data_4079 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the A-Domain of HMG1 and Its Interaction with DNA As Studied by Heteronuclear Three- and Four-Dimensional NMR Spectroscopy ; _BMRB_accession_number 4079 _BMRB_flat_file_name bmr4079.str _Entry_type update _Submission_date 1997-12-07 _Accession_date 1997-12-07 _Entry_origination BMRB _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 Hardman Colin H. . 2 Broadhurst R. William . 3 Raine Andrew R.C. . 4 Grasser Klaus D. . 5 Thomas Jean O. . 6 Laue Ernest D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 543 "13C chemical shifts" 305 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-02-17 reformat BMRB 'Format updated to NMR-STAR version 2.1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Hardman, C. H., Broadhurst, R. W., Raine, A. R.C., Grasser , K. D., Thomas, J. O.,and Laue, E. D., "Structure of the A-Domain of HMG1 and Its Interaction with DNA As Studied by Heteronuclear Three- and Four-Dimensional NMR Spectroscopy," Biochemistry 34, 16596-16607 (1995). ; _Citation_title ; Structure of the A-Domain of HMG1 and Its Interaction with DNA As Studied by Heteronuclear Three- and Four-Dimensional NMR Spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hardman Colin H. . 2 Broadhurst R. William . 3 Raine Andrew R.C. . 4 Grasser Klaus D. . 5 Thomas Jean O. . 6 Laue Ernest D. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 34 _Journal_issue 51 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16596 _Page_last 16607 _Year 1995 _Details . loop_ _Keyword 'A-domain of HMG1' 'high mobility group protein 1' HMG1 NMR 'nuclear magnetic resonance' stop_ save_ ################################## # Molecular system description # ################################## save_system_A_domain_HMG1 _Saveframe_category molecular_system _Mol_system_name 'A-domain HMG1' _Abbreviation_common 'A-domain HMG1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'A-domain HMG1' $A-domain_HMG1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function ; A-domain of HMG1 (high mobility group, non-histone chromosomal protein) are DNA binding proteins involved in replication,transcription, and chromatin assembly ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_A-domain_HMG1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'A-domain of HMG1' _Abbreviation_common 'A-domain of HMG1' _Molecular_mass . _Mol_thiol_state 'all free' _Details ; The A-domain of HMG1 (as a CYS to SER mutant at position 22), without effect on its DNA-binding properties, has been studied using heteronuclear three- and four-dimensional NMR spectroscopy ; ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; GKGDPKKPRGKMSSYAFFVQ TSREEHKKKHPDASVNFSEF SKKCSERWKTMSAKEKGKFE DMAKADKARYEREMKTYIPP KGE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LYS 3 GLY 4 ASP 5 PRO 6 LYS 7 LYS 8 PRO 9 ARG 10 GLY 11 LYS 12 MET 13 SER 14 SER 15 TYR 16 ALA 17 PHE 18 PHE 19 VAL 20 GLN 21 THR 22 SER 23 ARG 24 GLU 25 GLU 26 HIS 27 LYS 28 LYS 29 LYS 30 HIS 31 PRO 32 ASP 33 ALA 34 SER 35 VAL 36 ASN 37 PHE 38 SER 39 GLU 40 PHE 41 SER 42 LYS 43 LYS 44 CYS 45 SER 46 GLU 47 ARG 48 TRP 49 LYS 50 THR 51 MET 52 SER 53 ALA 54 LYS 55 GLU 56 LYS 57 GLY 58 LYS 59 PHE 60 GLU 61 ASP 62 MET 63 ALA 64 LYS 65 ALA 66 ASP 67 LYS 68 ALA 69 ARG 70 TYR 71 GLU 72 ARG 73 GLU 74 MET 75 LYS 76 THR 77 TYR 78 ILE 79 PRO 80 PRO 81 LYS 82 GLY 83 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-11 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" 100.00 173 98.80 98.80 1.70e-49 BMRB 11532 entity 100.00 87 98.80 98.80 1.80e-50 BMRB 15148 HMGB1_ABbtail 100.00 187 98.80 98.80 1.29e-49 BMRB 15149 HMGB1_Full_Length 100.00 214 98.80 98.80 1.51e-49 BMRB 15502 HMGB1 100.00 214 98.80 98.80 1.51e-49 BMRB 18709 entity_1 100.00 83 98.80 98.80 1.54e-50 PDB 1AAB "Nmr Structure Of Rat Hmg1 Hmga Fragment" 100.00 83 100.00 100.00 2.41e-51 PDB 1CKT "Crystal Structure Of Hmg1 Domain A Bound To A Cisplatin-modified Dna Duplex" 85.54 71 98.59 98.59 3.64e-41 PDB 2LY4 "Hmgb1-Facilitated P53 Dna Binding Occurs Via Hmg-BoxP53 Transactivation Domain Interaction And Is Regulated By The Acidic Tail" 100.00 83 98.80 98.80 1.54e-50 PDB 2RTU "Solution Structure Of Oxidized Human Hmgb1 A Box" 100.00 87 98.80 98.80 1.80e-50 PDB 2YRQ "Solution Structure Of The Tandem