data_11532 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of oxidized human HMGB1 A box ; _BMRB_accession_number 11532 _BMRB_flat_file_name bmr11532.str _Entry_type original _Submission_date 2013-09-12 _Accession_date 2013-09-16 _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 Jing Wang . . 2 Tochio Naoya . . 3 Tate Shin-ichi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 532 "13C chemical shifts" 398 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-03-03 original author . stop_ _Original_release_date 2014-03-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Redox-sensitive structural change in the A-domain of HMGB1 and its implication for the binding to cisplatin modified DNA' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24513216 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jing Wang . . 2 Tochio Naoya . . 3 Tate Shin-ichi . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'oxidized human HMGB1 A box' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10118.729 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; GSHMGKGDPKKPRGKMSSYA FFVQTCREEHKKKHPDASVN FSEFSKKCSERWKTMSAKEK GKFEDMAKADKARYEREMKT YIPPKGE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 HIS 4 4 MET 5 5 GLY 6 6 LYS 7 7 GLY 8 8 ASP 9 9 PRO 10 10 LYS 11 11 LYS 12 12 PRO 13 13 ARG 14 14 GLY 15 15 LYS 16 16 MET 17 17 SER 18 18 SER 19 19 TYR 20 20 ALA 21 21 PHE 22 22 PHE 23 23 VAL 24 24 GLN 25 25 THR 26 26 CYS 27 27 ARG 28 28 GLU 29 29 GLU 30 30 HIS 31 31 LYS 32 32 LYS 33 33 LYS 34 34 HIS 35 35 PRO 36 36 ASP 37 37 ALA 38 38 SER 39 39 VAL 40 40 ASN 41 41 PHE 42 42 SER 43 43 GLU 44 44 PHE 45 45 SER 46 46 LYS 47 47 LYS 48 48 CYS 49 49 SER 50 50 GLU 51 51 ARG 52 52 TRP 53 53 LYS 54 54 THR 55 55 MET 56 56 SER 57 57 ALA 58 58 LYS 59 59 GLU 60 60 LYS 61 61 GLY 62 62 LYS 63 63 PHE 64 64 GLU 65 65 ASP 66 66 MET 67 67 ALA 68 68 LYS 69 69 ALA 70 70 ASP 71 71 LYS 72 72 ALA 73 73 ARG 74 74 TYR 75 75 GLU 76 76 ARG 77 77 GLU 78 78 MET 79 79 LYS 80 80 THR 81 81 TYR 82 82 ILE 83 83 PRO 84 84 PRO 85 85 LYS 86 86 GLY 87 87 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 11147 "HMG box domain" 98.85 173 98.84 98.84 6.08e-52 BMRB 15148 HMGB1_ABbtail 95.40 187 100.00 100.00 7.71e-51 BMRB 15149 HMGB1_Full_Length 95.40 214 100.00 100.00 6.49e-51 BMRB 15502 HMGB1 95.40 214 100.00 100.00 6.49e-51 BMRB 18709 entity_1 95.40 83 100.00 100.00 1.25e-51 BMRB 4079 "A-domain of HMG1" 95.40 83 98.80 98.80 1.88e-50 PDB 1AAB "Nmr Structure Of Rat Hmg1 Hmga Fragment" 95.40 83 98.80 98.80 1.88e-50 PDB 1CKT "Crystal Structure Of Hmg1 Domain A Bound To A Cisplatin-modified Dna Duplex" 81.61 71 100.00 100.00 3.50e-42 PDB 2LY4 "Hmgb1-Facilitated P53 Dna Binding Occurs Via Hmg-BoxP53 Transactivation Domain Interaction And Is Regulated By The Acidic Tail" 95.40 83 100.00 100.00 1.25e-51 PDB 2RTU "Solution Structure Of Oxidized Human Hmgb1 A Box" 100.00 87 100.00 100.00 4.68e-55 PDB 2YRQ "Solution Structure Of The Tandem Hmg Box Domain From Human High Mobility Group Protein B1" 98.85 173 98.84 98.84 6.08e-52 PDB 4QR9 "Crystal Structure Of Two Hmgb1 Box A Domains Cooperating To Underwind And Kink A Dna" 85.06 76 100.00 100.00 5.15e-45 DBJ BAA09924 "HMG-1 [Homo sapiens]" 96.55 215 98.81 98.81 1.68e-50 DBJ BAC29902 "unnamed protein product [Mus musculus]" 96.55 215 100.00 100.00 8.19e-52 DBJ BAC34367 "unnamed protein product [Mus musculus]" 96.55 178 100.00 100.00 1.21e-51 DBJ BAC34773 "unnamed protein product [Mus musculus]" 96.55 215 100.00 100.00 6.46e-52 DBJ BAC38678 "unnamed protein product [Mus musculus]" 96.55 181 100.00 100.00 1.08e-51 EMBL CAA31110 "unnamed protein product [Homo sapiens]" 96.55 215 100.00 100.00 8.19e-52 EMBL CAA31284 "unnamed protein product [Bos taurus]" 96.55 215 100.00 100.00 8.19e-52 EMBL CAA56631 "high mobility group protein [Mus musculus]" 96.55 215 100.00 100.00 8.19e-52 EMBL CAA68441 "high mobility group protein [Cricetulus griseus]" 56.32 180 100.00 100.00 3.64e-24 EMBL CAA68526 "unnamed protein product [Rattus norvegicus]" 96.55 215 100.00 100.00 8.19e-52 GB AAA20508 "HMG-1 [Mus musculus]" 96.55 215 100.00 100.00 8.19e-52 GB AAA31050 "non-histone protein HMG1 [Sus scrofa]" 96.55 215 100.00 100.00 1.16e-51 GB AAA40729 "Amphoterin [Rattus norvegicus]" 96.55 215 100.00 100.00 8.19e-52 GB AAA57042 "high mobility group 1 protein [Mus musculus]" 96.55 215 100.00 100.00 9.13e-52 GB AAA64970 "HMG-1 [Homo sapiens]" 96.55 216 98.81 98.81 5.97e-51 PIR S29857 "nonhistone chromosomal protein HMG-1 - human" 96.55 216 98.81 98.81 5.97e-51 REF NP_001002937 "high mobility group protein B1 [Canis lupus familiaris]" 96.55 215 100.00 100.00 8.19e-52 REF NP_001004034 "high mobility group protein B1 [Sus scrofa]" 96.55 215 100.00 100.00 1.16e-51 REF NP_001075304 "high mobility group protein B1 [Equus caballus]" 96.55 215 100.00 100.00 8.19e-52 REF NP_001102843 "high mobility group box 1 like [Rattus norvegicus]" 96.55 214 100.00 100.00 1.08e-51 REF NP_001162380 "high mobility group protein B1 [Papio anubis]" 96.55 215 100.00 100.00 8.19e-52 SP A9RA84 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1" 96.55 215 100.00 100.00 8.19e-52 SP B0CM99 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1" 96.55 