data_15415 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Sso6901 from Sulfolobus solfataricus P2 ; _BMRB_accession_number 15415 _BMRB_flat_file_name bmr15415.str _Entry_type original _Submission_date 2007-08-03 _Accession_date 2007-08-03 _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 Feng Yingang . . 2 Guo Li . . 3 Huang Li . . 4 Wang Jinfeng . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 378 "13C chemical shifts" 279 "15N chemical shifts" 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-26 update BMRB 'update entity name' 2008-10-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Biochemical and structural characterization of Cren7, a novel chromatin protein conserved among Crenarchaea' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18096617 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Guo Li . . 2 Feng Yingang . . 3 Zhang Zhenfeng . . 4 Yao Hongwei . . 5 Luo Yuanming . . 6 Wang Jinfeng . . 7 Huang Li . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic Acids Research' _Journal_volume 36 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1129 _Page_last 1137 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name monomer _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Cren7 $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cren7 _Molecular_mass 6685.043 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; MSSGKKPVKVKTPAGKEAEL VPEKVWALAPKGRKGVKIGL FKDPETGKYFRHKLPDDYPI ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 SER 4 GLY 5 LYS 6 LYS 7 PRO 8 VAL 9 LYS 10 VAL 11 LYS 12 THR 13 PRO 14 ALA 15 GLY 16 LYS 17 GLU 18 ALA 19 GLU 20 LEU 21 VAL 22 PRO 23 GLU 24 LYS 25 VAL 26 TRP 27 ALA 28 LEU 29 ALA 30 PRO 31 LYS 32 GLY 33 ARG 34 LYS 35 GLY 36 VAL 37 LYS 38 ILE 39 GLY 40 LEU 41 PHE 42 LYS 43 ASP 44 PRO 45 GLU 46 THR 47 GLY 48 LYS 49 TYR 50 PHE 51 ARG 52 HIS 53 LYS 54 LEU 55 PRO 56 ASP 57 ASP 58 TYR 59 PRO 60 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 2JTM "Solution Structure Of Sso6901 From Sulfolobus Solfataricus P2" 100.00 60 100.00 100.00 5.07e-33 PDB 3KXT "Crystal Structure Of Sulfolobus Cren7-Dsdna Complex" 91.67 56 100.00 100.00 2.81e-29 PDB 3LWH "Crystal Structure Of Cren7-dsdna Complex" 100.00 60 100.00 100.00 5.07e-33 PDB 3LWI "Crystal Structure Of Cren7-dsdna Complex" 100.00 60 100.00 100.00 5.07e-33 PDB 4R56 "Crystal Structure Of Sulfolobus Cren7-dsdna(gtgatcac) Complex" 100.00 60 100.00 100.00 5.07e-33 GB AAK41249 "Conserved hypothetical protein [Sulfolobus solfataricus P2]" 100.00 60 100.00 100.00 5.07e-33 GB ACP35343 "conserved hypothetical protein [Sulfolobus islandicus L.S.2.15]" 100.00 60 98.33 98.33 3.78e-32 GB ACP38003 "conserved hypothetical protein [Sulfolobus islandicus M.14.25]" 100.00 60 98.33 98.33 3.78e-32 GB ACP45499 "conserved hypothetical protein [Sulfolobus islandicus Y.G.57.14]" 100.00 60 98.33 98.33 3.78e-32 GB ACP48703 "conserved hypothetical protein [Sulfolobus islandicus Y.N.15.51]" 100.00 60 98.33 98.33 3.78e-32 REF WP_009992425 "chorismate-binding protein [Sulfolobus solfataricus]" 100.00 60 100.00 100.00 5.07e-33 REF WP_012711256 "chorismate-binding protein [Sulfolobus islandicus]" 100.00 60 98.33 98.33 3.78e-32 SP C3MPN0 "RecName: Full=Chromatin protein Cren7" 100.00 60 98.33 98.33 3.78e-32 SP C3MYM4 "RecName: Full=Chromatin protein Cren7" 100.00 60 98.33 98.33 3.78e-32 SP C3N5A6 "RecName: Full=Chromatin protein Cren7" 100.00 60 98.33 98.33 3.78e-32 SP C3NDW0 "RecName: Full=Chromatin protein Cren7" 100.00 60 98.33 98.33 3.78e-32 SP C3NHU3 "RecName: Full=Chromatin protein Cren7" 100.00 60 98.33 98.33 3.78e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Sulfolobus solfataricus' 2287 Archaea . Sulfolobus solfataricus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . pET30a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1H _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 1.0 2.0 'natural abundance' DSS 0.01 % . . 'natural abundance' 'potassium phosphate' 50 mM . . 'natural abundance' stop_ save_ save_sample_15N13C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 1.0 2.0 '[U-13C; U-15N]' DSS 0.01 % . . 'natural abundance' 'potassium phosphate' 50 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' processing stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' 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_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1H save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1H save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1H save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_15N13C save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_15N13C save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_15N13C save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_15N13C save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_15N13C save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_15N13C save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_15N13C save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_15N13C save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_15N13C save_ save_3D_CCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_15N13C save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_15N13C save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_15N13C save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6.0 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_ _Software_label $Felix stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D 1H-15N TOCSY' '3D HCCH-COSY' '3D CCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1H $sample_15N13C stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Cren7 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 SER HA H 4.52 0.02 1 2 3 3 SER HB2 H 3.9 0.02 1 3 3 3 SER HB3 H 3.9 0.02 1 4 3 3 SER C C 174.7 0.2 1 5 3 3 SER CA C 58.4 0.2 1 6 3 3 SER CB C 64 0.2 1 7 4 4 GLY H H 8.35 0.02 1 8 4 4 GLY HA2 H 3.91 0.02 2 9 4 4 GLY HA3 H 4.05 0.02 2 10 4 4 GLY C C 173.8 0.2 1 11 4 4 GLY CA C 45.3 0.2 1 12 4 4 GLY N N 110.3 0.2 1 13 5 5 LYS H H 8.11 0.02 1 14 5 5 LYS HA H 4.31 0.02 1 15 5 5 LYS HB2 H 1.65 0.02 2 16 5 5 LYS HB3 H 1.91 0.02 2 17 5 5 LYS HD2 H 1.71 0.02 1 18 5 5 LYS HD3 H 1.71 0.02 1 19 5 5 LYS HE2 H 2.96 0.02 1 20 5 5 LYS HE3 H 2.96 0.02 1 21 5 5 LYS HG2 H 1.45 0.02 1 22 5 5 LYS HG3 H 1.45 0.02 1 23 5 5 LYS C C 175.7 0.2 1 24 5 5 LYS CA C 56.1 0.2 1 25 5 5 LYS CB C 33.2 0.2 1 26 5 5 LYS CD C 29.1 0.2 1 27 5 5 LYS CE C 42.3 0.2 1 28 5 5 LYS CG C 25.1 0.2 1 29 5 5 LYS N N 120.5 0.2 1 30 6 6 LYS H H 7.98 0.02 1 31 6 6 LYS HA H 4.73 0.02 1 32 6 6 LYS HB2 H 1.8 0.02 1 33 6 6 LYS HB3 H 1.8 0.02 1 34 6 6 LYS HD2 H 1.57 0.02 1 35 6 6 LYS HD3 H 1.57 0.02 1 36 6 6 LYS HE2 H 2.96 0.02 1 37 6 6 LYS HE3 H 2.96 0.02 1 38 6 6 LYS HG2 H 1.49 0.02 1 39 6 6 LYS HG3 H 1.49 0.02 1 40 6 6 LYS C C 174.8 0.2 1 41 6 6 LYS CA C 54 0.2 1 42 6 6 LYS CB C 33.3 0.2 1 43 6 6 LYS CD C 29.3 0.2 1 44 6 6 LYS CE C 42.3 0.2 1 45 6 6 LYS CG C 25.1 0.2 1 46 6 6 LYS N N 121.9 0.2 1 47 7 7 PRO HA H 4.61 0.02 1 48 7 7 PRO HB2 H 1.73 0.02 2 49 7 7 PRO HB3 H 2.03 0.02 2 50 7 7 PRO HD2 H 3.69 0.02 1 51 7 7 PRO HD3 H 3.96 0.02 1 52 7 7 PRO HG2 H 2.06 0.02 1 53 7 7 PRO HG3 H 2.06 0.02 1 54 7 7 PRO C C 175.9 0.2 1 55 7 7 PRO CA C 62.5 0.2 1 56 7 7 PRO CB C 32.6 0.2 1 57 7 7 PRO CD C 50.9 0.2 1 58 7 7 PRO CG C 27.3 0.2 1 59 8 8 VAL H H 9.04 0.02 1 60 8 8 VAL HA H 4.43 0.02 1 61 8 8 VAL HB H 2.09 0.02 1 62 8 8 VAL HG1 H 0.99 0.02 2 63 8 8 VAL HG2 H 1.03 0.02 2 64 8 8 VAL C C 173.9 0.2 1 65 8 8 VAL CA C 60.2 0.2 1 66 8 8 VAL CB C 35.6 0.2 1 67 8 8 VAL CG1 C 22 0.2 2 68 8 8 VAL CG2 C 22 0.2 2 69 8 8 VAL N N 119.9 0.2 1 70 9 9 LYS H H 8.39 0.02 1 71 9 9 LYS HA H 