Hmg Box Domain From Human High Mobility Group Protein B1" 100.00 173 98.80 98.80 1.70e-49 PDB 4QR9 "Crystal Structure Of Two Hmgb1 Box A Domains Cooperating To Underwind And Kink A Dna" 89.16 76 98.65 98.65 5.97e-44 DBJ BAA09924 "HMG-1 [Homo sapiens]" 100.00 215 97.59 97.59 3.53e-48 DBJ BAC29902 "unnamed protein product [Mus musculus]" 100.00 215 98.80 98.80 1.43e-49 DBJ BAC34367 "unnamed protein product [Mus musculus]" 100.00 178 98.80 98.80 1.60e-49 DBJ BAC34773 "unnamed protein product [Mus musculus]" 100.00 215 98.80 98.80 1.28e-49 DBJ BAC38678 "unnamed protein product [Mus musculus]" 100.00 181 98.80 98.80 1.55e-49 EMBL CAA31110 "unnamed protein product [Homo sapiens]" 100.00 215 98.80 98.80 1.43e-49 EMBL CAA31284 "unnamed protein product [Bos taurus]" 100.00 215 98.80 98.80 1.62e-49 EMBL CAA56631 "high mobility group protein [Mus musculus]" 100.00 215 98.80 98.80 1.62e-49 EMBL CAA68441 "high mobility group protein [Cricetulus griseus]" 59.04 180 100.00 100.00 2.43e-24 EMBL CAA68526 "unnamed protein product [Rattus norvegicus]" 100.00 215 98.80 98.80 1.43e-49 GB AAA20508 "HMG-1 [Mus musculus]" 100.00 215 98.80 98.80 1.43e-49 GB AAA31050 "non-histone protein HMG1 [Sus scrofa]" 100.00 215 98.80 98.80 2.02e-49 GB AAA40729 "Amphoterin [Rattus norvegicus]" 100.00 215 98.80 98.80 1.43e-49 GB AAA57042 "high mobility group 1 protein [Mus musculus]" 100.00 215 98.80 98.80 1.31e-49 GB AAA64970 "HMG-1 [Homo sapiens]" 100.00 216 97.59 97.59 1.05e-48 PIR S29857 "nonhistone chromosomal protein HMG-1 - human" 100.00 216 97.59 97.59 1.05e-48 REF NP_001002937 "high mobility group protein B1 [Canis lupus familiaris]" 100.00 215 98.80 98.80 1.43e-49 REF NP_001004034 "high mobility group protein B1 [Sus scrofa]" 100.00 215 98.80 98.80 2.02e-49 REF NP_001075304 "high mobility group protein B1 [Equus caballus]" 100.00 215 98.80 98.80 1.43e-49 REF NP_001102843 "high mobility group box 1 like [Rattus norvegicus]" 100.00 214 98.80 98.80 1.90e-49 REF NP_001162380 "high mobility group protein B1 [Papio anubis]" 100.00 215 98.80 98.80 1.43e-49 SP A9RA84 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1" 100.00 215 98.80 98.80 1.43e-49 SP B0CM99 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1" 100.00 215 98.80 98.80 1.43e-49 SP B1MTB0 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1" 100.00 215 98.80 98.80 1.43e-49 SP P07156 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1" 59.04 180 100.00 100.00 2.43e-24 SP P09429 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1" 100.00 215 98.80 98.80 1.43e-49 TPG DAA23902 "TPA: high mobility group protein B1 [Bos taurus]" 100.00 215 98.80 98.80 1.62e-49 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $A-domain_HMG1 'Norway rat' 10116 Eukaryota Metazoa Rattus norvegicus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $A-domain_HMG1 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid 'pT7-7-HMG1-A or pT7-7-HMG1-A(C22S)' native stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $A-domain_HMG1 . mM 2 5 . D2O 10 % . . . H2O 90 % . . . 'sodium phosphate' 10 mM . . . NaCl 0.15 M . . . DTT 50 uM . . . NaN3 .02 % . . . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $A-domain_HMG1 . mM 2 5 [U-15N] D2O 10 % . . . H2O 90 % . . . 'sodium phosphate' 10 mM . . . NaCl 0.15 M . . . DTT 50 uM . . . NaN3 .02 % . . . stop_ save_ save_sample_three _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $A-domain_HMG1 . mM 2 5 [U-13C] D2O 10 % . . . H2O 90 % . . . 'sodium phosphate' 10 mM . . . NaCl 0.15 M . . . DTT 50 uM . . . NaN3 .02 % . . . stop_ save_ save_sample_four _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $A-domain_HMG1 . mM 2 5 [U-15N;U-13C] D2O 10 % . . . H2O 90 % . . . 'sodium phosphate' 10 mM . . . NaCl 0.15 M . . . DTT 50 uM . . . NaN3 .02 % . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 . n/a temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _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_citation_label _Correction_value_citation_label . C 13 . ppm . . . . . . $entry_citation $entry_citation . H 1 . ppm . . . . . . $entry_citation $entry_citation . N 15 . ppm . . . . . . $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_chemical_shift_assignment _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_four stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chem_shift_reference _Mol_system_component_name 'A-domain HMG1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 GLY HA2 H 3.74 . 