215 100.00 100.00 8.19e-52 SP B1MTB0 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1" 96.55 215 100.00 100.00 8.19e-52 SP P07156 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1" 56.32 180 100.00 100.00 3.64e-24 SP P09429 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1" 96.55 215 100.00 100.00 8.19e-52 TPG DAA21468 "TPA: high-mobility group box 1-like [Bos taurus]" 96.55 215 97.62 97.62 1.44e-50 TPG DAA23902 "TPA: high mobility group protein B1 [Bos taurus]" 96.55 215 100.00 100.00 8.19e-52 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity Human 9606 Eukaryota Metazoa Homo sapiens 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 $entity 'recombinant technology' 'E. coli' Escherichia coli . pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.5 0.6 '[U-13C; U-15N]' 'potassium phosphate' 50 mM . . 'natural abundance' 'potassium chloride' 150 mM . . 'natural abundance' D2O 10 % . . [U-2H] H2O 90 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.5 0.6 '[U-13C; U-15N]' C12E5/n-hexanol 6 % . . 'natural abundance' 'potassium chloride' 150 mM . . 'natural abundance' 'potassium phosphate' 50 mM . . 'natural abundance' D2O 10 % . . [U-2H] H2O 90 % . . . stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_MAGRO _Saveframe_category software _Name MAGRO _Version . loop_ _Vendor _Address _Electronic_address 'Kobayashi N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_IPAP-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP-HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_IPAP-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP-HSQC' _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' 200 . mM pH 6.4 . pH pressure 1 . atm temperature 293 . 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 water C 13 protons ppm 4.844 internal indirect . . . 0.251449530 water H 1 protons ppm 4.844 internal direct . . . 1.0 water N 15 protons ppm 4.844 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY' '3D 1H-15N NOESY' 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 entity _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 3 3 HIS HA H 4.720 0.030 1 2 3 3 HIS HB2 H 3.162 0.030 2 3 3 3 HIS HB3 H 3.266 0.030 2 4 3 3 HIS HD2 H 7.195 0.030 1 5 3 3 HIS HE1 H 8.291 0.030 1 6 3 3 HIS C C 174.977 0.300 1 7 3 3 HIS CA C 55.994 0.300 1 8 3 3 HIS CB C 29.658 0.300 1 9 3 3 HIS CD2 C 120.163 0.300 1 10 3 3 HIS CE1 C 137.323 0.300 1 11 4 4 MET H H 8.525 0.030 1 12 4 4 MET HA H 4.488 0.030 1 13 4 4 MET HB2 H 2.051 0.030 1 14 4 4 MET HB3 H 2.051 0.030 1 15 4 4 MET HE H 2.110 0.030 1 16 4 4 MET C C 176.681 0.300 1 17 4 4 MET CA C 55.535 0.300 1 18 4 4 MET CB C 32.559 0.300 1 19 4 4 MET CG C 31.853 0.300 1 20 4 4 MET CE C 16.926 0.300 1 21 4 4 MET N N 121.965 0.300 1 22 5 5 GLY H H 8.549 0.030 1 23 5 5 GLY HA2 H 4.003 0.030 1 24 5 5 GLY HA3 H 4.003 0.030 1 25 5 5 GLY C C 174.169 0.300 1 26 5 5 GLY CA C 45.339 0.300 1 27 5 5 GLY N N 110.637 0.300 1 28 6 6 LYS H H 8.335 0.030 1 29 6 6 LYS HA H 4.358 0.030 1 30 6 6 LYS HB3 H 1.844 0.030 2 31 6 6 LYS C C 177.196 0.300 1 32 6 6 LYS CA C 56.428 0.300 1 33 6 6 LYS CB C 33.171 0.300 1 34 6 6 LYS CG C 24.945 0.300 1 35 6 6 LYS CD C 29.315 0.300 1 36 6 6 LYS CE C 42.168 0.300 1 37 6 6 LYS N N 121.033 0.300 1 38 7 7 GLY H H 8.497 0.030 1 39 7 7 GLY HA2 H 3.951 0.030 1 40 7 7 GLY HA3 H 3.951 0.030 1 41 7 7 GLY C C 173.408 0.300 1 42 7 7 GLY CA C 44.905 0.300 1 43 7 7 GLY N N 110.177 0.300 1 44 8 8 ASP H H 8.367 0.030 1 45 8 8 ASP HA H 4.912 0.030 1 46 8 8 ASP HB2 H 2.615 0.030 2 47 8 8 ASP HB3 H 2.817 0.030 2 48 8 8 ASP C C 175.299 0.300 1 49 8 8 ASP CA C 52.044 0.300 1 50 8 8 ASP CB C 41.401 0.300 1 51 8 8 ASP N N 121.667 0.300 1 52 9 9 PRO HA H 4.470 0.030 1 53 9 9 PRO HB2 H 2.333 0.030 2 54 9 9 PRO HB3 H 2.015 0.030 2 55 9 9 PRO HG2 H 2.070 0.030 1 56 9 9 PRO HG3 H 2.070 0.030 1 57 9 9 PRO HD2 H 3.915 0.030 2 58 9 9 PRO HD3 H 3.942 0.030 2 59 9 9 PRO C C 177.191 0.300 1 60 9 9 PRO CA C 63.638 0.300 1 61 9 9 PRO CB C 32.377 0.300 1 62 9 9 PRO CG C 27.402 0.300 1 63 9 9 PRO CD C 50.963 0.300 1 64 10 10 LYS H H 8.354 0.030 1 65 10 10 LYS HA H 4.290 0.030 1 66 10 10 LYS HB2 H 1.899 0.030 1 67 10 10 LYS HB3 H 1.899 0.030 1 68 10 10 LYS HG2 H 1.436 0.030 2 69 10 10 LYS HG3 H 1.495 0.030 2 70 10 10 LYS HD2 H 1.710 0.030 1 71 10 10 LYS HD3 H 1.710 0.030 1 72 10 10 LYS HE2 H 3.013 0.030 1 73 10 10 LYS HE3 H 3.013 0.030 1 74 10 10 LYS C C 175.997 0.300 1 75 10 10 LYS CA C 55.860 0.300 1 76 10 10 LYS CB C 32.553 0.300 1 77 10 10 LYS CG C 25.115 0.300 1 78 10 10 LYS CD C 29.058 0.300 1 79 10 10 LYS CE C 42.168 0.300 1 80 10 10 LYS N N 119.850 0.300 1 81 11 11 LYS H H 7.859 0.030 1 82 11 11 LYS HA H 3.812 0.030 1 83 11 11 LYS HB2 H 1.609 0.030 2 84 11 11 LYS HB3 H 1.680 0.030 2 85 11 11 LYS HG2 H 1.047 0.030 2 86 11 11 LYS HG3 H 1.354 0.030 2 87 11 11 LYS HD2 H 1.677 0.030 1 88 11 11 LYS HD3 H 1.677 0.030 1 89 11 11 LYS HE3 H 3.015 0.030 2 90 11 11 LYS C C 174.407 0.300 1 91 11 11 LYS CA C 54.651 0.300 1 92 11 11 LYS CB C 33.016 0.300 1 93 11 11 LYS CG C 24.292 0.300 1 94 11 11 LYS CD C 29.276 0.300 1 95 11 11 LYS CE C 42.194 0.300 1 96 11 11 LYS N N 123.718 0.300 1 97 12 12 PRO HA H 4.234 0.030 1 98 12 12 PRO HB2 H 2.418 0.030 2 99 12 