data_6754 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and sidechain 1H, 13C, and 15N Chemical Shift Assignments for the PDZ domain of alpha syntrophin ; _BMRB_accession_number 6754 _BMRB_flat_file_name bmr6754.str _Entry_type original _Submission_date 2005-07-27 _Accession_date 2005-07-27 _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 Yan Jing . . 2 Wen Wenyu . . 3 Xu Weiguang . . 4 Long Jia-fu . . 5 Adams Marvin E. . 6 Froehner Stanley C. . 7 Zhang Mingjie . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 484 "13C chemical shifts" 266 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-01-29 original author . stop_ _Original_release_date 2007-01-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the split PH domain and distinct lipid-binding properties of the PH-PDZ supramodule of alpha-syntrophin. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16252003 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yan Jing . . 2 Wen Wenyu . . 3 Xu Weiguang . . 4 Long Jia-fu . . 5 Adams Marvin E. . 6 Froehner Stanley C. . 7 Zhang Mingjie . . stop_ _Journal_abbreviation 'EMBO J.' _Journal_volume 24 _Journal_issue 23 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3985 _Page_last 3995 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PDZ domain of alpha-syntrophin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PDZ domain' $PDZ_domain_of_alpha-syntrophin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PDZ_domain_of_alpha-syntrophin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PDZ domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; RRRVTVRKADAGGLGISIKG GRENKMPILISKIFKGLAAD QTEALFVGDAILSVNGEDLS SATHDEAVQALKKTGKEVVL EVKYMKE ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 ARG 3 ARG 4 VAL 5 THR 6 VAL 7 ARG 8 LYS 9 ALA 10 ASP 11 ALA 12 GLY 13 GLY 14 LEU 15 GLY 16 ILE 17 SER 18 ILE 19 LYS 20 GLY 21 GLY 22 ARG 23 GLU 24 ASN 25 LYS 26 MET 27 PRO 28 ILE 29 LEU 30 ILE 31 SER 32 LYS 33 ILE 34 PHE 35 LYS 36 GLY 37 LEU 38 ALA 39 ALA 40 ASP 41 GLN 42 THR 43 GLU 44 ALA 45 LEU 46 PHE 47 VAL 48 GLY 49 ASP 50 ALA 51 ILE 52 LEU 53 SER 54 VAL 55 ASN 56 GLY 57 GLU 58 ASP 59 LEU 60 SER 61 SER 62 ALA 63 THR 64 HIS 65 ASP 66 GLU 67 ALA 68 VAL 69 GLN 70 ALA 71 LEU 72 LYS 73 LYS 74 THR 75 GLY 76 LYS 77 GLU 78 VAL 79 VAL 80 LEU 81 GLU 82 VAL 83 LYS 84 TYR 85 MET 86 LYS 87 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 6752 PH-PDZ_tandem_of_alpha-syntrophin 100.00 263 100.00 100.00 2.35e-52 PDB 1QAV "Unexpected Modes Of Pdz Domain Scaffolding Revealed By Structure Of Nnos-Syntrophin Complex" 98.85 90 100.00 100.00 1.36e-52 PDB 1Z86 "Solution Structure Of The Pdz Domain Of Alpha-Syntrophin" 100.00 87 100.00 100.00 2.46e-53 PDB 1Z87 "Solution Structure Of The Split Ph-Pdz Supramodule Of Alpha- Syntrophin" 100.00 263 100.00 100.00 2.35e-52 PDB 2PDZ "Solution Structure Of The Syntrophin Pdz Domain In Complex With The Peptide Gvkeslv, Nmr, 15 Structures" 98.85 86 100.00 100.00 1.32e-52 PDB 4HOP "Crystal Structure Of The Computationally Designed Nnos-syntrophin Complex" 96.55 88 98.81 98.81 1.27e-49 DBJ BAE23334 "unnamed protein product [Mus musculus]" 100.00 499 100.00 100.00 7.83e-48 DBJ BAF84683 "unnamed protein product [Homo sapiens]" 100.00 505 97.70 98.85 2.91e-46 DBJ BAG63252 "unnamed protein product [Homo sapiens]" 100.00 430 97.70 98.85 7.25e-47 DBJ BAJ20452 "syntrophin, alpha 1 [synthetic construct]" 100.00 505 97.70 98.85 2.91e-46 GB AAA68937 "alpha-syntrophin [Oryctolagus cuniculus]" 100.00 505 100.00 100.00 3.35e-47 GB AAB36398 "alpha 1 syntrophin [Homo sapiens]" 100.00 505 97.70 98.85 1.89e-46 GB AAC50448 "alpha1-syntrophin [Homo sapiens]" 100.00 505 97.70 98.85 2.91e-46 GB AAC52119 "alpha-syntrophin [Mus musculus]" 100.00 503 100.00 100.00 8.35e-48 GB AAH18546 "Snta1 protein [Mus musculus]" 100.00 499 100.00 100.00 5.57e-48 PRF 2208351A syntrophin:ISOTYPE=alpha1 100.00 505 97.70 98.85 2.91e-46 PRF 2208451B syntrophin 100.00 503 98.85 98.85 1.03e-46 REF NP_001069366 "alpha-1-syntrophin [Bos taurus]" 98.85 505 98.84 98.84 5.91e-46 REF NP_001075802 "alpha-1-syntrophin [Oryctolagus cuniculus]" 100.00 505 100.00 100.00 3.35e-47 REF NP_001094371 "alpha-1-syntrophin [Rattus norvegicus]" 100.00 499 100.00 100.00 