1 2 . 1 GLY HA3 H 3.74 . 1 3 . 1 GLY CA C 42.75 . 1 4 . 2 LYS H H 8.65 . 1 5 . 2 LYS HA H 4.13 . 1 6 . 2 LYS HB2 H 1.64 . 1 7 . 2 LYS HB3 H 1.64 . 1 8 . 2 LYS HG2 H 1.27 . 1 9 . 2 LYS HG3 H 1.27 . 1 10 . 2 LYS HD2 H 1.52 . 1 11 . 2 LYS HD3 H 1.52 . 1 12 . 2 LYS HE2 H 2.85 . 1 13 . 2 LYS HE3 H 2.85 . 1 14 . 2 LYS CA C 56.79 . 1 15 . 2 LYS CB C 32.61 . 1 16 . 2 LYS CG C 24.59 . 1 17 . 2 LYS CD C 29.20 . 1 18 . 2 LYS CE C 41.87 . 1 19 . 2 LYS N N 119.91 . 1 20 . 3 GLY H H 8.56 . 1 21 . 3 GLY HA2 H 3.80 . 1 22 . 3 GLY HA3 H 3.80 . 1 23 . 3 GLY CA C 44.68 . 1 24 . 3 GLY N N 109.23 . 1 25 . 4 ASP H H 8.07 . 1 26 . 4 ASP HA H 4.74 . 1 27 . 4 ASP HB2 H 2.65 . 2 28 . 4 ASP HB3 H 2.49 . 2 29 . 4 ASP CA C 51.88 . 1 30 . 4 ASP CB C 40.55 . 1 31 . 4 ASP N N 119.94 . 1 32 . 5 PRO HA H 4.32 . 1 33 . 5 PRO HB2 H 2.20 . 2 34 . 5 PRO HB3 H 1.85 . 2 35 . 5 PRO HG2 H 1.90 . 1 36 . 5 PRO HG3 H 1.90 . 1 37 . 5 PRO HD2 H 3.78 . 2 38 . 5 PRO HD3 H 3.70 . 2 39 . 5 PRO CA C 63.19 . 1 40 . 5 PRO CB C 31.92 . 1 41 . 5 PRO CG C 27.09 . 1 42 . 5 PRO CD C 50.61 . 1 43 . 6 LYS H H 8.25 . 1 44 . 6 LYS HA H 4.14 . 1 45 . 6 LYS HB2 H 1.68 . 1 46 . 6 LYS HB3 H 1.68 . 1 47 . 6 LYS HG2 H 1.28 . 1 48 . 6 LYS HG3 H 1.28 . 1 49 . 6 LYS HD2 H 1.53 . 1 50 . 6 LYS HD3 H 1.53 . 1 51 . 6 LYS HE2 H 2.87 . 1 52 . 6 LYS HE3 H 2.87 . 1 53 . 6 LYS CA C 55.45 . 1 54 . 6 LYS CB C 32.16 . 1 55 . 6 LYS CG C 24.33 . 1 56 . 6 LYS CD C 28.66 . 1 57 . 6 LYS CE C 41.76 . 1 58 . 6 LYS N N 118.77 . 1 59 . 7 LYS H H 7.86 . 1 60 . 7 LYS HA H 3.67 . 1 61 . 7 LYS HB2 H 1.51 . 2 62 . 7 LYS HB3 H 1.43 . 2 63 . 7 LYS HG2 H 1.18 . 2 64 . 7 LYS HG3 H 0.90 . 2 65 . 7 LYS HD2 H 1.50 . 1 66 . 7 LYS HD3 H 1.50 . 1 67 . 7 LYS HE2 H 2.84 . 1 68 . 7 LYS HE3 H 2.84 . 1 69 . 7 LYS CA C 54.24 . 1 70 . 7 LYS CB C 32.58 . 1 71 . 7 LYS CG C 24.10 . 1 72 . 7 LYS CD C 29.06 . 1 73 . 7 LYS CE C 41.70 . 1 74 . 7 LYS N N 122.22 . 1 75 . 8 PRO HA H 4.07 . 1 76 . 8 PRO HB2 H 2.23 . 2 77 . 8 PRO HB3 H 1.35 . 2 78 . 8 PRO HG2 H 1.38 . 1 79 . 8 PRO HG3 H 1.38 . 1 80 . 8 PRO HD2 H 3.16 . 2 81 . 8 PRO HD3 H 2.77 . 2 82 . 8 PRO CA C 62.59 . 1 83 . 8 PRO CB C 31.50 . 1 84 . 8 PRO CG C 27.96 . 1 85 . 8 PRO CD C 50.62 . 1 86 . 9 ARG H H 8.86 . 1 87 . 9 ARG HA H 4.01 . 1 88 . 9 ARG HB2 H 1.65 . 1 89 . 9 ARG HB3 H 1.65 . 1 90 . 9 ARG HG2 H 1.76 . 2 91 . 9 ARG HG3 H 1.54 . 2 92 . 9 ARG HD2 H 3.12 . 2 93 . 9 ARG HD3 H 3.05 . 2 94 . 9 ARG CA C 56.23 . 1 95 . 9 ARG CB C 30.04 . 1 96 . 9 ARG CG C 26.73 . 1 97 . 9 ARG CD C 42.99 . 1 98 . 9 ARG N N 122.99 . 1 99 . 10 GLY H H 8.54 . 1 100 . 10 GLY HA2 H 3.76 . 2 101 . 10 GLY HA3 H 3.54 . 2 102 . 10 GLY CA C 44.91 . 1 103 . 10 GLY N N 109.32 . 1 104 . 11 LYS H H 7.59 . 1 105 . 11 LYS HA H 3.92 . 1 106 . 11 LYS HB2 H 1.39 . 1 107 . 11 LYS HB3 H 1.39 . 1 108 . 11 LYS HG2 H 1.04 . 2 109 . 11 LYS HG3 H 0.69 . 2 110 . 11 LYS HD2 H 1.45 . 2 111 . 11 LYS HD3 H 1.36 . 2 112 . 11 LYS HE2 H 2.64 . 2 113 . 11 LYS HE3 H 2.40 . 2 114 . 11 LYS CA C 56.19 . 1 115 . 11 LYS CB C 31.69 . 1 116 . 11 LYS CG C 24.12 . 1 117 . 11 LYS CD C 28.86 . 1 118 . 11 LYS CE C 41.08 . 1 119 . 11 LYS N N 118.71 . 1 120 . 12 MET H H 8.94 . 1 121 . 12 MET HA H 4.26 . 1 122 . 12 MET HB2 H 1.42 . 2 123 . 12 MET HB3 H 1.28 . 2 124 . 12 MET HG2 H 2.03 . 2 125 . 12 MET HG3 H 1.97 . 2 126 . 12 MET HE H 1.10 . 1 127 . 12 MET CA C 54.63 . 1 128 . 12 MET CB C 34.76 . 1 129 . 12 MET CG C 31.68 . 1 130 . 12 MET CE C 15.04 . 1 131 . 12 MET N N 123.37 . 1 132 . 13 SER H H 8.12 . 1 133 . 13 SER HA H 4.49 . 1 134 . 13 SER HB2 H 4.38 . 2 135 . 13 SER HB3 H 3.93 . 2 136 . 13 SER CA C 56.80 . 1 137 . 13 SER CB C 65.41 . 1 138 . 13 SER N N 117.58 . 1 139 . 14 SER H H 9.22 . 1 140 . 14 SER HA H 4.22 . 1 141 . 14 SER HB2 H 4.00 . 2 142 . 14 SER HB3 H 3.973 . 2 143 . 14 SER CA C 61.08 . 1 144 . 14 SER CB C 62.08 . 1 145 . 14 SER N N 114.89 . 1 146 . 15 TYR H H 7.91 . 1 147 . 15 TYR HA H 2.63 . 1 148 . 15 TYR HB2 H 2.22 . 2 149 . 15 TYR HB3 H 2.192 . 2 150 . 15 TYR HD1 H 5.74 . 1 151 . 15 TYR HD2 H 5.74 . 1 152 . 15 TYR HE1 H 6.26 . 1 153 . 15 TYR HE2 H 6.26 . 1 154 . 15 TYR CA C 60.24 . 1 155 . 15 TYR CB C 37.63 . 1 156 . 15 TYR CD1 C 132.1 . 1 157 . 