12 PRO HB3 H 1.515 0.030 2 100 12 12 PRO HG2 H 1.539 0.030 2 101 12 12 PRO HG3 H 1.649 0.030 2 102 12 12 PRO HD2 H 2.909 0.030 2 103 12 12 PRO HD3 H 3.321 0.030 2 104 12 12 PRO C C 176.162 0.300 1 105 12 12 PRO CA C 62.963 0.300 1 106 12 12 PRO CB C 31.722 0.300 1 107 12 12 PRO CG C 28.057 0.300 1 108 12 12 PRO CD C 50.856 0.300 1 109 13 13 ARG H H 8.977 0.030 1 110 13 13 ARG HA H 4.170 0.030 1 111 13 13 ARG HB2 H 1.819 0.030 1 112 13 13 ARG HB3 H 1.819 0.030 1 113 13 13 ARG HG2 H 1.929 0.030 2 114 13 13 ARG HG3 H 1.717 0.030 2 115 13 13 ARG HD2 H 3.218 0.030 2 116 13 13 ARG HD3 H 3.281 0.030 2 117 13 13 ARG HE H 7.307 0.030 1 118 13 13 ARG C C 177.878 0.300 1 119 13 13 ARG CA C 56.631 0.300 1 120 13 13 ARG CB C 30.335 0.300 1 121 13 13 ARG CG C 26.976 0.300 1 122 13 13 ARG CD C 43.227 0.300 1 123 13 13 ARG N N 124.656 0.300 1 124 13 13 ARG NE N 84.236 0.300 1 125 14 14 GLY H H 8.652 0.030 1 126 14 14 GLY HA2 H 3.700 0.030 2 127 14 14 GLY HA3 H 3.903 0.030 2 128 14 14 GLY C C 173.632 0.300 1 129 14 14 GLY CA C 45.332 0.300 1 130 14 14 GLY N N 111.003 0.300 1 131 15 15 LYS H H 7.682 0.030 1 132 15 15 LYS HA H 4.062 0.030 1 133 15 15 LYS HB2 H 1.556 0.030 1 134 15 15 LYS HB3 H 1.556 0.030 1 135 15 15 LYS HG2 H 1.201 0.030 2 136 15 15 LYS HG3 H 0.857 0.030 2 137 15 15 LYS HD2 H 1.599 0.030 2 138 15 15 LYS HD3 H 1.508 0.030 2 139 15 15 LYS HE2 H 2.824 0.030 2 140 15 15 LYS HE3 H 2.581 0.030 2 141 15 15 LYS C C 177.038 0.300 1 142 15 15 LYS CA C 56.605 0.300 1 143 15 15 LYS CB C 32.077 0.300 1 144 15 15 LYS CG C 24.340 0.300 1 145 15 15 LYS CD C 29.154 0.300 1 146 15 15 LYS CE C 41.568 0.300 1 147 15 15 LYS N N 120.368 0.300 1 148 16 16 MET H H 9.091 0.030 1 149 16 16 MET HA H 4.407 0.030 1 150 16 16 MET HB2 H 1.414 0.030 2 151 16 16 MET HB3 H 1.583 0.030 2 152 16 16 MET HG2 H 2.111 0.030 2 153 16 16 MET HG3 H 2.204 0.030 2 154 16 16 MET HE H 1.288 0.030 1 155 16 16 MET C C 175.547 0.300 1 156 16 16 MET CA C 54.950 0.300 1 157 16 16 MET CB C 35.030 0.300 1 158 16 16 MET CG C 32.008 0.300 1 159 16 16 MET CE C 15.565 0.300 1 160 16 16 MET N N 125.085 0.300 1 161 17 17 SER H H 8.196 0.030 1 162 17 17 SER HA H 4.638 0.030 1 163 17 17 SER HB2 H 4.543 0.030 2 164 17 17 SER HB3 H 4.106 0.030 2 165 17 17 SER C C 174.571 0.300 1 166 17 17 SER CA C 57.206 0.300 1 167 17 17 SER CB C 65.687 0.300 1 168 17 17 SER N N 119.373 0.300 1 169 18 18 SER H H 9.344 0.030 1 170 18 18 SER HA H 4.379 0.030 1 171 18 18 SER HB2 H 4.119 0.030 2 172 18 18 SER HB3 H 4.166 0.030 2 173 18 18 SER C C 176.245 0.300 1 174 18 18 SER CA C 61.486 0.300 1 175 18 18 SER CB C 62.334 0.300 1 176 18 18 SER N N 116.538 0.300 1 177 19 19 TYR H H 7.944 0.030 1 178 19 19 TYR HA H 2.866 0.030 1 179 19 19 TYR HB2 H 2.435 0.030 2 180 19 19 TYR HB3 H 2.591 0.030 2 181 19 19 TYR HD1 H 5.877 0.030 1 182 19 19 TYR HD2 H 5.877 0.030 1 183 19 19 TYR HE1 H 6.456 0.030 1 184 19 19 TYR HE2 H 6.456 0.030 1 185 19 19 TYR C C 175.835 0.300 1 186 19 19 TYR CA C 60.294 0.300 1 187 19 19 TYR CB C 38.175 0.300 1 188 19 19 TYR CD1 C 132.665 0.300 1 189 19 19 TYR CD2 C 132.665 0.300 1 190 19 19 TYR CE1 C 117.770 0.300 1 191 19 19 TYR CE2 C 117.770 0.300 1 192 19 19 TYR N N 121.859 0.300 1 193 20 20 ALA H H 7.873 0.030 1 194 20 20 ALA HA H 3.689 0.030 1 195 20 20 ALA HB H 1.373 0.030 1 196 20 20 ALA C C 181.805 0.300 1 197 20 20 ALA CA C 55.155 0.300 1 198 20 20 ALA CB C 18.121 0.300 1 199 20 20 ALA N N 121.893 0.300 1 200 21 21 PHE H H 8.190 0.030 1 201 21 21 PHE HA H 4.175 0.030 1 202 21 21 PHE HB2 H 3.386 0.030 2 203 21 21 PHE HB3 H 3.636 0.030 2 204 21 21 PHE HD1 H 7.362 0.030 1 205 21 21 PHE HD2 H 7.362 0.030 1 206 21 21 PHE HE1 H 7.313 0.030 1 207 21 21 PHE HE2 H 7.313 0.030 1 208 21 21 PHE HZ H 7.110 0.030 1 209 21 21 PHE C C 179.013 0.300 1 210 21 21 PHE CA C 63.372 0.300 1 211 21 21 PHE CB C 40.002 0.300 1 212 21 21 PHE CD1 C 132.339 0.300 1 213 21 21 PHE CD2 C 132.339 0.300 1 214 21 21 PHE CE1 C 131.868 0.300 1 215 21 21 PHE CE2 C 131.868 0.300 1 216 21 21 PHE CZ C 129.457 0.300 1 217 21 21 PHE N N 117.407 0.300 1 218 22 22 PHE H H 8.132 0.030 1 219 22 22 PHE HA H 3.554 0.030 1 220 22 22 PHE HB2 H 2.360 0.030 2 221 22 22 PHE HB3 H 2.089 0.030 2 222 22 22 PHE HD1 H 6.431 0.030 1 223 22 22 PHE HD2 H 6.431 0.030 1 224 22 22 PHE HE1 H 7.493 0.030 1 225 22 22 PHE HE2 H 7.493 0.030 1 226 22 22 PHE HZ H 7.309 0.030 1 227 22 22 PHE C C 177.200 0.300 1 228 22 22 PHE CA C 61.420 0.300 1 229 22 22 PHE CB C 38.645 0.300 1 230 22 22 PHE CD1 C 132.344 0.300 1 231 22 22 PHE CD2 C 132.344 0.300 1 232 22 22 PHE CE1 C 131.318 0.300 1 233 22 22 PHE CE2 C 131.318 0.300 1 234 22 22 PHE CZ C 129.622 0.300 1 235 22 22 PHE N N 123.212 0.300 1 236 23 23 VAL H H 8.758 0.030 1 237 23 23 VAL HA H 2.851 0.030 1 238 23 23 VAL HB H 1.585 0.030 1 239 23 23 VAL HG1 H 0.700 0.030 2 240 23 23 VAL HG2 H 0.367 0.030 2 241 23 23 VAL C C 177.393 0.300 1 242 23 23 VAL CA C 67.040 0.300 1 243 23 23 VAL CB C 30.955 0.300 1 244 23 23 VAL CG1 C 21.344 0.300 2 245 23 23 VAL CG2 C 23.187 0.300 2 246 23 23 VAL N N 121.720 0.300 1 247 24 24 GLN H H 7.320 0.030 1 248 24 24 GLN HA H 3.923 0.030 1 249 24 24 GLN HB2 H 2.173 0.030 1 250 24 24 GLN HB3 H 2.173 0.030 1 251 24 24 GLN HG2 H 2.350 0.030 2 252 24 