data_15057 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structrue of C-terminal Bromodomain of Brd4 ; _BMRB_accession_number 15057 _BMRB_flat_file_name bmr15057.str _Entry_type original _Submission_date 2006-11-28 _Accession_date 2006-11-28 _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 Liu Y. . . 2 Wu J. H. . 3 Shi Y. Y. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 617 "13C chemical shifts" 433 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-24 original author . stop_ _Original_release_date 2008-06-24 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis and binding properties of the second bromodomain of Brd4 with acetylated histone tails' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18500820 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Y. . . 2 Wang X. . . 3 Zhang J. . . 4 Huang H. . . 5 Ding B. . . 6 Wu J. . . 7 Shi Y. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 47 _Journal_issue 24 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6403 _Page_last 6417 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Second bromodomain of Brd4 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Second bromodomain of Brd4' $Bromodomain-containing_protein_4 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Bromodomain-containing_protein_4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Bromodomain-containing_protein_4 _Molecular_mass . _Mol_thiol_state 'not available' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; EQLKCCSGILKEMFAKKHAA YAWPFYKPVDVEALGLHDYC DIIKHPMDMSTIKSKLEARE YRDAQEFGADVRLMFSNCYK YNPPDHEVVAMARKLQDVFE MRFAKMLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 GLN 3 LEU 4 LYS 5 CYS 6 CYS 7 SER 8 GLY 9 ILE 10 LEU 11 LYS 12 GLU 13 MET 14 PHE 15 ALA 16 LYS 17 LYS 18 HIS 19 ALA 20 ALA 21 TYR 22 ALA 23 TRP 24 PRO 25 PHE 26 TYR 27 LYS 28 PRO 29 VAL 30 ASP 31 VAL 32 GLU 33 ALA 34 LEU 35 GLY 36 LEU 37 HIS 38 ASP 39 TYR 40 CYS 41 ASP 42 ILE 43 ILE 44 LYS 45 HIS 46 PRO 47 MET 48 ASP 49 MET 50 SER 51 THR 52 ILE 53 LYS 54 SER 55 LYS 56 LEU 57 GLU 58 ALA 59 ARG 60 GLU 61 TYR 62 ARG 63 ASP 64 ALA 65 GLN 66 GLU 67 PHE 68 GLY 69 ALA 70 ASP 71 VAL 72 ARG 73 LEU 74 MET 75 PHE 76 SER 77 ASN 78 CYS 79 TYR 80 LYS 81 TYR 82 ASN 83 PRO 84 PRO 85 ASP 86 HIS 87 GLU 88 VAL 89 VAL 90 ALA 91 MET 92 ALA 93 ARG 94 LYS 95 LEU 96 GLN 97 ASP 98 VAL 99 PHE 100 GLU 101 MET 102 ARG 103 PHE 104 ALA 105 LYS 106 MET 107 LEU 108 GLU 109 HIS 110 HIS 111 HIS 112 HIS 113 HIS 114 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2I8N "Solution Structure Of The Second Bromodomain Of Brd4" 100.00 114 99.12 100.00 4.16e-78 PDB 2LSP "Solution Structures Of Brd4 Second Bromodomain With Nf-kb-k310ac Peptide" 92.98 128 100.00 100.00 2.46e-72 PDB 2MJV "Solution Structures Of Second Bromodomain Of Brd4 With Di-acetylated Twist Peptide" 92.98 128 100.00 100.00 2.46e-72 PDB 2OUO "Crystal Structure Of The Bromo Domain 2 In Human Bromodomain Containing Protein 4 (Brd4)" 92.98 130 100.00 100.00 2.11e-72 PDB 2YEM "Crystal Structure Of The Second Bromodomain Of Human Brd4 With The Inhibitor Gw841819x" 92.98 130 100.00 100.00 2.11e-72 PDB 3JVL "Crystal Structure Of Bromodomain 2 Of Mouse Brd4" 92.98 120 99.06 100.00 7.46e-72 PDB 3JVM "Crystal Structure Of Bromodomain 2 Of Mouse Brd4" 92.98 120 99.06 100.00 7.46e-72 PDB 4KV4 "Brd4 Bromodomain 2 In Complex With Acetylated Rel Peptide" 92.98 111 100.00 100.00 3.36e-72 PDB 4Z93 "Brd4 Bromodomain 2 In Complex With Gamma-carboline-containing Compound, Number 18" 92.98 112 98.11 98.11 8.95e-70 REF XP_006524755 "PREDICTED: bromodomain-containing protein 4 isoform X5 [Mus musculus]" 92.98 1253 99.06 100.00 2.41e-62 REF XP_006524756 "PREDICTED: bromodomain-containing protein 4 isoform X6 [Mus musculus]" 92.98 1252 99.06 100.00 2.41e-62 REF XP_008763395 "PREDICTED: bromodomain-containing protein 4 isoform X5 [Rattus norvegicus]" 92.98 1255 99.06 100.00 3.59e-62 REF XP_011244845 "PREDICTED: bromodomain-containing protein 4 isoform X5 [Mus musculus]" 92.98 1253 99.06 100.00 2.41e-62 REF XP_011382411 "PREDICTED: bromodomain-containing protein 4 isoform X3 [Pteropus vampyrus]" 92.98 1224 100.00 100.00 7.70e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Bromodomain-containing_protein_4 Human 9606 Eukaryota Metazoa Homo sapiens BRD4 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 $Bromodomain-containing_protein_4 'recombinant technology' bacteria Escherichia coli BL21(GOLD) pET22b(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '1.0mM 15N, 13C-labeled BRD4 C-terminal domain, 20mM phosphate buffer(pH6.0), 50mM NaCl, 5mM EDTA, 10%(v/v)D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Bromodomain-containing_protein_4 1.0 mM '[U-13C; U-15N]' 'phosphate buffer' 20 mM none NaCl 50 mM none EDTA 5 mM none D2O 10 '% v/v' none stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Vendor _Address _Electronic_address F.Delaglio . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3 loop_ _Vendor _Address _Electronic_address 'T.D.Goddard and D.G.Kneller' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CSI _Saveframe_category software _Name CSI _Version 1.0 loop_ _Vendor _Address _Electronic_address 'David S.Wishart' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_MOLMOL _Saveframe_category software _Name Molmol _Version 2K.2 loop_ _Vendor _Address _Electronic_address Koradi . