2 766 82 82 GLU CA C 54.331 0.30 1 767 82 82 GLU CB C 31.706 0.30 1 768 82 82 GLU CG C 35.956 0.30 1 769 82 82 GLU N N 120.933 0.30 1 770 83 83 VAL H H 8.981 0.03 1 771 83 83 VAL HA H 4.054 0.03 1 772 83 83 VAL HB H 2.103 0.03 1 773 83 83 VAL HG1 H 0.909 0.03 2 774 83 83 VAL HG2 H 1.144 0.03 2 775 83 83 VAL CA C 64.706 0.30 1 776 83 83 VAL CB C 31.831 0.30 1 777 83 83 VAL CG1 C 22.206 0.30 1 778 83 83 VAL CG2 C 23.081 0.30 1 779 83 83 VAL N N 124.836 0.30 1 780 84 84 VAL H H 9.310 0.03 1 781 84 84 VAL HA H 4.607 0.03 1 782 84 84 VAL HB H 2.047 0.03 1 783 84 84 VAL HG1 H 0.101 0.03 2 784 84 84 VAL HG2 H 0.876 0.03 2 785 84 84 VAL CA C 61.206 0.30 1 786 84 84 VAL CB C 34.081 0.30 1 787 84 84 VAL CG1 C 18.455 0.30 1 788 84 84 VAL CG2 C 22.081 0.30 1 789 84 84 VAL N N 121.461 0.30 1 790 85 85 GLU H H 7.660 0.03 1 791 85 85 GLU HA H 4.644 0.03 1 792 85 85 GLU HB2 H 1.766 0.03 2 793 85 85 GLU HB3 H 1.929 0.03 2 794 85 85 GLU HG2 H 2.179 0.03 2 795 85 85 GLU HG3 H 2.397 0.03 2 796 85 85 GLU CA C 56.581 0.30 1 797 85 85 GLU CB C 33.331 0.30 1 798 85 85 GLU CG C 35.206 0.30 1 799 85 85 GLU N N 118.402 0.30 1 800 86 86 THR H H 8.650 0.03 1 801 86 86 THR HA H 4.851 0.03 1 802 86 86 THR HB H 3.877 0.03 1 803 86 86 THR HG2 H 1.066 0.03 1 804 86 86 THR CA C 62.456 0.30 1 805 86 86 THR CB C 71.332 0.30 1 806 86 86 THR CG2 C 20.581 0.30 1 807 86 86 THR N N 118.086 0.30 1 808 87 87 SER H H 9.257 0.03 1 809 87 87 SER HA H 4.776 0.03 1 810 87 87 SER HB2 H 3.493 0.03 2 811 87 87 SER HB3 H 3.679 0.03 2 812 87 87 SER CA C 57.114 0.30 1 813 87 87 SER CB C 64.582 0.30 1 814 87 87 SER N N 120.933 0.30 1 815 88 88 VAL H H 9.124 0.03 1 816 88 88 VAL HA H 4.678 0.03 1 817 88 88 VAL HB H 1.928 0.03 1 818 88 88 VAL HG1 H 0.809 0.03 2 819 88 88 VAL HG2 H 0.968 0.03 2 820 88 88 VAL CA C 62.206 0.30 1 821 88 88 VAL CB C 33.706 0.30 1 822 88 88 VAL CG1 C 21.706 0.30 1 823 88 88 VAL CG2 C 20.831 0.30 1 824 88 88 VAL N N 131.375 0.30 1 825 89 89 GLY H H 8.478 0.03 1 826 89 89 GLY HA2 H 3.771 0.03 2 827 89 89 GLY HA3 H 4.594 0.03 2 828 89 89 GLY CA C 43.081 0.30 1 829 89 89 GLY N N 112.496 0.30 1 830 90 90 PHE H H 9.243 0.03 1 831 90 90 PHE HA H 3.797 0.03 1 832 90 90 PHE HB2 H 2.892 0.03 2 833 90 90 PHE HB3 H 3.160 0.03 2 834 90 90 PHE CA C 61.581 0.30 1 835 90 90 PHE CB C 39.206 0.30 1 836 90 90 PHE N N 120.195 0.30 1 837 91 91 LYS H H 5.831 0.03 1 838 91 91 LYS HA H 4.350 0.03 1 839 91 91 LYS HB2 H 1.141 0.03 2 840 91 91 LYS HB3 H 1.557 0.03 2 841 91 91 LYS HG2 H 1.204 0.03 2 842 91 91 LYS HG3 H 1.274 0.03 2 843 91 91 LYS HD2 H 1.202 0.03 2 844 91 91 LYS HD3 H 1.273 0.03 2 845 91 91 LYS HE2 H 2.844 0.03 2 846 91 91 LYS CA C 52.456 0.30 1 847 91 91 LYS CB C 36.456 0.30 1 848 91 91 LYS CG C 24.831 0.30 1 849 91 91 LYS CD C 29.347 0.30 1 850 91 91 LYS CE C 42.581 0.30 1 851 91 91 LYS N N 128.000 0.30 1 852 92 92 PRO HA H 4.404 0.03 1 853 92 92 PRO HB2 H 2.267 0.03 2 854 92 92 PRO HB3 H 2.405 0.03 2 855 92 92 PRO HG2 H 1.832 0.03 2 856 92 92 PRO HG3 H 2.144 0.03 2 857 92 92 PRO HD2 H 3.440 0.03 2 858 92 92 PRO HD3 H 3.573 0.03 2 859 92 92 PRO CA C 61.081 0.30 1 860 92 92 PRO CB C 33.081 0.30 1 861 92 92 PRO CG C 27.456 0.30 1 862 92 92 PRO CD C 49.956 0.30 1 863 93 93 LYS H H 8.904 0.03 1 864 93 93 LYS HA H 3.392 0.03 1 865 93 93 LYS HB2 H 1.714 0.03 2 866 93 93 LYS HB3 H 1.932 0.03 2 867 93 93 LYS HG2 H 1.227 0.03 2 868 93 93 LYS HD2 H 1.616 0.03 2 869 93 93 LYS HE2 H 2.754 0.03 2 870 93 93 LYS HE3 H 2.814 0.03 2 871 93 93 LYS CA C 61.206 0.30 1 872 93 93 LYS CB C 32.331 0.30 1 873 93 93 LYS CG C 24.456 0.30 1 874 93 93 LYS CD C 29.331 0.30 1 875 93 93 LYS N N 120.195 0.30 1 876 94 94 GLU H H 9.612 0.03 1 877 94 94 GLU HA H 4.078 0.03 1 878 94 94 GLU HB2 H 1.995 0.03 2 879 94 94 GLU HG2 H 2.308 0.03 2 880 94 94 GLU HG3 H 2.451 0.03 2 881 94 94 GLU CA C 60.456 0.30 1 882 94 94 GLU CB C 28.331 0.30 1 883 94 94 GLU CG C 36.706 0.30 1 884 94 94 GLU N N 116.609 0.30 1 885 95 95 ALA H H 6.956 0.03 1 886 95 95 ALA HA H 4.271 0.03 1 887 95 95 ALA HB H 1.453 0.03 1 888 95 95 ALA CA C 54.081 0.30 1 889 95 95 ALA CB C 19.081 0.30 1 890 95 95 ALA N N 121.144 0.30 1 891 96 96 LEU H H 7.513 0.03 1 892 96 96 LEU HA H 3.970 0.03 1 893 96 96 LEU HB2 H 1.109 0.03 2 894 96 96 LEU HB3 H 1.743 0.03 2 895 96 96 LEU HG H 1.511 0.03 1 896 96 96 LEU HD1 H 0.610 0.03 2 897 96 96 LEU HD2 H 0.578 0.03 2 898 96 96 LEU CA C 57.206 0.30 1 899 96 96 LEU CB C 41.831 0.30 1 900 96 96 LEU CG C 26.206 0.30 1 901 96 96 LEU CD1 C 25.706 0.30 1 902 96 96 LEU CD2 C 23.081 0.30 1 903 96 96 LEU N N 118.824 0.30 1 904 97 97 GLN H H 8.718 0.03 1 905 97 97 GLN HA H 3.680 0.03 1 906 97 97 GLN HB2 H 2.036 0.03 2 907 97 97 GLN HG2 H 2.211 0.03 2 908 97 97 GLN HG3 H 2.293 0.03 2 909 97 97 GLN HE21 H 7.355 0.03 2 910 97 97 GLN HE22 H 6.845 0.03 2 911 97 97 GLN CA C 59.706 0.30 1 912 97 97 GLN CB C 28.581 0.30 1 913 97 97 GLN CG C 34.456 0.30 1 914 97 97 GLN N N 118.719 0.30 1 915 97 97 GLN NE2 N 111.230 0.30 1 916 98 98 GLU H H 7.367 0.03 1 917 98 98 GLU HA H 3.980 0.03 1 918 98 98 GLU HB2 H 2.050 0.03 2 919 98 98 GLU HB3 H 2.093 0.03 2 920 98 98 GLU HG2 H 2.237 0.03 2 921 98 98 GLU HG3 H 2.391 0.03 2 922 98 98 GLU CA C 59.206 0.30 1 923 98 98 GLU CB C 29.331 0.30 1 924 98 98 GLU CG C 36.206 0.30 1 925 98 98 GLU N N 117.453 0.30 1 926 99 99 LEU H H 7.227 0.03 1 927 99 99 LEU HA H 4.030 0.03 1 928 99 99 LEU HB2 H 1.762 0.03 2 929 99 99 LEU HG H 1.646 0.03 1 930 99 99 LEU HD1 H 0.760 0.03 2 931 99 99 LEU HD2 H 0.849 0.03 2 932 99 99 LEU CA C 57.956 0.30 1 933 99 99 LEU CB C 42.706 0.30 1 934 99 99 LEU CG C 26.331 0.30 1 935 99 99 LEU CD1 C 24.581 0.30 1 936 99 99 LEU CD2 C 24.581 0.30 1 937 99 99 LEU N N 117.980 0.30 1 938 100 100 VAL H H 7.678 0.03 1 939 100 100 VAL HA H 3.844 0.03 1 940 100 100 VAL HB H 2.036 0.03 1 941 100 100 VAL HG1 H 1.010 0.03 2 942 100 100 VAL HG2 H 0.949 0.03 2 943 100 100 VAL CA C 65.331 0.30 1 944 100 100 VAL CB C 32.456 0.30 1 945 100 100 VAL CG1 C 21.706 0.30 1 946 100 100 VAL CG2 C 22.956 0.30 1 947 100 100 VAL N N 111.863 0.30 1 948 101 101 ASN H H 8.511 0.03 1 949 101 101 ASN HA H 4.442 0.03 1 950 101 101 ASN HB2 H 2.693 0.03 2 951 101 101 ASN HB3 H 2.882 0.03 2 952 101 101 ASN HD21 H 7.303 0.03 2 953 101 101 ASN HD22 H 6.646 0.03 2 954 101 101 ASN CA C 55.956 0.30 1 955 101 101 ASN CB