24 GLN HG3 H 2.409 0.030 2 253 24 24 GLN HE21 H 6.821 0.030 2 254 24 24 GLN HE22 H 7.661 0.030 2 255 24 24 GLN C C 178.500 0.300 1 256 24 24 GLN CA C 59.409 0.300 1 257 24 24 GLN CB C 28.493 0.300 1 258 24 24 GLN CG C 33.723 0.300 1 259 24 24 GLN N N 117.919 0.300 1 260 24 24 GLN NE2 N 111.687 0.300 1 261 25 25 THR H H 7.532 0.030 1 262 25 25 THR HA H 4.123 0.030 1 263 25 25 THR HB H 4.277 0.030 1 264 25 25 THR HG2 H 1.471 0.030 1 265 25 25 THR C C 175.708 0.300 1 266 25 25 THR CA C 66.349 0.300 1 267 25 25 THR CB C 69.088 0.300 1 268 25 25 THR CG2 C 21.761 0.300 1 269 25 25 THR N N 115.625 0.300 1 270 26 26 CYS H H 8.482 0.030 1 271 26 26 CYS HA H 3.991 0.030 1 272 26 26 CYS HB2 H 2.707 0.030 2 273 26 26 CYS HB3 H 2.754 0.030 2 274 26 26 CYS C C 177.319 0.300 1 275 26 26 CYS CA C 59.131 0.300 1 276 26 26 CYS CB C 44.206 0.300 1 277 26 26 CYS N N 123.281 0.300 1 278 27 27 ARG H H 8.677 0.030 1 279 27 27 ARG HA H 3.854 0.030 1 280 27 27 ARG HB2 H 1.823 0.030 1 281 27 27 ARG HB3 H 1.823 0.030 1 282 27 27 ARG HG2 H 1.581 0.030 2 283 27 27 ARG HG3 H 1.371 0.030 2 284 27 27 ARG HD2 H 2.981 0.030 1 285 27 27 ARG HD3 H 2.981 0.030 1 286 27 27 ARG HE H 7.134 0.030 1 287 27 27 ARG C C 178.296 0.300 1 288 27 27 ARG CA C 59.974 0.300 1 289 27 27 ARG CB C 30.329 0.300 1 290 27 27 ARG CG C 27.856 0.300 1 291 27 27 ARG CD C 43.581 0.300 1 292 27 27 ARG N N 120.770 0.300 1 293 27 27 ARG NE N 84.262 0.300 1 294 28 28 GLU H H 7.862 0.030 1 295 28 28 GLU HA H 4.017 0.030 1 296 28 28 GLU HB2 H 2.188 0.030 2 297 28 28 GLU HB3 H 2.133 0.030 2 298 28 28 GLU HG2 H 2.361 0.030 2 299 28 28 GLU HG3 H 2.439 0.030 2 300 28 28 GLU C C 179.183 0.300 1 301 28 28 GLU CA C 59.134 0.300 1 302 28 28 GLU CB C 29.463 0.300 1 303 28 28 GLU CG C 36.215 0.300 1 304 28 28 GLU N N 119.708 0.300 1 305 29 29 GLU H H 8.394 0.030 1 306 29 29 GLU HA H 4.010 0.030 1 307 29 29 GLU HB2 H 2.053 0.030 2 308 29 29 GLU HB3 H 2.169 0.030 2 309 29 29 GLU HG2 H 2.256 0.030 1 310 29 29 GLU HG3 H 2.256 0.030 1 311 29 29 GLU C C 178.988 0.300 1 312 29 29 GLU CA C 59.178 0.300 1 313 29 29 GLU CB C 29.603 0.300 1 314 29 29 GLU CG C 36.551 0.300 1 315 29 29 GLU N N 119.717 0.300 1 316 30 30 HIS H H 7.860 0.030 1 317 30 30 HIS HA H 4.210 0.030 1 318 30 30 HIS HB2 H 2.884 0.030 2 319 30 30 HIS HB3 H 3.020 0.030 2 320 30 30 HIS HD2 H 6.807 0.030 1 321 30 30 HIS HE1 H 7.711 0.030 1 322 30 30 HIS C C 177.238 0.300 1 323 30 30 HIS CA C 60.157 0.300 1 324 30 30 HIS CB C 30.335 0.300 1 325 30 30 HIS CD2 C 119.862 0.300 1 326 30 30 HIS CE1 C 138.055 0.300 1 327 30 30 HIS N N 118.847 0.300 1 328 31 31 LYS H H 7.983 0.030 1 329 31 31 LYS HA H 3.981 0.030 1 330 31 31 LYS HB2 H 1.909 0.030 2 331 31 31 LYS HB3 H 2.049 0.030 2 332 31 31 LYS HG3 H 1.537 0.030 2 333 31 31 LYS HD3 H 1.738 0.030 2 334 31 31 LYS HE3 H 2.974 0.030 2 335 31 31 LYS C C 178.176 0.300 1 336 31 31 LYS CA C 58.675 0.300 1 337 31 31 LYS CB C 32.574 0.300 1 338 31 31 LYS CG C 25.116 0.300 1 339 31 31 LYS CD C 29.401 0.300 1 340 31 31 LYS CE C 42.083 0.300 1 341 31 31 LYS N N 119.030 0.300 1 342 32 32 LYS H H 7.690 0.030 1 343 32 32 LYS HA H 4.019 0.030 1 344 32 32 LYS HB2 H 1.784 0.030 2 345 32 32 LYS HB3 H 1.876 0.030 2 346 32 32 LYS HG2 H 1.437 0.030 2 347 32 32 LYS HG3 H 1.572 0.030 2 348 32 32 LYS HE3 H 2.963 0.030 2 349 32 32 LYS C C 178.143 0.300 1 350 32 32 LYS CA C 58.443 0.300 1 351 32 32 LYS CB C 32.515 0.300 1 352 32 32 LYS CG C 25.300 0.300 1 353 32 32 LYS CD C 29.229 0.300 1 354 32 32 LYS CE C 42.168 0.300 1 355 32 32 LYS N N 117.384 0.300 1 356 33 33 LYS H H 7.501 0.030 1 357 33 33 LYS HA H 4.047 0.030 1 358 33 33 LYS HB2 H 1.463 0.030 2 359 33 33 LYS HB3 H 1.610 0.030 2 360 33 33 LYS HG2 H 1.198 0.030 2 361 33 33 LYS HG3 H 1.390 0.030 2 362 33 33 LYS HD2 H 1.707 0.030 2 363 33 33 LYS HD3 H 1.626 0.030 2 364 33 33 LYS HE2 H 2.963 0.030 1 365 33 33 LYS HE3 H 2.963 0.030 1 366 33 33 LYS C C 176.174 0.300 1 367 33 33 LYS CA C 57.194 0.300 1 368 33 33 LYS CB C 33.552 0.300 1 369 33 33 LYS CG C 25.359 0.300 1 370 33 33 LYS CD C 29.315 0.300 1 371 33 33 LYS CE C 42.083 0.300 1 372 33 33 LYS N N 116.918 0.300 1 373 34 34 HIS H H 7.847 0.030 1 374 34 34 HIS HA H 5.017 0.030 1 375 34 34 HIS HB2 H 2.841 0.030 2 376 34 34 HIS HB3 H 3.019 0.030 2 377 34 34 HIS HD2 H 6.857 0.030 1 378 34 34 HIS HE1 H 8.374 0.030 1 379 34 34 HIS C C 172.373 0.300 1 380 34 34 HIS CA C 52.803 0.300 1 381 34 34 HIS CB C 28.938 0.300 1 382 34 34 HIS CD2 C 121.433 0.300 1 383 34 34 HIS CE1 C 136.888 0.300 1 384 34 34 HIS N N 116.402 0.300 1 385 35 35 PRO HA H 4.511 0.030 1 386 35 35 PRO HB2 H 2.331 0.030 2 387 35 35 PRO HB3 H 2.006 0.030 2 388 35 35 PRO HG2 H 1.964 0.030 1 389 35 35 PRO HG3 H 1.964 0.030 1 390 35 35 PRO HD2 H 3.406 0.030 2 391 35 35 PRO HD3 H 3.574 0.030 2 392 35 35 PRO C C 177.264 0.300 1 393 35 35 PRO CA C 64.609 0.300 1 394 35 35 PRO CB C 32.256 0.300 1 395 35 35 PRO CG C 27.269 0.300 1 396 35 35 PRO CD C 50.242 0.300 1 397 36 36 ASP H H 8.555 0.030 1 398 36 36 ASP HA H 4.650 0.030 1 399 36 36 ASP HB2 H 2.727 0.030 2 400 36 36 ASP HB3 H 2.768 0.030 2 401 36 36 ASP C C 176.000 0.300 1 402 36 36 ASP CA C 54.006 0.300 1 403 36 36 ASP CB C 40.916 0.300 1 404 36 36 ASP N N 117.518 0.300 1 405 37 37 ALA H