1.06e-47 REF NP_001253168 "alpha-1-syntrophin [Macaca mulatta]" 100.00 505 97.70 100.00 5.56e-46 REF NP_003089 "alpha-1-syntrophin [Homo sapiens]" 100.00 505 97.70 98.85 2.91e-46 SP Q0P5E6 "RecName: Full=Alpha-1-syntrophin [Bos taurus]" 98.85 505 98.84 98.84 5.91e-46 SP Q13424 "RecName: Full=Alpha-1-syntrophin; AltName: Full=59 kDa dystrophin-associated protein A1 acidic component 1; AltName: Full=Pro-T" 100.00 505 97.70 98.85 2.91e-46 SP Q28626 "RecName: Full=Alpha-1-syntrophin; AltName: Full=59 kDa dystrophin-associated protein A1 acidic component 1; AltName: Full=59-1 " 100.00 505 100.00 100.00 3.35e-47 SP Q61234 "RecName: Full=Alpha-1-syntrophin; AltName: Full=59 kDa dystrophin-associated protein A1 acidic component 1; AltName: Full=Syntr" 100.00 503 100.00 100.00 8.35e-48 TPG DAA23263 "TPA: alpha-1-syntrophin [Bos taurus]" 98.85 505 98.84 98.84 5.91e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PDZ_domain_of_alpha-syntrophin Mouse 10090 Eukaryota Metazoa Mus musculus 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 $PDZ_domain_of_alpha-syntrophin 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PDZ_domain_of_alpha-syntrophin 1 mM '[U-13C; U-15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PDZ_domain_of_alpha-syntrophin 1 mM [U-15N] stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_750MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_3D_15N-separated_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_15C-separated_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15C-separated NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 0.5 pH temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'PDZ domain' _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 1 ARG H H 8.6700 0.04 . 2 1 1 ARG HA H 4.3000 0.04 . 3 1 1 ARG HB2 H 1.8000 0.04 . 4 1 1 ARG HB3 H 1.7100 0.04 . 5 1 1 ARG HG2 H 1.4700 0.04 . 6 1 1 ARG HG3 H 1.4700 0.04 . 7 1 1 ARG HD2 H 3.2300 0.04 . 8 1 1 ARG HD3 H 3.2300 0.04 . 9 1 1 ARG CA C 56.6100 0.50 . 10 1 1 ARG CB C 29.4400 0.50 . 11 1 1 ARG CG C 25.6300 0.50 . 12 1 1 ARG CD C 43.5600 0.50 . 13 1 1 ARG N N 124.0200 0.40 . 14 2 2 ARG H H 9.3300 0.04 . 15 2 2 ARG HA H 4.8200 0.04 . 16 2 2 ARG HB2 H 1.8000 0.04 . 17 2 2 ARG HB3 H 1.7000 0.04 . 18 2 2 ARG HG2 H 1.6000 0.04 . 19 2 2 ARG HG3 H 1.4200 0.04 . 20 2 2 ARG HD2 H 3.1700 0.04 . 21 2 2 ARG HD3 H 3.1700 0.04 . 22 2 2 ARG CA C 56.6100 0.50 . 23 2 2 ARG CB C 32.0200 0.50 . 24 2 2 ARG CG C 28.0900 0.50 . 25 2 2 ARG CD C 43.9800 0.50 . 26 2 2 ARG N N 124.1800 0.40 . 27 3 3 ARG H H 8.5200 0.04 . 28 3 3 ARG HA H 5.1500 0.04 . 29 3 3 ARG HB2 H 1.6700 0.04 . 30 3 3 ARG HB3 H 1.6700 0.04 . 31 3 3 ARG HG2 H 1.4200 0.04 . 32 3 3 ARG HG3 H 1.4200 0.04 . 33 3 3 ARG HD2 H 3.1100 0.04 . 34 3 3 ARG HD3 H 3.1100 0.04 . 35 3 3 ARG CA C 55.4900 0.50 . 36 3 3 ARG CB C 32.3700 0.50 . 37 3 3 ARG CG C 28.4400 0.50 . 38 3 3 ARG CD C 43.8700 0.50 . 39 3 3 ARG N N 122.5300 0.40 . 40 4 4 VAL H H 9.2800 0.04 . 41 4 4 VAL HA H 4.3000 0.04 . 42 4 4 VAL HB H 1.8000 0.04 . 43 4 4 VAL HG1 H 0.8100 0.04 . 44 4 4 VAL CA C 62.0000 0.50 . 45 4 4 VAL CB C 36.8500 0.50 . 46 4 4 VAL CG1 C 21.5700 0.50 . 47 4 4 VAL CG2 C 21.2400 0.50 . 48 4 4 VAL N N 127.7400 0.40 . 49 5 5 THR H H 8.6700 0.04 . 50 5 5 THR HA H 4.9000 0.04 . 51 5 5 THR HB H 3.9700 0.04 . 52 5 5 THR HG2 H 0.9900 0.04 . 53 5 5 THR CA C 63.0800 0.50 . 54 5 5 THR CB C 69.6900 0.50 . 55 5 5 THR CG2 C 22.1300 0.50 . 56 5 5 THR N N 124.0200 0.40 . 57 6 6 VAL H H 9.4600 0.04 . 58 6 6 VAL HA H 4.0100 0.04 . 59 6 6 VAL HB H 1.9100 0.04 . 60 6 6 VAL HG1 H 0.8000 0.04 . 61 6 6 VAL HG2 H 0.7200 0.04 . 62 6 6 VAL CA C 61.4600 0.50 . 63 6 6 VAL CB C 33.7200 0.50 . 64 6 6 VAL CG1 C 21.9700 0.50 . 65 6 6 VAL CG2 C 23.2000 0.50 . 66 6 6 VAL N N 127.8300 0.40 . 67 7 7 ARG H H 8.3900 0.04 . 68 7 7 ARG HA H 4.9300 0.04 . 69 7 7 ARG HB2 H 1.8000 0.04 . 70 7 7 ARG HB3 H 1.6600 0.04 . 71 7 7 ARG HG2 H 1.5100 0.04 . 72 7 7 ARG HG3 H 1.5100 0.04 . 73 7 7 ARG HD2 H 3.1800 0.04 . 74 7 7 ARG HD3 H 3.1800 0.04 . 75 7 7 ARG CA C 55.4900 0.50 . 76 7 7 ARG CB C 31.0500 0.50 . 77 7 7 ARG CG C 28.5200 0.50 . 78 7 7 ARG CD C 43.6800 0.50 . 79 7 7 ARG N N 127.1000 0.40 . 80 8 8 LYS H H 8.6700 0.04 . 81 8 8 LYS HA H 4.0700 0.04 . 