15 TYR CD2 C 132.1 . 1 158 . 15 TYR CE1 C 117.06 . 1 159 . 15 TYR CE2 C 117.06 . 1 160 . 15 TYR N N 120.66 . 1 161 . 16 ALA H H 7.82 . 1 162 . 16 ALA HA H 3.55 . 1 163 . 16 ALA HB H 1.24 . 1 164 . 16 ALA CA C 54.85 . 1 165 . 16 ALA CB C 17.63 . 1 166 . 16 ALA N N 120.38 . 1 167 . 17 PHE H H 8.28 . 1 168 . 17 PHE HA H 4.06 . 1 169 . 17 PHE HB2 H 3.52 . 2 170 . 17 PHE HB3 H 3.26 . 2 171 . 17 PHE HD1 H 7.18 . 1 172 . 17 PHE HD2 H 7.18 . 1 173 . 17 PHE HE1 H 7.21 . 1 174 . 17 PHE HE2 H 7.21 . 1 175 . 17 PHE HZ H 7.21 . 1 176 . 17 PHE CA C 63.40 . 1 177 . 17 PHE CB C 39.44 . 1 178 . 17 PHE CD1 C 131.68 . 1 179 . 17 PHE CD2 C 131.68 . 1 180 . 17 PHE CE1 C 131.29 . 1 181 . 17 PHE CE2 C 131.29 . 1 182 . 17 PHE CZ C 129.29 . 1 183 . 17 PHE N N 116.56 . 1 184 . 18 PHE H H 8.06 . 1 185 . 18 PHE HA H 3.52 . 1 186 . 18 PHE HB2 H 2.41 . 2 187 . 18 PHE HB3 H 1.95 . 2 188 . 18 PHE HD1 H 6.33 . 1 189 . 18 PHE HD2 H 6.33 . 1 190 . 18 PHE HE1 H 7.32 . 1 191 . 18 PHE HE2 H 7.32 . 1 192 . 18 PHE HZ H 7.04 . 1 193 . 18 PHE CA C 60.43 . 1 194 . 18 PHE CB C 38.03 . 1 195 . 18 PHE CD1 C 131.68 . 1 196 . 18 PHE CD2 C 131.68 . 1 197 . 18 PHE CE1 C 130.64 . 1 198 . 18 PHE CE2 C 130.64 . 1 199 . 18 PHE CZ C 129.81 . 1 200 . 18 PHE N N 124.45 . 1 201 . 19 VAL H H 8.31 . 1 202 . 19 VAL HA H 2.89 . 1 203 . 19 VAL HB H 1.55 . 1 204 . 19 VAL HG1 H 0.70 . 2 205 . 19 VAL HG2 H 0.08 . 2 206 . 19 VAL CA C 66.76 . 1 207 . 19 VAL CB C 31.11 . 1 208 . 19 VAL CG1 C 20.85 . 2 209 . 19 VAL CG2 C 22.36 . 2 210 . 19 VAL N N 123.29 . 1 211 . 20 GLN H H 7.91 . 1 212 . 20 GLN HA H 3.78 . 1 213 . 20 GLN HB2 H 1.99 . 2 214 . 20 GLN HB3 H 1.92 . 2 215 . 20 GLN HG2 H 2.15 . 1 216 . 20 GLN HG3 H 2.15 . 1 217 . 20 GLN HE21 H 7.71 . 2 218 . 20 GLN HE22 H 6.69 . 2 219 . 20 GLN CA C 59.27 . 1 220 . 20 GLN CB C 29.16 . 1 221 . 20 GLN CG C 33.44 . 1 222 . 20 GLN N N 117.24 . 1 223 . 20 GLN NE2 N 110.26 . 1 224 . 21 THR H H 8.50 . 1 225 . 21 THR HA H 3.98 . 1 226 . 21 THR HB H 4.24 . 1 227 . 21 THR HG2 H 1.39 . 1 228 . 21 THR CA C 66.39 . 1 229 . 21 THR CB C 69.00 . 1 230 . 21 THR CG2 C 21.14 . 1 231 . 21 THR N N 113.41 . 1 232 . 22 SER H H 8.17 . 1 233 . 22 SER HA H 4.13 . 1 234 . 22 SER HB2 H 3.75 . 2 235 . 22 SER HB3 H 3.50 . 2 236 . 22 SER CA C 62.19 . 1 237 . 22 SER CB C 61.89 . 1 238 . 22 SER N N 117.32 . 1 239 . 23 ARG H H 8.74 . 1 240 . 23 ARG HA H 3.48 . 1 241 . 23 ARG HB2 H 1.79 . 2 242 . 23 ARG HB3 H 1.68 . 2 243 . 23 ARG HG2 H 1.24 . 1 244 . 23 ARG HG3 H 1.24 . 1 245 . 23 ARG HD2 H 2.77 . 1 246 . 23 ARG HD3 H 2.77 . 1 247 . 23 ARG CA C 59.43 . 1 248 . 23 ARG CB C 29.74 . 1 249 . 23 ARG CG C 27.26 . 1 250 . 23 ARG CD C 42.97 . 1 251 . 23 ARG N N 123.53 . 1 252 . 24 GLU H H 7.96 . 1 253 . 24 GLU HA H 3.87 . 1 254 . 24 GLU HB2 H 1.95 . 2 255 . 24 GLU HB3 H 1.78 . 2 256 . 24 GLU HG2 H 2.34 . 1 257 . 24 GLU HG3 H 2.21 . 2 258 . 24 GLU CA C 58.91 . 1 259 . 24 GLU CB C 29.36 . 1 260 . 24 GLU CG C 35.45 . 1 261 . 24 GLU N N 118.63 . 1 262 . 25 GLU H H 8.28 . 1 263 . 25 GLU HA H 3.92 . 1 264 . 25 GLU HB2 H 2.09 . 2 265 . 25 GLU HB3 H 1.98 . 2 266 . 25 GLU HG2 H 2.35 . 1 267 . 25 GLU HG3 H 2.19 . 2 268 . 25 GLU CA C 58.90 . 1 269 . 25 GLU CB C 29.13 . 1 270 . 25 GLU CG C 35.81 . 1 271 . 25 GLU N N 118.33 . 1 272 . 26 HIS H H 8.10 . 1 273 . 26 HIS HA H 4.18 . 1 274 . 26 HIS HB2 H 3.19 . 2 275 . 26 HIS HB3 H 3.02 . 2 276 . 26 HIS HD2 H 7.10 . 1 277 . 26 HIS HE1 H 8.11 . 1 278 . 26 HIS CA C 59.65 . 1 279 . 26 HIS CB C 28.87 . 1 280 . 26 HIS CD2 C 119.83 . 1 281 . 26 HIS CE1 C 136.56 . 1 282 . 26 HIS N N 117.41 . 1 283 . 27 LYS H H 7.87 . 1 284 . 27 LYS HA H 3.84 . 1 285 . 27 LYS HB2 H 1.73 . 1 286 . 27 LYS HB3 H 1.73 . 1 287 . 27 LYS HG2 H 1.37 . 2 288 . 27 LYS HG3 H 1.27 . 2 289 . 27 LYS HD2 H 1.54 . 1 290 . 27 LYS HD3 H 1.54 . 1 291 . 27 LYS HE2 H 2.80 . 1 292 . 27 LYS HE3 H 2.80 . 1 293 . 27 LYS CA C 58.00 . 1 294 . 27 LYS CB C 31.82 . 1 295 . 27 LYS CG C 24.64 . 1 296 . 27 LYS CD C 28.94 . 1 297 . 27 LYS CE C 41.75 . 1 298 . 27 LYS N N 117.36 . 1 299 . 28 LYS H H 7.52 . 1 300 . 28 LYS HA H 3.84 . 1 301 . 28 LYS HB2 H 1.71 . 1 302 . 28 LYS HB3 H 1.71 . 1 303 . 28 LYS HG2 H 1.31 . 1 304 . 28 LYS HG3 H 1.31 . 1 305 . 28 LYS HD2 H 1.52 . 1 306 . 28 LYS HD3 H 1.52 . 1 307 . 28 LYS HE2 H 2.81 . 1 308 . 28 LYS HE3 H 2.81 . 1 309 . 28 LYS CA C 58.21 . 1 310 . 28 LYS CB C 32.07 . 1 311 . 