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'A Brunger, P Adams, M Clore, P Gros, M Nilges and R Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample save_ save_2D_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample 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' 70 . mM pH 6.0 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label water C 13 protons ppm 4.80 external indirect . . . 0.25144 $citations $citations water H 1 protons ppm 4.80 external direct . . . 1.0 $citations $citations water N 15 protons ppm 4.80 external indirect . . . 0.10133 $citations $citations 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 13C-separated NOESY' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Second bromodomain of Brd4' _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 GLU HA H 4.322 0.01 1 2 1 1 GLU HB2 H 2.154 0.01 1 3 1 1 GLU HB3 H 1.977 0.01 1 4 1 1 GLU HG2 H 2.364 0.01 1 5 1 1 GLU HG3 H 2.322 0.01 1 6 1 1 GLU C C 177.311 0.1 1 7 1 1 GLU CA C 56.998 0.1 1 8 1 1 GLU CB C 29.854 0.1 1 9 1 1 GLU CG C 36.319 0.1 1 10 2 2 GLN H H 9.002 0.01 1 11 2 2 GLN HA H 4.007 0.01 1 12 2 2 GLN HB2 H 1.990 0.01 1 13 2 2 GLN HB3 H 1.990 0.01 1 14 2 2 GLN HG2 H 2.323 0.01 1 15 2 2 GLN HG3 H 2.177 0.01 1 16 2 2 GLN HE21 H 7.521 0.01 1 17 2 2 GLN HE22 H 6.931 0.01 1 18 2 2 GLN C C 178.188 0.1 1 19 2 2 GLN CA C 59.374 0.1 1 20 2 2 GLN CB C 28.883 0.1 1 21 2 2 GLN CG C 34.477 0.1 1 22 2 2 GLN N N 122.109 0.1 1 23 2 2 GLN NE2 N 111.522 0.1 1 24 3 3 LEU H H 8.821 0.01 1 25 3 3 LEU HA H 3.987 0.01 1 26 3 3 LEU HB2 H 1.872 0.01 1 27 3 3 LEU HB3 H 1.391 0.01 1 28 3 3 LEU HG H 1.526 0.01 1 29 3 3 LEU HD1 H 0.800 0.01 1 30 3 3 LEU HD2 H 0.647 0.01 1 31 3 3 LEU C C 179.713 0.1 1 32 3 3 LEU CA C 58.160 0.1 1 33 3 3 LEU CB C 40.360 0.1 1 34 3 3 LEU CD1 C 25.146 0.1 1 35 3 3 LEU CD2 C 22.770 0.1 1 36 3 3 LEU N N 121.088 0.1 1 37 4 4 LYS H H 7.870 0.01 1 38 4 4 LYS HA H 4.029 0.01 1 39 4 4 LYS HB2 H 1.895 0.01 1 40 4 4 LYS HB3 H 1.895 0.01 1 41 4 4 LYS HG2 H 1.464 0.01 1 42 4 4 LYS HG3 H 1.464 0.01 1 43 4 4 LYS HD2 H 1.663 0.01 1 44 4 4 LYS HD3 H 1.663 0.01 1 45 4 4 LYS HE2 H 2.928 0.01 1 46 4 4 LYS HE3 H 2.928 0.01 1 47 4 4 LYS C C 179.934 0.1 1 48 4 4 LYS CA C 59.606 0.1 1 49 4 4 LYS CB C 31.711 0.1 1 50 4 4 LYS CG C 25.216 0.1 1 51 4 4 LYS CD C 28.941 0.1 1 52 4 4 LYS CE C 42.245 0.1 1 53 4 4 LYS N N 122.374 0.1 1 54 5 5 CYS H H 8.076 0.01 1 55 5 5 CYS HA H 4.145 0.01 1 56 5 5 CYS HB2 H 3.091 0.01 1 57 5 5 CYS HB3 H 2.959 0.01 1 58 5 5 CYS C C 178.297 0.1 1 59 5 5 CYS CA C 62.445 0.1 1 60 5 5 CYS CB C 26.440 0.1 1 61 5 5 CYS N N 120.305 0.1 1 62 6 6 CYS H H 7.929 0.01 1 63 6 6 CYS HA H 3.611 0.01 1 64 6 6 CYS HB2 H 2.712 0.01 1 65 6 6 CYS HB3 H 0.338 0.01 1 66 6 6 CYS C C 175.761 0.1 1 67 6 6 CYS CA C 64.602 0.1 1 68 6 6 CYS CB C 25.253 0.1 1 69 6 6 CYS N N 119.288 0.1 1 70 7 7 SER H H 7.872 0.01 1 71 7 7 SER HA H 3.990 0.01 1 72 7 7 SER HB2 H 3.972 0.01 1 73 7 7 SER HB3 H 3.972 0.01 1 74 7 7 SER C C 176.961 0.1 1 75 7 7 SER CA C 61.390 0.1 1 76 7 7 SER CB C 62.231 0.1 1 77 7 7 SER N N 114.926 0.1 1 78 8 8 GLY H H 7.784 0.01 1 79 8 8 GLY HA2 H 4.023 0.01 1 80 8 8 GLY HA3 H 3.891 0.01 1 81 8 8 GLY C C 176.738 0.1 1 82 8 8 GLY CA C 47.162 0.1 1 83 8 8 GLY N N 108.649 0.1 1 84 9 9 ILE H H 7.902 0.01 1 85 9 9 ILE HA H 3.860 0.01 1 86 9 9 ILE HB H 2.223 0.01 1 87 9 9 ILE HG12 H 2.084 0.01 1 88 9 9 ILE HG13 H 2.084 0.01 1 89 9 9 ILE HG2 H 1.225 0.01 1 90 9 9 ILE HD1 H 0.962 0.01 1 91 9 9 ILE C C 177.522 0.1 1 92 9 9 ILE CA C 65.739 0.1 1 93 9 9 ILE CB C 37.772 0.1 1 94 9 9 ILE CG2 C 17.227 0.1 1 95 9 9 ILE CD1 C 14.099 0.1 1 96 9 9 ILE N N 124.469 0.1 1 97 10 10 LEU H H 8.116 0.01 1 98 10 10 LEU HA H 4.333 0.01 1 99 10 10 LEU HB2 H 2.207 0.01 1 100 10 10 LEU HB3 H 1.542 0.01 1 101 10 10 LEU HG H 2.022 0.01 1 102 10 10 LEU HD1 H 1.025 0.01 1 103 10 10 LEU HD2 H 1.025 0.01 1 104 10 10 LEU C C 178.539 0.1 1 105 10 10 LEU CA C 57.778 0.1 1 106 10 10 LEU CB C 42.178 0.1 1 107 10 10 LEU CG C 26.361 0.1 1 108 10 10 LEU CD1 C 23.609 0.1 1 109 10 10 LEU CD2 C 23.609 0.1 1 110 10 10 LEU N N 120.903 0.1 1 111 11 11 LYS H H 8.453 0.01 1 112 11 11 LYS HA H 4.113 0.01 1 113 11 11 LYS HB2 H 1.971 0.01 1 114 11 11 LYS HB3 H 1.971 0.01 1 115 11 11 LYS HG2 H 1.534 0.01 1 116 11 11 LYS HG3 H 1.378 0.01 1 117 11 11 LYS HD2 H 1.646 0.01 1 118 11 11 LYS HD3 H 1.646 0.01 1 119 11 11 LYS HE2 H 2.902 0.01 1 120 11 11 LYS HE3 H 2.902 0.01 1 121 11 11 LYS C C 179.918 0.1 1 122 11 11 LYS CA C 60.203 0.1 1 123 11 11 LYS CB C 32.407 0.1 1 124 11 11 LYS CG C 25.601 0.1 1 125 11 11 LYS CD C 29.326 0.1 1 126 11 11 LYS CE C 41.923 0.1 1 127 11 11 LYS N N 117.877 0.1 1 128 12 12 GLU H H 7.803 0.01 1 129 12 12 GLU HA H 4.253 0.01 1 130 12 12 GLU HB2 H 2.256 0.01 1 131 12 12 GLU HB3 H 2.198 0.01 1 132 12 12 GLU HG2 H 2.358 0.01 1 133 12 12 GLU HG3 H 2.268 0.01 1 134 12 12 GLU C C 179.212 0.1 1 135 12 12 GLU CA C 59.199 0.1 1 136 12 12 GLU CB C 27.940 0.1 1 137 12 12 GLU CG C 35.589 0.1 1 138 12 12 GLU N N 120.025 0.1 1 139 13 13 MET H H 8.120 0.01 1 140 13 13 MET HA H 3.779 0.01 1 141 13 13 MET HB2 H 2.197 0.01 1 142 13 13 MET HB3 H 2.197 0.01 1 143 13 13 MET HG2 H 3.002 0.01 1 144 13 13 MET HG3 H 3.002 0.01 1 145 13 13 MET HE H 1.830 0.01 1 146 13 13 MET C C 176.743 0.1 1 147 13 13 MET CA C 60.216 0.1 1 148 13 13 MET CB C 34.068 0.1 1 149 13 13 MET CG C 31.888 0.1 1 150 13 13 MET CE C 15.409 0.1 1 151 13 13 MET N N 118.020 0.1 1 152 14 14 PHE H H 7.769 0.01 1 153 14 14 PHE HA H 4.368 0.01 1 154 14 14 PHE HB2 H 3.277 0.01 1 155 14 14 PHE HB3 H 