H 7.897 0.030 1 406 37 37 ALA HA H 4.392 0.030 1 407 37 37 ALA HB H 1.467 0.030 1 408 37 37 ALA C C 177.751 0.300 1 409 37 37 ALA CA C 52.579 0.300 1 410 37 37 ALA CB C 19.734 0.300 1 411 37 37 ALA N N 123.313 0.300 1 412 38 38 SER H H 8.486 0.030 1 413 38 38 SER HA H 4.428 0.030 1 414 38 38 SER HB2 H 3.874 0.030 2 415 38 38 SER HB3 H 3.919 0.030 2 416 38 38 SER C C 174.946 0.300 1 417 38 38 SER CA C 58.662 0.300 1 418 38 38 SER CB C 63.484 0.300 1 419 38 38 SER N N 115.769 0.300 1 420 39 39 VAL H H 8.071 0.030 1 421 39 39 VAL HA H 4.098 0.030 1 422 39 39 VAL HB H 1.975 0.030 1 423 39 39 VAL HG1 H 0.843 0.030 2 424 39 39 VAL HG2 H 0.771 0.030 2 425 39 39 VAL C C 175.550 0.300 1 426 39 39 VAL CA C 62.122 0.300 1 427 39 39 VAL CB C 32.770 0.300 1 428 39 39 VAL CG1 C 20.576 0.300 2 429 39 39 VAL CG2 C 21.163 0.300 2 430 39 39 VAL N N 121.347 0.300 1 431 40 40 ASN H H 8.470 0.030 1 432 40 40 ASN HA H 4.753 0.030 1 433 40 40 ASN HB2 H 2.768 0.030 2 434 40 40 ASN HB3 H 2.872 0.030 2 435 40 40 ASN HD21 H 7.021 0.030 2 436 40 40 ASN HD22 H 7.697 0.030 2 437 40 40 ASN C C 175.483 0.300 1 438 40 40 ASN CA C 52.854 0.300 1 439 40 40 ASN CB C 38.763 0.300 1 440 40 40 ASN N N 122.866 0.300 1 441 40 40 ASN ND2 N 113.313 0.300 1 442 41 41 PHE H H 8.598 0.030 1 443 41 41 PHE HA H 4.158 0.030 1 444 41 41 PHE HB2 H 3.084 0.030 2 445 41 41 PHE HB3 H 3.163 0.030 2 446 41 41 PHE HD1 H 7.173 0.030 1 447 41 41 PHE HD2 H 7.173 0.030 1 448 41 41 PHE HE1 H 7.293 0.030 1 449 41 41 PHE HE2 H 7.293 0.030 1 450 41 41 PHE HZ H 7.264 0.030 1 451 41 41 PHE C C 177.161 0.300 1 452 41 41 PHE CA C 60.178 0.300 1 453 41 41 PHE CB C 39.118 0.300 1 454 41 41 PHE CD1 C 131.624 0.300 1 455 41 41 PHE CD2 C 131.624 0.300 1 456 41 41 PHE CE1 C 131.481 0.300 1 457 41 41 PHE CE2 C 131.481 0.300 1 458 41 41 PHE CZ C 129.931 0.300 1 459 41 41 PHE N N 123.436 0.300 1 460 42 42 SER H H 8.539 0.030 1 461 42 42 SER HA H 4.156 0.030 1 462 42 42 SER HB2 H 3.920 0.030 1 463 42 42 SER HB3 H 3.920 0.030 1 464 42 42 SER C C 176.198 0.300 1 465 42 42 SER CA C 60.846 0.300 1 466 42 42 SER CB C 62.791 0.300 1 467 42 42 SER N N 116.437 0.300 1 468 43 43 GLU H H 7.995 0.030 1 469 43 43 GLU HA H 4.106 0.030 1 470 43 43 GLU HB2 H 1.980 0.030 1 471 43 43 GLU HB3 H 1.980 0.030 1 472 43 43 GLU HG2 H 2.238 0.030 2 473 43 43 GLU HG3 H 2.156 0.030 2 474 43 43 GLU C C 177.945 0.300 1 475 43 43 GLU CA C 58.260 0.300 1 476 43 43 GLU CB C 29.702 0.300 1 477 43 43 GLU CG C 36.289 0.300 1 478 43 43 GLU N N 121.700 0.300 1 479 44 44 PHE H H 7.912 0.030 1 480 44 44 PHE HA H 4.277 0.030 1 481 44 44 PHE HB2 H 2.781 0.030 2 482 44 44 PHE HB3 H 2.955 0.030 2 483 44 44 PHE HD1 H 6.964 0.030 1 484 44 44 PHE HD2 H 6.964 0.030 1 485 44 44 PHE HE1 H 7.175 0.030 1 486 44 44 PHE HE2 H 7.175 0.030 1 487 44 44 PHE HZ H 7.179 0.030 1 488 44 44 PHE C C 176.889 0.300 1 489 44 44 PHE CA C 59.658 0.300 1 490 44 44 PHE CB C 38.804 0.300 1 491 44 44 PHE CD1 C 131.509 0.300 1 492 44 44 PHE CD2 C 131.509 0.300 1 493 44 44 PHE CE1 C 131.584 0.300 1 494 44 44 PHE CE2 C 131.584 0.300 1 495 44 44 PHE CZ C 129.758 0.300 1 496 44 44 PHE N N 118.625 0.300 1 497 45 45 SER H H 8.005 0.030 1 498 45 45 SER HA H 3.765 0.030 1 499 45 45 SER HB2 H 3.575 0.030 2 500 45 45 SER HB3 H 3.709 0.030 2 501 45 45 SER C C 176.395 0.300 1 502 45 45 SER CA C 61.498 0.300 1 503 45 45 SER CB C 62.528 0.300 1 504 45 45 SER N N 116.128 0.300 1 505 46 46 LYS H H 7.879 0.030 1 506 46 46 LYS HA H 4.150 0.030 1 507 46 46 LYS HB2 H 1.795 0.030 2 508 46 46 LYS HB3 H 1.878 0.030 2 509 46 46 LYS HG3 H 1.437 0.030 2 510 46 46 LYS HD2 H 1.707 0.030 1 511 46 46 LYS HD3 H 1.707 0.030 1 512 46 46 LYS HE3 H 2.986 0.030 2 513 46 46 LYS C C 178.631 0.300 1 514 46 46 LYS CA C 59.049 0.300 1 515 46 46 LYS CB C 32.400 0.300 1 516 46 46 LYS CG C 25.116 0.300 1 517 46 46 LYS CD C 29.177 0.300 1 518 46 46 LYS CE C 42.101 0.300 1 519 46 46 LYS N N 122.922 0.300 1 520 47 47 LYS H H 7.946 0.030 1 521 47 47 LYS HA H 4.134 0.030 1 522 47 47 LYS HB2 H 1.782 0.030 2 523 47 47 LYS HB3 H 1.877 0.030 2 524 47 47 LYS HD2 H 1.696 0.030 1 525 47 47 LYS HD3 H 1.696 0.030 1 526 47 47 LYS HE3 H 2.980 0.030 2 527 47 47 LYS C C 180.044 0.300 1 528 47 47 LYS CA C 59.085 0.300 1 529 47 47 LYS CB C 32.036 0.300 1 530 47 47 LYS CG C 25.133 0.300 1 531 47 47 LYS CD C 29.058 0.300 1 532 47 47 LYS CE C 42.083 0.300 1 533 47 47 LYS N N 119.310 0.300 1 534 48 48 CYS H H 8.201 0.030 1 535 48 48 CYS HA H 4.547 0.030 1 536 48 48 CYS HB2 H 2.996 0.030 2 537 48 48 CYS HB3 H 3.163 0.030 2 538 48 48 CYS C C 176.439 0.300 1 539 48 48 CYS CA C 58.591 0.300 1 540 48 48 CYS CB C 39.928 0.300 1 541 48 48 CYS N N 118.032 0.300 1 542 49 49 SER H H 8.397 0.030 1 543 49 49 SER HA H 4.106 0.030 1 544 49 49 SER HB2 H 4.106 0.030 2 545 49 49 SER HB3 H 4.415 0.030 2 546 49 49 SER C C 177.401 0.300 1 547 49 49 SER CA C 62.551 0.300 1 548 49 49 SER CB C 62.560 0.300 1 549 49 49 SER N N 116.883 0.300 1 550 50 50 GLU H H 8.156 0.030 1 551 50 50 GLU HA H 4.140 0.030 1 552 50 50 GLU HB2 H 2.162 0.030 2 553 50 50 GLU HB3 H 2.217 0.030 2 554 50 50 GLU HG2 H 2.382 0.030 2 555 50 50 GLU HG3 H 2.476 0.030 2 556 50 50 GLU C C 179.258 0.300 1 557 50 50 GLU CA C 59.075 0.300 1 558 50 50 GLU CB C 29.490 