C 38.206 0.30 1 956 101 101 ASN N N 118.508 0.30 1 957 101 101 ASN ND2 N 109.016 0.30 1 958 102 102 LYS H H 7.220 0.03 1 959 102 102 LYS HA H 4.017 0.03 1 960 102 102 LYS HB2 H 1.471 0.03 2 961 102 102 LYS HB3 H 1.605 0.03 2 962 102 102 LYS HG2 H 1.109 0.03 2 963 102 102 LYS HG3 H 1.177 0.03 2 964 102 102 LYS HD2 H 1.627 0.03 2 965 102 102 LYS HD3 H 1.681 0.03 2 966 102 102 LYS HE2 H 2.895 0.03 2 967 102 102 LYS HE3 H 2.974 0.03 2 968 102 102 LYS CA C 58.581 0.30 1 969 102 102 LYS CB C 32.122 0.30 1 970 102 102 LYS CG C 24.081 0.30 1 971 102 102 LYS CD C 29.429 0.30 1 972 102 102 LYS CE C 41.831 0.30 1 973 102 102 LYS N N 116.187 0.30 1 974 103 103 HIS H H 7.824 0.03 1 975 103 103 HIS HA H 4.684 0.03 1 976 103 103 HIS HB2 H 2.663 0.03 2 977 103 103 HIS HB3 H 3.251 0.03 2 978 103 103 HIS HD2 H 7.393 0.03 4 979 103 103 HIS CA C 56.378 0.30 1 980 103 103 HIS CB C 32.361 0.30 1 981 103 103 HIS N N 115.871 0.30 1 982 104 104 LEU H H 7.043 0.03 1 983 104 104 LEU HA H 4.226 0.03 1 984 104 104 LEU HB2 H 1.622 0.03 2 985 104 104 LEU HB3 H 1.685 0.03 2 986 104 104 LEU HG H 1.800 0.03 1 987 104 104 LEU HD1 H 0.891 0.03 2 988 104 104 LEU HD2 H 0.863 0.03 2 989 104 104 LEU CA C 56.706 0.30 1 990 104 104 LEU CB C 43.956 0.30 1 991 104 104 LEU CG C 26.581 0.30 1 992 104 104 LEU CD1 C 26.456 0.30 1 993 104 104 LEU CD2 C 23.706 0.30 1 994 104 104 LEU N N 125.785 0.30 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 200 '201,202' '205,206' '232,235' 978 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name arsenate_reductase _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 GLU HA H 4.280 0.03 1 2 2 2 GLU HB2 H 1.861 0.03 2 3 2 2 GLU HB3 H 1.991 0.03 2 4 2 2 GLU HG2 H 2.210 0.03 2 5 2 2 GLU HG3 H 2.240 0.03 2 6 2 2 GLU CA C 56.375 0.30 1 7 2 2 GLU CB C 30.000 0.30 1 8 2 2 GLU CG C 36.238 0.30 1 9 3 3 ASN H H 8.346 0.03 1 10 3 3 ASN HA H 4.836 0.03 1 11 3 3 ASN HB2 H 2.527 0.03 2 12 3 3 ASN HB3 H 2.683 0.03 2 13 3 3 ASN HD21 H 7.330 0.03 2 14 3 3 ASN HD22 H 6.865 0.03 2 15 3 3 ASN CA C 53.375 0.30 1 16 3 3 ASN CB C 40.500 0.30 1 17 3 3 ASN N N 119.147 0.30 1 18 3 3 ASN ND2 N 111.530 0.30 1 19 4 4 LYS H H 8.076 0.03 1 20 4 4 LYS HA H 4.432 0.03 1 21 4 4 LYS HB2 H 0.268 0.03 2 22 4 4 LYS HB3 H 0.695 0.03 2 23 4 4 LYS HG2 H 0.801 0.03 2 24 4 4 LYS HG3 H 0.868 0.03 2 25 4 4 LYS HD2 H 0.724 0.03 2 26 4 4 LYS HD3 H 0.997 0.03 2 27 4 4 LYS HE2 H 2.248 0.03 2 28 4 4 LYS HE3 H 2.284 0.03 2 29 4 4 LYS CA C 55.250 0.30 1 30 4 4 LYS CB C 34.500 0.30 1 31 4 4 LYS CG C 24.750 0.30 1 32 4 4 LYS CD C 28.875 0.30 1 33 4 4 LYS CE C 41.750 0.30 1 34 4 4 LYS N N 121.726 0.30 1 35 5 5 ILE H H 9.647 0.03 1 36 5 5 ILE HA H 5.218 0.03 1 37 5 5 ILE HB H 1.766 0.03 1 38 5 5 ILE HG12 H 1.098 0.03 1 39 5 5 ILE HG13 H 1.752 0.03 1 40 5 5 ILE HG2 H 0.845 0.03 1 41 5 5 ILE HD1 H 0.812 0.03 1 42 5 5 ILE CA C 61.126 0.30 1 43 5 5 ILE CB C 42.375 0.30 1 44 5 5 ILE CG1 C 28.625 0.30 1 45 5 5 ILE CG2 C 13.749 0.30 1 46 5 5 ILE CD1 C 17.499 0.30 1 47 5 5 ILE N N 122.663 0.30 1 48 6 6 ILE H H 9.066 0.03 1 49 6 6 ILE HA H 5.470 0.03 1 50 6 6 ILE HB H 1.831 0.03 1 51 6 6 ILE HG12 H -0.160 0.03 1 52 6 6 ILE HG13 H 0.880 0.03 1 53 6 6 ILE HG2 H 0.875 0.03 1 54 6 6 ILE HD1 H -0.052 0.03 1 55 6 6 ILE CA C 58.125 0.30 1 56 6 6 ILE CB C 40.500 0.30 1 57 6 6 ILE CG1 C 27.500 0.30 1 58 6 6 ILE CG2 C 16.874 0.30 1 59 6 6 ILE CD1 C 14.999 0.30 1 60 6 6 ILE N N 128.522 0.30 1 61 7 7 TYR H H 8.262 0.03 1 62 7 7 TYR HA H 5.570 0.03 1 63 7 7 TYR HB2 H 2.287 0.03 2 64 7 7 TYR HB3 H 3.313 0.03 2 65 7 7 TYR HD1 H 6.720 0.03 3 66 7 7 TYR CA C 51.000 0.30 1 67 7 7 TYR CB C 41.625 0.30 1 68 7 7 TYR N N 129.108 0.30 1 69 8 8 PHE H H 9.016 0.03 1 70 8 8 PHE HA H 5.077 0.03 1 71 8 8 PHE HB2 H 2.734 0.03 2 72 8 8 PHE HB3 H 2.858 0.03 2 73 8 8 PHE HD1 H 7.018 0.03 3 74 8 8 PHE CA C 57.875 0.30 1 75 8 8 PHE CB C 40.875 0.30 1 76 8 8 PHE N N 124.655 0.30 1 77 9 9 LEU H H 9.136 0.03 1 78 9 9 LEU HA H 5.654 0.03 1 79 9 9 LEU HB2 H 1.020 0.03 2 80 9 9 LEU HB3 H 1.512 0.03 2 81 9 9 LEU HD1 H 0.344 0.03 2 82 9 9 LEU HD2 H -0.159 0.03 2 83 9 9 LEU CA C 52.500 0.30 1 84 9 9 LEU CB C 47.000 0.30 1 85 9 9 LEU CD1 C 26.125 0.30 1 86 9 9 LEU CD2 C 23.000 0.30 1 87 9 9 LEU N N 120.788 0.30 1 88 10 10 SER H H 8.024 0.03 1 89 10 10 SER HB2 H 3.793 0.03 2 90 10 10 SER CA C 54.553 0.30 1 91 10 10 SER CB C 64.142 0.30 1 92 10 10 SER N N 112.468 0.30 1 93 11 11 THR H H 8.596 0.03 1 94 11 11 THR HA H 4.027 0.03 1 95 11 11 THR HB H 4.393 0.03 1 96 11 11 THR HG2 H 1.469 0.03 1 97 11 11 THR CA C 65.501 0.30 1 98 11 11 THR CB C 67.751 0.30 1 99 11 11 THR CG2 C 23.625 0.30 1 100 11 11 THR N N 112.585 0.30 1 101 12 12 GLY H H 7.795 0.03 1 102 12 12 GLY HA2 H 3.854 0.03 2 103 12 12 GLY HA3 H 5.347 0.03 2 104 12 12 GLY CA C 43.250 0.30 1 105 12 12 GLY N N 110.358 0.30 1 106 13 13 ASN H H 8.521 0.03 1 107 13 13 ASN HA H 5.463 0.03 1 108 13 13 ASN HB2 H 2.735 0.03 2 109 13 13 ASN HD21 H 8.001 0.03 2 110 13 13 ASN HD22 H 7.381 0.03 2 111 13 13 ASN CA C 50.894 0.30 1 112 13 13 ASN CB C 40.162 0.30 1 113 13 13 ASN N N 115.983 0.30 1 114 13 13 ASN ND2 N 105.202 0.30 1 115 14 14 SER HA H 5.258 0.03 1 116 14 14 SER HB2 H 3.857 0.03 2 117 14 14 SER HB3 H 4.132 0.03 2 118 14 14 SER CA C 61.251 0.30 1 119 14 14 SER CB C 67.376 0.30 1 120 15 15 ALA H H 8.923 0.03 1 121 15 15 ALA HA H 4.951 0.03 1 122 15 15 ALA HB H 1.656 0.03 1 123 15 15 ALA CA C 54.000 0.30 1 124 15 15 ALA CB C 21.124 0.30 1 125 15 15 ALA N N 122.663 0.30 1 126 16 16 ARG H H 10.691 0.03 1 127 16 16 ARG HA H 3.618 0.03 1 128 16 16 ARG HB2 H 2.637 0.03 2 129 16 16 ARG HG2 H 1.637 0.03 2 130 16 16 ARG HG3 H 2.437 0.03 2 131 16 16 ARG CA C 60.883 0.30 1 132 16 16 ARG CB C 31.092 0.30 1 133 16 16 ARG CG C 26.637 0.30 1 134 16 16 ARG CD C 43.072 0.30 1 135 16 16 ARG N N 125.241 0.30 1 136 17 17 SER H H 9.856 0.03 1 137 17 17 SER HA H 3.693 0.03 1 138 17 17 SER HB2 H 3.692 0.03 2 139 17 17 SER CA C 60.876 0.30 1 140 17 17 SER CB C 61.258 0.30 1 141 17 17 SER N N 112.585 0.30 1 142 18 18 GLN H H 6.022 0.03 1 143 18 18 GLN HA H 4.136 0.03 1 144 18 18 GLN HB2 H 1.450 0.03 2 145 18 18 GLN HB3 H 1.978 0.03 2 146 18 18 GLN HG2 H 1.999 0.03 2 147 18 18 GLN HE21 H 6.865 0.03 2 148 18 18 GLN HE22 H 6.277 0.03 2 149 18 18 GLN CA C 57.625 0.30 1 150 18 18 GLN CB C 27.258 0.30 1 151 18 18 GLN