2.839 0.01 1 156 14 14 PHE HD1 H 7.109 0.01 1 157 14 14 PHE HD2 H 6.862 0.01 1 158 14 14 PHE HE1 H 6.978 0.01 1 159 14 14 PHE HE2 H 6.743 0.01 1 160 14 14 PHE HZ H 6.605 0.01 1 161 14 14 PHE C C 175.462 0.1 1 162 14 14 PHE CA C 60.417 0.1 1 163 14 14 PHE CB C 40.950 0.1 1 164 14 14 PHE N N 117.040 0.1 1 165 15 15 ALA H H 7.987 0.01 1 166 15 15 ALA HA H 4.381 0.01 1 167 15 15 ALA HB H 1.737 0.01 1 168 15 15 ALA C C 180.221 0.1 1 169 15 15 ALA CA C 53.094 0.1 1 170 15 15 ALA CB C 20.131 0.1 1 171 15 15 ALA N N 123.660 0.1 1 172 16 16 LYS H H 9.027 0.01 1 173 16 16 LYS HA H 4.053 0.01 1 174 16 16 LYS HB2 H 1.855 0.01 1 175 16 16 LYS HB3 H 1.855 0.01 1 176 16 16 LYS HG2 H 1.506 0.01 1 177 16 16 LYS HG3 H 1.506 0.01 1 178 16 16 LYS HD2 H 1.662 0.01 1 179 16 16 LYS HD3 H 1.662 0.01 1 180 16 16 LYS HE2 H 2.944 0.01 1 181 16 16 LYS HE3 H 2.944 0.01 1 182 16 16 LYS C C 179.094 0.1 1 183 16 16 LYS CA C 59.573 0.1 1 184 16 16 LYS CB C 31.630 0.1 1 185 16 16 LYS CG C 24.956 0.1 1 186 16 16 LYS CD C 28.738 0.1 1 187 16 16 LYS CE C 42.127 0.1 1 188 16 16 LYS N N 124.711 0.1 1 189 17 17 LYS H H 8.290 0.01 1 190 17 17 LYS HA H 4.002 0.01 1 191 17 17 LYS HB2 H 1.688 0.01 1 192 17 17 LYS HB3 H 1.270 0.01 1 193 17 17 LYS HG2 H 0.826 0.01 1 194 17 17 LYS HG3 H 0.396 0.01 1 195 17 17 LYS HD2 H 1.501 0.01 1 196 17 17 LYS HD3 H 1.501 0.01 1 197 17 17 LYS HE2 H 2.836 0.01 1 198 17 17 LYS HE3 H 2.836 0.01 1 199 17 17 LYS HZ H 7.922 0.01 1 200 17 17 LYS C C 176.936 0.1 1 201 17 17 LYS CA C 58.529 0.1 1 202 17 17 LYS CB C 31.544 0.1 1 203 17 17 LYS CG C 23.236 0.1 1 204 17 17 LYS CD C 29.138 0.1 1 205 17 17 LYS CE C 41.495 0.1 1 206 17 17 LYS N N 116.559 0.1 1 207 18 18 HIS H H 7.005 0.01 1 208 18 18 HIS HA H 4.562 0.01 1 209 18 18 HIS HB2 H 3.200 0.01 1 210 18 18 HIS HB3 H 2.769 0.01 1 211 18 18 HIS C C 175.081 0.1 1 212 18 18 HIS CA C 54.349 0.1 1 213 18 18 HIS CB C 31.237 0.1 1 214 18 18 HIS N N 115.657 0.1 1 215 19 19 ALA H H 7.596 0.01 1 216 19 19 ALA HA H 4.131 0.01 1 217 19 19 ALA HB H 1.557 0.01 1 218 19 19 ALA C C 178.841 0.1 1 219 19 19 ALA CA C 55.883 0.1 1 220 19 19 ALA CB C 19.672 0.1 1 221 19 19 ALA N N 122.301 0.1 1 222 20 20 ALA H H 8.498 0.01 1 223 20 20 ALA HA H 4.326 0.01 1 224 20 20 ALA HB H 1.535 0.01 1 225 20 20 ALA C C 178.083 0.1 1 226 20 20 ALA CA C 54.687 0.1 1 227 20 20 ALA CB C 18.805 0.1 1 228 20 20 ALA N N 116.854 0.1 1 229 21 21 TYR H H 6.972 0.01 1 230 21 21 TYR HA H 5.198 0.01 1 231 21 21 TYR HB2 H 3.620 0.01 1 232 21 21 TYR HB3 H 3.064 0.01 1 233 21 21 TYR C C 173.623 0.1 1 234 21 21 TYR CA C 54.613 0.1 1 235 21 21 TYR CB C 38.730 0.1 1 236 21 21 TYR N N 110.560 0.1 1 237 22 22 ALA H H 7.869 0.01 1 238 22 22 ALA HA H 4.715 0.01 1 239 22 22 ALA HB H 1.448 0.01 1 240 22 22 ALA C C 177.208 0.1 1 241 22 22 ALA CA C 52.313 0.1 1 242 22 22 ALA CB C 22.398 0.1 1 243 22 22 ALA N N 119.432 0.1 1 244 23 23 TRP H H 6.810 0.01 1 245 23 23 TRP HA H 2.528 0.01 1 246 23 23 TRP HB2 H 3.280 0.01 1 247 23 23 TRP HB3 H 2.941 0.01 1 248 23 23 TRP C C 175.333 0.1 1 249 23 23 TRP CA C 59.013 0.1 1 250 23 23 TRP CB C 27.339 0.1 1 251 23 23 TRP N N 114.681 0.1 1 252 24 24 PRO HA H 3.561 0.01 1 253 24 24 PRO HB2 H 1.228 0.01 1 254 24 24 PRO HB3 H -0.515 0.01 1 255 24 24 PRO HG2 H 0.875 0.01 1 256 24 24 PRO HG3 H 0.875 0.01 1 257 24 24 PRO C C 176.541 0.1 1 258 24 24 PRO CA C 64.932 0.1 1 259 24 24 PRO CB C 29.949 0.1 1 260 24 24 PRO CG C 27.567 0.1 1 261 24 24 PRO CD C 50.717 0.1 1 262 25 25 PHE H H 7.572 0.01 1 263 25 25 PHE HA H 4.437 0.01 1 264 25 25 PHE HB2 H 3.743 0.01 1 265 25 25 PHE HB3 H 2.709 0.01 1 266 25 25 PHE HD1 H 7.282 0.01 1 267 25 25 PHE HD2 H 7.282 0.01 1 268 25 25 PHE HE1 H 7.043 0.01 1 269 25 25 PHE HE2 H 7.043 0.01 1 270 25 25 PHE C C 175.279 0.1 1 271 25 25 PHE CA C 57.356 0.1 1 272 25 25 PHE CB C 38.104 0.1 1 273 25 25 PHE N N 113.432 0.1 1 274 26 26 TYR H H 7.265 0.01 1 275 26 26 TYR HA H 4.459 0.01 1 276 26 26 TYR HB2 H 3.456 0.01 1 277 26 26 TYR HB3 H 3.323 0.01 1 278 26 26 TYR HD1 H 7.103 0.01 1 279 26 26 TYR HD2 H 7.103 0.01 1 280 26 26 TYR HE1 H 6.746 0.01 1 281 26 26 TYR HE2 H 6.746 0.01 1 282 26 26 TYR C C 175.380 0.1 1 283 26 26 TYR CA C 57.922 0.1 1 284 26 26 TYR CB C 38.177 0.1 1 285 26 26 TYR N N 117.456 0.1 1 286 27 27 LYS H H 7.792 0.01 1 287 27 27 LYS HA H 4.938 0.01 1 288 27 27 LYS HB2 H 1.819 0.01 1 289 27 27 LYS HB3 H 1.605 0.01 1 290 27 27 LYS HG2 H 1.459 0.01 1 291 27 27 LYS HG3 H 1.459 0.01 1 292 27 27 LYS HD2 H 1.739 0.01 1 293 27 27 LYS HD3 H 1.739 0.01 1 294 27 27 LYS HE2 H 3.002 0.01 1 295 27 27 LYS HE3 H 3.002 0.01 1 296 27 27 LYS C C 172.694 0.1 1 297 27 27 LYS CA C 53.326 0.1 1 298 27 27 LYS CB C 33.729 0.1 1 299 27 27 LYS CG C 24.678 0.1 1 300 27 27 LYS CD C 29.063 0.1 1 301 27 27 LYS N N 115.373 0.1 1 302 28 28 PRO HA H 4.056 0.01 1 303 28 28 PRO HB2 H 2.192 0.01 1 304 28 28 PRO HB3 H 1.526 0.01 1 305 28 28 PRO HG2 H 2.013 0.01 1 306 28 28 PRO HG3 H 1.889 0.01 1 307 28 28 PRO HD2 H 3.657 0.01 1 308 28 28 PRO HD3 H 3.430 0.01 1 309 28 28 PRO C C 176.985 0.1 1 310 28 28 PRO CA C 63.038 0.1 1 311 28 28 PRO CB C 31.797 0.1 1 312 28 28 PRO CG C 27.243 0.1 1 313 28 28 PRO CD C 51.534 0.1 1 314 29 29 VAL H H 8.431 0.01 1 315 29 29 VAL HA H 3.324 0.01 1 316 29 29 VAL HB H 1.270 0.01 1 317 29 29 VAL HG1 H 0.709 0.01 1 318 29 29 VAL HG2 H 0.002 0.01 1 319 29 29 VAL C C 176.103 0.1 1 320 29 29 VAL CA C 63.960 0.1 1 321 29 29 VAL CB C 31.665 0.1 1 322 29 29 VAL CG1 C 20.586 0.1 1 323 29 29 VAL CG2 C 20.586 