82 8 8 LYS HB2 H 1.8200 0.04 . 83 8 8 LYS HB3 H 1.6800 0.04 . 84 8 8 LYS HG2 H 1.1300 0.04 . 85 8 8 LYS HG3 H 1.1300 0.04 . 86 8 8 LYS HD2 H 1.5400 0.04 . 87 8 8 LYS HD3 H 1.3200 0.04 . 88 8 8 LYS HE2 H 2.8300 0.04 . 89 8 8 LYS HE3 H 2.8300 0.04 . 90 8 8 LYS CA C 56.9800 0.50 . 91 8 8 LYS CB C 33.9800 0.50 . 92 8 8 LYS CG C 24.91 0.50 . 93 8 8 LYS CD C 30.2600 0.50 . 94 8 8 LYS CE C 42.6100 0.50 . 95 8 8 LYS N N 122.4700 0.40 . 96 9 9 ALA H H 8.2800 0.04 . 97 9 9 ALA HA H 4.3400 0.04 . 98 9 9 ALA HB H 1.4100 0.04 . 99 9 9 ALA CA C 52.5700 0.50 . 100 9 9 ALA CB C 19.7800 0.50 . 101 9 9 ALA N N 123.4000 0.40 . 102 10 10 ASP H H 8.3700 0.04 . 103 10 10 ASP HA H 4.4300 0.04 . 104 10 10 ASP HB2 H 2.6600 0.04 . 105 10 10 ASP HB3 H 2.6600 0.04 . 106 10 10 ASP CA C 55.8600 0.50 . 107 10 10 ASP CB C 41.4700 0.50 . 108 10 10 ASP N N 118.9800 0.40 . 109 11 11 ALA H H 8.0600 0.04 . 110 11 11 ALA HA H 4.4200 0.04 . 111 11 11 ALA HB H 1.4000 0.04 . 112 11 11 ALA CA C 52.6600 0.50 . 113 11 11 ALA CB C 19.3600 0.50 . 114 11 11 ALA N N 121.0000 0.40 . 115 12 12 GLY H H 8.3010 0.04 . 116 12 12 GLY HA2 H 4.2600 0.04 . 117 12 12 GLY HA3 H 3.9000 0.04 . 118 12 12 GLY CA C 45.7900 0.50 . 119 12 12 GLY N N 107.3000 0.40 . 120 13 13 GLY H H 8.0500 0.04 . 121 13 13 GLY HA2 H 4.0400 0.04 . 122 13 13 GLY HA3 H 4.0400 0.04 . 123 13 13 GLY CA C 46.1700 0.50 . 124 13 13 GLY N N 107.5400 0.40 . 125 14 14 LEU HA H 4.1000 0.04 . 126 14 14 LEU HB2 H 1.8000 0.04 . 127 14 14 LEU HB3 H 1.5700 0.04 . 128 14 14 LEU HG H 1.7300 0.04 . 129 14 14 LEU HD1 H 0.9500 0.04 . 130 14 14 LEU HD2 H 0.8200 0.04 . 131 14 14 LEU CA C 57.3800 0.50 . 132 14 14 LEU CB C 43.7500 0.50 . 133 14 14 LEU CG C 27.9000 0.50 . 134 14 14 LEU CD1 C 26.2300 0.50 . 135 14 14 LEU CD2 C 25.2900 0.50 . 136 15 15 GLY H H 8.6100 0.04 . 137 15 15 GLY HA2 H 4.1100 0.04 . 138 15 15 GLY HA3 H 3.7700 0.04 . 139 15 15 GLY CA C 48.4100 0.50 . 140 15 15 GLY N N 104.2500 0.40 . 141 16 16 ILE H H 7.5900 0.04 . 142 16 16 ILE HA H 5.2100 0.04 . 143 16 16 ILE HB H 1.8300 0.04 . 144 16 16 ILE HG12 H 1.3100 0.04 . 145 16 16 ILE HG13 H 1.3100 0.04 . 146 16 16 ILE HG2 H 0.8000 0.04 . 147 16 16 ILE HD1 H 0.6400 0.04 . 148 16 16 ILE CA C 59.9100 0.50 . 149 16 16 ILE CB C 43.2000 0.50 . 150 16 16 ILE CG1 C 25.6100 0.50 . 151 16 16 ILE CG2 C 19.1000 0.50 . 152 16 16 ILE CD1 C 13.9400 0.50 . 153 16 16 ILE N N 113.5200 0.40 . 154 17 17 SER H H 8.5500 0.04 . 155 17 17 SER HA H 5.0100 0.04 . 156 17 17 SER HB2 H 3.9200 0.04 . 157 17 17 SER HB3 H 3.7000 0.04 . 158 17 17 SER CA C 57.6100 0.50 . 159 17 17 SER CB C 65.7400 0.50 . 160 17 17 SER N N 118.2500 0.40 . 161 18 18 ILE H H 8.5700 0.04 . 162 18 18 ILE HA H 5.6200 0.04 . 163 18 18 ILE HB H 1.7900 0.04 . 164 18 18 ILE HG12 H 1.3300 0.04 . 165 18 18 ILE HG13 H 0.8900 0.04 . 166 18 18 ILE HG2 H 0.6100 0.04 . 167 18 18 ILE HD1 H 0.4800 0.04 . 168 18 18 ILE CA C 59.2900 0.50 . 169 18 18 ILE CB C 43.5800 0.50 . 170 18 18 ILE CG1 C 25.9200 0.50 . 171 18 18 ILE CG2 C 19.5900 0.50 . 172 18 18 ILE CD1 C 15.5800 0.50 . 173 18 18 ILE N N 116.2500 0.40 . 174 19 19 LYS H H 9.3400 0.04 . 175 19 19 LYS HA H 4.8300 0.04 . 176 19 19 LYS HB2 H 1.9300 0.04 . 177 19 19 LYS HB3 H 1.7800 0.04 . 178 19 19 LYS HG2 H 1.3200 0.04 . 179 19 19 LYS HG3 H 1.1900 0.04 . 180 19 19 LYS HD2 H 1.6500 0.04 . 181 19 19 LYS HD3 H 1.6500 0.04 . 182 19 19 LYS HE2 H 2.9000 0.04 . 183 19 19 LYS HE3 H 2.9000 0.04 . 184 19 19 LYS CA C 54.9300 0.50 . 185 19 19 LYS CB C 36.9800 0.50 . 186 19 19 LYS CG C 22.4600 0.50 . 187 19 19 LYS CD C 29.9200 0.50 . 188 19 19 LYS CE C 42.4900 0.50 . 189 19 19 LYS N N 120.0100 0.40 . 190 20 20 GLY H H 8.7000 0.04 . 191 20 20 GLY HA2 H 5.1600 0.04 . 192 20 20 GLY HA3 H 3.7500 0.04 . 193 20 20 GLY CA C 45.2700 0.50 . 194 20 20 GLY N N 106.3800 0.40 . 195 21 21 GLY H H 7.0800 0.04 . 196 21 21 GLY HA2 H 4.8100 0.04 . 197 21 21 GLY HA3 H 3.7300 0.04 . 198 21 21 GLY CA C 44.6800 0.50 . 199 21 21 GLY N N 109.7500 0.40 . 200 22 22 ARG H H 8.5600 0.04 . 201 22 22 ARG HA H 4.0300 0.04 . 202 22 22 ARG HB2 H 1.7000 0.04 . 203 22 22 ARG HB3 H 1.5500 0.04 . 204 22 22 ARG HG2 H 1.5500 0.04 . 205 22 22 ARG HG3 H 1.5500 0.04 . 206 22 22 ARG HD2 H 3.2200 0.04 . 207 22 22 ARG HD3 H 3.2200 0.04 . 208 22 22 ARG CA C 60.1500 0.50 . 