CG C 30.550 0.30 1 152 18 18 GLN N N 119.499 0.30 1 153 18 18 GLN NE2 N 107.077 0.30 1 154 19 19 MET H H 8.392 0.03 1 155 19 19 MET HA H 3.861 0.03 1 156 19 19 MET HB2 H 2.257 0.03 1 157 19 19 MET HB3 H 2.257 0.03 1 158 19 19 MET HE H 2.012 0.03 1 159 19 19 MET CA C 60.126 0.30 1 160 19 19 MET CB C 33.013 0.30 1 161 19 19 MET CE C 16.749 0.30 1 162 19 19 MET N N 118.561 0.30 1 163 20 20 ALA H H 8.537 0.03 1 164 20 20 ALA HA H 3.605 0.03 1 165 20 20 ALA HB H 0.514 0.03 1 166 20 20 ALA CA C 55.625 0.30 1 167 20 20 ALA CB C 17.374 0.30 1 168 20 20 ALA N N 120.202 0.30 1 169 21 21 GLU H H 7.375 0.03 1 170 21 21 GLU HA H 3.743 0.03 1 171 21 21 GLU HB2 H 1.996 0.03 2 172 21 21 GLU HB3 H 2.037 0.03 2 173 21 21 GLU HG2 H 2.022 0.03 2 174 21 21 GLU HG3 H 2.101 0.03 2 175 21 21 GLU CA C 59.376 0.30 1 176 21 21 GLU CB C 29.261 0.30 1 177 21 21 GLU CG C 34.793 0.30 1 178 21 21 GLU N N 117.155 0.30 1 179 22 22 GLY H H 7.749 0.03 1 180 22 22 GLY HA2 H 3.201 0.03 2 181 22 22 GLY HA3 H 3.732 0.03 2 182 22 22 GLY CA C 48.000 0.30 1 183 22 22 GLY N N 104.147 0.30 1 184 23 23 TRP H H 8.775 0.03 1 185 23 23 TRP HA H 4.506 0.03 1 186 23 23 TRP HB2 H 3.099 0.03 2 187 23 23 TRP HB3 H 3.170 0.03 2 188 23 23 TRP HD1 H 6.536 0.03 1 189 23 23 TRP HE1 H 9.254 0.03 4 190 23 23 TRP HZ2 H 7.371 0.03 4 191 23 23 TRP CA C 59.626 0.30 1 192 23 23 TRP CB C 32.000 0.30 1 193 23 23 TRP CD1 C 126.982 0.30 4 194 23 23 TRP CZ2 C 113.858 0.30 4 195 23 23 TRP N N 120.788 0.30 1 196 23 23 TRP NE1 N 125.124 0.30 1 197 24 24 ALA H H 9.111 0.03 1 198 24 24 ALA HA H 4.069 0.03 1 199 24 24 ALA HB H 1.750 0.03 1 200 24 24 ALA CA C 55.750 0.30 1 201 24 24 ALA CB C 19.874 0.30 1 202 24 24 ALA N N 121.140 0.30 1 203 25 25 LYS H H 7.922 0.03 1 204 25 25 LYS HA H 4.142 0.03 1 205 25 25 LYS HB2 H 1.951 0.03 1 206 25 25 LYS HB3 H 1.951 0.03 1 207 25 25 LYS HG2 H 1.562 0.03 1 208 25 25 LYS HG3 H 1.562 0.03 1 209 25 25 LYS HD2 H 1.812 0.03 1 210 25 25 LYS HD3 H 1.812 0.03 1 211 25 25 LYS HE2 H 3.094 0.03 2 212 25 25 LYS HE3 H 3.127 0.03 2 213 25 25 LYS CA C 59.501 0.30 1 214 25 25 LYS CB C 32.261 0.30 1 215 25 25 LYS CG C 27.000 0.30 1 216 25 25 LYS CD C 29.375 0.30 1 217 25 25 LYS CE C 42.375 0.30 1 218 25 25 LYS N N 115.866 0.30 1 219 26 26 GLN H H 7.247 0.03 1 220 26 26 GLN HA H 4.242 0.03 1 221 26 26 GLN HB2 H 1.962 0.03 2 222 26 26 GLN HB3 H 2.035 0.03 2 223 26 26 GLN HG2 H 2.071 0.03 2 224 26 26 GLN HG3 H 2.113 0.03 2 225 26 26 GLN HE21 H 7.125 0.03 2 226 26 26 GLN HE22 H 6.849 0.03 2 227 26 26 GLN CA C 57.625 0.30 1 228 26 26 GLN CB C 28.875 0.30 1 229 26 26 GLN CG C 33.250 0.30 1 230 26 26 GLN N N 116.452 0.30 1 231 26 26 GLN NE2 N 111.530 0.30 1 232 27 27 TYR H H 8.100 0.03 1 233 27 27 TYR HA H 4.791 0.03 1 234 27 27 TYR HB2 H 2.624 0.03 2 235 27 27 TYR HB3 H 3.105 0.03 2 236 27 27 TYR HD1 H 7.092 0.03 3 237 27 27 TYR CA C 59.211 0.30 1 238 27 27 TYR CB C 40.510 0.30 1 239 27 27 TYR N N 114.929 0.30 1 240 28 28 LEU H H 8.804 0.03 1 241 28 28 LEU HA H 4.570 0.03 1 242 28 28 LEU HB2 H 1.630 0.03 2 243 28 28 LEU HB3 H 1.993 0.03 2 244 28 28 LEU HG H 1.767 0.03 1 245 28 28 LEU HD1 H 0.449 0.03 2 246 28 28 LEU HD2 H 0.597 0.03 2 247 28 28 LEU CA C 55.375 0.30 1 248 28 28 LEU CB C 40.875 0.30 1 249 28 28 LEU CG C 27.500 0.30 1 250 28 28 LEU CD1 C 25.500 0.30 1 251 28 28 LEU CD2 C 21.625 0.30 1 252 28 28 LEU N N 117.741 0.30 1 253 29 29 GLY H H 8.123 0.03 1 254 29 29 GLY HA2 H 4.215 0.03 2 255 29 29 GLY HA3 H 4.259 0.03 2 256 29 29 GLY CA C 45.500 0.30 1 257 29 29 GLY N N 106.726 0.30 1 258 30 30 ASP H H 8.363 0.03 1 259 30 30 ASP HA H 4.538 0.03 1 260 30 30 ASP HB2 H 2.772 0.03 1 261 30 30 ASP HB3 H 2.772 0.03 1 262 30 30 ASP CA C 56.250 0.30 1 263 30 30 ASP CB C 41.000 0.30 1 264 30 30 ASP N N 117.155 0.30 1 265 31 31 GLU H H 9.137 0.03 1 266 31 31 GLU HA H 4.283 0.03 1 267 31 31 GLU HB2 H 1.973 0.03 2 268 31 31 GLU HB3 H 2.014 0.03 2 269 31 31 GLU HG2 H 1.973 0.03 2 270 31 31 GLU HG3 H 2.166 0.03 2 271 31 31 GLU CA C 57.875 0.30 1 272 31 31 GLU CB C 29.625 0.30 1 273 31 31 GLU CG C 36.250 0.30 1 274 31 31 GLU N N 119.147 0.30 1 275 32 32 TRP H H 7.911 0.03 1 276 32 32 TRP HA H 5.065 0.03 1 277 32 32 TRP HB2 H 2.932 0.03 2 278 32 32 TRP HB3 H 3.020 0.03 2 279 32 32 TRP HD1 H 7.268 0.03 1 280 32 32 TRP HE1 H 10.169 0.03 1 281 32 32 TRP HZ2 H 7.549 0.03 4 282 32 32 TRP CA C 56.500 0.30 1 283 32 32 TRP CB C 31.000 0.30 1 284 32 32 TRP CD1 C 127.450 0.30 4 285 32 32 TRP CZ2 C 114.325 0.30 4 286 32 32 TRP N N 119.616 0.30 1 287 32 32 TRP NE1 N 128.522 0.30 1 288 33 33 LYS H H 9.586 0.03 1 289 33 33 LYS HA H 4.591 0.03 1 290 33 33 LYS HB2 H 1.783 0.03 1 291 33 33 LYS HB3 H 1.783 0.03 1 292 33 33 LYS HG2 H 1.370 0.03 2 293 33 33 LYS HD2 H 1.661 0.03 2 294 33 33 LYS HD3 H 1.685 0.03 2 295 33 33 LYS HE2 H 2.912 0.03 2 296 33 33 LYS CA C 54.875 0.30 1 297 33 33 LYS CB C 33.500 0.30 1 298 33 33 LYS CG C 24.874 0.30 1 299 33 33 LYS CD C 28.750 0.30 1 300 33 33 LYS CE C 42.125 0.30 1 301 33 33 LYS N N 124.538 0.30 1 302 34 34 VAL H H 8.203 0.03 1 303 34 34 VAL HA H 4.657 0.03 1 304 34 34 VAL HB H 1.916 0.03 1 305 34 34 VAL HG1 H 1.229 0.03 2 306 34 34 VAL HG2 H 0.892 0.03 2 307 34 34 VAL CA C 61.251 0.30 1 308 34 34 VAL CB C 33.500 0.30 1 309 34 34 VAL CG1 C 23.250 0.30 1 310 34 34 VAL CG2 C 20.624 0.30 1 311 34 34 VAL N N 123.718 0.30 1 312 35 35 TYR H H 8.676 0.03 1 313 35 35 TYR HA H 5.156 0.03 1 314 35 35 TYR HB2 H 2.395 0.03 2 315 35 35 TYR HB3 H 3.187 0.03 2 316 35 35 TYR HD1 H 6.960 0.03 3 317 35 35 TYR HD2 H 6.664 0.03 3 318 35 35 TYR HE1 H 6.724 0.03 3 319 35 35 TYR CA C 56.000 0.30 1 320 35 35 TYR CB C 44.250 0.30 1 321 35 35 TYR N N 124.538 0.30 1 322 36 36 SER H H 9.468 0.03 1 323 36 36 SER HA H 6.037 0.03 1 324 36 36 SER HB2 H 4.099 0.03 2 325 36 36 SER HB3 H 3.813 0.03 2 326 36 36 SER CA C 57.857 0.30 1 327 36 36 SER CB C 68.876 0.30 1 328 36 36 SER N N 115.866 0.30 1 329 37 37 ALA H H 9.031 0.03 1 330 37 37 ALA HA H 4.628 0.03 1 331 37 37 ALA HB H 1.174 0.03 1 332 37 37 ALA CA C 51.875 0.30 1 333 37 37 ALA CB C 23.875 0.30 1 334 37 37 ALA N N 122.311 0.30 1 335 38 38 GLY H H 8.386 0.03 1 336 38 38 GLY HA2 H 3.194 0.03 2 337 38 38 GLY HA3 H 5.064 0.03 2 338 38 38 GLY CA C 43.125 0.30 1 339 38 38 GLY N N 103.093 0.30 1 340 39 39 ILE H H 7.337 0.03 1 341 39 39 ILE HA H 3.739 0.03 1 342 