0.1 1 324 29 29 VAL N N 125.212 0.1 1 325 30 30 ASP H H 8.446 0.01 1 326 30 30 ASP HA H 4.515 0.01 1 327 30 30 ASP HB2 H 2.910 0.01 1 328 30 30 ASP HB3 H 2.353 0.01 1 329 30 30 ASP C C 175.370 0.1 1 330 30 30 ASP CA C 52.160 0.1 1 331 30 30 ASP CB C 39.638 0.1 1 332 30 30 ASP N N 128.854 0.1 1 333 31 31 VAL H H 7.600 0.01 1 334 31 31 VAL HA H 3.450 0.01 1 335 31 31 VAL HB H 2.180 0.01 1 336 31 31 VAL HG1 H 0.838 0.01 1 337 31 31 VAL HG2 H 0.838 0.01 1 338 31 31 VAL C C 177.529 0.1 1 339 31 31 VAL CA C 64.915 0.1 1 340 31 31 VAL CB C 31.197 0.1 1 341 31 31 VAL CG1 C 19.657 0.1 1 342 31 31 VAL CG2 C 19.657 0.1 1 343 31 31 VAL N N 119.475 0.1 1 344 32 32 GLU H H 8.177 0.01 1 345 32 32 GLU HA H 4.088 0.01 1 346 32 32 GLU HB2 H 1.984 0.01 1 347 32 32 GLU HB3 H 1.984 0.01 1 348 32 32 GLU HG2 H 2.245 0.01 1 349 32 32 GLU HG3 H 2.138 0.01 1 350 32 32 GLU C C 178.597 0.1 1 351 32 32 GLU CA C 57.863 0.1 1 352 32 32 GLU CB C 29.147 0.1 1 353 32 32 GLU CG C 36.091 0.1 1 354 32 32 GLU N N 119.210 0.1 1 355 33 33 ALA H H 7.701 0.01 1 356 33 33 ALA HA H 4.055 0.01 1 357 33 33 ALA HB H 1.320 0.01 1 358 33 33 ALA C C 179.451 0.1 1 359 33 33 ALA CA C 53.694 0.1 1 360 33 33 ALA CB C 18.939 0.1 1 361 33 33 ALA N N 123.347 0.1 1 362 34 34 LEU H H 7.838 0.01 1 363 34 34 LEU HA H 4.126 0.01 1 364 34 34 LEU HB2 H 1.513 0.01 1 365 34 34 LEU HB3 H 1.513 0.01 1 366 34 34 LEU HG H 1.655 0.01 1 367 34 34 LEU HD1 H 0.818 0.01 1 368 34 34 LEU HD2 H 0.818 0.01 1 369 34 34 LEU C C 177.648 0.1 1 370 34 34 LEU CA C 55.622 0.1 1 371 34 34 LEU CB C 42.452 0.1 1 372 34 34 LEU CG C 26.860 0.1 1 373 34 34 LEU CD1 C 23.101 0.1 1 374 34 34 LEU CD2 C 25.784 0.1 1 375 34 34 LEU N N 116.345 0.1 1 376 35 35 GLY H H 7.862 0.01 1 377 35 35 GLY HA2 H 3.933 0.01 1 378 35 35 GLY HA3 H 3.705 0.01 1 379 35 35 GLY C C 174.834 0.1 1 380 35 35 GLY CA C 46.243 0.1 1 381 35 35 GLY N N 109.649 0.1 1 382 36 36 LEU H H 7.735 0.01 1 383 36 36 LEU HA H 4.655 0.01 1 384 36 36 LEU HB2 H 1.642 0.01 1 385 36 36 LEU HB3 H 1.529 0.01 1 386 36 36 LEU HG H 1.414 0.01 1 387 36 36 LEU HD1 H 0.839 0.01 1 388 36 36 LEU HD2 H 0.651 0.01 1 389 36 36 LEU C C 177.382 0.1 1 390 36 36 LEU CA C 52.921 0.1 1 391 36 36 LEU CB C 40.785 0.1 1 392 36 36 LEU CG C 26.148 0.1 1 393 36 36 LEU CD1 C 22.397 0.1 1 394 36 36 LEU CD2 C 25.561 0.1 1 395 36 36 LEU N N 119.338 0.1 1 396 37 37 HIS H H 8.138 0.01 1 397 37 37 HIS HA H 4.494 0.1 1 398 37 37 HIS HB2 H 3.256 0.1 1 399 37 37 HIS HB3 H 3.179 0.1 1 400 37 37 HIS HD2 H 7.253 0.01 1 401 37 37 HIS C C 174.932 0.1 1 402 37 37 HIS CA C 57.607 0.01 1 403 37 37 HIS CB C 28.732 0.1 1 404 37 37 HIS N N 119.609 0.01 1 405 38 38 ASP H H 8.496 0.01 1 406 38 38 ASP HA H 4.645 0.01 1 407 38 38 ASP HB2 H 3.031 0.01 1 408 38 38 ASP HB3 H 2.587 0.01 1 409 38 38 ASP C C 177.487 0.1 1 410 38 38 ASP CA C 53.292 0.1 1 411 38 38 ASP CB C 40.572 0.1 1 412 38 38 ASP N N 116.708 0.1 1 413 39 39 TYR H H 7.666 0.01 1 414 39 39 TYR HA H 3.670 0.01 1 415 39 39 TYR HB2 H 2.776 0.01 1 416 39 39 TYR HB3 H 2.746 0.01 1 417 39 39 TYR HD1 H 5.986 0.01 1 418 39 39 TYR HD2 H 5.986 0.01 1 419 39 39 TYR HE1 H 6.136 0.01 1 420 39 39 TYR HE2 H 6.136 0.01 1 421 39 39 TYR C C 176.919 0.1 1 422 39 39 TYR CA C 63.453 0.1 1 423 39 39 TYR CB C 39.584 0.1 1 424 39 39 TYR N N 123.346 0.1 1 425 40 40 CYS H H 8.381 0.01 1 426 40 40 CYS HA H 4.312 0.01 1 427 40 40 CYS HB2 H 3.021 0.01 1 428 40 40 CYS HB3 H 2.765 0.01 1 429 40 40 CYS C C 174.946 0.1 1 430 40 40 CYS CA C 60.126 0.1 1 431 40 40 CYS CB C 26.932 0.1 1 432 40 40 CYS N N 113.047 0.1 1 433 41 41 ASP H H 7.388 0.01 1 434 41 41 ASP HA H 4.341 0.01 1 435 41 41 ASP HB2 H 2.719 0.01 1 436 41 41 ASP HB3 H 2.605 0.01 1 437 41 41 ASP C C 176.385 0.1 1 438 41 41 ASP CA C 55.891 0.1 1 439 41 41 ASP CB C 40.893 0.1 1 440 41 41 ASP N N 118.480 0.1 1 441 42 42 ILE H H 7.134 0.01 1 442 42 42 ILE HA H 3.819 0.01 1 443 42 42 ILE HB H 1.623 0.01 1 444 42 42 ILE HG12 H 1.553 0.01 1 445 42 42 ILE HG13 H 1.244 0.01 1 446 42 42 ILE HG2 H 0.862 0.01 1 447 42 42 ILE HD1 H 0.808 0.01 1 448 42 42 ILE C C 175.469 0.1 1 449 42 42 ILE CA C 62.121 0.1 1 450 42 42 ILE CB C 39.731 0.1 1 451 42 42 ILE CG1 C 27.676 0.1 1 452 42 42 ILE CG2 C 17.352 0.1 1 453 42 42 ILE CD1 C 12.169 0.1 1 454 42 42 ILE N N 118.766 0.1 1 455 43 43 ILE H H 8.434 0.01 1 456 43 43 ILE HA H 3.795 0.01 1 457 43 43 ILE HB H 1.221 0.01 1 458 43 43 ILE HG2 H 0.367 0.01 1 459 43 43 ILE HD1 H 0.602 0.01 1 460 43 43 ILE C C 173.526 0.1 1 461 43 43 ILE CA C 56.765 0.1 1 462 43 43 ILE CB C 33.841 0.1 1 463 43 43 ILE CG2 C 16.548 0.1 1 464 43 43 ILE CD1 C 9.790 0.1 1 465 43 43 ILE N N 122.216 0.1 1 466 44 44 LYS H H 7.731 0.01 1 467 44 44 LYS HA H 3.985 0.01 1 468 44 44 LYS HB2 H 1.395 0.01 1 469 44 44 LYS HB3 H 1.395 0.01 1 470 44 44 LYS HG2 H 1.278 0.01 1 471 44 44 LYS HG3 H 1.150 0.01 1 472 44 44 LYS HD2 H 1.436 0.01 1 473 44 44 LYS HD3 H 1.436 0.01 1 474 44 44 LYS HE2 H 2.840 0.01 1 475 44 44 LYS HE3 H 2.840 0.01 1 476 44 44 LYS C C 176.971 0.1 1 477 44 44 LYS CA C 56.104 0.1 1 478 44 44 LYS CB C 32.171 0.1 1 479 44 44 LYS CG C 24.628 0.1 1 480 44 44 LYS CD C 27.882 0.1 1 481 44 44 LYS CE C 42.177 0.1 1 482 44 44 LYS N N 122.968 0.1 1 483 45 45 HIS H H 8.259 0.01 1 484 45 45 HIS HA H 5.022 0.01 1 485 45 45 HIS HB2 H 3.082 0.01 1 486 45 45 HIS HB3 H 3.082 0.01 1 487 45 45 HIS C C 170.328 0.1 1 488 45 45 HIS CA C 51.909 0.1 1 489 45 45 HIS CB C 29.367 0.1 1 490 45 45 HIS N N 115.855 0.1 1 491 46 46 PRO HA H 3.961 0.01 1 492 