4.61 0.02 1 72 9 9 LYS HB2 H 1.73 0.02 2 73 9 9 LYS HB3 H 1.69 0.02 2 74 9 9 LYS HD2 H 1.64 0.02 1 75 9 9 LYS HD3 H 1.64 0.02 1 76 9 9 LYS HE2 H 2.91 0.02 1 77 9 9 LYS HE3 H 2.91 0.02 1 78 9 9 LYS HG2 H 1.32 0.02 2 79 9 9 LYS HG3 H 1.22 0.02 2 80 9 9 LYS C C 175.5 0.2 1 81 9 9 LYS CA C 56.8 0.2 1 82 9 9 LYS CB C 31.7 0.2 1 83 9 9 LYS CD C 29.1 0.2 1 84 9 9 LYS CE C 41.9 0.2 1 85 9 9 LYS CG C 25.1 0.2 1 86 9 9 LYS N N 125.8 0.2 1 87 10 10 VAL H H 8.74 0.02 1 88 10 10 VAL HA H 4.04 0.02 1 89 10 10 VAL HB H 0.73 0.02 1 90 10 10 VAL HG1 H 0.15 0.02 2 91 10 10 VAL HG2 H 0 0.02 2 92 10 10 VAL C C 173.6 0.2 1 93 10 10 VAL CA C 58.6 0.2 1 94 10 10 VAL CB C 35.2 0.2 1 95 10 10 VAL CG1 C 17.7 0.2 2 96 10 10 VAL CG2 C 21.4 0.2 2 97 10 10 VAL N N 120.7 0.2 1 98 11 11 LYS H H 7.32 0.02 1 99 11 11 LYS HA H 5 0.02 1 100 11 11 LYS HB2 H 1.76 0.02 1 101 11 11 LYS HB3 H 1.76 0.02 1 102 11 11 LYS HD2 H 1.62 0.02 1 103 11 11 LYS HD3 H 1.62 0.02 1 104 11 11 LYS HE2 H 2.94 0.02 1 105 11 11 LYS HE3 H 2.94 0.02 1 106 11 11 LYS HG2 H 1.35 0.02 1 107 11 11 LYS HG3 H 1.35 0.02 1 108 11 11 LYS C C 176.6 0.2 1 109 11 11 LYS CA C 54.8 0.2 1 110 11 11 LYS CB C 33.7 0.2 1 111 11 11 LYS CD C 29.1 0.2 1 112 11 11 LYS CE C 41.9 0.2 1 113 11 11 LYS CG C 24.9 0.2 1 114 11 11 LYS N N 120.6 0.2 1 115 12 12 THR H H 8.95 0.02 1 116 12 12 THR HA H 3.7 0.02 1 117 12 12 THR HB H 4.29 0.02 1 118 12 12 THR HG2 H 1.12 0.02 1 119 12 12 THR C C 175.1 0.2 1 120 12 12 THR CA C 59.7 0.2 1 121 12 12 THR CB C 67.7 0.2 1 122 12 12 THR CG2 C 21.5 0.2 1 123 12 12 THR N N 115.4 0.2 1 124 13 13 PRO HA H 4.18 0.02 1 125 13 13 PRO HB2 H 1.76 0.02 2 126 13 13 PRO HB3 H 2.36 0.02 2 127 13 13 PRO HD2 H 3.16 0.02 1 128 13 13 PRO HD3 H 1.76 0.02 1 129 13 13 PRO HG2 H 1.62 0.02 2 130 13 13 PRO HG3 H 1.87 0.02 2 131 13 13 PRO C C 177 0.2 1 132 13 13 PRO CA C 65 0.2 1 133 13 13 PRO CB C 31.4 0.2 1 134 13 13 PRO CD C 49.7 0.2 1 135 13 13 PRO CG C 28.2 0.2 1 136 14 14 ALA H H 7.24 0.02 1 137 14 14 ALA HA H 4.31 0.02 1 138 14 14 ALA HB H 1.37 0.02 1 139 14 14 ALA C C 177.9 0.2 1 140 14 14 ALA CA C 52.2 0.2 1 141 14 14 ALA CB C 19 0.2 1 142 14 14 ALA N N 116.1 0.2 1 143 15 15 GLY H H 8.31 0.02 1 144 15 15 GLY HA2 H 3.52 0.02 2 145 15 15 GLY HA3 H 4.22 0.02 2 146 15 15 GLY C C 174 0.2 1 147 15 15 GLY CA C 45.3 0.2 1 148 15 15 GLY N N 107 0.2 1 149 16 16 LYS H H 6.96 0.02 1 150 16 16 LYS HA H 4.49 0.02 1 151 16 16 LYS HB2 H 1.6 0.02 2 152 16 16 LYS HB3 H 1.8 0.02 2 153 16 16 LYS HD2 H 1.61 0.02 1 154 16 16 LYS HD3 H 1.61 0.02 1 155 16 16 LYS HE2 H 2.94 0.02 1 156 16 16 LYS HE3 H 2.94 