39 39 ILE HB H 2.095 0.03 1 343 39 39 ILE HG12 H 1.089 0.03 1 344 39 39 ILE HG13 H 1.752 0.03 1 345 39 39 ILE HG2 H 0.787 0.03 1 346 39 39 ILE HD1 H 0.956 0.03 1 347 39 39 ILE CA C 64.876 0.30 1 348 39 39 ILE CB C 38.375 0.30 1 349 39 39 ILE CG1 C 28.617 0.30 1 350 39 39 ILE CG2 C 14.374 0.30 1 351 39 39 ILE CD1 C 17.374 0.30 1 352 39 39 ILE N N 119.382 0.30 1 353 40 40 GLU H H 7.712 0.03 1 354 40 40 GLU HA H 4.354 0.03 1 355 40 40 GLU HB2 H 1.552 0.03 2 356 40 40 GLU HB3 H 2.062 0.03 2 357 40 40 GLU HG2 H 2.042 0.03 2 358 40 40 GLU CA C 54.500 0.30 1 359 40 40 GLU CB C 33.625 0.30 1 360 40 40 GLU CG C 35.818 0.30 1 361 40 40 GLU N N 114.108 0.30 1 362 41 41 ALA H H 7.957 0.03 1 363 41 41 ALA HA H 4.485 0.03 1 364 41 41 ALA HB H 1.013 0.03 1 365 41 41 ALA CA C 51.375 0.30 1 366 41 41 ALA CB C 19.749 0.30 1 367 41 41 ALA N N 120.085 0.30 1 368 42 42 HIS H H 9.114 0.03 1 369 42 42 HIS HA H 4.845 0.03 1 370 42 42 HIS HB2 H 2.895 0.03 2 371 42 42 HIS HB3 H 3.356 0.03 2 372 42 42 HIS CA C 54.908 0.30 1 373 42 42 HIS CB C 30.250 0.30 1 374 42 42 HIS N N 119.964 0.30 1 375 43 43 GLY H H 7.801 0.03 1 376 43 43 GLY HA2 H 4.761 0.03 2 377 43 43 GLY HA3 H 3.828 0.03 2 378 43 43 GLY CA C 44.250 0.30 1 379 43 43 GLY N N 107.311 0.30 1 380 44 44 LEU H H 9.012 0.03 1 381 44 44 LEU HA H 4.117 0.03 1 382 44 44 LEU HB2 H 1.222 0.03 2 383 44 44 LEU HB3 H 1.564 0.03 2 384 44 44 LEU HG H 1.440 0.03 1 385 44 44 LEU HD1 H 0.662 0.03 2 386 44 44 LEU HD2 H 0.785 0.03 2 387 44 44 LEU CA C 56.684 0.30 1 388 44 44 LEU CB C 42.250 0.30 1 389 44 44 LEU CG C 28.250 0.30 1 390 44 44 LEU CD1 C 24.500 0.30 1 391 44 44 LEU CD2 C 25.125 0.30 1 392 44 44 LEU N N 121.311 0.30 1 393 45 45 ASN H H 8.419 0.03 1 394 45 45 ASN HA H 5.090 0.03 1 395 45 45 ASN HB2 H 2.838 0.03 1 396 45 45 ASN HB3 H 2.838 0.03 1 397 45 45 ASN HD21 H 9.023 0.03 2 398 45 45 ASN HD22 H 7.960 0.03 2 399 45 45 ASN CA C 51.500 0.30 1 400 45 45 ASN CB C 39.625 0.30 1 401 45 45 ASN N N 125.476 0.30 1 402 45 45 ASN ND2 N 115.983 0.30 1 403 46 46 PRO HA H 4.241 0.03 1 404 46 46 PRO HB2 H 1.949 0.03 2 405 46 46 PRO HB3 H 2.377 0.03 2 406 46 46 PRO HG2 H 2.037 0.03 2 407 46 46 PRO HG3 H 2.096 0.03 2 408 46 46 PRO HD2 H 3.869 0.03 2 409 46 46 PRO HD3 H 4.108 0.03 2 410 46 46 PRO CA C 65.376 0.30 1 411 46 46 PRO CB C 32.010 0.30 1 412 46 46 PRO CG C 27.500 0.30 1 413 46 46 PRO CD C 51.375 0.30 1 414 47 47 ASN H H 8.591 0.03 1 415 47 47 ASN HA H 4.457 0.03 1 416 47 47 ASN HB2 H 1.291 0.03 2 417 47 47 ASN HB3 H 1.864 0.03 2 418 47 47 ASN HD21 H 7.250 0.03 2 419 47 47 ASN HD22 H 6.964 0.03 2 420 47 47 ASN CA C 55.625 0.30 1 421 47 47 ASN CB C 36.750 0.30 1 422 47 47 ASN N N 116.569 0.30 1 423 47 47 ASN ND2 N 113.405 0.30 1 424 48 48 ALA H H 7.797 0.03 1 425 48 48 ALA HA H 4.267 0.03 1 426 48 48 ALA HB H 1.733 0.03 1 427 48 48 ALA CA C 55.375 0.30 1 428 48 48 ALA CB C 18.249 0.30 1 429 48 48 ALA N N 123.015 0.30 1 430 49 49 VAL H H 7.472 0.03 1 431 49 49 VAL HA H 3.351 0.03 1 432 49 49 VAL HB H 2.222 0.03 1 433 49 49 VAL HG1 H 0.904 0.03 2 434 49 49 VAL HG2 H 0.939 0.03 2 435 49 49 VAL CA C 66.251 0.30 1 436 49 49 VAL CB C 31.625 0.30 1 437 49 49 VAL CG1 C 21.250 0.30 1 438 49 49 VAL CG2 C 22.250 0.30 1 439 49 49 VAL N N 118.327 0.30 1 440 50 50 LYS H H 8.107 0.03 1 441 50 50 LYS HA H 4.005 0.03 1 442 50 50 LYS HB2 H 1.893 0.03 2 443 50 50 LYS HG2 H 1.283 0.03 2 444 50 50 LYS HG3 H 1.458 0.03 2 445 50 50 LYS HD2 H 1.095 0.03 2 446 50 50 LYS HD3 H 1.355 0.03 2 447 50 50 LYS HE2 H 2.246 0.03 2 448 50 50 LYS HE3 H 2.388 0.03 2 449 50 50 LYS CA C 60.125 0.30 1 450 50 50 LYS CB C 33.375 0.30 1 451 50 50 LYS CG C 25.125 0.30 1 452 50 50 LYS CD C 29.375 0.30 1 453 50 50 LYS CE C 41.625 0.30 1 454 50 50 LYS N N 121.726 0.30 1 455 51 51 ALA H H 8.603 0.03 1 456 51 51 ALA HA H 4.260 0.03 1 457 51 51 ALA HB H 1.442 0.03 1 458 51 51 ALA CA C 55.625 0.30 1 459 51 51 ALA CB C 17.087 0.30 1 460 51 51 ALA N N 121.374 0.30 1 461 52 52 MET H H 7.897 0.03 1 462 52 52 MET HA H 4.515 0.03 1 463 52 52 MET HB2 H 1.839 0.03 2 464 52 52 MET HB3 H 2.037 0.03 2 465 52 52 MET HE H 0.810 0.03 1 466 52 52 MET CA C 55.375 0.30 1 467 52 52 MET CB C 28.856 0.30 1 468 52 52 MET CG C 33.000 0.30 1 469 52 52 MET CE C 14.874 0.30 1 470 52 52 MET N N 115.632 0.30 1 471 53 53 LYS H H 8.049 0.03 1 472 53 53 LYS HA H 3.867 0.03 1 473 53 53 LYS HB2 H 1.985 0.03 1 474 53 53 LYS HB3 H 1.985 0.03 1 475 53 53 LYS HG2 H 1.430 0.03 2 476 53 53 LYS HG3 H 1.529 0.03 2 477 53 53 LYS HD2 H 1.618 0.03 1 478 53 53 LYS HD3 H 1.618 0.03 1 479 53 53 LYS HE2 H 2.905 0.03 2 480 53 53 LYS CA C 59.376 0.30 1 481 53 53 LYS CB C 32.250 0.30 1 482 53 53 LYS CG C 25.000 0.30 1 483 53 53 LYS CD C 29.125 0.30 1 484 53 53 LYS CE C 42.000 0.30 1 485 53 53 LYS N N 123.015 0.30 1 486 54 54 GLU H H 7.599 0.03 1 487 54 54 GLU HA H 4.190 0.03 1 488 54 54 GLU HB2 H 2.272 0.03 2 489 54 54 GLU HG2 H 2.445 0.03 2 490 54 54 GLU HG3 H 2.663 0.03 2 491 54 54 GLU CA C 59.251 0.30 1 492 54 54 GLU CB C 30.250 0.30 1 493 54 54 GLU CG C 37.375 0.30 1 494 54 54 GLU N N 117.975 0.30 1 495 55 55 VAL H H 7.161 0.03 1 496 55 55 VAL HA H 4.686 0.03 1 497 55 55 VAL HB H 2.640 0.03 1 498 55 55 VAL HG1 H 0.663 0.03 2 499 55 55 VAL HG2 H 1.019 0.03 2 500 55 55 VAL CA C 60.000 0.30 1 501 55 55 VAL CB C 30.500 0.30 1 502 55 55 VAL CG1 C 19.874 0.30 1 503 55 55 VAL CG2 C 21.249 0.30 1 504 55 55 VAL N N 108.132 0.30 1 505 56 56 GLY H H 7.749 0.03 1 506 56 56 GLY HA2 H 3.730 0.03 2 507 56 56 GLY HA3 H 4.094 0.03 2 508 56 56 GLY CA C 45.875 0.30 1 509 56 56 GLY N N 108.015 0.30 1 510 57 57 ILE H H 7.749 0.03 1 511 57 57 ILE HA H 4.008 0.03 1 512 57 57 ILE HB H 0.946 0.03 1 513 57 57 ILE HG12 H 0.528 0.03 1 514 57 57 ILE HG13 H 1.045 0.03 1 515 57 57 ILE HG2 H 0.359 0.03 1 516 57 57 ILE HD1 H -0.045 0.03 1 517 57 57 ILE CA C 60.500 0.30 1 518 57 57 ILE CB C 40.125 0.30 1 519 57 57 ILE CG1 C 27.250 0.30 1 520 57 57 ILE CG2 C 16.874 0.30 1 521 57 57 ILE CD1 C 13.749 0.30 1 522 57 57 ILE N N 121.491 0.30 1 523 58 58 ASP H H 8.816 0.03 1 524 58 58 ASP HA H 4.607 0.03 1 525 58 58 ASP HB2 H 2.923 0.03 2 526 58 58 ASP HB3 H 2.487 0.03 2 527 58 58 ASP CA C 52.375 0.30 1 528 58 58 ASP CB C 41.000 0.30 1 529 58 58 ASP N N 127.585 0.30 1 530 59 59 ILE H H 8.441 0.03 1 531 59 59 ILE HA H 4.513 0.03 1 532 59 59 ILE HB H 