46 46 PRO HB2 H 2.227 0.01 1 493 46 46 PRO HB3 H 1.917 0.01 1 494 46 46 PRO HG2 H 2.036 0.01 1 495 46 46 PRO HG3 H 1.819 0.01 1 496 46 46 PRO HD2 H 3.537 0.01 1 497 46 46 PRO HD3 H 3.304 0.01 1 498 46 46 PRO C C 174.622 0.1 1 499 46 46 PRO CA C 63.136 0.1 1 500 46 46 PRO CB C 32.156 0.1 1 501 46 46 PRO CG C 27.439 0.1 1 502 46 46 PRO CD C 50.348 0.1 1 503 47 47 MET H H 8.240 0.01 1 504 47 47 MET HA H 5.003 0.01 1 505 47 47 MET HB2 H 1.115 0.01 1 506 47 47 MET HB3 H 1.115 0.01 1 507 47 47 MET HG2 H 2.743 0.01 1 508 47 47 MET HG3 H 1.850 0.01 1 509 47 47 MET HE H 1.924 0.01 1 510 47 47 MET C C 172.373 0.1 1 511 47 47 MET CA C 53.783 0.1 1 512 47 47 MET CB C 31.552 0.1 1 513 47 47 MET CG C 30.872 0.1 1 514 47 47 MET CE C 13.925 0.1 1 515 47 47 MET N N 119.195 0.1 1 516 48 48 ASP H H 7.155 0.01 1 517 48 48 ASP HA H 4.725 0.01 1 518 48 48 ASP HB2 H 2.292 0.01 1 519 48 48 ASP HB3 H 2.210 0.01 1 520 48 48 ASP C C 174.052 0.1 1 521 48 48 ASP CA C 53.489 0.1 1 522 48 48 ASP CB C 44.508 0.1 1 523 48 48 ASP N N 119.595 0.1 1 524 49 49 MET H H 8.930 0.01 1 525 49 49 MET HA H 3.674 0.01 1 526 49 49 MET HB2 H 1.991 0.01 1 527 49 49 MET HB3 H 1.991 0.01 1 528 49 49 MET HG2 H 2.342 0.01 1 529 49 49 MET HG3 H 2.342 0.01 1 530 49 49 MET HE H 0.741 0.01 1 531 49 49 MET C C 177.417 0.1 1 532 49 49 MET CA C 60.844 0.1 1 533 49 49 MET CB C 35.264 0.1 1 534 49 49 MET CG C 31.802 0.1 1 535 49 49 MET CE C 15.528 0.1 1 536 49 49 MET N N 117.814 0.1 1 537 50 50 SER H H 8.744 0.01 1 538 50 50 SER HA H 4.430 0.01 1 539 50 50 SER HB2 H 4.306 0.01 1 540 50 50 SER HB3 H 4.148 0.01 1 541 50 50 SER C C 177.369 0.1 1 542 50 50 SER CA C 63.641 0.1 1 543 50 50 SER CB C 62.404 0.1 1 544 50 50 SER N N 119.523 0.1 1 545 51 51 THR H H 8.398 0.01 1 546 51 51 THR HA H 3.864 0.01 1 547 51 51 THR HB H 4.155 0.01 1 548 51 51 THR HG2 H 1.104 0.01 1 549 51 51 THR C C 176.218 0.1 1 550 51 51 THR CA C 67.140 0.1 1 551 51 51 THR CB C 67.541 0.1 1 552 51 51 THR CG2 C 21.094 0.1 1 553 51 51 THR N N 126.218 0.1 1 554 52 52 ILE H H 7.658 0.01 1 555 52 52 ILE HA H 4.096 0.01 1 556 52 52 ILE HB H 1.677 0.01 1 557 52 52 ILE HG12 H 1.853 0.01 1 558 52 52 ILE HG13 H 0.967 0.01 1 559 52 52 ILE HG2 H 1.095 0.01 1 560 52 52 ILE HD1 H 0.222 0.01 1 561 52 52 ILE C C 177.726 0.1 1 562 52 52 ILE CA C 65.243 0.1 1 563 52 52 ILE CB C 38.315 0.1 1 564 52 52 ILE CG1 C 29.388 0.1 1 565 52 52 ILE CG2 C 18.598 0.1 1 566 52 52 ILE CD1 C 14.114 0.1 1 567 52 52 ILE N N 123.129 0.1 1 568 53 53 LYS H H 8.391 0.01 1 569 53 53 LYS HA H 3.850 0.01 1 570 53 53 LYS HB2 H 2.239 0.01 1 571 53 53 LYS HB3 H 2.048 0.01 1 572 53 53 LYS HG2 H 1.437 0.01 1 573 53 53 LYS HG3 H 1.437 0.01 1 574 53 53 LYS HD2 H 1.468 0.01 1 575 53 53 LYS HD3 H 1.468 0.01 1 576 53 53 LYS HE2 H 2.758 0.01 1 577 53 53 LYS HE3 H 2.758 0.01 1 578 53 53 LYS C C 178.300 0.1 1 579 53 53 LYS CA C 60.594 0.1 1 580 53 53 LYS CB C 33.077 0.1 1 581 53 53 LYS CG C 24.818 0.1 1 582 53 53 LYS CD C 29.966 0.1 1 583 53 53 LYS CE C 41.740 0.1 1 584 53 53 LYS N N 120.589 0.1 1 585 54 54 SER H H 8.160 0.01 1 586 54 54 SER HA H 4.176 0.01 1 587 54 54 SER HB2 H 3.989 0.01 1 588 54 54 SER HB3 H 3.861 0.01 1 589 54 54 SER C C 177.241 0.1 1 590 54 54 SER CA C 61.808 0.1 1 591 54 54 SER CB C 63.430 0.1 1 592 54 54 SER N N 114.730 0.1 1 593 55 55 LYS H H 8.355 0.01 1 594 55 55 LYS HA H 3.775 0.01 1 595 55 55 LYS HB2 H 1.876 0.01 1 596 55 55 LYS HB3 H 0.751 0.01 1 597 55 55 LYS HE2 H 2.290 0.01 1 598 55 55 LYS HE3 H 2.290 0.01 1 599 55 55 LYS C C 178.941 0.1 1 600 55 55 LYS CA C 60.596 0.1 1 601 55 55 LYS CB C 31.599 0.1 1 602 55 55 LYS CG C 26.113 0.1 1 603 55 55 LYS CD C 29.585 0.1 1 604 55 55 LYS N N 123.994 0.1 1 605 56 56 LEU H H 8.708 0.01 1 606 56 56 LEU HA H 4.337 0.01 1 607 56 56 LEU HB2 H 2.137 0.01 1 608 56 56 LEU HB3 H 1.819 0.01 1 609 56 56 LEU HD1 H 0.958 0.01 1 610 56 56 LEU HD2 H 0.868 0.01 1 611 56 56 LEU C C 181.836 0.1 1 612 56 56 LEU CA C 58.190 0.1 1 613 56 56 LEU CB C 42.525 0.1 1 614 56 56 LEU CD1 C 26.116 0.1 1 615 56 56 LEU CD2 C 25.107 0.1 1 616 56 56 LEU N N 121.227 0.1 1 617 57 57 GLU H H 8.541 0.01 1 618 57 57 GLU HA H 3.946 0.01 1 619 57 57 GLU HB2 H 2.071 0.01 1 620 57 57 GLU HB3 H 2.071 0.01 1 621 57 57 GLU HG2 H 2.526 0.01 1 622 57 57 GLU HG3 H 2.253 0.01 1 623 57 57 GLU C C 177.792 0.1 1 624 57 57 GLU CA C 59.379 0.1 1 625 57 57 GLU CB C 28.929 0.1 1 626 57 57 GLU CG C 36.862 0.1 1 627 57 57 GLU N N 120.904 0.1 1 628 58 58 ALA H H 7.780 0.01 1 629 58 58 ALA HA H 4.312 0.01 1 630 58 58 ALA HB H 1.402 0.01 1 631 58 58 ALA C C 175.928 0.1 1 632 58 58 ALA CA C 51.965 0.1 1 633 58 58 ALA CB C 19.017 0.1 1 634 58 58 ALA N N 119.616 0.1 1 635 59 59 ARG H H 7.826 0.01 1 636 59 59 ARG HA H 4.141 0.01 1 637 59 59 ARG HB2 H 2.044 0.01 1 638 59 59 ARG HB3 H 1.917 0.01 1 639 59 59 ARG HG2 H 1.514 0.01 1 640 59 59 ARG HG3 H 1.514 0.01 1 641 59 59 ARG HD2 H 3.170 0.01 1 642 59 59 ARG HD3 H 3.170 0.01 1 643 59 59 ARG C C 176.593 0.1 1 644 59 59 ARG CA C 57.117 0.1 1 645 59 59 ARG CB C 25.966 0.1 1 646 59 59 ARG CG C 28.071 0.1 1 647 59 59 ARG CD C 43.462 0.1 1 648 59 59 ARG N N 114.752 0.1 1 649 60 60 GLU H H 8.351 0.01 1 650 60 60 GLU HA H 3.993 0.01 1 651 60 60 GLU HB2 H 1.805 0.01 1 652 60 60 GLU HB3 H 1.291 0.01 1 653 60 60 GLU HG2 H 2.089 0.01 1 654 60 60 GLU HG3 H 1.981 0.01 1 655 60 60 GLU C C 177.398 0.1 1 656 60 60 GLU CA C 57.614 0.1 1 657 60 60 GLU CB C 30.005 0.1 1 658 60 60 GLU CG C 37.054 0.1 1 659 60 60 GLU N N 115.220 0.1 1 660 61 