209 22 22 ARG CB C 30.7000 0.50 . 210 22 22 ARG CG C 27.0200 0.50 . 211 22 22 ARG CD C 43.4500 0.50 . 212 22 22 ARG N N 122.5000 0.40 . 213 23 23 GLU H H 7.1900 0.04 . 214 23 23 GLU HA H 4.3300 0.04 . 215 23 23 GLU HB2 H 2.1100 0.04 . 216 23 23 GLU HB3 H 2.1100 0.04 . 217 23 23 GLU HG2 H 2.4500 0.04 . 218 23 23 GLU HG3 H 2.4500 0.04 . 219 23 23 GLU CA C 59.2100 0.50 . 220 23 23 GLU CB C 28.0800 0.50 . 221 23 23 GLU CG C 36.2700 0.50 . 222 24 24 ASN H H 8.0500 0.04 . 223 24 24 ASN HA H 4.9900 0.04 . 224 24 24 ASN HB2 H 3.0500 0.04 . 225 24 24 ASN HB3 H 2.3100 0.04 . 226 24 24 ASN HD21 H 7.1900 0.04 . 227 24 24 ASN HD22 H 7.1900 0.04 . 228 24 24 ASN CA C 53.3900 0.50 . 229 24 24 ASN CB C 40.9500 0.50 . 230 24 24 ASN N N 118.7300 0.40 . 231 25 25 LYS H H 8.1600 0.04 . 232 25 25 LYS HA H 3.9100 0.04 . 233 25 25 LYS HB2 H 1.9800 0.04 . 234 25 25 LYS HB3 H 1.7100 0.04 . 235 25 25 LYS HG2 H 1.3700 0.04 . 236 25 25 LYS HG3 H 1.3700 0.04 . 237 25 25 LYS HD2 H 1.7100 0.04 . 238 25 25 LYS HD3 H 1.7100 0.04 . 239 25 25 LYS HE2 H 3.0500 0.04 . 240 25 25 LYS HE3 H 3.0500 0.04 . 241 25 25 LYS CA C 57.5400 0.50 . 242 25 25 LYS CB C 30.0400 0.50 . 243 25 25 LYS CG C 26.0900 0.50 . 244 25 25 LYS CD C 29.6200 0.50 . 245 25 25 LYS CE C 42.6500 0.50 . 246 25 25 LYS N N 115.5500 0.40 . 247 26 26 MET H H 7.4200 0.04 . 248 26 26 MET HA H 4.9900 0.04 . 249 26 26 MET HB2 H 2.3300 0.04 . 250 26 26 MET HB3 H 1.6900 0.04 . 251 26 26 MET HG2 H 2.7200 0.04 . 252 26 26 MET HG3 H 2.5800 0.04 . 253 26 26 MET HE H 2.1000 0.04 . 254 26 26 MET CA C 54.0000 0.50 . 255 26 26 MET CB C 37.9700 0.50 . 256 26 26 MET CG C 32.1770 0.50 . 257 26 26 MET N N 116.7300 0.40 . 258 27 27 PRO HA H 4.6700 0.04 . 259 27 27 PRO HB2 H 2.4000 0.04 . 260 27 27 PRO HB3 H 1.6900 0.04 . 261 27 27 PRO HD2 H 3.8100 0.04 . 262 27 27 PRO HD3 H 3.4500 0.04 . 263 27 27 PRO CA C 62.5700 0.50 . 264 27 27 PRO CB C 32.8000 0.50 . 265 28 28 ILE H H 8.4600 0.04 . 266 28 28 ILE HA H 4.3700 0.04 . 267 28 28 ILE HB H 2.4000 0.04 . 268 28 28 ILE HG12 H 1.9500 0.04 . 269 28 28 ILE HG13 H 1.2000 0.04 . 270 28 28 ILE HG2 H 0.7200 0.04 . 271 28 28 ILE HD1 H 0.5100 0.04 . 272 28 28 ILE CA C 58.7700 0.50 . 273 28 28 ILE CB C 34.6100 0.50 . 274 28 28 ILE CG1 C 26.4000 0.50 . 275 28 28 ILE CG2 C 18.9400 0.50 . 276 28 28 ILE CD1 C 9.4300 0.50 . 277 28 28 ILE N N 118.9600 0.40 . 278 29 29 LEU H H 8.6700 0.04 . 279 29 29 LEU HA H 5.2800 0.04 . 280 29 29 LEU HB2 H 1.4100 0.04 . 281 29 29 LEU HB3 H 1.0700 0.04 . 282 29 29 LEU HG H 1.5000 0.04 . 283 29 29 LEU HD1 H 0.7800 0.04 . 284 29 29 LEU HD2 H 0.7200 0.04 . 285 29 29 LEU CA C 53.2600 0.50 . 286 29 29 LEU CB C 46.4800 0.50 . 287 29 29 LEU CG C 26.9700 0.50 . 288 29 29 LEU CD1 C 26.7900 0.50 . 289 29 29 LEU CD2 C 24.3700 0.50 . 290 29 29 LEU N N 127.8300 0.40 . 291 30 30 ILE H H 9.1400 0.04 . 292 30 30 ILE HA H 4.1700 0.04 . 293 30 30 ILE HB H 2.2600 0.04 . 294 30 30 ILE HG12 H 1.9600 0.04 . 295 30 30 ILE HG13 H 1.9600 0.04 . 296 30 30 ILE HG2 H 0.8300 0.04 . 297 30 30 ILE HD1 H 0.9200 0.04 . 298 30 30 ILE CA C 64.4100 0.50 . 299 30 30 ILE CB C 37.6100 0.50 . 300 30 30 ILE CG1 C 29.0200 0.50 . 301 30 30 ILE CG2 C 18.4200 0.50 . 302 30 30 ILE CD1 C 13.7500 0.50 . 303 30 30 ILE N N 119.8100 0.40 . 304 31 31 SER H H 9.4100 0.04 . 305 31 31 SER HA H 4.5700 0.04 . 306 31 31 SER HB2 H 3.9100 0.04 . 307 31 31 SER HB3 H 3.3600 0.04 . 308 31 31 SER CA C 58.5600 0.50 . 309 31 31 SER CB C 65.1800 0.50 . 310 31 31 SER N N 125.7800 0.40 . 311 32 32 LYS H H 7.4000 0.04 . 312 32 32 LYS HA H 4.1900 0.04 . 313 32 32 LYS HB2 H 1.6500 0.04 . 314 32 32 LYS HB3 H 1.3700 0.04 . 315 32 32 LYS HG2 H 1.1500 0.04 . 316 32 32 LYS HG3 H 0.6900 0.04 . 317 32 32 LYS HD2 H 1.4200 0.04 . 318 32 32 LYS HD3 H 1.3000 0.04 . 319 32 32 LYS HE2 H 2.5500 0.04 . 320 32 32 LYS HE3 H 2.4400 0.04 . 321 32 32 LYS CA C 57.3500 0.50 . 322 32 32 LYS CB C 36.8500 0.50 . 323 32 32 LYS CG C 25.5100 0.50 . 324 32 32 LYS CD C 29.6000 0.50 . 325 32 32 LYS CE C 42.2500 0.50 . 326 32 32 LYS N N 121.5200 0.40 . 327 33 33 ILE H H 8.4600 0.04 . 328 33 33 ILE HA H 4.3900 0.04 . 329 33 33 ILE HB H 1.6600 0.04 . 330 33 33 ILE HG12 H 1.3800 0.04 . 331 33 33 ILE HG13 H 1.3800 0.04 . 332 33 33 ILE HG2 H 0.7800 0.04 . 333 33 33 ILE HD1 H 0.6000 0.04 . 