2.261 0.03 1 533 59 59 ILE HG12 H 1.033 0.03 1 534 59 59 ILE HG13 H 1.125 0.03 1 535 59 59 ILE HG2 H 0.701 0.03 1 536 59 59 ILE HD1 H 0.553 0.03 1 537 59 59 ILE CA C 61.251 0.30 1 538 59 59 ILE CB C 37.625 0.30 1 539 59 59 ILE CG1 C 28.000 0.30 1 540 59 59 ILE CG2 C 18.124 0.30 1 541 59 59 ILE CD1 C 14.374 0.30 1 542 59 59 ILE N N 119.382 0.30 1 543 60 60 SER H H 8.537 0.03 1 544 60 60 SER HA H 3.794 0.03 1 545 60 60 SER HB2 H 3.823 0.03 2 546 60 60 SER HB3 H 3.923 0.03 2 547 60 60 SER CA C 62.126 0.30 1 548 60 60 SER CB C 63.376 0.30 1 549 60 60 SER N N 116.686 0.30 1 550 61 61 ASN H H 8.251 0.03 1 551 61 61 ASN HA H 4.898 0.03 1 552 61 61 ASN HB2 H 2.647 0.03 2 553 61 61 ASN HB3 H 2.832 0.03 2 554 61 61 ASN HD21 H 7.433 0.03 2 555 61 61 ASN HD22 H 6.783 0.03 2 556 61 61 ASN CA C 52.750 0.30 1 557 61 61 ASN CB C 39.125 0.30 1 558 61 61 ASN N N 117.858 0.30 1 559 61 61 ASN ND2 N 113.288 0.30 1 560 62 62 GLN H H 7.556 0.03 1 561 62 62 GLN HA H 4.274 0.03 1 562 62 62 GLN HB2 H 2.125 0.03 2 563 62 62 GLN HB3 H 2.415 0.03 2 564 62 62 GLN HE21 H 8.350 0.03 2 565 62 62 GLN HE22 H 6.597 0.03 2 566 62 62 GLN CA C 57.125 0.30 1 567 62 62 GLN CB C 28.250 0.30 1 568 62 62 GLN CG C 36.378 0.30 1 569 62 62 GLN N N 121.608 0.30 1 570 62 62 GLN NE2 N 110.124 0.30 1 571 63 63 THR H H 8.659 0.03 1 572 63 63 THR HA H 4.355 0.03 1 573 63 63 THR HB H 4.346 0.03 1 574 63 63 THR HG2 H 1.203 0.03 1 575 63 63 THR CA C 60.125 0.30 1 576 63 63 THR CB C 69.824 0.30 1 577 63 63 THR CG2 C 22.500 0.30 1 578 63 63 THR N N 110.124 0.30 1 579 64 64 SER H H 8.548 0.03 1 580 64 64 SER HA H 4.872 0.03 1 581 64 64 SER HB2 H 3.271 0.03 2 582 64 64 SER HB3 H 3.937 0.03 2 583 64 64 SER CA C 56.150 0.30 1 584 64 64 SER CB C 64.674 0.30 1 585 64 64 SER N N 121.140 0.30 1 586 65 65 ASP H H 10.405 0.03 1 587 65 65 ASP HA H 5.096 0.03 1 588 65 65 ASP HB2 H 2.687 0.03 2 589 65 65 ASP HB3 H 2.873 0.03 2 590 65 65 ASP CA C 54.250 0.30 1 591 65 65 ASP CB C 46.625 0.30 1 592 65 65 ASP N N 131.101 0.30 1 593 66 66 ILE H H 7.908 0.03 1 594 66 66 ILE HA H 5.084 0.03 1 595 66 66 ILE HB H 1.949 0.03 1 596 66 66 ILE HG12 H 1.164 0.03 1 597 66 66 ILE HG13 H 1.420 0.03 1 598 66 66 ILE HG2 H 0.981 0.03 1 599 66 66 ILE HD1 H 0.924 0.03 1 600 66 66 ILE CA C 59.500 0.30 1 601 66 66 ILE CB C 39.250 0.30 1 602 66 66 ILE CG1 C 26.750 0.30 1 603 66 66 ILE CG2 C 18.749 0.30 1 604 66 66 ILE CD1 C 13.874 0.30 1 605 66 66 ILE N N 116.452 0.30 1 606 67 67 ILE H H 7.397 0.03 1 607 67 67 ILE HA H 3.253 0.03 1 608 67 67 ILE HB H 1.542 0.03 1 609 67 67 ILE HG12 H 1.434 0.03 1 610 67 67 ILE HG2 H 0.760 0.03 1 611 67 67 ILE HD1 H 0.786 0.03 1 612 67 67 ILE CA C 64.501 0.30 1 613 67 67 ILE CB C 38.750 0.30 1 614 67 67 ILE CG1 C 28.875 0.30 1 615 67 67 ILE CG2 C 17.749 0.30 1 616 67 67 ILE CD1 C 14.374 0.30 1 617 67 67 ILE N N 123.249 0.30 1 618 68 68 ASP H H 8.162 0.03 1 619 68 68 ASP HA H 4.845 0.03 1 620 68 68 ASP HB2 H 2.553 0.03 2 621 68 68 ASP HB3 H 2.796 0.03 2 622 68 68 ASP CA C 52.422 0.30 1 623 68 68 ASP CB C 43.500 0.30 1 624 68 68 ASP N N 128.640 0.30 1 625 69 69 SER H H 9.050 0.03 1 626 69 69 SER HA H 3.984 0.03 1 627 69 69 SER HB2 H 3.867 0.03 2 628 69 69 SER CA C 62.251 0.30 1 629 69 69 SER CB C 63.126 0.30 1 630 69 69 SER N N 122.663 0.30 1 631 70 70 ASP H H 8.376 0.03 1 632 70 70 ASP HA H 4.441 0.03 1 633 70 70 ASP HB2 H 2.515 0.03 2 634 70 70 ASP HB3 H 2.720 0.03 2 635 70 70 ASP CA C 57.375 0.30 1 636 70 70 ASP CB C 40.500 0.30 1 637 70 70 ASP N N 121.608 0.30 1 638 71 71 ILE H H 7.368 0.03 1 639 71 71 ILE HA H 3.358 0.03 1 640 71 71 ILE HB H 1.307 0.03 1 641 71 71 ILE HG12 H 0.437 0.03 1 642 71 71 ILE HG13 H 1.104 0.03 1 643 71 71 ILE HG2 H -0.463 0.03 1 644 71 71 ILE HD1 H 0.094 0.03 1 645 71 71 ILE CA C 64.501 0.30 1 646 71 71 ILE CB C 37.125 0.30 1 647 71 71 ILE CG1 C 27.750 0.30 1 648 71 71 ILE CG2 C 16.124 0.30 1 649 71 71 ILE CD1 C 11.249 0.30 1 650 71 71 ILE N N 120.436 0.30 1 651 72 72 LEU H H 8.008 0.03 1 652 72 72 LEU HA H 3.826 0.03 1 653 72 72 LEU HB2 H 1.530 0.03 2 654 72 72 LEU HB3 H 1.840 0.03 2 655 72 72 LEU HD1 H 0.916 0.03 2 656 72 72 LEU HD2 H 0.881 0.03 2 657 72 72 LEU CA C 58.750 0.30 1 658 72 72 LEU CB C 43.750 0.30 1 659 72 72 LEU CD1 C 25.125 0.30 1 660 72 72 LEU CD2 C 26.125 0.30 1 661 72 72 LEU N N 118.210 0.30 1 662 73 73 ASN H H 7.677 0.03 1 663 73 73 ASN HA H 4.404 0.03 1 664 73 73 ASN HB2 H 2.806 0.03 2 665 73 73 ASN HD21 H 7.596 0.03 2 666 73 73 ASN HD22 H 6.928 0.03 2 667 73 73 ASN CA C 55.500 0.30 1 668 73 73 ASN CB C 39.250 0.30 1 669 73 73 ASN N N 109.186 0.30 1 670 73 73 ASN ND2 N 112.585 0.30 1 671 74 74 ASN H H 7.442 0.03 1 672 74 74 ASN HA H 4.868 0.03 1 673 74 74 ASN HB2 H 2.476 0.03 2 674 74 74 ASN HB3 H 2.801 0.03 2 675 74 74 ASN HD21 H 7.746 0.03 2 676 74 74 ASN HD22 H 6.848 0.03 2 677 74 74 ASN CA C 52.750 0.30 1 678 74 74 ASN CB C 40.500 0.30 1 679 74 74 ASN N N 116.218 0.30 1 680 74 74 ASN ND2 N 114.811 0.30 1 681 75 75 ALA H H 7.215 0.03 1 682 75 75 ALA HA H 3.958 0.03 1 683 75 75 ALA HB H 1.296 0.03 1 684 75 75 ALA CA C 53.125 0.30 1 685 75 75 ALA CB C 18.750 0.30 1 686 75 75 ALA N N 123.366 0.30 1 687 76 76 ASP H H 8.790 0.03 1 688 76 76 ASP HA H 4.102 0.03 1 689 76 76 ASP HB2 H 1.217 0.03 2 690 76 76 ASP HB3 H 1.548 0.03 2 691 76 76 ASP CA C 56.506 0.30 1 692 76 76 ASP CB C 42.301 0.30 1 693 76 76 ASP N N 120.202 0.30 1 694 77 77 LEU H H 7.833 0.03 1 695 77 77 LEU HA H 4.682 0.03 1 696 77 77 LEU HB2 H 1.494 0.03 2 697 77 77 LEU HB3 H 1.518 0.03 2 698 77 77 LEU HG H 0.963 0.03 1 699 77 77 LEU HD1 H 0.474 0.03 2 700 77 77 LEU HD2 H 0.675 0.03 2 701 77 77 LEU CA C 54.875 0.30 1 702 77 77 LEU CB C 45.625 0.30 1 703 77 77 LEU CG C 27.625 0.30 1 704 77 77 LEU CD1 C 26.875 0.30 1 705 77 77 LEU CD2 C 23.219 0.30 1 706 77 77 LEU N N 120.085 0.30 1 707 78 78 VAL H H 8.514 0.03 1 708 78 78 VAL HA H 4.746 0.03 1 709 78 78 VAL HB H 1.663 0.03 1 710 78 78 VAL HG1 H 0.874 0.03 2 711 78 78 VAL HG2 H 0.710 0.03 2 712 78 78 VAL CA C 60.058 0.30 1 713 78 78 VAL CB C 33.250 0.30 1 714 78 78 VAL CG1 C 23.250 0.30 1 715 78 78 VAL CG2 C 21.625 0.30 1 716 78 78 VAL N N 126.062 0.30 1 717 79 79 VAL H H 8.269 0.03 1 718 79 79 VAL HA H 4.451 0.03 1 719 79 79 VAL HB H 1.278 0.03 1 720 79 79 VAL HG1 H -0.384 0.03 2 721 79 79 VAL HG2 H -0.273 0.03 2 722 79 79 VAL CA C 59.501 