61 TYR H H 7.210 0.01 1 661 61 61 TYR HA H 4.879 0.01 1 662 61 61 TYR HB2 H 3.107 0.01 1 663 61 61 TYR HB3 H 2.857 0.01 1 664 61 61 TYR HD1 H 6.998 0.01 1 665 61 61 TYR HD2 H 6.998 0.01 1 666 61 61 TYR C C 176.525 0.1 1 667 61 61 TYR CA C 56.850 0.1 1 668 61 61 TYR CB C 38.777 0.1 1 669 61 61 TYR N N 115.599 0.1 1 670 62 62 ARG H H 9.580 0.01 1 671 62 62 ARG HA H 4.102 0.01 1 672 62 62 ARG HB2 H 1.758 0.01 1 673 62 62 ARG HB3 H 1.758 0.01 1 674 62 62 ARG HG2 H 1.764 0.01 1 675 62 62 ARG HG3 H 1.645 0.01 1 676 62 62 ARG HD2 H 3.188 0.01 1 677 62 62 ARG HD3 H 3.188 0.01 1 678 62 62 ARG C C 176.404 0.1 1 679 62 62 ARG CA C 57.692 0.1 1 680 62 62 ARG CB C 30.940 0.1 1 681 62 62 ARG CG C 27.983 0.1 1 682 62 62 ARG CD C 43.107 0.1 1 683 62 62 ARG N N 122.899 0.1 1 684 63 63 ASP H H 7.436 0.01 1 685 63 63 ASP HA H 4.422 0.01 1 686 63 63 ASP HB2 H 3.110 0.01 1 687 63 63 ASP HB3 H 2.942 0.01 1 688 63 63 ASP C C 175.234 0.1 1 689 63 63 ASP CA C 52.571 0.1 1 690 63 63 ASP CB C 42.309 0.1 1 691 63 63 ASP N N 111.688 0.1 1 692 64 64 ALA H H 8.855 0.01 1 693 64 64 ALA HA H 4.263 0.01 1 694 64 64 ALA HB H 1.257 0.01 1 695 64 64 ALA C C 179.436 0.1 1 696 64 64 ALA CA C 54.459 0.1 1 697 64 64 ALA CB C 19.613 0.1 1 698 64 64 ALA N N 118.733 0.1 1 699 65 65 GLN H H 8.398 0.01 1 700 65 65 GLN HA H 4.205 0.01 1 701 65 65 GLN HB2 H 2.269 0.01 1 702 65 65 GLN HB3 H 2.151 0.01 1 703 65 65 GLN HG2 H 2.485 0.01 1 704 65 65 GLN HG3 H 2.485 0.01 1 705 65 65 GLN HE21 H 7.656 0.01 1 706 65 65 GLN HE22 H 6.702 0.01 1 707 65 65 GLN C C 179.591 0.1 1 708 65 65 GLN CA C 59.399 0.1 1 709 65 65 GLN CB C 26.931 0.1 1 710 65 65 GLN CG C 33.551 0.1 1 711 65 65 GLN N N 118.059 0.1 1 712 65 65 GLN NE2 N 111.361 0.1 1 713 66 66 GLU H H 8.357 0.01 1 714 66 66 GLU HA H 4.043 0.01 1 715 66 66 GLU HB2 H 2.322 0.01 1 716 66 66 GLU HB3 H 2.322 0.01 1 717 66 66 GLU HG2 H 2.772 0.01 1 718 66 66 GLU HG3 H 2.332 0.01 1 719 66 66 GLU C C 179.011 0.1 1 720 66 66 GLU CA C 59.699 0.1 1 721 66 66 GLU CB C 30.590 0.1 1 722 66 66 GLU CG C 37.115 0.1 1 723 66 66 GLU N N 121.897 0.1 1 724 67 67 PHE H H 6.840 0.01 1 725 67 67 PHE HA H 3.027 0.01 1 726 67 67 PHE HB2 H 2.269 0.01 1 727 67 67 PHE HB3 H 2.269 0.01 1 728 67 67 PHE C C 175.953 0.1 1 729 67 67 PHE CA C 59.974 0.1 1 730 67 67 PHE CB C 38.360 0.1 1 731 67 67 PHE N N 120.858 0.1 1 732 68 68 GLY H H 8.861 0.01 1 733 68 68 GLY HA2 H 3.360 0.01 1 734 68 68 GLY HA3 H 2.870 0.01 1 735 68 68 GLY C C 174.490 0.1 1 736 68 68 GLY CA C 46.984 0.1 1 737 68 68 GLY N N 106.693 0.1 1 738 69 69 ALA H H 7.963 0.01 1 739 69 69 ALA HA H 3.983 0.01 1 740 69 69 ALA HB H 1.420 0.01 1 741 69 69 ALA C C 180.811 0.1 1 742 69 69 ALA CA C 54.842 0.1 1 743 69 69 ALA CB C 17.895 0.1 1 744 69 69 ALA N N 121.665 0.1 1 745 70 70 ASP H H 7.033 0.01 1 746 70 70 ASP HA H 4.552 0.01 1 747 70 70 ASP HB2 H 2.653 0.01 1 748 70 70 ASP HB3 H 2.450 0.01 1 749 70 70 ASP C C 177.875 0.1 1 750 70 70 ASP CA C 56.393 0.1 1 751 70 70 ASP CB C 39.300 0.1 1 752 70 70 ASP N N 120.587 0.1 1 753 71 71 VAL H H 7.129 0.01 1 754 71 71 VAL HA H 2.560 0.01 1 755 71 71 VAL HB H 0.736 0.01 1 756 71 71 VAL HG1 H -0.318 0.01 1 757 71 71 VAL HG2 H -0.728 0.01 1 758 71 71 VAL C C 177.291 0.1 1 759 71 71 VAL CA C 66.497 0.1 1 760 71 71 VAL CB C 30.912 0.1 1 761 71 71 VAL CG1 C 20.823 0.1 1 762 71 71 VAL CG2 C 21.079 0.1 1 763 71 71 VAL N N 119.929 0.1 1 764 72 72 ARG H H 7.979 0.01 1 765 72 72 ARG HA H 3.692 0.01 1 766 72 72 ARG HB2 H 1.675 0.01 1 767 72 72 ARG HB3 H 1.507 0.01 1 768 72 72 ARG HG2 H 1.848 0.01 1 769 72 72 ARG HG3 H 1.848 0.01 1 770 72 72 ARG HD2 H 3.008 0.01 1 771 72 72 ARG HD3 H 2.890 0.01 1 772 72 72 ARG C C 178.505 0.1 1 773 72 72 ARG CA C 60.524 0.1 1 774 72 72 ARG CB C 29.570 0.1 1 775 72 72 ARG CD C 43.268 0.1 1 776 72 72 ARG N N 115.470 0.1 1 777 73 73 LEU H H 7.800 0.01 1 778 73 73 LEU HA H 4.031 0.01 1 779 73 73 LEU HB2 H 1.993 0.01 1 780 73 73 LEU HB3 H 1.504 0.01 1 781 73 73 LEU HG H 1.262 0.01 1 782 73 73 LEU HD1 H 0.891 0.01 1 783 73 73 LEU HD2 H 0.748 0.01 1 784 73 73 LEU C C 176.962 0.1 1 785 73 73 LEU CA C 57.613 0.1 1 786 73 73 LEU CB C 42.250 0.1 1 787 73 73 LEU CD1 C 23.276 0.1 1 788 73 73 LEU CD2 C 25.817 0.1 1 789 73 73 LEU N N 123.805 0.1 1 790 74 74 MET H H 7.193 0.01 1 791 74 74 MET HA H 3.520 0.01 1 792 74 74 MET HB2 H 2.011 0.01 1 793 74 74 MET HB3 H 1.124 0.01 1 794 74 74 MET HG2 H 2.380 0.01 1 795 74 74 MET HG3 H 1.315 0.01 1 796 74 74 MET HE H 0.742 0.01 1 797 74 74 MET C C 178.903 0.1 1 798 74 74 MET CA C 59.476 0.1 1 799 74 74 MET CB C 33.401 0.1 1 800 74 74 MET CG C 30.355 0.1 1 801 74 74 MET CE C 15.562 0.1 1 802 74 74 MET N N 117.688 0.1 1 803 75 75 PHE H H 6.894 0.01 1 804 75 75 PHE HA H 3.817 0.01 1 805 75 75 PHE HB2 H 2.856 0.01 1 806 75 75 PHE HB3 H 2.539 0.01 1 807 75 75 PHE HZ H 6.284 0.01 1 808 75 75 PHE C C 175.868 0.1 1 809 75 75 PHE CA C 60.610 0.1 1 810 75 75 PHE CB C 37.288 0.1 1 811 75 75 PHE N N 116.862 0.1 1 812 76 76 SER H H 8.965 0.01 1 813 76 76 SER HA H 4.105 0.01 1 814 76 76 SER HB2 H 3.968 0.01 1 815 76 76 SER HB3 H 3.968 0.01 1 816 76 76 SER C C 177.475 0.1 1 817 76 76 SER CA C 60.759 0.1 1 818 76 76 SER CB C 62.823 0.1 1 819 76 76 SER N N 115.791 0.1 1 820 77 77 ASN H H 8.738 0.01 1 821 77 77 ASN HA H 4.278 0.01 1 822 77 77 ASN HB2 H 2.839 0.01 1 823 77 77 ASN HB3 H 2.546 0.01 1 824 77 77 ASN C C 175.994 0.1 1 825 77 77 ASN CA C 54.849 0.1 1 826 77 77 ASN CB C 37.855 0.1 1 827 77 77 ASN N N 119.640 0.1 1 828 78 78 CYS H H 