334 33 33 ILE CA C 60.3700 0.50 . 335 33 33 ILE CB C 39.6500 0.50 . 336 33 33 ILE CG1 C 28.3200 0.50 . 337 33 33 ILE CG2 C 17.9400 0.50 . 338 33 33 ILE CD1 C 13.7500 0.50 . 339 33 33 ILE N N 124.7800 0.40 . 340 34 34 PHE H H 8.2900 0.04 . 341 34 34 PHE HA H 4.3900 0.04 . 342 34 34 PHE HB2 H 3.1300 0.04 . 343 34 34 PHE HB3 H 2.7900 0.04 . 344 34 34 PHE HD1 H 7.0800 0.04 . 345 34 34 PHE HE1 H 7.3200 0.04 . 346 34 34 PHE HZ H 7.2600 0.04 . 347 34 34 PHE CA C 58.5300 0.50 . 348 34 34 PHE CB C 39.2700 0.50 . 349 34 34 PHE N N 126.4400 0.40 . 350 35 35 LYS H H 8.9800 0.04 . 351 35 35 LYS HA H 4.2900 0.04 . 352 35 35 LYS HB2 H 1.8900 0.04 . 353 35 35 LYS HB3 H 1.8100 0.04 . 354 35 35 LYS HG2 H 1.6800 0.04 . 355 35 35 LYS HG3 H 1.6300 0.04 . 356 35 35 LYS HD2 H 1.9800 0.04 . 357 35 35 LYS HD3 H 1.9800 0.04 . 358 35 35 LYS HE2 H 3.0800 0.04 . 359 35 35 LYS HE3 H 3.0800 0.04 . 360 35 35 LYS CA C 57.3501 0.50 . 361 35 35 LYS CB C 31.0000 0.50 . 362 35 35 LYS CG C 27.9200 0.50 . 363 35 35 LYS CD C 30.8300 0.50 . 364 35 35 LYS CE C 43.6400 0.50 . 365 35 35 LYS N N 127.9200 0.40 . 366 36 36 GLY H H 8.2850 0.04 . 367 36 36 GLY HA2 H 3.9900 0.04 . 368 36 36 GLY HA3 H 3.8600 0.04 . 369 36 36 GLY CA C 45.8000 0.50 . 370 36 36 GLY N N 109.8000 0.40 . 371 37 37 LEU H H 7.1300 0.04 . 372 37 37 LEU HA H 4.2200 0.04 . 373 37 37 LEU HB2 H 1.9400 0.04 . 374 37 37 LEU HB3 H 1.8000 0.04 . 375 37 37 LEU HG H 1.6200 0.04 . 376 37 37 LEU HD1 H 0.9100 0.04 . 377 37 37 LEU HD2 H 0.8300 0.04 . 378 37 37 LEU CA C 55.4900 0.50 . 379 37 37 LEU CB C 41.6900 0.50 . 380 37 37 LEU CG C 27.7200 0.50 . 381 37 37 LEU CD1 C 25.3300 0.50 . 382 37 37 LEU CD2 C 23.9900 0.50 . 383 37 37 LEU N N 120.3100 0.40 . 384 38 38 ALA H H 7.7300 0.04 . 385 38 38 ALA HA H 3.9600 0.04 . 386 38 38 ALA HB H 1.4000 0.04 . 387 38 38 ALA CA C 57.1700 0.50 . 388 38 38 ALA CB C 20.0800 0.50 . 389 38 38 ALA N N 118.2100 0.40 . 390 39 39 ALA H H 8.1700 0.04 . 391 39 39 ALA HA H 3.9900 0.04 . 392 39 39 ALA HB H 1.3400 0.04 . 393 39 39 ALA CA C 55.6600 0.50 . 394 39 39 ALA CB C 19.6800 0.50 . 395 39 39 ALA N N 118.4300 0.40 . 396 40 40 ASP H H 9.0800 0.04 . 397 40 40 ASP HA H 4.2600 0.04 . 398 40 40 ASP HB2 H 2.8300 0.04 . 399 40 40 ASP HB3 H 2.8300 0.04 . 400 40 40 ASP CA C 57.6100 0.50 . 401 40 40 ASP CB C 43.3100 0.50 . 402 40 40 ASP N N 124.1400 0.40 . 403 41 41 GLN H H 7.9300 0.04 . 404 41 41 GLN HA H 4.1000 0.04 . 405 41 41 GLN HB2 H 2.2100 0.04 . 406 41 41 GLN HB3 H 2.0700 0.04 . 407 41 41 GLN HG2 H 2.4500 0.04 . 408 41 41 GLN HG3 H 2.3800 0.04 . 409 41 41 GLN CA C 58.4700 0.50 . 410 41 41 GLN CB C 29.2100 0.50 . 411 41 41 GLN CG C 34.5900 0.50 . 412 41 41 GLN N N 114.3400 0.40 . 413 42 42 THR H H 7.4100 0.04 . 414 42 42 THR HA H 4.1400 0.04 . 415 42 42 THR HB H 4.2100 0.04 . 416 42 42 THR HG2 H 1.4900 0.04 . 417 42 42 THR CA C 64.8100 0.50 . 418 42 42 THR CB C 70.6500 0.50 . 419 42 42 THR CG2 C 23.2400 0.50 . 420 42 42 THR N N 107.1000 0.40 . 421 43 43 GLU H H 7.6700 0.04 . 422 43 43 GLU HA H 4.0000 0.04 . 423 43 43 GLU HB2 H 2.2100 0.04 . 424 43 43 GLU HB3 H 2.2100 0.04 . 425 43 43 GLU HG2 H 2.2100 0.04 . 426 43 43 GLU HG3 H 2.2100 0.04 . 427 43 43 GLU CA C 58.1000 0.50 . 428 43 43 GLU CB C 28.6000 0.50 . 429 43 43 GLU CG C 37.4400 0.50 . 430 43 43 GLU N N 115.5300 0.40 . 431 44 44 ALA H H 7.8200 0.04 . 432 44 44 ALA HA H 4.5100 0.04 . 433 44 44 ALA HB H 1.2600 0.04 . 434 44 44 ALA CA C 52.2900 0.50 . 435 44 44 ALA CB C 22.6600 0.50 . 436 44 44 ALA N N 118.8800 0.40 . 437 45 45 LEU H H 7.4200 0.04 . 438 45 45 LEU HA H 4.3400 0.04 . 439 45 45 LEU HB2 H 1.2900 0.04 . 440 45 45 LEU HB3 H 1.0600 0.04 . 441 45 45 LEU HG H 1.4200 0.04 . 442 45 45 LEU HD1 H 0.8100 0.04 . 443 45 45 LEU HD2 H 0.6900 0.04 . 444 45 45 LEU CA C 53.4300 0.50 . 445 45 45 LEU CB C 46.9200 0.50 . 446 45 45 LEU CD1 C 25.4800 0.50 . 447 45 45 LEU CD2 C 26.7900 0.50 . 448 45 45 LEU N N 119.2400 0.40 . 449 46 46 PHE H H 9.2700 0.04 . 450 46 46 PHE HA H 4.6300 0.04 . 451 46 46 PHE HB2 H 3.1000 0.04 . 452 46 46 PHE HB3 H 2.5200 0.04 . 453 46 46 PHE HD1 H 7.2000 0.04 . 454 46 46 PHE HE1 H 7.0000 0.04 . 455 46 46 PHE HZ H 6.7900 0.04 . 456 46 46 PHE CA C 56.9800 0.50 . 457 46 46 PHE CB C 42.8100 0.50 . 458 46 46 PHE N N 119.5200 0.40 . 