0.02 1 157 16 16 LYS HG2 H 1.24 0.02 2 158 16 16 LYS HG3 H 1.31 0.02 2 159 16 16 LYS C C 175.4 0.2 1 160 16 16 LYS CA C 54.8 0.2 1 161 16 16 LYS CB C 33.9 0.2 1 162 16 16 LYS CD C 28.9 0.2 1 163 16 16 LYS CE C 42.2 0.2 1 164 16 16 LYS CG C 25.1 0.2 1 165 16 16 LYS N N 119.2 0.2 1 166 17 17 GLU H H 8.52 0.02 1 167 17 17 GLU HA H 4.99 0.02 1 168 17 17 GLU HB2 H 1.87 0.02 1 169 17 17 GLU HB3 H 1.87 0.02 1 170 17 17 GLU HG2 H 2.2 0.02 2 171 17 17 GLU HG3 H 2.02 0.02 2 172 17 17 GLU C C 175.8 0.2 1 173 17 17 GLU CA C 55.9 0.2 1 174 17 17 GLU CB C 30.9 0.2 1 175 17 17 GLU CG C 37.2 0.2 1 176 17 17 GLU N N 122.2 0.2 1 177 18 18 ALA H H 8.87 0.02 1 178 18 18 ALA HA H 4.62 0.02 1 179 18 18 ALA HB H 1.16 0.02 1 180 18 18 ALA C C 174.6 0.2 1 181 18 18 ALA CA C 51 0.2 1 182 18 18 ALA CB C 22.3 0.2 1 183 18 18 ALA N N 127.2 0.2 1 184 19 19 GLU H H 8.45 0.02 1 185 19 19 GLU HA H 4.83 0.02 1 186 19 19 GLU HB2 H 1.83 0.02 1 187 19 19 GLU HB3 H 1.83 0.02 1 188 19 19 GLU HG2 H 1.91 0.02 2 189 19 19 GLU HG3 H 2.02 0.02 2 190 19 19 GLU C C 175.2 0.2 1 191 19 19 GLU CA C 55.4 0.2 1 192 19 19 GLU CB C 30.1 0.2 1 193 19 19 GLU CG C 37.2 0.2 1 194 19 19 GLU N N 121.7 0.2 1 195 20 20 LEU H H 8.47 0.02 1 196 20 20 LEU HA H 5.03 0.02 1 197 20 20 LEU HB2 H 1.66 0.02 2 198 20 20 LEU HB3 H 1.76 0.02 2 199 20 20 LEU HD1 H 1.05 0.02 2 200 20 20 LEU HD2 H 0.92 0.02 2 201 20 20 LEU HG H 1.44 0.02 1 202 20 20 LEU C C 175.6 0.2 1 203 20 20 LEU CA C 53 0.2 1 204 20 20 LEU CB C 47.6 0.2 1 205 20 20 LEU CD1 C 22.8 0.2 2 206 20 20 LEU CD2 C 25.6 0.2 2 207 20 20 LEU CG C 26.6 0.2 1 208 20 20 LEU N N 124.6 0.2 1 209 21 21 VAL H H 8.88 0.02 1 210 21 21 VAL HA H 4.54 0.02 1 211 21 21 VAL HB H 1.99 0.02 1 212 21 21 VAL HG1 H 0.9 0.02 2 213 21 21 VAL HG2 H 0.9 0.02 2 214 21 21 VAL C C 175 0.2 1 215 21 21 VAL CA C 59.4 0.2 1 216 21 21 VAL CB C 33.3 0.2 1 217 21 21 VAL CG1 C 21.4 0.2 2 218 21 21 VAL CG2 C 21.4 0.2 2 219 21 21 VAL N N 123.2 0.2 1 220 22 22 PRO HA H 3.52 0.02 1 221 22 22 PRO HB2 H 0.64 0.02 2 222 22 22 PRO HB3 H 1.28 0.02 2 223 22 22 PRO HD2 H 3.82 0.02 1 224 22 22 PRO HD3 H 3.78 0.02 1 225 22 22 PRO HG2 H 1.46 0.02 2 226 22 22 PRO HG3 H 1.78 0.02 2 227 22 22 PRO C C 176.3 0.2 1 228 22 22 PRO CA C 62.6 0.2 1 229 22 22 PRO CB C 30.8 0.2 1 230 22 22 PRO CD C 50.9 0.2 1 231 22 22 PRO CG C 26.9 0.2 1 232 23 23 GLU H H 8.83 0.02 1 233 23 23 GLU HA H 4.07 0.02 1 234 23 23 GLU HB2 H 1.75 0.02 2 235 23 23 GLU HB3 H 2.06 0.02 2 236 23 23 GLU HG2 H 2.28 0.02 2 237 23 23 GLU HG3 H 2.34 0.02 2 238 23 23 GLU C C 176.7 0.2 1 239 23 23 GLU CA C 57.7 0.2 