6.965 0.01 1 829 78 78 CYS HA H 4.094 0.01 1 830 78 78 CYS HB2 H 3.061 0.01 1 831 78 78 CYS HB3 H 2.913 0.01 1 832 78 78 CYS HG H 1.728 0.01 1 833 78 78 CYS C C 177.309 0.1 1 834 78 78 CYS CA C 62.345 0.1 1 835 78 78 CYS CB C 25.730 0.1 1 836 78 78 CYS N N 120.593 0.1 1 837 79 79 TYR H H 7.812 0.01 1 838 79 79 TYR HA H 4.684 0.01 1 839 79 79 TYR HB2 H 3.301 0.01 1 840 79 79 TYR HB3 H 2.937 0.01 1 841 79 79 TYR C C 177.737 0.1 1 842 79 79 TYR CA C 57.346 0.1 1 843 79 79 TYR CB C 36.857 0.1 1 844 79 79 TYR N N 117.158 0.1 1 845 80 80 LYS H H 8.238 0.01 1 846 80 80 LYS HA H 4.142 0.01 1 847 80 80 LYS HB2 H 1.894 0.01 1 848 80 80 LYS HB3 H 1.771 0.01 1 849 80 80 LYS HG2 H 1.333 0.01 1 850 80 80 LYS HG3 H 1.199 0.01 1 851 80 80 LYS HD2 H 1.614 0.01 1 852 80 80 LYS HD3 H 1.614 0.01 1 853 80 80 LYS HE2 H 2.908 0.01 1 854 80 80 LYS HE3 H 2.908 0.01 1 855 80 80 LYS C C 177.999 0.1 1 856 80 80 LYS CA C 58.059 0.1 1 857 80 80 LYS CB C 32.746 0.1 1 858 80 80 LYS CG C 24.753 0.1 1 859 80 80 LYS CD C 28.817 0.1 1 860 80 80 LYS CE C 42.058 0.1 1 861 80 80 LYS N N 117.237 0.1 1 862 81 81 TYR H H 8.058 0.01 1 863 81 81 TYR HA H 4.055 0.01 1 864 81 81 TYR HB2 H 2.844 0.01 1 865 81 81 TYR HB3 H 2.771 0.01 1 866 81 81 TYR HD1 H 6.748 0.01 1 867 81 81 TYR HD2 H 6.748 0.01 1 868 81 81 TYR HE1 H 6.681 0.01 1 869 81 81 TYR HE2 H 6.681 0.01 1 870 81 81 TYR C C 175.109 0.1 1 871 81 81 TYR CA C 61.459 0.1 1 872 81 81 TYR CB C 40.317 0.1 1 873 81 81 TYR N N 116.335 0.1 1 874 82 82 ASN H H 7.470 0.01 1 875 82 82 ASN HB2 H 2.553 0.01 1 876 82 82 ASN HB3 H 2.075 0.01 1 877 82 82 ASN C C 171.971 0.1 1 878 82 82 ASN CA C 51.672 0.1 1 879 82 82 ASN CB C 40.711 0.1 1 880 82 82 ASN N N 113.593 0.1 1 881 83 83 PRO HA H 4.668 0.01 1 882 83 83 PRO HB2 H 2.426 0.01 1 883 83 83 PRO HB3 H 2.026 0.01 1 884 83 83 PRO HG2 H 2.099 0.01 1 885 83 83 PRO HG3 H 2.099 0.01 1 886 83 83 PRO HD2 H 3.867 0.01 1 887 83 83 PRO HD3 H 3.355 0.01 1 888 83 83 PRO CA C 61.624 0.1 1 889 83 83 PRO CB C 31.054 0.1 1 890 83 83 PRO CG C 27.763 0.1 1 891 83 83 PRO CD C 50.472 0.1 1 892 84 84 PRO HA H 4.298 0.01 1 893 84 84 PRO HB2 H 2.311 0.01 1 894 84 84 PRO HB3 H 1.942 0.01 1 895 84 84 PRO HG2 H 2.047 0.01 1 896 84 84 PRO HG3 H 1.982 0.01 1 897 84 84 PRO HD2 H 3.742 0.01 1 898 84 84 PRO HD3 H 3.742 0.01 1 899 84 84 PRO C C 176.553 0.1 1 900 84 84 PRO CA C 64.918 0.1 1 901 84 84 PRO CB C 31.861 0.1 1 902 84 84 PRO CG C 27.538 0.1 1 903 84 84 PRO CD C 50.763 0.1 1 904 85 85 ASP H H 8.216 0.01 1 905 85 85 ASP HA H 4.566 0.01 1 906 85 85 ASP HB2 H 2.796 0.01 1 907 85 85 ASP HB3 H 2.570 0.01 1 908 85 85 ASP C C 175.844 0.1 1 909 85 85 ASP CA C 52.964 0.1 1 910 85 85 ASP CB C 39.697 0.1 1 911 85 85 ASP N N 113.855 0.1 1 912 86 86 HIS H H 7.951 0.01 1 913 86 86 HIS HA H 4.275 0.01 1 914 86 86 HIS HB2 H 3.182 0.01 1 915 86 86 HIS HB3 H 3.007 0.01 1 916 86 86 HIS C C 177.781 0.1 1 917 86 86 HIS CA C 58.176 0.1 1 918 86 86 HIS CB C 32.080 0.1 1 919 86 86 HIS N N 122.320 0.1 1 920 87 87 GLU H H 9.126 0.01 1 921 87 87 GLU HA H 4.154 0.01 1 922 87 87 GLU HB2 H 2.066 0.01 1 923 87 87 GLU HB3 H 2.066 0.01 1 924 87 87 GLU HG2 H 2.355 0.01 1 925 87 87 GLU HG3 H 2.355 0.01 1 926 87 87 GLU C C 178.824 0.1 1 927 87 87 GLU CA C 59.861 0.1 1 928 87 87 GLU CB C 29.362 0.1 1 929 87 87 GLU CG C 35.912 0.1 1 930 87 87 GLU N N 130.826 0.1 1 931 88 88 VAL HA H 4.129 0.01 1 932 88 88 VAL HB H 2.161 0.01 1 933 88 88 VAL HG1 H 0.859 0.01 1 934 88 88 VAL HG2 H 0.741 0.01 1 935 88 88 VAL C C 177.162 0.1 1 936 88 88 VAL CA C 65.397 0.1 1 937 88 88 VAL CB C 31.285 0.1 1 938 88 88 VAL CG1 C 23.494 0.1 1 939 88 88 VAL CG2 C 23.494 0.1 1 940 89 89 VAL H H 7.368 0.01 1 941 89 89 VAL HA H 3.815 0.01 1 942 89 89 VAL HB H 2.373 0.01 1 943 89 89 VAL HG1 H 1.159 0.01 1 944 89 89 VAL HG2 H 1.108 0.01 1 945 89 89 VAL C C 177.401 0.1 1 946 89 89 VAL CA C 66.828 0.1 1 947 89 89 VAL CB C 31.192 0.1 1 948 89 89 VAL CG1 C 25.709 0.1 1 949 89 89 VAL CG2 C 21.978 0.1 1 950 89 89 VAL N N 122.309 0.1 1 951 90 90 ALA H H 7.076 0.01 1 952 90 90 ALA HA H 4.109 0.01 1 953 90 90 ALA HB H 1.499 0.01 1 954 90 90 ALA C C 181.341 0.1 1 955 90 90 ALA CA C 55.074 0.1 1 956 90 90 ALA CB C 17.905 0.1 1 957 90 90 ALA N N 121.792 0.1 1 958 91 91 MET H H 7.840 0.01 1 959 91 91 MET HA H 4.037 0.01 1 960 91 91 MET HB2 H 3.202 0.01 1 961 91 91 MET HB3 H 3.202 0.01 1 962 91 91 MET HG2 H 2.950 0.01 1 963 91 91 MET HG3 H 2.639 0.01 1 964 91 91 MET HE H 2.185 0.01 1 965 91 91 MET C C 177.032 0.1 1 966 91 91 MET CA C 60.571 0.1 1 967 91 91 MET CB C 31.495 0.1 1 968 91 91 MET CG C 33.969 0.1 1 969 91 91 MET CE C 18.787 0.1 1 970 91 91 MET N N 119.060 0.1 1 971 92 92 ALA H H 8.636 0.01 1 972 92 92 ALA HA H 3.714 0.01 1 973 92 92 ALA HB H 1.742 0.01 1 974 92 92 ALA C C 178.346 0.1 1 975 92 92 ALA CA C 55.423 0.1 1 976 92 92 ALA CB C 19.837 0.1 1 977 92 92 ALA N N 121.331 0.1 1 978 93 93 ARG H H 8.249 0.01 1 979 93 93 ARG HA H 3.812 0.01 1 980 93 93 ARG HB2 H 1.740 0.01 1 981 93 93 ARG HB3 H 1.740 0.01 1 982 93 93 ARG HD2 H 3.037 0.01 1 983 93 93 ARG HD3 H 2.915 0.01 1 984 93 93 ARG C C 179.474 0.1 1 985 93 93 ARG CA C 59.085 0.1 1 986 93 93 ARG CB C 30.028 0.1 1 987 93 93 ARG CD C 43.104 0.1 1 988 93 93 ARG N N 115.634 0.1 1 989 94 94 LYS H H 7.350 0.01 1 990 94 94 LYS HA H 3.827 0.01 1 991 94 94 LYS HB2 H 1.475 0.01 1 992 94 94 LYS HB3 H 0.942 0.01 1 993 94 94 LYS HG2 H 1.242 0.01 1 994 94 94 LYS HG3 H 0.791 0.01 1 995 94 94 LYS HD2 H 1.231 0.01 1 996 94 94 LYS HD3 H 1.045 