0.300 1 559 50 50 GLU CG C 36.470 0.300 1 560 50 50 GLU N N 121.350 0.300 1 561 51 51 ARG H H 8.009 0.030 1 562 51 51 ARG HA H 4.177 0.030 1 563 51 51 ARG HB2 H 2.295 0.030 2 564 51 51 ARG HB3 H 2.331 0.030 2 565 51 51 ARG HG2 H 1.918 0.030 2 566 51 51 ARG HG3 H 1.991 0.030 2 567 51 51 ARG HD2 H 3.369 0.030 2 568 51 51 ARG HD3 H 3.477 0.030 2 569 51 51 ARG HE H 7.511 0.030 1 570 51 51 ARG C C 178.673 0.300 1 571 51 51 ARG CA C 58.990 0.300 1 572 51 51 ARG CB C 30.446 0.300 1 573 51 51 ARG CG C 27.563 0.300 1 574 51 51 ARG CD C 44.040 0.300 1 575 51 51 ARG N N 120.202 0.300 1 576 51 51 ARG NE N 84.674 0.300 1 577 52 52 TRP H H 8.170 0.030 1 578 52 52 TRP HA H 4.301 0.030 1 579 52 52 TRP HB2 H 3.367 0.030 2 580 52 52 TRP HB3 H 3.442 0.030 2 581 52 52 TRP HD1 H 7.050 0.030 1 582 52 52 TRP HE1 H 10.142 0.030 1 583 52 52 TRP HE3 H 6.337 0.030 1 584 52 52 TRP HZ2 H 7.606 0.030 1 585 52 52 TRP HZ3 H 6.602 0.030 1 586 52 52 TRP HH2 H 7.154 0.030 1 587 52 52 TRP C C 177.931 0.300 1 588 52 52 TRP CA C 59.641 0.300 1 589 52 52 TRP CB C 30.335 0.300 1 590 52 52 TRP CD1 C 127.717 0.300 1 591 52 52 TRP CE3 C 121.924 0.300 1 592 52 52 TRP CZ2 C 114.359 0.300 1 593 52 52 TRP CZ3 C 121.895 0.300 1 594 52 52 TRP CH2 C 124.128 0.300 1 595 52 52 TRP N N 119.976 0.300 1 596 52 52 TRP NE1 N 128.329 0.300 1 597 53 53 LYS H H 7.655 0.030 1 598 53 53 LYS HA H 4.003 0.030 1 599 53 53 LYS HB2 H 2.021 0.030 1 600 53 53 LYS HB3 H 2.021 0.030 1 601 53 53 LYS HG2 H 1.750 0.030 2 602 53 53 LYS HG3 H 1.542 0.030 2 603 53 53 LYS HD2 H 1.753 0.030 1 604 53 53 LYS HD3 H 1.753 0.030 1 605 53 53 LYS HE2 H 3.011 0.030 2 606 53 53 LYS C C 178.232 0.300 1 607 53 53 LYS CA C 58.670 0.300 1 608 53 53 LYS CB C 33.000 0.300 1 609 53 53 LYS CG C 25.487 0.300 1 610 53 53 LYS CD C 29.744 0.300 1 611 53 53 LYS CE C 42.106 0.300 1 612 53 53 LYS N N 114.806 0.300 1 613 54 54 THR H H 7.449 0.030 1 614 54 54 THR HA H 4.403 0.030 1 615 54 54 THR HB H 4.492 0.030 1 616 54 54 THR HG2 H 1.254 0.030 1 617 54 54 THR C C 174.868 0.300 1 618 54 54 THR CA C 61.270 0.300 1 619 54 54 THR CB C 69.631 0.300 1 620 54 54 THR CG2 C 21.741 0.300 1 621 54 54 THR N N 106.393 0.300 1 622 55 55 MET H H 7.157 0.030 1 623 55 55 MET HA H 4.217 0.030 1 624 55 55 MET HB2 H 1.722 0.030 2 625 55 55 MET HB3 H 1.823 0.030 2 626 55 55 MET HG2 H 2.559 0.030 1 627 55 55 MET HG3 H 2.559 0.030 1 628 55 55 MET HE H 1.880 0.030 1 629 55 55 MET C C 175.972 0.300 1 630 55 55 MET CA C 56.666 0.300 1 631 55 55 MET CB C 35.006 0.300 1 632 55 55 MET CG C 31.642 0.300 1 633 55 55 MET CE C 16.640 0.300 1 634 55 55 MET N N 124.071 0.300 1 635 56 56 SER H H 9.038 0.030 1 636 56 56 SER HA H 4.372 0.030 1 637 56 56 SER HB2 H 4.089 0.030 2 638 56 56 SER HB3 H 4.380 0.030 2 639 56 56 SER C C 174.565 0.300 1 640 56 56 SER CA C 57.266 0.300 1 641 56 56 SER CB C 65.418 0.300 1 642 56 56 SER N N 120.238 0.300 1 643 57 57 ALA H H 8.887 0.030 1 644 57 57 ALA HA H 3.949 0.030 1 645 57 57 ALA HB H 1.455 0.030 1 646 57 57 ALA C C 181.312 0.300 1 647 57 57 ALA CA C 55.546 0.300 1 648 57 57 ALA CB C 17.894 0.300 1 649 57 57 ALA N N 123.582 0.300 1 650 58 58 LYS H H 8.311 0.030 1 651 58 58 LYS HA H 4.073 0.030 1 652 58 58 LYS HB2 H 1.760 0.030 2 653 58 58 LYS HB3 H 1.893 0.030 2 654 58 58 LYS HG2 H 1.499 0.030 1 655 58 58 LYS HG3 H 1.499 0.030 1 656 58 58 LYS HD2 H 1.691 0.030 1 657 58 58 LYS HD3 H 1.691 0.030 1 658 58 58 LYS HE3 H 3.007 0.030 2 659 58 58 LYS C C 179.696 0.300 1 660 58 58 LYS CA C 59.359 0.300 1 661 58 58 LYS CB C 32.657 0.300 1 662 58 58 LYS CG C 25.116 0.300 1 663 58 58 LYS CD C 29.173 0.300 1 664 58 58 LYS CE C 42.083 0.300 1 665 58 58 LYS N N 118.261 0.300 1 666 59 59 GLU H H 7.704 0.030 1 667 59 59 GLU HA H 4.119 0.030 1 668 59 59 GLU HB2 H 2.166 0.030 2 669 59 59 GLU HB3 H 2.238 0.030 2 670 59 59 GLU HG2 H 2.415 0.030 1 671 59 59 GLU HG3 H 2.415 0.030 1 672 59 59 GLU C C 178.851 0.300 1 673 59 59 GLU CA C 59.048 0.300 1 674 59 59 GLU CB C 30.176 0.300 1 675 59 59 GLU CG C 37.600 0.300 1 676 59 59 GLU N N 120.620 0.300 1 677 60 60 LYS H H 8.241 0.030 1 678 60 60 LYS HA H 4.233 0.030 1 679 60 60 LYS HB2 H 1.611 0.030 2 680 60 60 LYS HB3 H 1.810 0.030 2 681 60 60 LYS HG2 H 1.103 0.030 2 682 60 60 LYS HG3 H 0.273 0.030 2 683 60 60 LYS HD2 H 0.936 0.030 2 684 60 60 LYS HD3 H 0.895 0.030 2 685 60 60 LYS HE2 H 1.264 0.030 2 686 60 60 LYS HE3 H 1.946 0.030 2 687 60 60 LYS C C 179.056 0.300 1 688 60 60 LYS CA C 59.789 0.300 1 689 60 60 LYS CB C 33.116 0.300 1 690 60 60 LYS CG C 26.394 0.300 1 691 60 60 LYS CD C 29.271 0.300 1 692 60 60 LYS CE C 41.925 0.300 1 693 60 60 LYS N N 117.468 0.300 1 694 61 61 GLY H H 7.919 0.030 1 695 61 61 GLY HA2 H 3.900 0.030 2 696 61 61 GLY HA3 H 4.061 0.030 2 697 61 61 GLY C C 175.315 0.300 1 698 61 61 GLY CA C 47.912 0.300 1 699 61 61 GLY N N 107.157 0.300 1 700 62 62 LYS H H 7.896 0.030 1 701 62 62 LYS HA H 4.093 0.030 1 702 62 62 LYS HB2 H 1.402 0.030 2 703 62 62 LYS HB3 H 1.682 0.030 2 704 62 62 LYS HG2 H 0.861 0.030 2 705 62 62 LYS HG3 H 0.891 0.030 2 706 62 62 LYS HD2 H 1.499 0.030 1 707 62 62 LYS HD3 H 1.499 0.030 1 708 62 62 LYS HE2 H 2.805 0.030 1 709 62 62 LYS HE3 H 2.805 0.030 1 710 62 62 LYS C C 178.751 0.300 1 711 62 62 LYS CA C 59.085 0.300 1 712 