1 240 23 23 GLU CB C 30.9 0.2 1 241 23 23 GLU CG C 36.7 0.2 1 242 23 23 GLU N N 121.2 0.2 1 243 24 24 LYS H H 7.12 0.02 1 244 24 24 LYS HA H 4.48 0.02 1 245 24 24 LYS HB2 H 1.51 0.02 1 246 24 24 LYS HB3 H 1.51 0.02 1 247 24 24 LYS HD2 H 1.53 0.02 1 248 24 24 LYS HD3 H 1.53 0.02 1 249 24 24 LYS HE2 H 2.77 0.02 1 250 24 24 LYS HE3 H 2.77 0.02 1 251 24 24 LYS HG2 H 1.22 0.02 1 252 24 24 LYS HG3 H 1.22 0.02 1 253 24 24 LYS C C 173.9 0.2 1 254 24 24 LYS CA C 55 0.2 1 255 24 24 LYS CB C 36.8 0.2 1 256 24 24 LYS CD C 29.2 0.2 1 257 24 24 LYS CE C 42 0.2 1 258 24 24 LYS CG C 24.9 0.2 1 259 24 24 LYS N N 114.6 0.2 1 260 25 25 VAL H H 8.24 0.02 1 261 25 25 VAL HA H 5.03 0.02 1 262 25 25 VAL HB H 1.88 0.02 1 263 25 25 VAL HG1 H 0.74 0.02 2 264 25 25 VAL HG2 H 0.89 0.02 2 265 25 25 VAL C C 174.5 0.2 1 266 25 25 VAL CA C 60.2 0.2 1 267 25 25 VAL CB C 35.4 0.2 1 268 25 25 VAL CG1 C 22.9 0.2 2 269 25 25 VAL CG2 C 20.4 0.2 2 270 25 25 VAL N N 117.4 0.2 1 271 26 26 TRP H H 9.13 0.02 1 272 26 26 TRP HA H 4.88 0.02 1 273 26 26 TRP HB2 H 3.4 0.02 2 274 26 26 TRP HB3 H 3.11 0.02 2 275 26 26 TRP HD1 H 7.03 0.02 1 276 26 26 TRP HE1 H 10.05 0.02 1 277 26 26 TRP HE3 H 7.21 0.02 1 278 26 26 TRP HH2 H 6.83 0.02 1 279 26 26 TRP HZ2 H 7.28 0.02 1 280 26 26 TRP HZ3 H 6.63 0.02 1 281 26 26 TRP C C 172.6 0.2 1 282 26 26 TRP CA C 57.8 0.2 1 283 26 26 TRP CB C 31.5 0.2 1 284 26 26 TRP CD1 C 127.2 0.2 1 285 26 26 TRP CE3 C 120.7 0.2 1 286 26 26 TRP CH2 C 123.1 0.2 1 287 26 26 TRP CZ2 C 114.6 0.2 1 288 26 26 TRP CZ3 C 120.9 0.2 1 289 26 26 TRP N N 122.5 0.2 1 290 26 26 TRP NE1 N 129.3 0.2 1 291 27 27 ALA H H 8.64 0.02 1 292 27 27 ALA HA H 5.17 0.02 1 293 27 27 ALA HB H 1.37 0.02 1 294 27 27 ALA C C 177 0.2 1 295 27 27 ALA CA C 50.5 0.2 1 296 27 27 ALA CB C 21 0.2 1 297 27 27 ALA N N 122.2 0.2 1 298 28 28 LEU H H 8.86 0.02 1 299 28 28 LEU HA H 4.59 0.02 1 300 28 28 LEU HB2 H 1.61 0.02 2 301 28 28 LEU HB3 H 1.71 0.02 2 302 28 28 LEU HD1 H 0.92 0.02 2 303 28 28 LEU HD2 H 0.89 0.02 2 304 28 28 LEU HG H 1.59 0.02 1 305 28 28 LEU C C 176.1 0.2 1 306 28 28 LEU CA C 54.5 0.2 1 307 28 28 LEU CB C 43.1 0.2 1 308 28 28 LEU CD1 C 23.6 0.2 2 309 28 28 LEU CD2 C 24.9 0.2 2 310 28 28 LEU CG C 27.2 0.2 1 311 28 28 LEU N N 123.3 0.2 1 312 29 29 ALA H H 8.54 0.02 1 313 29 29 ALA HA H 4.82 0.02 1 314 29 29 ALA HB H 1.29 0.02 1 315 29 29 ALA C C 174.3 0.2 1 316 29 29 ALA CA C 50 0.2 1 317 29 29 ALA CB C 19 0.2 1 318 29 29 ALA N N 125.9 0.2 1 319 30 30 PRO HA H 4.44 0.02 1 320 30 30 PRO HB2 H 1.8 0.02 2 321 30 30 PRO HB3 H 2.28 0.02 2 322 30 30 PRO HD2 H 3.63 