0.01 1 997 94 94 LYS HE2 H 2.616 0.01 1 998 94 94 LYS HE3 H 2.616 0.01 1 999 94 94 LYS C C 179.480 0.1 1 1000 94 94 LYS CA C 59.338 0.1 1 1001 94 94 LYS CB C 32.295 0.1 1 1002 94 94 LYS CG C 25.174 0.1 1 1003 94 94 LYS CD C 29.152 0.1 1 1004 94 94 LYS CE C 41.793 0.1 1 1005 94 94 LYS N N 118.919 0.1 1 1006 95 95 LEU H H 8.289 0.01 1 1007 95 95 LEU HA H 4.133 0.01 1 1008 95 95 LEU HB2 H 1.931 0.01 1 1009 95 95 LEU HB3 H 1.505 0.01 1 1010 95 95 LEU HG H 1.811 0.01 1 1011 95 95 LEU HD1 H 1.031 0.01 1 1012 95 95 LEU HD2 H 1.051 0.01 1 1013 95 95 LEU C C 178.036 0.1 1 1014 95 95 LEU CA C 57.171 0.1 1 1015 95 95 LEU CB C 41.689 0.1 1 1016 95 95 LEU CD1 C 26.449 0.1 1 1017 95 95 LEU CD2 C 22.660 0.1 1 1018 95 95 LEU N N 120.760 0.1 1 1019 96 96 GLN H H 9.200 0.01 1 1020 96 96 GLN HA H 3.263 0.01 1 1021 96 96 GLN HB2 H 1.485 0.01 1 1022 96 96 GLN HB3 H 0.018 0.01 1 1023 96 96 GLN HG2 H 2.493 0.01 1 1024 96 96 GLN HG3 H 1.939 0.01 1 1025 96 96 GLN C C 177.636 0.1 1 1026 96 96 GLN CA C 59.812 0.1 1 1027 96 96 GLN CB C 25.277 0.1 1 1028 96 96 GLN CG C 34.434 0.1 1 1029 96 96 GLN N N 121.259 0.1 1 1030 97 97 ASP H H 7.699 0.01 1 1031 97 97 ASP HA H 4.280 0.01 1 1032 97 97 ASP HB2 H 2.675 0.01 1 1033 97 97 ASP HB3 H 2.526 0.01 1 1034 97 97 ASP C C 178.850 0.1 1 1035 97 97 ASP CA C 57.742 0.1 1 1036 97 97 ASP CB C 40.266 0.1 1 1037 97 97 ASP N N 119.670 0.1 1 1038 98 98 VAL H H 7.023 0.01 1 1039 98 98 VAL HA H 3.570 0.01 1 1040 98 98 VAL HB H 2.311 0.01 1 1041 98 98 VAL HG1 H 1.048 0.01 1 1042 98 98 VAL HG2 H 0.556 0.01 1 1043 98 98 VAL C C 177.935 0.1 1 1044 98 98 VAL CA C 66.286 0.1 1 1045 98 98 VAL CB C 31.787 0.1 1 1046 98 98 VAL CG1 C 22.877 0.1 1 1047 98 98 VAL CG2 C 22.877 0.1 1 1048 98 98 VAL N N 119.281 0.1 1 1049 99 99 PHE H H 8.183 0.01 1 1050 99 99 PHE HA H 3.899 0.1 1 1051 99 99 PHE HB2 H 3.386 0.1 1 1052 99 99 PHE HB3 H 3.067 0.01 1 1053 99 99 PHE C C 176.282 0.1 1 1054 99 99 PHE CA C 61.857 0.1 1 1055 99 99 PHE CB C 38.432 0.1 1 1056 99 99 PHE N N 118.560 0.01 1 1057 100 100 GLU H H 9.588 0.01 1 1058 100 100 GLU HA H 3.610 0.01 1 1059 100 100 GLU HB2 H 2.028 0.01 1 1060 100 100 GLU HB3 H 1.839 0.01 1 1061 100 100 GLU HG2 H 2.742 0.01 1 1062 100 100 GLU HG3 H 2.486 0.01 1 1063 100 100 GLU C C 180.660 0.1 1 1064 100 100 GLU CA C 58.710 0.1 1 1065 100 100 GLU CB C 28.294 0.1 1 1066 100 100 GLU CG C 35.834 0.1 1 1067 100 100 GLU N N 117.750 0.1 1 1068 101 101 MET H H 7.742 0.01 1 1069 101 101 MET HA H 4.172 0.01 1 1070 101 101 MET HB2 H 2.230 0.01 1 1071 101 101 MET HB3 H 2.080 0.01 1 1072 101 101 MET HG2 H 2.661 0.01 1 1073 101 101 MET HG3 H 2.543 0.01 1 1074 101 101 MET C C 179.037 0.1 1 1075 101 101 MET CA C 58.966 0.1 1 1076 101 101 MET CB C 32.030 0.1 1 1077 101 101 MET CG C 31.664 0.1 1 1078 101 101 MET N N 118.713 0.1 1 1079 102 102 ARG H H 7.608 0.01 1 1080 102 102 ARG HA H 3.958 0.01 1 1081 102 102 ARG HB2 H 1.836 0.01 1 1082 102 102 ARG HB3 H 1.836 0.01 1 1083 102 102 ARG HG2 H 1.935 0.01 1 1084 102 102 ARG HG3 H 1.876 0.01 1 1085 102 102 ARG HD2 H 3.232 0.01 1 1086 102 102 ARG HD3 H 3.061 0.01 1 1087 102 102 ARG C C 179.075 0.1 1 1088 102 102 ARG CA C 57.571 0.1 1 1089 102 102 ARG CB C 30.120 0.1 1 1090 102 102 ARG CD C 41.663 0.1 1 1091 102 102 ARG N N 117.948 0.1 1 1092 103 103 PHE H H 9.278 0.01 1 1093 103 103 PHE HA H 3.890 0.01 1 1094 103 103 PHE HB2 H 2.377 0.01 1 1095 103 103 PHE HB3 H 2.066 0.01 1 1096 103 103 PHE C C 176.631 0.1 1 1097 103 103 PHE CA C 61.408 0.1 1 1098 103 103 PHE CB C 39.414 0.1 1 1099 103 103 PHE N N 123.392 0.1 1 1100 104 104 ALA H H 7.859 0.01 1 1101 104 104 ALA HA H 3.908 0.1 1 1102 104 104 ALA HB H 1.413 0.01 1 1103 104 104 ALA C C 180.524 0.1 1 1104 104 104 ALA CA C 54.926 0.1 1 1105 104 104 ALA CB C 18.090 0.1 1 1106 104 104 ALA N N 118.205 0.01 1 1107 105 105 LYS H H 7.276 0.01 1 1108 105 105 LYS HA H 3.977 0.01 1 1109 105 105 LYS HB2 H 1.801 0.01 1 1110 105 105 LYS HB3 H 1.801 0.01 1 1111 105 105 LYS HG2 H 1.452 0.01 1 1112 105 105 LYS HG3 H 1.452 0.01 1 1113 105 105 LYS HD2 H 1.604 0.01 1 1114 105 105 LYS HD3 H 1.604 0.01 1 1115 105 105 LYS HE2 H 2.889 0.01 1 1116 105 105 LYS HE3 H 2.889 0.01 1 1117 105 105 LYS C C 178.556 0.1 1 1118 105 105 LYS CA C 58.166 0.1 1 1119 105 105 LYS CB C 31.799 0.1 1 1120 105 105 LYS CG C 24.800 0.1 1 1121 105 105 LYS CD C 28.429 0.1 1 1122 105 105 LYS CE C 42.388 0.1 1 1123 105 105 LYS N N 116.562 0.1 1 1124 106 106 MET H H 7.572 0.01 1 1125 106 106 MET HA H 4.032 0.01 1 1126 106 106 MET HB2 H 2.213 0.01 1 1127 106 106 MET HB3 H 2.213 0.01 1 1128 106 106 MET HG2 H 2.414 0.01 1 1129 106 106 MET HG3 H 2.238 0.01 1 1130 106 106 MET HE H 1.620 0.01 1 1131 106 106 MET C C 177.843 0.1 1 1132 106 106 MET CA C 58.367 0.1 1 1133 106 106 MET CB C 31.285 0.1 1 1134 106 106 MET CG C 31.334 0.1 1 1135 106 106 MET CE C 17.832 0.1 1 1136 106 106 MET N N 119.177 0.1 1 1137 107 107 LEU H H 7.494 0.01 1 1138 107 107 LEU HA H 3.898 0.01 1 1139 107 107 LEU HB2 H 1.506 0.01 1 1140 107 107 LEU HB3 H 1.267 0.01 1 1141 107 107 LEU HG H 1.209 0.01 1 1142 107 107 LEU HD1 H 0.448 0.01 1 1143 107 107 LEU HD2 H 0.448 0.01 1 1144 107 107 LEU C C 178.097 0.1 1 1145 107 107 LEU CA C 56.132 0.1 1 1146 107 107 LEU CB C 41.574 0.1 1 1147 107 107 LEU CG C 26.220 0.1 1 1148 107 107 LEU CD1 C 25.422 0.1 1 1149 107 107 LEU CD2 C 22.441 0.1 1 1150 107 107 LEU N N 118.555 0.1 1 1151 108 108 GLU H H 7.550 0.01 1 1152 108 108 GLU C C 176.976 0.1 1 1153 108 108 GLU N N 119.171 0.1 1 stop_ save_