28 LYS CG C 25.00 . 1 312 . 28 LYS CD C 29.03 . 1 313 . 28 LYS CE C 41.84 . 1 314 . 28 LYS N N 115.56 . 1 315 . 29 LYS H H 7.45 . 1 316 . 29 LYS HA H 3.86 . 1 317 . 29 LYS HB2 H 1.42 . 2 318 . 29 LYS HB3 H 1.20 . 2 319 . 29 LYS HG2 H 1.25 . 2 320 . 29 LYS HG3 H 1.08 . 2 321 . 29 LYS HD2 H 1.47 . 1 322 . 29 LYS HD3 H 1.47 . 1 323 . 29 LYS HE2 H 2.80 . 1 324 . 29 LYS HE3 H 2.80 . 1 325 . 29 LYS CA C 56.84 . 1 326 . 29 LYS CB C 33.30 . 1 327 . 29 LYS CG C 25.10 . 1 328 . 29 LYS CD C 28.74 . 1 329 . 29 LYS CE C 41.75 . 1 330 . 29 LYS N N 114.38 . 1 331 . 30 HIS H H 7.81 . 1 332 . 30 HIS HA H 4.88 . 1 333 . 30 HIS HB2 H 2.82 . 2 334 . 30 HIS HB3 H 2.55 . 2 335 . 30 HIS HD2 H 6.71 . 1 336 . 30 HIS HE1 H 8.50 . 1 337 . 30 HIS CA C 51.96 . 1 338 . 30 HIS CB C 28.20 . 1 339 . 30 HIS CD2 C 120.04 . 1 340 . 30 HIS CE1 C 136.01 . 1 341 . 30 HIS N N 113.68 . 1 342 . 31 PRO HA H 4.36 . 1 343 . 31 PRO HB2 H 2.20 . 2 344 . 31 PRO HB3 H 1.79 . 2 345 . 31 PRO HG2 H 1.80 . 1 346 . 31 PRO HG3 H 1.80 . 1 347 . 31 PRO HD2 H 3.42 . 2 348 . 31 PRO HD3 H 3.17 . 2 349 . 31 PRO CA C 64.69 . 1 350 . 31 PRO CB C 31.59 . 1 351 . 31 PRO CG C 26.90 . 1 352 . 31 PRO CD C 50.09 . 1 353 . 32 ASP H H 8.48 . 1 354 . 32 ASP HA H 4.49 . 1 355 . 32 ASP HB2 H 2.61 . 2 356 . 32 ASP HB3 H 2.53 . 2 357 . 32 ASP CA C 53.45 . 1 358 . 32 ASP CB C 40.39 . 1 359 . 32 ASP N N 114.78 . 1 360 . 33 ALA H H 7.47 . 1 361 . 33 ALA HA H 4.31 . 1 362 . 33 ALA HB H 1.25 . 1 363 . 33 ALA CA C 51.62 . 1 364 . 33 ALA CB C 19.73 . 1 365 . 33 ALA N N 121.53 . 1 366 . 34 SER H H 8.51 . 1 367 . 34 SER HA H 4.37 . 1 368 . 34 SER HB2 H 3.68 . 1 369 . 34 SER HB3 H 3.68 . 1 370 . 34 SER CA C 57.55 . 1 371 . 34 SER CB C 63.23 . 1 372 . 34 SER N N 116.23 . 1 373 . 35 VAL H H 8.24 . 1 374 . 35 VAL HA H 3.86 . 1 375 . 35 VAL HB H 1.63 . 1 376 . 35 VAL HG1 H 0.32 . 2 377 . 35 VAL HG2 H 0.47 . 2 378 . 35 VAL CA C 61.26 . 1 379 . 35 VAL CB C 32.92 . 1 380 . 35 VAL CG1 C 20.33 . 2 381 . 35 VAL CG2 C 20.27 . 2 382 . 35 VAL N N 121.44 . 1 383 . 36 ASN H H 8.63 . 1 384 . 36 ASN HA H 4.62 . 1 385 . 36 ASN HB2 H 2.81 . 2 386 . 36 ASN HB3 H 2.64 . 2 387 . 36 ASN HD21 H 7.64 . 2 388 . 36 ASN HD22 H 6.96 . 2 389 . 36 ASN CA C 52.09 . 1 390 . 36 ASN CB C 38.05 . 1 391 . 36 ASN N N 124.01 . 1 392 . 36 ASN ND2 N 111.80 . 1 393 . 37 PHE H H 8.91 . 1 394 . 37 PHE HA H 4.04 . 1 395 . 37 PHE HB2 H 3.07 . 2 396 . 37 PHE HB3 H 2.98 . 2 397 . 37 PHE HD1 H 7.06 . 1 398 . 37 PHE HD2 H 7.06 . 1 399 . 37 PHE HE1 H 7.11 . 1 400 . 37 PHE HE2 H 7.11 . 1 401 . 37 PHE HZ H 7.12 . 1 402 . 37 PHE CA C 61.64 . 1 403 . 37 PHE CB C 38.64 . 1 404 . 37 PHE CD1 C 131.14 . 1 405 . 37 PHE CD2 C 131.14 . 1 406 . 37 PHE CE1 C 131.02 . 1 407 . 37 PHE CE2 C 131.02 . 1 408 . 37 PHE CZ C 129.6 . 1 409 . 37 PHE N N 124.85 . 1 410 . 38 SER H H 8.58 . 1 411 . 38 SER HA H 4.03 . 1 412 . 38 SER HB2 H 3.84 . 1 413 . 38 SER HB3 H 3.84 . 1 414 . 38 SER CA C 61.46 . 1 415 . 38 SER CB C 62.39 . 1 416 . 38 SER N N 115.13 . 1 417 . 39 GLU H H 7.81 . 1 418 . 39 GLU HA H 3.91 . 1 419 . 39 GLU HB2 H 1.89 . 1 420 . 39 GLU HB3 H 1.89 . 1 421 . 39 GLU HG2 H 2.23 . 1 422 . 39 GLU HG3 H 2.11 . 2 423 . 39 GLU CA C 58.48 . 1 424 . 39 GLU CB C 29.61 . 1 425 . 39 GLU CG C 35.50 . 1 426 . 39 GLU N N 120.86 . 1 427 . 40 PHE H H 8.51 . 1 428 . 40 PHE HA H 3.90 . 1 429 . 40 PHE HB2 H 2.91 . 2 430 . 40 PHE HB3 H 2.64 . 2 431 . 40 PHE HD1 H 6.78 . 1 432 . 40 PHE HD2 H 6.78 . 1 433 . 40 PHE HE1 H 6.81 . 1 434 . 40 PHE HE2 H 6.81 . 1 435 . 40 PHE HZ H 6.65 . 1 436 . 40 PHE CA C 61.45 . 1 437 . 40 PHE CB C 39.32 . 1 438 . 40 PHE CD1 C 130.44 . 1 439 . 40 PHE CD2 C 130.44 . 1 440 . 40 PHE CE1 C 131.16 . 1 441 . 40 PHE CE2 C 131.16 . 1 442 . 40 PHE CZ C 129.12 . 1 443 . 40 PHE N N 120.20 . 1 444 . 41 SER H H 8.39 . 1 445 . 41 SER HA H 3.59 . 1 446 . 41 SER HB2 H 3.66 . 1 447 . 41 SER HB3 H 3.66 . 1 448 . 41 SER CA C 61.88 . 1 449 . 41 SER CB C 61.99 . 1 450 . 41 SER N N 113.64 . 1 451 . 42 LYS H H 7.41 . 1 452 . 42 LYS HA H 3.92 . 1 453 . 42 LYS HB2 H 1.75 . 1 454 . 42 LYS HB3 H 1.75 . 1 455 . 42 LYS HG2 H 1.37 . 2 456 . 42 LYS HG3 H 1.21 . 2 457 . 42 LYS HD2 H 1.49 . 1 458 . 42 LYS HD3 H 1.49 . 1 459 . 42 LYS HE2 H 2.80 . 1 460 . 42 LYS HE3 H 2.80 . 1 461 . 42 LYS CA C 59.14 . 1 462 . 42 LYS CB C 31.73 . 1 463 . 42 LYS CG C 24.61 . 1 464 . 42 LYS CD C 29.07 . 1 465 . 