0.30 1 723 79 79 VAL CB C 33.875 0.30 1 724 79 79 VAL CG1 C 19.124 0.30 1 725 79 79 VAL CG2 C 19.749 0.30 1 726 79 79 VAL N N 127.233 0.30 1 727 80 80 THR H H 8.539 0.03 1 728 80 80 THR HA H 5.216 0.03 1 729 80 80 THR HB H 4.282 0.03 1 730 80 80 THR HG2 H 1.204 0.03 1 731 80 80 THR CA C 61.125 0.30 1 732 80 80 THR CB C 69.626 0.30 1 733 80 80 THR CG2 C 22.500 0.30 1 734 80 80 THR N N 118.913 0.30 1 735 81 81 LEU H H 8.555 0.03 1 736 81 81 LEU HA H 5.503 0.03 1 737 81 81 LEU HB2 H 1.757 0.03 2 738 81 81 LEU HD1 H 1.354 0.03 2 739 81 81 LEU HD2 H 0.796 0.03 2 740 81 81 LEU CA C 55.000 0.30 1 741 81 81 LEU CB C 45.497 0.30 1 742 81 81 LEU CD1 C 24.749 0.30 1 743 81 81 LEU CD2 C 28.378 0.30 1 744 82 82 SER H H 7.904 0.03 1 745 82 82 SER HA H 4.760 0.03 1 746 82 82 SER HB2 H 4.319 0.03 2 747 82 82 SER CA C 58.104 0.30 1 748 82 82 SER CB C 63.786 0.30 1 749 82 82 SER N N 109.186 0.30 1 750 83 83 GLY H H 8.349 0.03 1 751 83 83 GLY HA2 H 4.203 0.03 1 752 83 83 GLY HA3 H 4.203 0.03 1 753 83 83 GLY CA C 46.000 0.30 1 754 83 83 GLY N N 110.007 0.30 1 755 84 84 ASP H H 7.725 0.03 1 756 84 84 ASP HA H 4.253 0.03 1 757 84 84 ASP HB2 H 3.007 0.03 1 758 84 84 ASP HB3 H 3.007 0.03 1 759 84 84 ASP CA C 50.824 0.30 1 760 84 84 ASP CB C 42.375 0.30 1 761 85 85 ALA H H 8.249 0.03 1 762 85 85 ALA HA H 4.401 0.03 1 763 85 85 ALA HB H 1.455 0.03 1 764 85 85 ALA CA C 52.500 0.30 1 765 85 85 ALA CB C 18.749 0.30 1 766 85 85 ALA N N 123.132 0.30 1 767 86 86 ALA HA H 4.575 0.03 1 768 86 86 ALA HB H 1.715 0.03 1 769 86 86 ALA CA C 52.000 0.30 1 770 86 86 ALA CB C 21.249 0.30 1 771 87 87 ASP H H 8.464 0.03 1 772 87 87 ASP HA H 4.730 0.03 1 773 87 87 ASP HB2 H 2.804 0.03 2 774 87 87 ASP HB3 H 3.143 0.03 2 775 87 87 ASP CA C 54.032 0.30 1 776 87 87 ASP CB C 41.260 0.30 1 777 87 87 ASP N N 115.515 0.30 1 778 88 88 LYS H H 7.568 0.03 1 779 88 88 LYS HA H 5.073 0.03 1 780 88 88 LYS HB2 H 1.500 0.03 1 781 88 88 LYS HB3 H 1.500 0.03 1 782 88 88 LYS HG2 H 1.501 0.03 1 783 88 88 LYS HG3 H 1.501 0.03 1 784 88 88 LYS HD2 H 1.474 0.03 2 785 88 88 LYS HD3 H 1.723 0.03 2 786 88 88 LYS HE2 H 2.781 0.03 2 787 88 88 LYS HE3 H 2.884 0.03 2 788 88 88 LYS CA C 55.000 0.30 1 789 88 88 LYS CB C 34.636 0.30 1 790 88 88 LYS CG C 22.214 0.30 1 791 88 88 LYS CD C 29.875 0.30 1 792 88 88 LYS CE C 41.500 0.30 1 793 88 88 LYS N N 113.522 0.30 1 794 89 89 CYS H H 9.556 0.03 1 795 89 89 CYS HB2 H 2.709 0.03 1 796 89 89 CYS HB3 H 2.709 0.03 1 797 89 89 CYS CA C 58.637 0.30 1 798 89 89 CYS N N 115.397 0.30 1 799 90 90 PRO HA H 4.435 0.03 1 800 90 90 PRO HB2 H 1.753 0.03 2 801 90 90 PRO HB3 H 2.068 0.03 2 802 90 90 PRO HG2 H 1.755 0.03 2 803 90 90 PRO HG3 H 1.979 0.03 2 804 90 90 PRO HD2 H 3.734 0.03 2 805 90 90 PRO HD3 H 3.852 0.03 2 806 90 90 PRO CA C 62.751 0.30 1 807 90 90 PRO CB C 31.875 0.30 1 808 90 90 PRO CG C 27.000 0.30 1 809 91 91 MET H H 7.976 0.03 1 810 91 91 MET HA H 4.333 0.03 1 811 91 91 MET HB2 H 1.553 0.03 2 812 91 91 MET HG2 H 2.321 0.03 2 813 91 91 MET HE H 1.969 0.03 1 814 91 91 MET CA C 56.125 0.30 1 815 91 91 MET CB C 33.624 0.30 1 816 91 91 MET CG C 32.250 0.30 1 817 91 91 MET CE C 16.874 0.30 1 818 91 91 MET N N 121.726 0.30 1 819 92 92 THR H H 7.413 0.03 1 820 92 92 THR HA H 4.644 0.03 1 821 92 92 THR HB H 3.742 0.03 1 822 92 92 THR HG2 H 0.855 0.03 1 823 92 92 THR CA C 58.250 0.30 1 824 92 92 THR CB C 69.251 0.30 1 825 92 92 THR CG2 C 22.500 0.30 1 826 92 92 THR N N 112.468 0.30 1 827 93 93 PRO HA H 5.182 0.03 1 828 93 93 PRO HB2 H 1.875 0.03 2 829 93 93 PRO HB3 H 2.452 0.03 2 830 93 93 PRO HG2 H 1.845 0.03 2 831 93 93 PRO HG3 H 2.030 0.03 2 832 93 93 PRO HD2 H 3.225 0.03 2 833 93 93 PRO HD3 H 3.611 0.03 2 834 93 93 PRO CB C 31.500 0.30 1 835 93 93 PRO CG C 27.375 0.30 1 836 93 93 PRO CD C 50.634 0.30 1 837 94 94 PRO HA H 4.247 0.03 1 838 94 94 PRO HB2 H 2.047 0.03 2 839 94 94 PRO HB3 H 2.256 0.03 2 840 94 94 PRO HG2 H 2.112 0.03 2 841 94 94 PRO HG3 H 2.229 0.03 2 842 94 94 PRO HD2 H 3.863 0.03 2 843 94 94 PRO CA C 65.000 0.30 1 844 94 94 PRO CB C 32.000 0.30 1 845 94 94 PRO CG C 27.500 0.30 1 846 94 94 PRO CD C 50.625 0.30 1 847 95 95 HIS H H 7.685 0.03 1 848 95 95 HIS HA H 4.633 0.03 1 849 95 95 HIS HB2 H 2.890 0.03 2 850 95 95 HIS HB3 H 3.351 0.03 2 851 95 95 HIS CA C 56.875 0.30 1 852 95 95 HIS CB C 30.250 0.30 1 853 95 95 HIS N N 112.819 0.30 1 854 96 96 VAL H H 6.826 0.03 1 855 96 96 VAL HA H 4.121 0.03 1 856 96 96 VAL HB H 1.663 0.03 1 857 96 96 VAL HG1 H 0.466 0.03 2 858 96 96 VAL HG2 H 0.671 0.03 2 859 96 96 VAL CA C 60.625 0.30 1 860 96 96 VAL CB C 33.250 0.30 1 861 96 96 VAL CG1 C 19.999 0.30 1 862 96 96 VAL CG2 C 21.249 0.30 1 863 96 96 VAL N N 120.788 0.30 1 864 97 97 LYS H H 8.185 0.03 1 865 97 97 LYS HA H 4.051 0.03 1 866 97 97 LYS HB2 H 1.951 0.03 2 867 97 97 LYS HG2 H 1.392 0.03 2 868 97 97 LYS HG3 H 1.548 0.03 2 869 97 97 LYS HD2 H 1.811 0.03 2 870 97 97 LYS HE2 H 3.033 0.03 2 871 97 97 LYS CA C 57.625 0.30 1 872 97 97 LYS CB C 32.125 0.30 1 873 97 97 LYS CG C 25.250 0.30 1 874 97 97 LYS CD C 29.375 0.30 1 875 97 97 LYS CE C 42.375 0.30 1 876 97 97 LYS N N 127.819 0.30 1 877 98 98 ARG H H 8.111 0.03 1 878 98 98 ARG HA H 5.346 0.03 1 879 98 98 ARG HB2 H 1.182 0.03 2 880 98 98 ARG HB3 H 1.247 0.03 2 881 98 98 ARG HG2 H 1.219 0.03 2 882 98 98 ARG HG3 H 1.034 0.03 2 883 98 98 ARG HD2 H 2.563 0.03 2 884 98 98 ARG HD3 H 2.624 0.03 2 885 98 98 ARG CA C 53.625 0.30 1 886 98 98 ARG CB C 33.125 0.30 1 887 98 98 ARG CG C 25.875 0.30 1 888 98 98 ARG CD C 42.875 0.30 1 889 98 98 ARG N N 122.780 0.30 1 890 99 99 GLU H H 8.323 0.03 1 891 99 99 GLU HA H 4.341 0.03 1 892 99 99 GLU HB2 H 2.041 0.03 2 893 99 99 GLU HG2 H 2.320 0.03 2 894 99 99 GLU CA C 54.125 0.30 1 895 99 99 GLU CB C 33.778 0.30 1 896 99 99 GLU N N 121.257 0.30 1 897 100 100 HIS H H 8.898 0.03 1 898 100 100 HIS HA H 5.157 0.03 1 899 100 100 HIS HB2 H 2.958 0.03 2 900 100 100 HIS HB3 H 3.093 0.03 2 901 100 100 HIS CA C 54.198 0.30 1 902 100 100 HIS CB C 30.759 0.30 1 903 100 100 HIS N N 121.608 0.30 1 904 101 101 TRP H H 8.401 0.03 1 905 101 101 TRP HA H 5.110 0.03 1 906 101 101 TRP HB2 H 3.450 0.03 1 907 101 101 TRP HB3 H 3.450 0.03 1 908 101 101 TRP HD1 H 7.024 0.03 1 909 101 101 TRP HE1 H 10.385 0.03 1 910 101 101 TRP HZ2 H 7.024 0.03 4 911 101 101 TRP CA C 52.125 0.30 1 912 101 101 TRP CB C 30.750 