62 62 LYS CB C 31.699 0.300 1 713 62 62 LYS CG C 23.778 0.300 1 714 62 62 LYS CD C 29.098 0.300 1 715 62 62 LYS CE C 41.814 0.300 1 716 62 62 LYS N N 119.563 0.300 1 717 63 63 PHE H H 7.379 0.030 1 718 63 63 PHE HA H 4.451 0.030 1 719 63 63 PHE HB2 H 4.085 0.030 2 720 63 63 PHE HB3 H 3.417 0.030 2 721 63 63 PHE HD1 H 7.650 0.030 1 722 63 63 PHE HD2 H 7.650 0.030 1 723 63 63 PHE HE1 H 7.697 0.030 1 724 63 63 PHE HE2 H 7.697 0.030 1 725 63 63 PHE HZ H 7.793 0.030 1 726 63 63 PHE C C 178.545 0.300 1 727 63 63 PHE CA C 61.083 0.300 1 728 63 63 PHE CB C 38.829 0.300 1 729 63 63 PHE CD1 C 132.262 0.300 1 730 63 63 PHE CD2 C 132.262 0.300 1 731 63 63 PHE CE1 C 132.277 0.300 1 732 63 63 PHE CE2 C 132.277 0.300 1 733 63 63 PHE CZ C 130.718 0.300 1 734 63 63 PHE N N 119.990 0.300 1 735 64 64 GLU H H 8.458 0.030 1 736 64 64 GLU HA H 4.454 0.030 1 737 64 64 GLU HB2 H 2.266 0.030 2 738 64 64 GLU HB3 H 2.375 0.030 2 739 64 64 GLU HG2 H 2.560 0.030 2 740 64 64 GLU HG3 H 2.596 0.030 2 741 64 64 GLU C C 180.289 0.300 1 742 64 64 GLU CA C 59.285 0.300 1 743 64 64 GLU CB C 28.841 0.300 1 744 64 64 GLU CG C 36.002 0.300 1 745 64 64 GLU N N 122.268 0.300 1 746 65 65 ASP H H 8.649 0.030 1 747 65 65 ASP HA H 4.486 0.030 1 748 65 65 ASP HB2 H 2.615 0.030 2 749 65 65 ASP HB3 H 2.790 0.030 2 750 65 65 ASP C C 179.792 0.300 1 751 65 65 ASP CA C 57.760 0.300 1 752 65 65 ASP CB C 39.559 0.300 1 753 65 65 ASP N N 121.435 0.300 1 754 66 66 MET H H 7.422 0.030 1 755 66 66 MET HA H 3.823 0.030 1 756 66 66 MET HB2 H 0.515 0.030 2 757 66 66 MET HB3 H 1.689 0.030 2 758 66 66 MET HG2 H 2.202 0.030 2 759 66 66 MET HG3 H 2.638 0.030 2 760 66 66 MET HE H 1.869 0.030 1 761 66 66 MET C C 178.769 0.300 1 762 66 66 MET CA C 59.410 0.300 1 763 66 66 MET CB C 31.629 0.300 1 764 66 66 MET CG C 32.212 0.300 1 765 66 66 MET CE C 17.769 0.300 1 766 66 66 MET N N 121.057 0.300 1 767 67 67 ALA H H 8.036 0.030 1 768 67 67 ALA HA H 4.432 0.030 1 769 67 67 ALA HB H 1.805 0.030 1 770 67 67 ALA C C 180.663 0.300 1 771 67 67 ALA CA C 55.600 0.300 1 772 67 67 ALA CB C 18.617 0.300 1 773 67 67 ALA N N 123.573 0.300 1 774 68 68 LYS H H 8.605 0.030 1 775 68 68 LYS HA H 4.157 0.030 1 776 68 68 LYS HB2 H 2.046 0.030 1 777 68 68 LYS HB3 H 2.046 0.030 1 778 68 68 LYS HG2 H 1.515 0.030 2 779 68 68 LYS HG3 H 1.727 0.030 2 780 68 68 LYS HD2 H 1.768 0.030 1 781 68 68 LYS HD3 H 1.768 0.030 1 782 68 68 LYS HE3 H 3.040 0.030 2 783 68 68 LYS C C 179.933 0.300 1 784 68 68 LYS CA C 60.194 0.300 1 785 68 68 LYS CB C 32.599 0.300 1 786 68 68 LYS CG C 25.432 0.300 1 787 68 68 LYS CD C 30.097 0.300 1 788 68 68 LYS CE C 42.168 0.300 1 789 68 68 LYS N N 122.557 0.300 1 790 69 69 ALA H H 7.977 0.030 1 791 69 69 ALA HA H 4.350 0.030 1 792 69 69 ALA HB H 1.556 0.030 1 793 69 69 ALA C C 180.835 0.300 1 794 69 69 ALA CA C 54.822 0.300 1 795 69 69 ALA CB C 17.756 0.300 1 796 69 69 ALA N N 122.940 0.300 1 797 70 70 ASP H H 8.401 0.030 1 798 70 70 ASP HA H 4.964 0.030 1 799 70 70 ASP HB2 H 3.120 0.030 1 800 70 70 ASP HB3 H 3.120 0.030 1 801 70 70 ASP C C 177.722 0.300 1 802 70 70 ASP CA C 57.522 0.300 1 803 70 70 ASP CB C 42.745 0.300 1 804 70 70 ASP N N 120.661 0.300 1 805 71 71 LYS H H 8.259 0.030 1 806 71 71 LYS HA H 4.061 0.030 1 807 71 71 LYS HB2 H 1.996 0.030 2 808 71 71 LYS HB3 H 2.155 0.030 2 809 71 71 LYS HG2 H 1.511 0.030 1 810 71 71 LYS HG3 H 1.511 0.030 1 811 71 71 LYS HD2 H 1.830 0.030 1 812 71 71 LYS HD3 H 1.830 0.030 1 813 71 71 LYS C C 177.798 0.300 1 814 71 71 LYS CA C 59.591 0.300 1 815 71 71 LYS CB C 32.486 0.300 1 816 71 71 LYS CG C 25.150 0.300 1 817 71 71 LYS CD C 30.086 0.300 1 818 71 71 LYS CE C 42.254 0.300 1 819 71 71 LYS N N 120.897 0.300 1 820 72 72 ALA H H 7.482 0.030 1 821 72 72 ALA HA H 4.300 0.030 1 822 72 72 ALA HB H 1.592 0.030 1 823 72 72 ALA C C 180.415 0.300 1 824 72 72 ALA CA C 54.943 0.300 1 825 72 72 ALA CB C 17.794 0.300 1 826 72 72 ALA N N 120.915 0.300 1 827 73 73 ARG H H 7.997 0.030 1 828 73 73 ARG HA H 4.023 0.030 1 829 73 73 ARG HB2 H 2.083 0.030 2 830 73 73 ARG HB3 H 2.535 0.030 2 831 73 73 ARG HG2 H 1.793 0.030 2 832 73 73 ARG HG3 H 1.991 0.030 2 833 73 73 ARG HD2 H 3.198 0.030 2 834 73 73 ARG HD3 H 3.121 0.030 2 835 73 73 ARG HE H 7.567 0.030 1 836 73 73 ARG C C 178.095 0.300 1 837 73 73 ARG CA C 59.374 0.300 1 838 73 73 ARG CB C 27.478 0.300 1 839 73 73 ARG CG C 25.191 0.300 1 840 73 73 ARG CD C 42.192 0.300 1 841 73 73 ARG N N 121.133 0.300 1 842 73 73 ARG NE N 83.429 0.300 1 843 74 74 TYR H H 8.611 0.030 1 844 74 74 TYR HA H 3.973 0.030 1 845 74 74 TYR HB2 H 3.093 0.030 2 846 74 74 TYR HB3 H 3.189 0.030 2 847 74 74 TYR HD1 H 7.222 0.030 1 848 74 74 TYR HD2 H 7.222 0.030 1 849 74 74 TYR HE1 H 6.826 0.030 1 850 74 74 TYR HE2 H 6.826 0.030 1 851 74 74 TYR C C 176.681 0.300 1 852 74 74 TYR CA C 62.518 0.300 1 853 74 74 TYR CB C 39.210 0.300 1 854 74 74 TYR CD1 C 133.527 0.300 1 855 74 74 TYR CD2 C 133.527 0.300 1 856 74 74 TYR CE1 C 118.342 0.300 1 857 74 74 TYR CE2 C 118.342 0.300 1 858 74 74 TYR N N 122.065 0.300 1 859 75 75 GLU H H 8.482 0.030 1 860 75 75 GLU HA H 3.789 0.030 1 861 75 75 GLU HB2 H 2.050 0.030 2 862 75 75 GLU HB3 H 2.166 0.030 2 863 75 75 GLU HG2 H 2.444 0.030 2 864 75 75 GLU HG3 H 2.775 0.030 2 865 75 75 GLU C C 