42 LYS CE C 41.62 . 1 466 . 42 LYS N N 120.78 . 1 467 . 43 LYS H H 7.75 . 1 468 . 43 LYS HA H 3.93 . 1 469 . 43 LYS HB2 H 1.64 . 1 470 . 43 LYS HB3 H 1.64 . 1 471 . 43 LYS HG2 H 1.39 . 2 472 . 43 LYS HG3 H 1.26 . 2 473 . 43 LYS HD2 H 1.47 . 1 474 . 43 LYS HD3 H 1.47 . 1 475 . 43 LYS HE2 H 2.80 . 1 476 . 43 LYS HE3 H 2.80 . 1 477 . 43 LYS CA C 58.85 . 1 478 . 43 LYS CB C 31.08 . 1 479 . 43 LYS CG C 24.69 . 1 480 . 43 LYS CD C 28.54 . 1 481 . 43 LYS CE C 41.75 . 1 482 . 43 LYS N N 118.20 . 1 483 . 44 CYS H H 8.00 . 1 484 . 44 CYS HA H 3.98 . 1 485 . 44 CYS HB2 H 2.92 . 2 486 . 44 CYS HB3 H 2.35 . 2 487 . 44 CYS CA C 64.34 . 1 488 . 44 CYS CB C 26.58 . 1 489 . 44 CYS N N 115.95 . 1 490 . 45 SER H H 8.28 . 1 491 . 45 SER HA H 4.06 . 1 492 . 45 SER HB2 H 3.91 . 2 493 . 45 SER HB3 H 3.85 . 2 494 . 45 SER CA C 61.83 . 1 495 . 45 SER CB C 62.37 . 1 496 . 45 SER N N 116.05 . 1 497 . 46 GLU H H 7.84 . 1 498 . 46 GLU HA H 3.94 . 1 499 . 46 GLU HB2 H 1.98 . 1 500 . 46 GLU HB3 H 1.98 . 1 501 . 46 GLU HG2 H 2.30 . 1 502 . 46 GLU HG3 H 2.18 . 2 503 . 46 GLU CA C 58.66 . 1 504 . 46 GLU CB C 29.45 . 1 505 . 46 GLU CG C 35.67 . 1 506 . 46 GLU N N 119.35 . 1 507 . 47 ARG H H 8.05 . 1 508 . 47 ARG HA H 4.01 . 1 509 . 47 ARG HB2 H 2.00 . 1 510 . 47 ARG HB3 H 2.00 . 1 511 . 47 ARG HG2 H 1.74 . 1 512 . 47 ARG HG3 H 1.74 . 1 513 . 47 ARG HD2 H 3.21 . 2 514 . 47 ARG HD3 H 3.15 . 2 515 . 47 ARG CA C 58.31 . 1 516 . 47 ARG CB C 30.31 . 1 517 . 47 ARG CG C 27.68 . 1 518 . 47 ARG CD C 43.15 . 1 519 . 47 ARG N N 118.40 . 1 520 . 48 TRP H H 8.68 . 1 521 . 48 TRP HA H 4.22 . 1 522 . 48 TRP HB2 H 3.27 . 2 523 . 48 TRP HB3 H 3.15 . 2 524 . 48 TRP HD1 H 6.90 . 1 525 . 48 TRP HE1 H 10.06 . 1 526 . 48 TRP HE3 H 6.16 . 1 527 . 48 TRP HZ2 H 7.48 . 1 528 . 48 TRP HZ3 H 6.35 . 1 529 . 48 TRP HH2 H 6.97 . 1 530 . 48 TRP CA C 59.29 . 1 531 . 48 TRP CB C 30.48 . 1 532 . 48 TRP CD1 C 127.26 . 1 533 . 48 TRP CE3 C 121.32 . 1 534 . 48 TRP CZ2 C 113.95 . 1 535 . 48 TRP CZ3 C 121.0 . 1 536 . 48 TRP CH2 C 123.71 . 1 537 . 48 TRP N N 119.24 . 1 538 . 49 LYS H H 7.35 . 1 539 . 49 LYS HA H 3.89 . 1 540 . 49 LYS HB2 H 1.83 . 1 541 . 49 LYS HB3 H 1.83 . 1 542 . 49 LYS HG2 H 1.57 . 2 543 . 49 LYS HG3 H 1.33 . 2 544 . 49 LYS HD2 H 1.53 . 1 545 . 49 LYS HD3 H 1.53 . 1 546 . 49 LYS HE2 H 2.80 . 1 547 . 49 LYS HE3 H 2.80 . 1 548 . 49 LYS CA C 58.51 . 1 549 . 49 LYS CB C 32.54 . 1 550 . 49 LYS CG C 25.15 . 1 551 . 49 LYS CD C 29.28 . 1 552 . 49 LYS CE C 41.87 . 1 553 . 49 LYS N N 112.70 . 1 554 . 50 THR H H 7.33 . 1 555 . 50 THR HA H 4.24 . 1 556 . 50 THR HB H 4.31 . 1 557 . 50 THR HG2 H 1.06 . 1 558 . 50 THR CA C 60.98 . 1 559 . 50 THR CB C 69.50 . 1 560 . 50 THR CG2 C 21.48 . 1 561 . 50 THR N N 121.54 . 1 562 . 51 MET H H 7.04 . 1 563 . 51 MET HA H 4.05 . 1 564 . 51 MET HB2 H 1.66 . 2 565 . 51 MET HB3 H 1.45 . 2 566 . 51 MET HG2 H 2.36 . 1 567 . 51 MET HG3 H 2.36 . 1 568 . 51 MET HE H 1.66 . 1 569 . 51 MET CA C 56.17 . 1 570 . 51 MET CB C 34.81 . 1 571 . 51 MET CG C 31.30 . 1 572 . 51 MET CE C 16.07 . 1 573 . 51 MET N N 122.46 . 1 574 . 52 SER H H 8.93 . 1 575 . 52 SER HA H 4.20 . 1 576 . 52 SER HB2 H 4.21 . 2 577 . 52 SER HB3 H 3.90 . 2 578 . 52 SER CA C 56.76 . 1 579 . 52 SER CB C 65.11 . 1 580 . 52 SER N N 118.44 . 1 581 . 53 ALA H H 8.77 . 1 582 . 53 ALA HA H 3.77 . 1 583 . 53 ALA HB H 1.27 . 1 584 . 53 ALA CA C 55.07 . 1 585 . 53 ALA CB C 17.39 . 1 586 . 53 ALA N N 121.87 . 1 587 . 54 LYS H H 8.17 . 1 588 . 54 LYS HA H 3.90 . 1 589 . 54 LYS HB2 H 1.62 . 1 590 . 54 LYS HB3 H 1.62 . 1 591 . 54 LYS HG2 H 1.26 . 1 592 . 54 LYS HG3 H 1.26 . 1 593 . 54 LYS HD2 H 1.52 . 1 594 . 54 LYS HD3 H 1.52 . 1 595 . 54 LYS HE2 H 2.84 . 1 596 . 54 LYS HE3 H 2.84 . 1 597 . 54 LYS CA C 58.78 . 1 598 . 54 LYS CB C 31.84 . 1 599 . 54 LYS CG C 24.65 . 1 600 . 54 LYS CD C 28.81 . 1 601 . 54 LYS CE C 41.83 . 1 602 . 54 LYS N N 116.57 . 1 603 . 55 GLU H H 7.60 . 1 604 . 55 GLU HA H 3.94 . 1 605 . 55 GLU HB2 H 2.08 . 2 606 . 55 GLU HB3 H 1.97 . 2 607 . 55 GLU HG2 H 2.24 . 1 608 . 55 GLU HG3 H 2.24 . 1 609 . 55 GLU CA C 58.55 . 1 610 . 55 GLU CB C 29.94 . 1 611 . 55 GLU CG C 36.96 . 1 612 . 55 GLU N N 118.77 . 1 613 . 56 LYS H H 8.04 . 1 614 . 56 LYS HA H 4.02 . 1 615 . 56 LYS HB2 H 1.62 . 2 616 . 56 LYS HB3 H 1.41 . 2 617 . 56 LYS HG2 H 0.86 . 2 618 . 56 LYS HG3 H -0.16 . 2 619 . 56 LYS HD2 H 0.73 . 