0.30 1 913 101 101 TRP CD1 C 123.701 0.30 4 914 101 101 TRP CZ2 C 114.324 0.30 4 915 101 101 TRP N N 128.874 0.30 1 916 101 101 TRP NE1 N 129.343 0.30 1 917 102 102 GLY H H 7.688 0.03 1 918 102 102 GLY HA2 H 3.336 0.03 2 919 102 102 GLY HA3 H 3.778 0.03 2 920 102 102 GLY CA C 46.500 0.30 1 921 102 102 GLY N N 105.554 0.30 1 922 103 103 PHE H H 7.776 0.03 1 923 103 103 PHE HA H 4.878 0.03 1 924 103 103 PHE HB2 H 2.474 0.03 2 925 103 103 PHE HB3 H 3.265 0.03 2 926 103 103 PHE CA C 56.684 0.30 1 927 103 103 PHE CB C 43.500 0.30 1 928 103 103 PHE N N 121.140 0.30 1 929 104 104 ASP H H 9.399 0.03 1 930 104 104 ASP HA H 4.442 0.03 1 931 104 104 ASP HB2 H 2.468 0.03 2 932 104 104 ASP HB3 H 2.809 0.03 2 933 104 104 ASP CA C 55.000 0.30 1 934 104 104 ASP CB C 42.124 0.30 1 935 104 104 ASP N N 125.007 0.30 1 936 105 105 ASP H H 8.687 0.03 1 937 105 105 ASP HA H 4.439 0.03 1 938 105 105 ASP HB2 H 2.674 0.03 2 939 105 105 ASP HB3 H 2.916 0.03 2 940 105 105 ASP CA C 51.250 0.30 1 941 105 105 ASP CB C 41.768 0.30 1 942 105 105 ASP N N 117.976 0.30 1 943 106 106 PRO HA H 4.023 0.03 1 944 106 106 PRO HB2 H 0.428 0.03 2 945 106 106 PRO HB3 H 1.262 0.03 2 946 106 106 PRO HG2 H 1.253 0.03 2 947 106 106 PRO HG3 H 1.369 0.03 2 948 106 106 PRO HD2 H 4.011 0.03 2 949 106 106 PRO HD3 H 4.512 0.03 2 950 106 106 PRO CA C 63.626 0.30 1 951 106 106 PRO CB C 30.250 0.30 1 952 106 106 PRO CG C 27.500 0.30 1 953 106 106 PRO CD C 49.750 0.30 1 954 107 107 ALA H H 8.147 0.03 1 955 107 107 ALA HA H 4.325 0.03 1 956 107 107 ALA HB H 1.554 0.03 1 957 107 107 ALA CA C 54.125 0.30 1 958 107 107 ALA CB C 18.374 0.30 1 959 107 107 ALA N N 120.905 0.30 1 960 108 108 ARG H H 7.111 0.03 1 961 108 108 ARG HA H 4.346 0.03 1 962 108 108 ARG HB2 H 1.663 0.03 2 963 108 108 ARG HB3 H 2.096 0.03 2 964 108 108 ARG HG2 H 1.535 0.03 2 965 108 108 ARG HG3 H 1.621 0.03 2 966 108 108 ARG HD2 H 3.217 0.03 2 967 108 108 ARG CA C 54.750 0.30 1 968 108 108 ARG CB C 30.375 0.30 1 969 108 108 ARG CG C 27.500 0.30 1 970 108 108 ARG CD C 43.375 0.30 1 971 108 108 ARG N N 115.397 0.30 1 972 109 109 ALA H H 6.648 0.03 1 973 109 109 ALA HA H 3.655 0.03 1 974 109 109 ALA HB H 0.786 0.03 1 975 109 109 ALA CA C 53.000 0.30 1 976 109 109 ALA CB C 18.749 0.30 1 977 109 109 ALA N N 122.780 0.30 1 978 110 110 GLN H H 8.303 0.03 1 979 110 110 GLN HA H 4.556 0.03 1 980 110 110 GLN HB2 H 1.875 0.03 2 981 110 110 GLN HB3 H 2.155 0.03 2 982 110 110 GLN HG2 H 2.342 0.03 2 983 110 110 GLN HG3 H 2.393 0.03 2 984 110 110 GLN HE21 H 7.386 0.03 2 985 110 110 GLN HE22 H 6.838 0.03 2 986 110 110 GLN CA C 54.125 0.30 1 987 110 110 GLN CB C 31.500 0.30 1 988 110 110 GLN CG C 33.750 0.30 1 989 110 110 GLN N N 120.436 0.30 1 990 110 110 GLN NE2 N 112.936 0.30 1 991 111 111 GLY H H 8.244 0.03 1 992 111 111 GLY HA2 H 3.827 0.03 2 993 111 111 GLY HA3 H 4.770 0.03 2 994 111 111 GLY CA C 44.250 0.30 1 995 111 111 GLY N N 107.663 0.30 1 996 112 112 THR H H 8.880 0.03 1 997 112 112 THR HA H 4.432 0.03 1 998 112 112 THR HB H 4.856 0.03 1 999 112 112 THR HG2 H 1.407 0.03 1 1000 112 112 THR CA C 61.501 0.30 1 1001 112 112 THR CB C 71.251 0.30 1 1002 112 112 THR CG2 C 22.000 0.30 1 1003 112 112 THR N N 111.647 0.30 1 1004 113 113 GLU H H 9.107 0.03 1 1005 113 113 GLU HA H 4.001 0.03 1 1006 113 113 GLU HB2 H 2.086 0.03 2 1007 113 113 GLU HG2 H 2.402 0.03 2 1008 113 113 GLU CA C 60.500 0.30 1 1009 113 113 GLU CB C 28.875 0.30 1 1010 113 113 GLU CG C 36.625 0.30 1 1011 113 113 GLU N N 120.085 0.30 1 1012 114 114 GLU H H 8.877 0.03 1 1013 114 114 GLU HA H 4.255 0.03 1 1014 114 114 GLU HB2 H 2.065 0.03 2 1015 114 114 GLU HB3 H 2.141 0.03 2 1016 114 114 GLU HG2 H 2.507 0.03 2 1017 114 114 GLU HG3 H 2.387 0.03 2 1018 114 114 GLU CA C 60.626 0.30 1 1019 114 114 GLU CB C 29.125 0.30 1 1020 114 114 GLU CG C 37.250 0.30 1 1021 114 114 GLU N N 119.030 0.30 1 1022 115 115 GLU H H 7.892 0.03 1 1023 115 115 GLU HA H 4.143 0.03 1 1024 115 115 GLU HB2 H 2.115 0.03 2 1025 115 115 GLU HB3 H 2.456 0.03 2 1026 115 115 GLU HG2 H 2.455 0.03 2 1027 115 115 GLU CA C 59.500 0.30 1 1028 115 115 GLU CB C 29.875 0.30 1 1029 115 115 GLU CG C 37.500 0.30 1 1030 115 115 GLU N N 122.780 0.30 1 1031 116 116 LYS H H 8.796 0.03 1 1032 116 116 LYS HA H 3.929 0.03 1 1033 116 116 LYS HB2 H 1.954 0.03 1 1034 116 116 LYS HB3 H 1.954 0.03 1 1035 116 116 LYS HG2 H 0.977 0.03 2 1036 116 116 LYS HG3 H 1.431 0.03 2 1037 116 116 LYS HD2 H 1.345 0.03 2 1038 116 116 LYS HD3 H 1.093 0.03 2 1039 116 116 LYS HE2 H 2.283 0.03 2 1040 116 116 LYS HE3 H 2.241 0.03 2 1041 116 116 LYS CA C 60.626 0.30 1 1042 116 116 LYS CB C 32.125 0.30 1 1043 116 116 LYS CG C 25.750 0.30 1 1044 116 116 LYS CD C 29.790 0.30 1 1045 116 116 LYS CE C 41.626 0.30 1 1046 116 116 LYS N N 121.608 0.30 1 1047 117 117 TRP H H 8.323 0.03 1 1048 117 117 TRP HA H 4.979 0.03 1 1049 117 117 TRP HB2 H 3.354 0.03 2 1050 117 117 TRP HB3 H 3.509 0.03 2 1051 117 117 TRP HD1 H 7.258 0.03 1 1052 117 117 TRP HE1 H 10.138 0.03 1 1053 117 117 TRP HZ2 H 7.474 0.03 4 1054 117 117 TRP CA C 59.126 0.30 1 1055 117 117 TRP CB C 30.125 0.30 1 1056 117 117 TRP CD1 C 127.916 0.30 4 1057 117 117 TRP CZ2 C 114.795 0.30 4 1058 117 117 TRP N N 121.257 0.30 1 1059 117 117 TRP NE1 N 129.694 0.30 1 1060 118 118 ALA H H 8.008 0.03 1 1061 118 118 ALA HA H 4.346 0.03 1 1062 118 118 ALA HB H 1.556 0.03 1 1063 118 118 ALA CA C 54.500 0.30 1 1064 118 118 ALA CB C 17.749 0.30 1 1065 118 118 ALA N N 120.202 0.30 1 1066 119 119 PHE H H 7.953 0.03 1 1067 119 119 PHE HA H 4.228 0.03 1 1068 119 119 PHE HB2 H 3.182 0.03 2 1069 119 119 PHE HB3 H 3.492 0.03 2 1070 119 119 PHE HD1 H 7.121 0.03 3 1071 119 119 PHE CA C 60.501 0.30 1 1072 119 119 PHE CB C 39.625 0.30 1 1073 119 119 PHE CD1 C 131.669 0.30 3 1074 119 119 PHE N N 121.491 0.30 1 1075 120 120 PHE H H 8.128 0.03 1 1076 120 120 PHE HA H 3.636 0.03 1 1077 120 120 PHE HB2 H 2.546 0.03 2 1078 120 120 PHE HB3 H 3.285 0.03 2 1079 120 120 PHE HD1 H 7.270 0.03 3 1080 120 120 PHE CA C 64.001 0.30 1 1081 120 120 PHE CB C 40.125 0.30 1 1082 120 120 PHE N N 119.382 0.30 1 1083 121 121 GLN H H 7.942 0.03 1 1084 121 121 GLN HA H 3.247 0.03 1 1085 121 121 GLN HB2 H 1.766 0.03 2 1086 121 121 GLN HB3 H 2.055 0.03 2 1087 121 121 GLN HG2 H 1.139 0.03 2 1088 121 121 GLN HG3 H 1.306 0.03 2 1089 121 121 GLN HE21 H 8.799 