179.550 0.300 1 866 75 75 GLU CA C 59.442 0.300 1 867 75 75 GLU CB C 29.458 0.300 1 868 75 75 GLU CG C 37.137 0.300 1 869 75 75 GLU N N 117.066 0.300 1 870 76 76 ARG H H 8.058 0.030 1 871 76 76 ARG HA H 4.120 0.030 1 872 76 76 ARG HB2 H 2.033 0.030 2 873 76 76 ARG HB3 H 2.165 0.030 2 874 76 76 ARG HG2 H 1.645 0.030 2 875 76 76 ARG HG3 H 1.777 0.030 2 876 76 76 ARG HD2 H 3.304 0.030 1 877 76 76 ARG HD3 H 3.304 0.030 1 878 76 76 ARG HE H 7.392 0.030 1 879 76 76 ARG C C 179.630 0.300 1 880 76 76 ARG CA C 59.188 0.300 1 881 76 76 ARG CB C 30.017 0.300 1 882 76 76 ARG CG C 27.444 0.300 1 883 76 76 ARG CD C 43.495 0.300 1 884 76 76 ARG N N 119.625 0.300 1 885 76 76 ARG NE N 83.808 0.300 1 886 77 77 GLU H H 8.511 0.030 1 887 77 77 GLU HA H 4.019 0.030 1 888 77 77 GLU HB2 H 1.876 0.030 2 889 77 77 GLU HB3 H 2.034 0.030 2 890 77 77 GLU HG2 H 2.186 0.030 2 891 77 77 GLU HG3 H 2.675 0.030 2 892 77 77 GLU C C 179.861 0.300 1 893 77 77 GLU CA C 59.238 0.300 1 894 77 77 GLU CB C 29.661 0.300 1 895 77 77 GLU CG C 37.645 0.300 1 896 77 77 GLU N N 119.978 0.300 1 897 78 78 MET H H 8.488 0.030 1 898 78 78 MET HA H 4.464 0.030 1 899 78 78 MET HB2 H 1.883 0.030 1 900 78 78 MET HB3 H 1.883 0.030 1 901 78 78 MET HG2 H 2.390 0.030 1 902 78 78 MET HG3 H 2.390 0.030 1 903 78 78 MET HE H 2.046 0.030 1 904 78 78 MET C C 178.767 0.300 1 905 78 78 MET CA C 55.827 0.300 1 906 78 78 MET CB C 30.352 0.300 1 907 78 78 MET CG C 32.176 0.300 1 908 78 78 MET CE C 16.194 0.300 1 909 78 78 MET N N 117.459 0.300 1 910 79 79 LYS H H 7.534 0.030 1 911 79 79 LYS HA H 4.196 0.030 1 912 79 79 LYS HB2 H 2.009 0.030 1 913 79 79 LYS HB3 H 2.009 0.030 1 914 79 79 LYS HG2 H 1.558 0.030 1 915 79 79 LYS HG3 H 1.558 0.030 1 916 79 79 LYS HD2 H 1.710 0.030 1 917 79 79 LYS HD3 H 1.710 0.030 1 918 79 79 LYS HE2 H 3.023 0.030 1 919 79 79 LYS HE3 H 3.023 0.030 1 920 79 79 LYS C C 178.026 0.300 1 921 79 79 LYS CA C 58.835 0.300 1 922 79 79 LYS CB C 32.804 0.300 1 923 79 79 LYS CG C 25.399 0.300 1 924 79 79 LYS CD C 29.286 0.300 1 925 79 79 LYS CE C 42.328 0.300 1 926 79 79 LYS N N 118.980 0.300 1 927 80 80 THR H H 7.325 0.030 1 928 80 80 THR HA H 4.442 0.030 1 929 80 80 THR HB H 4.473 0.030 1 930 80 80 THR HG2 H 1.218 0.030 1 931 80 80 THR C C 174.041 0.300 1 932 80 80 THR CA C 61.183 0.300 1 933 80 80 THR CB C 68.978 0.300 1 934 80 80 THR CG2 C 21.771 0.300 1 935 80 80 THR N N 106.730 0.300 1 936 81 81 TYR H H 7.483 0.030 1 937 81 81 TYR HA H 4.551 0.030 1 938 81 81 TYR HB2 H 2.955 0.030 2 939 81 81 TYR HB3 H 3.095 0.030 2 940 81 81 TYR HD1 H 7.100 0.030 1 941 81 81 TYR HD2 H 7.100 0.030 1 942 81 81 TYR HE1 H 6.755 0.030 1 943 81 81 TYR HE2 H 6.755 0.030 1 944 81 81 TYR C C 174.416 0.300 1 945 81 81 TYR CA C 58.468 0.300 1 946 81 81 TYR CB C 39.225 0.300 1 947 81 81 TYR CD1 C 133.381 0.300 1 948 81 81 TYR CD2 C 133.381 0.300 1 949 81 81 TYR CE1 C 117.688 0.300 1 950 81 81 TYR CE2 C 117.688 0.300 1 951 81 81 TYR N N 123.927 0.300 1 952 82 82 ILE H H 7.858 0.030 1 953 82 82 ILE HA H 4.289 0.030 1 954 82 82 ILE HB H 1.666 0.030 1 955 82 82 ILE HG12 H 1.035 0.030 2 956 82 82 ILE HG13 H 1.452 0.030 2 957 82 82 ILE HG2 H 0.809 0.030 1 958 82 82 ILE HD1 H 0.807 0.030 1 959 82 82 ILE C C 172.785 0.300 1 960 82 82 ILE CA C 57.383 0.300 1 961 82 82 ILE CB C 39.084 0.300 1 962 82 82 ILE CG1 C 26.746 0.300 1 963 82 82 ILE CG2 C 16.968 0.300 1 964 82 82 ILE CD1 C 12.599 0.300 1 965 82 82 ILE N N 129.884 0.300 1 966 83 83 PRO HA H 4.412 0.030 1 967 83 83 PRO HB2 H 2.355 0.030 2 968 83 83 PRO HB3 H 1.894 0.030 2 969 83 83 PRO HG2 H 1.988 0.030 1 970 83 83 PRO HG3 H 1.988 0.030 1 971 83 83 PRO HD2 H 3.500 0.030 2 972 83 83 PRO HD3 H 3.578 0.030 2 973 83 83 PRO CA C 61.050 0.300 1 974 83 83 PRO CB C 30.959 0.300 1 975 83 83 PRO CG C 27.233 0.300 1 976 83 83 PRO CD C 50.716 0.300 1 977 84 84 PRO HA H 4.416 0.030 1 978 84 84 PRO HB2 H 2.319 0.030 2 979 84 84 PRO HB3 H 1.897 0.030 2 980 84 84 PRO HG2 H 2.052 0.030 1 981 84 84 PRO HG3 H 2.052 0.030 1 982 84 84 PRO HD2 H 3.648 0.030 2 983 84 84 PRO HD3 H 3.900 0.030 2 984 84 84 PRO C C 176.887 0.300 1 985 84 84 PRO CA C 62.727 0.300 1 986 84 84 PRO CB C 32.230 0.300 1 987 84 84 PRO CG C 27.687 0.300 1 988 84 84 PRO CD C 50.651 0.300 1 989 85 85 LYS H H 8.450 0.030 1 990 85 85 LYS HA H 4.270 0.030 1 991 85 85 LYS HB2 H 1.827 0.030 1 992 85 85 LYS HB3 H 1.827 0.030 1 993 85 85 LYS HG3 H 1.445 0.030 2 994 85 85 LYS C C 177.248 0.300 1 995 85 85 LYS CA C 56.716 0.300 1 996 85 85 LYS CB C 33.086 0.300 1 997 85 85 LYS CG C 25.083 0.300 1 998 85 85 LYS CD C 29.146 0.300 1 999 85 85 LYS CE C 42.154 0.300 1 1000 85 85 LYS N N 121.989 0.300 1 1001 86 86 GLY H H 8.506 0.030 1 1002 86 86 GLY HA2 H 3.967 0.030 1 1003 86 86 GLY HA3 H 3.967 0.030 1 1004 86 86 GLY C C 173.215 0.300 1 1005 86 86 GLY CA C 45.249 0.300 1 1006 86 86 GLY N N 111.200 0.300 1 1007 87 87 GLU H H 7.929 0.030 1 1008 87 87 GLU HA H 4.173 0.030 1 1009 87 87 GLU HB2 H 1.888 0.030 2 1010 87 87 GLU HB3 H 2.096 0.030 2 1011 87 87 GLU HG2 H 2.205 0.030 2 1012 87 87 GLU HG3 H 2.205 0.030 2 1013 87 87 GLU C C 181.172 0.300 1 1014 87 87 GLU CA C 57.931 0.300 1 1015 87 87 GLU CB C 31.168 0.300 1 1016 87 87 GLU CG C 36.760 0.300 1 1017 87 87 GLU N N 125.669 0.300 1 stop_ save_