2 620 . 56 LYS HD3 H 0.66 . 2 621 . 56 LYS HE2 H 1.78 . 1 622 . 56 LYS HE3 H 1.78 . 1 623 . 56 LYS CA C 59.13 . 1 624 . 56 LYS CB C 32.73 . 1 625 . 56 LYS CG C 26.14 . 1 626 . 56 LYS CD C 28.96 . 1 627 . 56 LYS CE C 41.54 . 1 628 . 56 LYS N N 115.32 . 1 629 . 57 GLY H H 7.75 . 1 630 . 57 GLY HA2 H 3.89 . 2 631 . 57 GLY HA3 H 3.70 . 2 632 . 57 GLY CA C 47.65 . 1 633 . 57 GLY N N 122.49 . 1 634 . 58 LYS H H 7.86 . 1 635 . 58 LYS HA H 3.91 . 1 636 . 58 LYS HB2 H 1.48 . 2 637 . 58 LYS HB3 H 1.17 . 2 638 . 58 LYS HG2 H 0.69 . 2 639 . 58 LYS HG3 H 0.56 . 2 640 . 58 LYS HD2 H 1.32 . 1 641 . 58 LYS HD3 H 1.32 . 1 642 . 58 LYS HE2 H 2.63 . 1 643 . 58 LYS HE3 H 2.63 . 1 644 . 58 LYS CA C 58.68 . 1 645 . 58 LYS CB C 31.28 . 1 646 . 58 LYS CG C 23.30 . 1 647 . 58 LYS CD C 28.79 . 1 648 . 58 LYS CE C 41.36 . 1 649 . 58 LYS N N 117.76 . 1 650 . 59 PHE H H 7.21 . 1 651 . 59 PHE HA H 4.34 . 1 652 . 59 PHE HB2 H 4.00 . 2 653 . 59 PHE HB3 H 3.24 . 2 654 . 59 PHE HD1 H 7.47 . 1 655 . 59 PHE HD2 H 7.47 . 1 656 . 59 PHE HE1 H 7.58 . 1 657 . 59 PHE HE2 H 7.58 . 1 658 . 59 PHE HZ H 7.70 . 1 659 . 59 PHE CA C 60.37 . 1 660 . 59 PHE CB C 38.53 . 1 661 . 59 PHE CD1 C 131.57 . 1 662 . 59 PHE CD2 C 131.57 . 1 663 . 59 PHE CE1 C 131.95 . 1 664 . 59 PHE CE2 C 131.95 . 1 665 . 59 PHE CZ C 130.41 . 1 666 . 59 PHE N N 118.44 . 1 667 . 60 GLU H H 8.36 . 1 668 . 60 GLU HA H 4.31 . 1 669 . 60 GLU HB2 H 2.21 . 2 670 . 60 GLU HB3 H 2.10 . 2 671 . 60 GLU HG2 H 2.43 . 1 672 . 60 GLU HG3 H 2.39 . 2 673 . 60 GLU CA C 58.77 . 1 674 . 60 GLU CB C 28.42 . 1 675 . 60 GLU CG C 35.41 . 1 676 . 60 GLU N N 120.72 . 1 677 . 61 ASP H H 8.54 . 1 678 . 61 ASP HA H 4.32 . 1 679 . 61 ASP HB2 H 2.62 . 2 680 . 61 ASP HB3 H 2.45 . 2 681 . 61 ASP CA C 57.36 . 1 682 . 61 ASP CB C 39.13 . 1 683 . 61 ASP N N 119.59 . 1 684 . 62 MET H H 7.28 . 1 685 . 62 MET HA H 3.64 . 1 686 . 62 MET HB2 H 1.54 . 2 687 . 62 MET HB3 H 0.28 . 2 688 . 62 MET HG2 H 2.54 . 2 689 . 62 MET HG3 H 2.08 . 2 690 . 62 MET HE H 1.78 . 1 691 . 62 MET CA C 58.99 . 1 692 . 62 MET CB C 31.18 . 1 693 . 62 MET CG C 32.01 . 1 694 . 62 MET CE C 17.66 . 1 695 . 62 MET N N 119.31 . 1 696 . 63 ALA H H 7.95 . 1 697 . 63 ALA HA H 4.25 . 1 698 . 63 ALA HB H 1.62 . 1 699 . 63 ALA CA C 55.04 . 1 700 . 63 ALA CB C 18.22 . 1 701 . 63 ALA N N 121.89 . 1 702 . 64 LYS H H 8.52 . 1 703 . 64 LYS HA H 3.98 . 1 704 . 64 LYS HB2 H 1.87 . 1 705 . 64 LYS HB3 H 1.87 . 1 706 . 64 LYS HG2 H 1.54 . 2 707 . 64 LYS HG3 H 1.33 . 2 708 . 64 LYS HD2 H 1.61 . 1 709 . 64 LYS HD3 H 1.61 . 1 710 . 64 LYS HE2 H 2.88 . 1 711 . 64 LYS HE3 H 2.88 . 1 712 . 64 LYS CA C 59.83 . 1 713 . 64 LYS CB C 31.99 . 1 714 . 64 LYS CG C 25.27 . 1 715 . 64 LYS CD C 29.29 . 1 716 . 64 LYS CE C 41.89 . 1 717 . 64 LYS N N 120.78 . 1 718 . 65 ALA H H 7.85 . 1 719 . 65 ALA HA H 4.18 . 1 720 . 65 ALA HB H 1.37 . 1 721 . 65 ALA CA C 54.44 . 1 722 . 65 ALA CB C 17.18 . 1 723 . 65 ALA N N 121.34 . 1 724 . 66 ASP H H 8.27 . 1 725 . 66 ASP HA H 4.79 . 1 726 . 66 ASP HB2 H 2.99 . 2 727 . 66 ASP HB3 H 2.96 . 2 728 . 66 ASP CA C 57.12 . 1 729 . 66 ASP CB C 42.57 . 1 730 . 66 ASP N N 118.89 . 1 731 . 67 LYS H H 8.15 . 1 732 . 67 LYS HA H 3.89 . 1 733 . 67 LYS HB2 H 1.99 . 2 734 . 67 LYS HB3 H 1.84 . 2 735 . 67 LYS HG2 H 1.31 . 1 736 . 67 LYS HG3 H 1.31 . 1 737 . 67 LYS HD2 H 1.62 . 1 738 . 67 LYS HD3 H 1.62 . 1 739 . 67 LYS HE2 H 2.94 . 1 740 . 67 LYS HE3 H 2.94 . 1 741 . 67 LYS CA C 59.52 . 1 742 . 67 LYS CB C 32.07 . 1 743 . 67 LYS CG C 24.84 . 1 744 . 67 LYS CD C 29.65 . 1 745 . 67 LYS CE C 42.07 . 1 746 . 67 LYS N N 119.17 . 1 747 . 68 ALA H H 7.39 . 1 748 . 68 ALA HA H 4.13 . 1 749 . 68 ALA HB H 1.41 . 1 750 . 68 ALA CA C 54.57 . 1 751 . 68 ALA CB C 17.38 . 1 752 . 68 ALA N N 119.29 . 1 753 . 69 ARG H H 7.89 . 1 754 . 69 ARG HA H 3.86 . 1 755 . 69 ARG HB2 H 2.36 . 2 756 . 69 ARG HB3 H 1.91 . 2 757 . 69 ARG HG2 H 1.81 . 2 758 . 69 ARG HG3 H 1.63 . 2 759 . 69 ARG HD2 H 3.05 . 2 760 . 69 ARG HD3 H 2.97 . 2 761 . 69 ARG CA C 59.08 . 1 762 . 69 ARG CB C 27.27 . 1 763 . 69 ARG CG C 24.90 . 1 764 . 69 ARG CD C 41.92 . 1 765 . 69 ARG N N 119.41 . 1 766 . 70 TYR H H 8.50 . 1 767 . 70 TYR HA H 3.81 . 1 768 . 70 TYR HB2 H 3.04 . 2 769 . 70 TYR HB3 H 2.94 . 2 770 . 70 TYR HD1 H 7.07 . 1 771 . 70 TYR HD2 H 7.07 . 1 772 . 70 TYR HE1 H 6.67 . 1 773 . 70 TYR HE2 H 6.67 . 1 774 . 