0.03 2 1090 121 121 GLN HE22 H 6.604 0.03 2 1091 121 121 GLN CA C 59.876 0.30 1 1092 121 121 GLN CB C 29.875 0.30 1 1093 121 121 GLN CG C 34.375 0.30 1 1094 121 121 GLN N N 115.632 0.30 1 1095 121 121 GLN NE2 N 116.218 0.30 1 1096 122 122 ARG H H 7.994 0.03 1 1097 122 122 ARG HA H 3.985 0.03 1 1098 122 122 ARG HB2 H 1.854 0.03 2 1099 122 122 ARG HG2 H 1.354 0.03 2 1100 122 122 ARG HG3 H 1.601 0.03 2 1101 122 122 ARG HD2 H 2.948 0.03 2 1102 122 122 ARG HD3 H 3.130 0.03 2 1103 122 122 ARG CA C 59.626 0.30 1 1104 122 122 ARG CB C 29.250 0.30 1 1105 122 122 ARG CG C 27.125 0.30 1 1106 122 122 ARG CD C 43.375 0.30 1 1107 122 122 ARG N N 118.796 0.30 1 1108 123 123 VAL H H 8.146 0.03 1 1109 123 123 VAL HA H 3.683 0.03 1 1110 123 123 VAL HB H 1.780 0.03 1 1111 123 123 VAL HG1 H 0.983 0.03 2 1112 123 123 VAL HG2 H 0.976 0.03 2 1113 123 123 VAL CA C 66.751 0.30 1 1114 123 123 VAL CB C 32.250 0.30 1 1115 123 123 VAL CG1 C 21.750 0.30 1 1116 123 123 VAL CG2 C 23.625 0.30 1 1117 123 123 VAL N N 119.381 0.30 1 1118 124 124 ARG H H 8.214 0.03 1 1119 124 124 ARG HA H 3.986 0.03 1 1120 124 124 ARG HB2 H 1.921 0.03 2 1121 124 124 ARG HB3 H 2.054 0.03 2 1122 124 124 ARG CA C 60.413 0.30 1 1123 124 124 ARG CB C 30.049 0.30 1 1124 124 124 ARG N N 119.147 0.30 1 1125 125 125 ASP H H 8.281 0.03 1 1126 125 125 ASP HA H 4.538 0.03 1 1127 125 125 ASP HB2 H 2.633 0.03 2 1128 125 125 ASP HB3 H 2.845 0.03 2 1129 125 125 ASP CA C 57.375 0.30 1 1130 125 125 ASP CB C 39.500 0.30 1 1131 125 125 ASP N N 121.843 0.30 1 1132 126 126 GLU H H 8.707 0.03 1 1133 126 126 GLU HA H 4.008 0.03 1 1134 126 126 GLU HB2 H 2.234 0.03 2 1135 126 126 GLU HB3 H 2.366 0.03 2 1136 126 126 GLU HG2 H 2.622 0.03 2 1137 126 126 GLU CA C 59.501 0.30 1 1138 126 126 GLU CB C 30.250 0.30 1 1139 126 126 GLU CG C 37.000 0.30 1 1140 126 126 GLU N N 123.015 0.30 1 1141 127 127 ILE H H 8.146 0.03 1 1142 127 127 ILE HA H 3.056 0.03 1 1143 127 127 ILE HB H 1.558 0.03 1 1144 127 127 ILE HG12 H -0.796 0.03 1 1145 127 127 ILE HG13 H 1.073 0.03 1 1146 127 127 ILE HG2 H 0.615 0.03 1 1147 127 127 ILE HD1 H 0.614 0.03 1 1148 127 127 ILE CA C 65.626 0.30 1 1149 127 127 ILE CB C 37.625 0.30 1 1150 127 127 ILE CG1 C 26.625 0.30 1 1151 127 127 ILE CG2 C 17.249 0.30 1 1152 127 127 ILE CD1 C 15.499 0.30 1 1153 127 127 ILE N N 120.905 0.30 1 1154 128 128 GLY H H 7.947 0.03 1 1155 128 128 GLY HA2 H 1.954 0.03 2 1156 128 128 GLY CA C 46.000 0.30 1 1157 128 128 GLY N N 107.764 0.30 1 1158 129 129 ASN H H 8.151 0.03 1 1159 129 129 ASN HA H 4.125 0.03 1 1160 129 129 ASN HB2 H 2.609 0.03 2 1161 129 129 ASN HB3 H 2.675 0.03 2 1162 129 129 ASN HD21 H 7.472 0.03 2 1163 129 129 ASN HD22 H 6.848 0.03 2 1164 129 129 ASN CA C 55.875 0.30 1 1165 129 129 ASN CB C 38.000 0.30 1 1166 129 129 ASN N N 118.444 0.30 1 1167 129 129 ASN ND2 N 112.585 0.30 1 1168 130 130 ARG H H 7.624 0.03 1 1169 130 130 ARG CA C 57.039 0.30 1 1170 130 130 ARG CB C 28.806 0.30 1 1171 130 130 ARG N N 121.022 0.30 1 1172 131 131 LEU H H 8.107 0.03 1 1173 131 131 LEU HA H 4.188 0.03 1 1174 131 131 LEU HB2 H 1.458 0.03 2 1175 131 131 LEU HB3 H 1.948 0.03 2 1176 131 131 LEU HG H 1.063 0.03 1 1177 131 131 LEU HD1 H 1.072 0.03 2 1178 131 131 LEU HD2 H 1.168 0.03 2 1179 131 131 LEU CA C 56.875 0.30 1 1180 131 131 LEU CB C 41.750 0.30 1 1181 131 131 LEU CG C 26.499 0.30 1 1182 131 131 LEU CD1 C 29.044 0.30 1 1183 131 131 LEU CD2 C 24.072 0.30 1 1184 131 131 LEU N N 121.726 0.30 1 1185 132 132 LYS H H 8.249 0.03 1 1186 132 132 LYS HA H 3.003 0.03 1 1187 132 132 LYS HB2 H 1.213 0.03 2 1188 132 132 LYS HB3 H 1.571 0.03 2 1189 132 132 LYS HG2 H 0.886 0.03 2 1190 132 132 LYS HG3 H 0.976 0.03 2 1191 132 132 LYS HD2 H 1.354 0.03 2 1192 132 132 LYS HD3 H 1.425 0.03 2 1193 132 132 LYS HE2 H 2.798 0.03 2 1194 132 132 LYS CA C 59.750 0.30 1 1195 132 132 LYS CB C 31.875 0.30 1 1196 132 132 LYS CG C 24.625 0.30 1 1197 132 132 LYS CD C 29.250 0.30 1 1198 132 132 LYS CE C 42.125 0.30 1 1199 132 132 LYS N N 123.132 0.30 1 1200 133 133 GLU H H 7.454 0.03 1 1201 133 133 GLU HA H 4.029 0.03 1 1202 133 133 GLU HB2 H 1.973 0.03 2 1203 133 133 GLU HB3 H 2.029 0.03 2 1204 133 133 GLU HG2 H 2.060 0.03 2 1205 133 133 GLU HG3 H 2.254 0.03 2 1206 133 133 GLU CA C 59.250 0.30 1 1207 133 133 GLU CB C 29.375 0.30 1 1208 133 133 GLU CG C 36.000 0.30 1 1209 133 133 GLU N N 117.858 0.30 1 1210 134 134 PHE H H 8.185 0.03 1 1211 134 134 PHE HA H 4.552 0.03 1 1212 134 134 PHE HB2 H 3.141 0.03 1 1213 134 134 PHE HB3 H 3.141 0.03 1 1214 134 134 PHE HD1 H 7.070 0.03 3 1215 134 134 PHE HE1 H 6.939 0.03 3 1216 134 134 PHE CA C 61.000 0.30 1 1217 134 134 PHE CB C 39.625 0.30 1 1218 134 134 PHE N N 122.897 0.30 1 1219 135 135 ALA H H 8.793 0.03 1 1220 135 135 ALA HA H 3.757 0.03 1 1221 135 135 ALA HB H 1.453 0.03 1 1222 135 135 ALA CA C 54.750 0.30 1 1223 135 135 ALA CB C 18.749 0.30 1 1224 135 135 ALA N N 122.780 0.30 1 1225 136 136 GLU H H 7.947 0.03 1 1226 136 136 GLU HA H 4.164 0.03 1 1227 136 136 GLU HB2 H 2.026 0.03 2 1228 136 136 GLU HB3 H 2.107 0.03 2 1229 136 136 GLU HG2 H 2.210 0.03 2 1230 136 136 GLU HG3 H 2.448 0.03 2 1231 136 136 GLU CA C 58.626 0.30 1 1232 136 136 GLU CB C 30.375 0.30 1 1233 136 136 GLU CG C 36.625 0.30 1 1234 136 136 GLU N N 115.046 0.30 1 1235 137 137 THR H H 8.117 0.03 1 1236 137 137 THR HA H 4.497 0.03 1 1237 137 137 THR HB H 4.252 0.03 1 1238 137 137 THR HG2 H 1.282 0.03 1 1239 137 137 THR CA C 62.626 0.30 1 1240 137 137 THR CB C 71.876 0.30 1 1241 137 137 THR CG2 C 21.374 0.30 1 1242 137 137 THR N N 108.015 0.30 1 1243 138 138 GLY H H 8.371 0.03 1 1244 138 138 GLY HA2 H 3.459 0.03 2 1245 138 138 GLY HA3 H 3.928 0.03 2 1246 138 138 GLY CA C 45.625 0.30 1 1247 138 138 GLY N N 112.702 0.30 1 1248 139 139 LYS H H 7.722 0.03 1 1249 139 139 LYS HA H 4.404 0.03 1 1250 139 139 LYS HB2 H 1.711 0.03 2 1251 139 139 LYS HB3 H 1.835 0.03 2 1252 139 139 LYS HG2 H 1.354 0.03 2 1253 139 139 LYS HD2 H 1.684 0.03 2 1254 139 139 LYS HE2 H 3.022 0.03 2 1255 139 139 LYS CA C 57.125 0.30 1 1256 139 139 LYS CB C 34.750 0.30 1 1257 139 139 LYS CG C 24.749 0.30 1 1258 139 139 LYS CD C 29.375 0.30 1 1259 139 139 LYS CE C 41.750 0.30 1 1260 139 139 LYS N N 124.890 0.30 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 189 190 '193,194' 281 '284,285' 910 '913,914' 1053 '1056,1057' stop_ save_