459 47 47 VAL H H 8.6700 0.04 . 460 47 47 VAL HA H 3.4900 0.04 . 461 47 47 VAL HB H 1.9500 0.04 . 462 47 47 VAL HG1 H 0.9300 0.04 . 463 47 47 VAL CA C 65.7400 0.50 . 464 47 47 VAL CB C 31.4900 0.50 . 465 47 47 VAL CG1 C 23.4000 0.50 . 466 47 47 VAL CG2 C 21.9000 0.50 . 467 47 47 VAL N N 121.9100 0.40 . 468 48 48 GLY H H 8.7400 0.04 . 469 48 48 GLY HA2 H 4.4700 0.04 . 470 48 48 GLY HA3 H 3.4800 0.04 . 471 48 48 GLY CA C 45.2600 0.50 . 472 48 48 GLY N N 116.0200 0.40 . 473 49 49 ASP H H 8.2000 0.04 . 474 49 49 ASP HA H 5.0700 0.04 . 475 49 49 ASP HB2 H 3.1200 0.04 . 476 49 49 ASP HB3 H 2.1600 0.04 . 477 49 49 ASP CA C 56.1500 0.50 . 478 49 49 ASP CB C 42.6300 0.50 . 479 49 49 ASP N N 120.5700 0.40 . 480 50 50 ALA H H 9.1300 0.04 . 481 50 50 ALA HA H 5.4700 0.04 . 482 50 50 ALA HB H 1.3200 0.04 . 483 50 50 ALA CA C 50.2400 0.50 . 484 50 50 ALA CB C 20.4500 0.50 . 485 50 50 ALA N N 123.7600 0.40 . 486 51 51 ILE H H 8.8300 0.04 . 487 51 51 ILE HA H 4.2200 0.04 . 488 51 51 ILE HB H 1.6300 0.04 . 489 51 51 ILE HG12 H 1.3300 0.04 . 490 51 51 ILE HG13 H 1.3300 0.04 . 491 51 51 ILE HG2 H 0.7100 0.04 . 492 51 51 ILE HD1 H 0.6700 0.04 . 493 51 51 ILE CA C 62.3500 0.50 . 494 51 51 ILE CB C 38.5000 0.50 . 495 51 51 ILE CG1 C 25.9200 0.50 . 496 51 51 ILE CG2 C 19.9500 0.50 . 497 51 51 ILE CD1 C 13.9200 0.50 . 498 51 51 ILE N N 120.0800 0.40 . 499 52 52 LEU H H 9.2000 0.04 . 500 52 52 LEU HA H 4.2500 0.04 . 501 52 52 LEU HB2 H 1.4500 0.04 . 502 52 52 LEU HB3 H 1.4500 0.04 . 503 52 52 LEU HG H 1.6200 0.04 . 504 52 52 LEU HD1 H 0.7700 0.04 . 505 52 52 LEU CA C 55.5200 0.50 . 506 52 52 LEU CB C 43.0000 0.50 . 507 52 52 LEU CG C 27.4400 0.50 . 508 52 52 LEU CD1 C 25.2400 0.50 . 509 52 52 LEU CD2 C 23.8200 0.50 . 510 52 52 LEU N N 127.0300 0.40 . 511 53 53 SER H H 7.8400 0.04 . 512 53 53 SER HA H 5.2300 0.04 . 513 53 53 SER HB2 H 3.8700 0.04 . 514 53 53 SER HB3 H 3.3700 0.04 . 515 53 53 SER CA C 57.7800 0.50 . 516 53 53 SER CB C 65.9200 0.50 . 517 53 53 SER N N 110.9300 0.40 . 518 54 54 VAL H H 8.1700 0.04 . 519 54 54 VAL HA H 4.6400 0.04 . 520 54 54 VAL HB H 1.7700 0.04 . 521 54 54 VAL HG1 H 0.7600 0.04 . 522 54 54 VAL CA C 60.5500 0.50 . 523 54 54 VAL CB C 34.7900 0.50 . 524 54 54 VAL CG1 C 23.0600 0.50 . 525 54 54 VAL CG2 C 20.9800 0.50 . 526 54 54 VAL N N 118.2800 0.40 . 527 55 55 ASN H H 9.9600 0.04 . 528 55 55 ASN HA H 4.4700 0.04 . 529 55 55 ASN HB2 H 3.2300 0.04 . 530 55 55 ASN HB3 H 2.9600 0.04 . 531 55 55 ASN CA C 54.7000 0.50 . 532 55 55 ASN CB C 37.2200 0.50 . 533 55 55 ASN N N 128.2600 0.40 . 534 56 56 GLY H H 8.7600 0.04 . 535 56 56 GLY HA2 H 4.1900 0.04 . 536 56 56 GLY HA3 H 3.5700 0.04 . 537 56 56 GLY CA C 45.6900 0.50 . 538 56 56 GLY N N 102.7800 0.40 . 539 57 57 GLU H H 8.1400 0.04 . 540 57 57 GLU HA H 4.3800 0.04 . 541 57 57 GLU HB2 H 2.0500 0.04 . 542 57 57 GLU HB3 H 2.0500 0.04 . 543 57 57 GLU HG2 H 2.2400 0.04 . 544 57 57 GLU HG3 H 2.0500 0.04 . 545 57 57 GLU CA C 55.8600 0.50 . 546 57 57 GLU CB C 30.1400 0.50 . 547 57 57 GLU CG C 36.1300 0.50 . 548 57 57 GLU N N 122.7800 0.40 . 549 58 58 ASP H H 8.6000 0.04 . 550 58 58 ASP HA H 4.4300 0.04 . 551 58 58 ASP HB2 H 2.8100 0.04 . 552 58 58 ASP HB3 H 2.8100 0.04 . 553 58 58 ASP CA C 55.7600 0.50 . 554 58 58 ASP CB C 42.0900 0.50 . 555 58 58 ASP N N 125.7600 0.40 . 556 59 59 LEU H H 8.7200 0.04 . 557 59 59 LEU HA H 4.7000 0.04 . 558 59 59 LEU HB2 H 1.8400 0.04 . 559 59 59 LEU HB3 H 1.2600 0.04 . 560 59 59 LEU HG H 1.6900 0.04 . 561 59 59 LEU HD1 H 0.7000 0.04 . 562 59 59 LEU CA C 54.1800 0.50 . 563 59 59 LEU N N 128.0200 0.40 . 564 60 60 SER H H 9.0100 0.04 . 565 60 60 SER HA H 4.2600 0.04 . 566 60 60 SER HB2 H 4.0900 0.04 . 567 60 60 SER HB3 H 4.0200 0.04 . 568 60 60 SER CA C 62.9400 0.50 . 569 60 60 SER CB C 63.3700 0.50 . 570 60 60 SER N N 119.5000 0.40 . 571 61 61 SER H H 8.5100 0.04 . 572 61 61 SER HA H 4.7300 0.04 . 573 61 61 SER HB2 H 3.8700 0.04 . 574 61 61 SER HB3 H 3.8700 0.04 . 575 61 61 SER CA C 56.9800 0.50 . 576 61 61 SER CB C 64.2100 0.50 . 577 61 61 SER N N 115.5800 0.40 . 578 62 62 ALA H H 7.0600 0.04 . 579 62 62 ALA HA H 4.6000 0.04 . 580 62 62 ALA HB H 1.5300 0.04 . 581 62 62 ALA CA C 52.7200 0.50 . 582 62 62 ALA CB C 21.1200 0.50 . 583 62 62 ALA N N 123.4700 0.40 . 584 63 63 THR H H 8.6500 0.04 . 