70 TYR CA C 62.12 . 1 775 . 70 TYR CB C 38.88 . 1 776 . 70 TYR CD1 C 133.0 . 1 777 . 70 TYR CD2 C 133.0 . 1 778 . 70 TYR CE1 C 117.79 . 1 779 . 70 TYR CE2 C 117.79 . 1 780 . 70 TYR N N 120.32 . 1 781 . 71 GLU H H 8.37 . 1 782 . 71 GLU HA H 3.63 . 1 783 . 71 GLU HB2 H 2.00 . 2 784 . 71 GLU HB3 H 1.89 . 2 785 . 71 GLU HG2 H 2.61 . 1 786 . 71 GLU HG3 H 2.29 . 2 787 . 71 GLU CA C 58.98 . 1 788 . 71 GLU CB C 29.01 . 1 789 . 71 GLU CG C 36.50 . 1 790 . 71 GLU N N 115.48 . 1 791 . 72 ARG H H 7.95 . 1 792 . 72 ARG HA H 3.96 . 1 793 . 72 ARG HB2 H 1.86 . 1 794 . 72 ARG HB3 H 1.86 . 1 795 . 72 ARG HG2 H 1.61 . 2 796 . 72 ARG HG3 H 1.48 . 2 797 . 72 ARG HD2 H 3.13 . 1 798 . 72 ARG HD3 H 3.13 . 1 799 . 72 ARG CA C 59.18 . 1 800 . 72 ARG CB C 29.76 . 1 801 . 72 ARG CG C 27.02 . 1 802 . 72 ARG CD C 43.20 . 1 803 . 72 ARG N N 117.95 . 1 804 . 73 GLU H H 8.40 . 1 805 . 73 GLU HA H 3.87 . 1 806 . 73 GLU HG2 H 2.52 . 1 807 . 73 GLU HG3 H 2.05 . 2 808 . 73 GLU CA C 59.00 . 1 809 . 73 GLU CG C 36.96 . 1 810 . 73 GLU N N 118.27 . 1 811 . 74 MET H H 8.37 . 1 812 . 74 MET HA H 4.29 . 1 813 . 74 MET HB2 H 1.71 . 1 814 . 74 MET HB3 H 1.71 . 1 815 . 74 MET HG2 H 1.82 . 2 816 . 74 MET HG3 H 1.63 . 2 817 . 74 MET HE H 1.87 . 1 818 . 74 MET CA C 55.49 . 1 819 . 74 MET CB C 30.06 . 1 820 . 74 MET CG C 31.85 . 1 821 . 74 MET CE C 15.76 . 1 822 . 74 MET N N 115.82 . 1 823 . 75 LYS H H 7.43 . 1 824 . 75 LYS HA H 4.03 . 1 825 . 75 LYS HB2 H 1.84 . 1 826 . 75 LYS HB3 H 1.84 . 1 827 . 75 LYS HG2 H 1.53 . 2 828 . 75 LYS HG3 H 1.37 . 2 829 . 75 LYS HD2 H 1.56 . 1 830 . 75 LYS HD3 H 1.56 . 1 831 . 75 LYS HE2 H 2.83 . 1 832 . 75 LYS HE3 H 2.83 . 1 833 . 75 LYS CA C 58.30 . 1 834 . 75 LYS CB C 32.09 . 1 835 . 75 LYS CG C 25.10 . 1 836 . 75 LYS CD C 28.86 . 1 837 . 75 LYS CE C 41.68 . 1 838 . 75 LYS N N 117.32 . 1 839 . 76 THR H H 7.25 . 1 840 . 76 THR HA H 4.25 . 1 841 . 76 THR HB H 4.30 . 1 842 . 76 THR HG2 H 1.07 . 1 843 . 76 THR CA C 60.98 . 1 844 . 76 THR CB C 69.35 . 1 845 . 76 THR CG2 C 21.27 . 1 846 . 76 THR N N 122.04 . 1 847 . 77 TYR H H 7.38 . 1 848 . 77 TYR HA H 4.37 . 1 849 . 77 TYR HB2 H 2.92 . 2 850 . 77 TYR HB3 H 2.79 . 2 851 . 77 TYR HD1 H 6.95 . 1 852 . 77 TYR HD2 H 6.95 . 1 853 . 77 TYR HE1 H 6.60 . 1 854 . 77 TYR HE2 H 6.60 . 1 855 . 77 TYR CA C 58.04 . 1 856 . 77 TYR CB C 38.81 . 1 857 . 77 TYR CD1 C 132.9 . 1 858 . 77 TYR CD2 C 132.9 . 1 859 . 77 TYR CE1 C 117.27 . 1 860 . 77 TYR CE2 C 117.27 . 1 861 . 77 TYR N N 122.35 . 1 862 . 78 ILE H H 7.72 . 1 863 . 78 ILE HA H 4.13 . 1 864 . 78 ILE HB H 1.49 . 1 865 . 78 ILE HG12 H 1.28 . 2 866 . 78 ILE HG13 H 0.86 . 2 867 . 78 ILE HG2 H 0.64 . 1 868 . 78 ILE HD1 H 0.64 . 1 869 . 78 ILE CA C 56.91 . 1 870 . 78 ILE CB C 38.78 . 1 871 . 78 ILE CG1 C 26.56 . 1 872 . 78 ILE CG2 C 16.46 . 1 873 . 78 ILE CD1 C 11.98 . 1 874 . 78 ILE N N 111.14 . 1 875 . 79 PRO HA H 4.25 . 1 876 . 79 PRO HB2 H 2.18 . 2 877 . 79 PRO HB3 H 1.73 . 2 878 . 79 PRO HG2 H 1.84 . 2 879 . 79 PRO HG3 H 1.80 . 2 880 . 79 PRO HD2 H 3.43 . 2 881 . 79 PRO HD3 H 3.34 . 2 882 . 79 PRO CA C 60.79 . 1 883 . 79 PRO CB C 30.72 . 1 884 . 79 PRO CG C 26.96 . 1 885 . 79 PRO CD C 50.59 . 1 886 . 80 PRO HA H 4.25 . 1 887 . 80 PRO HB2 H 2.14 . 2 888 . 80 PRO HB3 H 1.73 . 2 889 . 80 PRO HG2 H 1.87 . 1 890 . 80 PRO HG3 H 1.87 . 1 891 . 80 PRO HD2 H 3.72 . 2 892 . 80 PRO HD3 H 3.48 . 2 893 . 80 PRO CA C 62.41 . 1 894 . 80 PRO CB C 31.83 . 1 895 . 80 PRO CG C 27.24 . 1 896 . 80 PRO CD C 50.50 . 1 897 . 81 LYS H H 8.33 . 1 898 . 81 LYS HA H 4.11 . 1 899 . 81 LYS HB2 H 1.62 . 1 900 . 81 LYS HB3 H 1.62 . 1 901 . 81 LYS HG2 H 1.27 . 1 902 . 81 LYS HG3 H 1.27 . 1 903 . 81 LYS HD2 H 1.50 . 1 904 . 81 LYS HD3 H 1.50 . 1 905 . 81 LYS HE2 H 2.83 . 1 906 . 81 LYS HE3 H 2.83 . 1 907 . 81 LYS CA C 56.31 . 1 908 . 81 LYS CB C 32.64 . 1 909 . 81 LYS CG C 24.67 . 1 910 . 81 LYS CD C 28.92 . 1 911 . 81 LYS CE C 42.01 . 1 912 . 81 LYS N N 120.23 . 1 913 . 82 GLY H H 8.40 . 1 914 . 82 GLY HA2 H 3.80 . 1 915 . 82 GLY HA3 H 3.80 . 1 916 . 82 GLY CA C 44.99 . 1 917 . 82 GLY N N 109.29 . 1 918 . 83 GLU H H 7.80 . 1 919 . 83 GLU HA H 4.01 . 1 920 . 83 GLU HB2 H 1.94 . 2 921 . 83 GLU HB3 H 1.72 . 2 922 . 83 GLU HG2 H 2.07 . 1 923 . 83 GLU HG3 H 2.07 . 1 924 . 83 GLU CA C 57.21 . 1 925 . 83 GLU CB C 30.64 . 1 926 . 83 GLU CG C 35.84 . 1 927 . 83 GLU N N 123.97 . 1 stop_ save_