585 63 63 THR HA H 5.0100 0.04 . 586 63 63 THR HB H 4.8100 0.04 . 587 63 63 THR HG2 H 1.3200 0.04 . 588 63 63 THR CA C 61.2400 0.50 . 589 63 63 THR CB C 71.3300 0.50 . 590 63 63 THR CG2 C 22.8700 0.50 . 591 63 63 THR N N 112.2200 0.40 . 592 64 64 HIS H H 10.0800 0.04 . 593 64 64 HIS HA H 3.8700 0.04 . 594 64 64 HIS HB2 H 3.5800 0.04 . 595 64 64 HIS HB3 H 3.2200 0.04 . 596 64 64 HIS HD2 H 7.0300 0.04 . 597 64 64 HIS HE1 H 8.5900 0.04 . 598 64 64 HIS CA C 62.5700 0.50 . 599 64 64 HIS CB C 29.4700 0.50 . 600 64 64 HIS N N 122.1200 0.40 . 601 65 65 ASP H H 8.9100 0.04 . 602 65 65 ASP HA H 4.3400 0.04 . 603 65 65 ASP HB2 H 2.6800 0.04 . 604 65 65 ASP HB3 H 2.6100 0.04 . 605 65 65 ASP CA C 57.9100 0.50 . 606 65 65 ASP CB C 41.5100 0.50 . 607 65 65 ASP N N 115.5200 0.40 . 608 66 66 GLU H H 7.8300 0.04 . 609 66 66 GLU HA H 3.8800 0.04 . 610 66 66 GLU HB2 H 2.3800 0.04 . 611 66 66 GLU HB3 H 1.8800 0.04 . 612 66 66 GLU HG2 H 2.3100 0.04 . 613 66 66 GLU HG3 H 2.3100 0.04 . 614 66 66 GLU CA C 59.5900 0.50 . 615 66 66 GLU CB C 30.5900 0.50 . 616 66 66 GLU CG C 37.8000 0.50 . 617 66 66 GLU N N 119.1900 0.40 . 618 67 67 ALA H H 8.1700 0.04 . 619 67 67 ALA HA H 4.0000 0.04 . 620 67 67 ALA HB H 1.3500 0.04 . 621 67 67 ALA CA C 55.6600 0.50 . 622 67 67 ALA CB C 19.6800 0.50 . 623 67 67 ALA N N 122.7900 0.40 . 624 68 68 VAL H H 8.3700 0.04 . 625 68 68 VAL HA H 3.3500 0.04 . 626 68 68 VAL HB H 2.1400 0.04 . 627 68 68 VAL HG1 H 0.9000 0.04 . 628 68 68 VAL HG2 H 0.8400 0.04 . 629 68 68 VAL CA C 67.5400 0.50 . 630 68 68 VAL CB C 32.3800 0.50 . 631 68 68 VAL CG1 C 21.5600 0.50 . 632 68 68 VAL CG2 C 23.5700 0.50 . 633 68 68 VAL N N 118.0100 0.40 . 634 69 69 GLN H H 7.9400 0.04 . 635 69 69 GLN HA H 3.9600 0.04 . 636 69 69 GLN HB2 H 2.1000 0.04 . 637 69 69 GLN HB3 H 2.1000 0.04 . 638 69 69 GLN HG2 H 2.5000 0.04 . 639 69 69 GLN HG3 H 2.5000 0.04 . 640 69 69 GLN CA C 59.0300 0.50 . 641 69 69 GLN CB C 28.5500 0.50 . 642 69 69 GLN CG C 34.0500 0.50 . 643 69 69 GLN N N 116.8100 0.40 . 644 70 70 ALA H H 7.9500 0.04 . 645 70 70 ALA HA H 4.0900 0.04 . 646 70 70 ALA HB H 1.4200 0.04 . 647 70 70 ALA CA C 55.3700 0.50 . 648 70 70 ALA CB C 18.4000 0.50 . 649 70 70 ALA N N 121.4400 0.40 . 650 71 71 LEU H H 7.9600 0.04 . 651 71 71 LEU HA H 3.9600 0.04 . 652 71 71 LEU HB2 H 1.9000 0.04 . 653 71 71 LEU HB3 H 1.4200 0.04 . 654 71 71 LEU HG H 1.7700 0.04 . 655 71 71 LEU HD1 H 0.6900 0.04 . 656 71 71 LEU CA C 57.5400 0.50 . 657 71 71 LEU CB C 41.8900 0.50 . 658 71 71 LEU CG C 27.9000 0.50 . 659 71 71 LEU CD1 C 25.9900 0.50 . 660 71 71 LEU CD2 C 23.4300 0.50 . 661 71 71 LEU N N 114.9700 0.40 . 662 72 72 LYS H H 7.9700 0.04 . 663 72 72 LYS HA H 4.1700 0.04 . 664 72 72 LYS HB2 H 1.9300 0.04 . 665 72 72 LYS HB3 H 1.9300 0.04 . 666 72 72 LYS HG2 H 1.5700 0.04 . 667 72 72 LYS HG3 H 1.4800 0.04 . 668 72 72 LYS HD2 H 1.6300 0.04 . 669 72 72 LYS HD3 H 1.6300 0.04 . 670 72 72 LYS HE2 H 2.9300 0.04 . 671 72 72 LYS HE3 H 2.9300 0.04 . 672 72 72 LYS CA C 58.8400 0.50 . 673 72 72 LYS CB C 33.3000 0.50 . 674 72 72 LYS CG C 25.9900 0.50 . 675 72 72 LYS CD C 29.8900 0.50 . 676 72 72 LYS CE C 42.2900 0.50 . 677 72 72 LYS N N 120.5100 0.40 . 678 73 73 LYS H H 7.4000 0.04 . 679 73 73 LYS HA H 4.4200 0.04 . 680 73 73 LYS HB2 H 1.9400 0.04 . 681 73 73 LYS HB3 H 1.8100 0.04 . 682 73 73 LYS HG2 H 1.5500 0.04 . 683 73 73 LYS HG3 H 1.5500 0.04 . 684 73 73 LYS HD2 H 1.6700 0.04 . 685 73 73 LYS HD3 H 1.6700 0.04 . 686 73 73 LYS HE2 H 2.9700 0.04 . 687 73 73 LYS HE3 H 2.9700 0.04 . 688 73 73 LYS CA C 56.6100 0.50 . 689 73 73 LYS CB C 32.7900 0.50 . 690 73 73 LYS CG C 25.4800 0.50 . 691 73 73 LYS CD C 29.7300 0.50 . 692 73 73 LYS CE C 42.3900 0.50 . 693 73 73 LYS N N 118.7900 0.40 . 694 74 74 THR H H 7.4000 0.04 . 695 74 74 THR HA H 4.2100 0.04 . 696 74 74 THR HB H 4.2100 0.04 . 697 74 74 THR HG2 H 1.3100 0.04 . 698 74 74 THR CA C 62.0000 0.50 . 699 74 74 THR CB C 72.1100 0.50 . 700 74 74 THR CG2 C 22.7000 0.50 . 701 74 74 THR N N 110.4000 0.40 . 702 75 75 GLY H H 8.5100 0.04 . 703 75 75 GLY HA2 H 4.2900 0.04 . 704 75 75 GLY HA3 H 3.8300 0.04 . 705 75 75 GLY CA C 44.7000 0.50 . 706 75 75 GLY N N 110.2500 0.40 . 707 76 76 LYS H H 8.2520 0.04 . 708 76 76 LYS HA H 4.0900 0.04 . 709 76 76 LYS HB2 H 1.8700 0.04 . 710 76 76 LYS HB3 H 1.8500 0.04 . 711 76 76 LYS HG2 H 1.5700 0.04 . 712 76 76 LYS HG3 H 1.4700 0.04 . 713 76 76 LYS HD2 H 1.7200 0.04 . 714 76 76 LYS HD3 H 1.7200 0.04 . 715 76 76 LYS HE2 H 3.0200 0.04 . 716 76 76 LYS HE3 H 3.0200 0.04 . 717 76 76 LYS CA C 59.2100 0.50 . 718 76 76 LYS CB C 33.9800 0.50 . 719 76 76 LYS CD C 29.5500 0.50 . 720 76 76 LYS CE C 42.4200 0.50 . 721 76 76 LYS N N 119.4000 0.40 . 722 77 77 GLU H H 7.7900 0.04 . 723 77 77 GLU HA H 5.0000 0.04 . 724 77 77 GLU HB2 H 1.8500 0.04 . 725 77 77 GLU HB3 H 1.8500 0.04 . 726 77 77 GLU HG2 H 2.0200 0.04 . 727 77 77 GLU HG3 H 2.0200 0.04 . 728 77 77 GLU CA C 55.4900 0.50 . 729 77 77 GLU CB C 32.9300 0.50 . 730 77 77 GLU CG C 37.6200 0.50 . 731 77 77 GLU N N 115.9500 0.40 . 732 78 78 VAL H H 8.9400 0.04 . 733 78 78 VAL HA H 4.6200 0.04 . 734 78 78 VAL HB H 1.9100 0.04 . 735 78 78 VAL HG1 H 0.8700 0.04 . 736 78 78 VAL CA C 61.1200 0.50 . 737 78 78 VAL CB C 35.4300 0.50 . 738 78 78 VAL CG1 C 22.8500 0.50 . 739 78 78 VAL CG2 C 22.5800 0.50 . 740 78 78 VAL N N 125.0100 0.40 . 741 79 79 VAL H H 8.7100 0.04 . 742 79 79 VAL HA H 4.7000 0.04 . 743 79 79 VAL HB H 1.9800 0.04 . 744 79 79 VAL HG1 H 0.9500 0.04 . 745 79 79 VAL HG2 H 0.7500 0.04 . 746 79 79 VAL CA C 61.8200 0.50 . 747 79 79 VAL CB C 33.1200 0.50 . 748 79 79 VAL CG1 C 21.5700 0.50 . 749 79 79 VAL CG2 C 21.7500 0.50 . 750 79 79 VAL N N 126.2800 0.40 . 751 80 80 LEU H H 9.5300 0.04 . 752 80 80 LEU HA H 5.2000 0.04 . 753 80 80 LEU HB2 H 1.7800 0.04 . 754 80 80 LEU HB3 H 1.3300 0.04 . 755 80 80 LEU HG H 1.6400 0.04 . 756 80 80 LEU HD1 H 0.7700 0.04 . 757 80 80 LEU CA C 53.8200 0.50 . 758 80 80 LEU CB C 45.2400 0.50 . 759 80 80 LEU CG C 27.7500 0.50 . 760 80 80 LEU CD1 C 25.4700 0.50 . 761 80 80 LEU CD2 C 26.6000 0.50 . 762 80 80 LEU N N 130.5800 0.40 . 763 81 81 GLU H H 7.9000 0.04 . 764 81 81 GLU HA H 5.4900 0.04 . 765 81 81 GLU HB2 H 1.8900 0.04 . 766 81 81 GLU HB3 H 1.8900 0.04 . 767 81 81 GLU HG2 H 2.1800 0.04 . 768 81 81 GLU HG3 H 1.9600 0.04 . 769 81 81 GLU CA C 55.8600 0.50 . 770 81 81 GLU CB C 31.7900 0.50 . 771 81 81 GLU CG C 37.6100 0.50 . 772 81 81 GLU N N 120.7600 0.40 . 773 82 82 VAL H H 9.0400 0.04 . 774 82 82 VAL HA H 5.8600 0.04 . 775 82 82 VAL HB H 2.0400 0.04 . 776 82 82 VAL HG1 H 0.7900 0.04 . 777 82 82 VAL CA C 58.5300 0.50 . 778 82 82 VAL CB C 37.7800 0.50 . 779 82 82 VAL CG1 C 22.8300 0.50 . 780 82 82 VAL CG2 C 18.2400 0.50 . 781 82 82 VAL N N 116.7000 0.40 . 782 83 83 LYS H H 8.5300 0.04 . 783 83 83 LYS HA H 4.2200 0.04 . 784 83 83 LYS HB2 H 1.6300 0.04 . 785 83 83 LYS HB3 H 1.6300 0.04 . 786 83 83 LYS HG2 H 1.3200 0.04 . 787 83 83 LYS HG3 H 1.3200 0.04 . 788 83 83 LYS HE2 H 3.1300 0.04 . 789 83 83 LYS HE3 H 3.1300 0.04 . 790 83 83 LYS N N 118.5000 0.40 . 791 84 84 TYR H H 9.0400 0.04 . 792 84 84 TYR HA H 4.9500 0.04 . 793 84 84 TYR HB2 H 3.0500 0.04 . 794 84 84 TYR HB3 H 2.8300 0.04 . 795 84 84 TYR HD1 H 7.0200 0.04 . 796 84 84 TYR HD2 H 7.0200 0.04 . 797 84 84 TYR HE1 H 6.7900 0.04 . 798 84 84 TYR HE2 H 6.7900 0.04 . 799 84 84 TYR CA C 60.3400 0.50 . 800 84 84 TYR CB C 38.7100 0.50 . 801 84 84 TYR N N 128.4900 0.40 . 802 85 85 MET H H 7.8300 0.04 . 803 85 85 MET HA H 4.5700 0.04 . 804 85 85 MET HB2 H 2.5000 0.04 . 805 85 85 MET HB3 H 2.1000 0.04 . 806 85 85 MET HG2 H 1.8800 0.04 . 807 85 85 MET HG3 H 1.8800 0.04 . 808 85 85 MET CA C 55.1100 0.50 . 809 85 85 MET CB C 33.3000 0.50 . 810 85 85 MET CG C 33.3000 0.50 . 811 85 85 MET N N 126.7000 0.40 . 812 86 86 LYS H H 6.7800 0.04 . 813 86 86 LYS HA H 4.0400 0.04 . 814 86 86 LYS HB2 H 1.7200 0.04 . 815 86 86 LYS HB3 H 1.4700 0.04 . 816 86 86 LYS HG2 H 1.3600 0.04 . 817 86 86 LYS HG3 H 1.3600 0.04 . 818 86 86 LYS HE2 H 3.0400 0.04 . 819 86 86 LYS HE3 H 3.0400 0.04 . 820 86 86 LYS CA C 57.1600 0.50 . 821 86 86 LYS CB C 33.8600 0.50 . 822 86 86 LYS CG C 25.4200 0.50 . 823 86 86 LYS CE C 41.78 0.50 . 824 86 86 LYS N N 120.4400 0.40 . 825 87 87 GLU H H 7.9100 0.04 . 826 87 87 GLU HA H 4.0400 0.04 . 827 87 87 GLU HB2 H 2.0200 0.04 . 828 87 87 GLU HB3 H 1.8600 0.04 . 829 87 87 GLU HG2 H 2.1800 0.04 . 830 87 87 GLU HG3 H 2.1800 0.04 . 831 87 87 GLU CA C 58.6900 0.50 . 832 87 87 GLU CB C 31.8100 0.50 . 833 87 87 GLU CG C 37.2400 0.50 . 834 87 87 GLU N N 127.4600 0.40 . stop_ save_