0.02 1 323 30 30 PRO HD3 H 3.56 0.02 1 324 30 30 PRO HG2 H 1.95 0.02 1 325 30 30 PRO HG3 H 1.95 0.02 1 326 30 30 PRO C C 176.8 0.2 1 327 30 30 PRO CA C 62.6 0.2 1 328 30 30 PRO CB C 31.9 0.2 1 329 30 30 PRO CD C 50.4 0.2 1 330 30 30 PRO CG C 27.3 0.2 1 331 31 31 LYS H H 8.37 0.02 1 332 31 31 LYS HA H 4.17 0.02 1 333 31 31 LYS HB2 H 1.8 0.02 1 334 31 31 LYS HB3 H 1.8 0.02 1 335 31 31 LYS HD2 H 1.71 0.02 1 336 31 31 LYS HD3 H 1.71 0.02 1 337 31 31 LYS HE2 H 3.01 0.02 1 338 31 31 LYS HE3 H 3.01 0.02 1 339 31 31 LYS HG2 H 1.4 0.02 1 340 31 31 LYS HG3 H 1.4 0.02 1 341 31 31 LYS C C 177.7 0.2 1 342 31 31 LYS CA C 57.3 0.2 1 343 31 31 LYS CB C 32 0.2 1 344 31 31 LYS CD C 29.1 0.2 1 345 31 31 LYS CE C 42.2 0.2 1 346 31 31 LYS CG C 24.6 0.2 1 347 31 31 LYS N N 121.5 0.2 1 348 32 32 GLY H H 8.72 0.02 1 349 32 32 GLY HA2 H 3.78 0.02 2 350 32 32 GLY HA3 H 4.12 0.02 2 351 32 32 GLY C C 173.9 0.2 1 352 32 32 GLY CA C 45.7 0.2 1 353 32 32 GLY N N 112.2 0.2 1 354 33 33 ARG H H 7.79 0.02 1 355 33 33 ARG HA H 4.59 0.02 1 356 33 33 ARG HB2 H 1.65 0.02 2 357 33 33 ARG HB3 H 1.99 0.02 2 358 33 33 ARG HD2 H 3.18 0.02 1 359 33 33 ARG HD3 H 3.18 0.02 1 360 33 33 ARG HG2 H 1.58 0.02 1 361 33 33 ARG HG3 H 1.58 0.02 1 362 33 33 ARG C C 175.2 0.2 1 363 33 33 ARG CA C 54.7 0.2 1 364 33 33 ARG CB C 32.3 0.2 1 365 33 33 ARG CD C 43.3 0.2 1 366 33 33 ARG CG C 26.9 0.2 1 367 33 33 ARG N N 118.8 0.2 1 368 34 34 LYS H H 8.19 0.02 1 369 34 34 LYS HA H 4.28 0.02 1 370 34 34 LYS HB2 H 1.82 0.02 1 371 34 34 LYS HB3 H 1.82 0.02 1 372 34 34 LYS HD2 H 1.72 0.02 1 373 34 34 LYS HD3 H 1.72 0.02 1 374 34 34 LYS HE2 H 3.04 0.02 1 375 34 34 LYS HE3 H 3.04 0.02 1 376 34 34 LYS HG2 H 1.52 0.02 1 377 34 34 LYS HG3 H 1.52 0.02 1 378 34 34 LYS C C 176.7 0.2 1 379 34 34 LYS CA C 56.8 0.2 1 380 34 34 LYS CB C 32.9 0.2 1 381 34 34 LYS CD C 29.2 0.2 1 382 34 34 LYS CE C 42.2 0.2 1 383 34 34 LYS CG C 24.8 0.2 1 384 34 34 LYS N N 120.6 0.2 1 385 35 35 GLY H H 8.49 0.02 1 386 35 35 GLY HA2 H 3.9 0.02 2 387 35 35 GLY HA3 H 4.26 0.02 2 388 35 35 GLY C C 173.2 0.2 1 389 35 35 GLY CA C 45.5 0.2 1 390 35 35 GLY N N 110.4 0.2 1 391 36 36 VAL H H 8.13 0.02 1 392 36 36 VAL HA H 4.38 0.02 1 393 36 36 VAL HB H 2.08 0.02 1 394 36 36 VAL HG1 H 0.97 0.02 2 395 36 36 VAL HG2 H 0.99 0.02 2 396 36 36 VAL C C 174.1 0.2 1 397 36 36 VAL CA C 61.5 0.2 1 398 36 36 VAL CB C 34.7 0.2 1 399 36 36 VAL CG1 C 21 0.2 2 400 36 36 VAL N N 119 0.2 1 401 37 37 LYS H H 9.02 0.02 1 402 37 37 LYS HA H 5.07 0.02 1 403 37 37 LYS HB2 H 1.73 0.02 2 404 37 37 LYS HB3 H 1.54 0.02 2 405 37 37 LYS HD2 H 1.86 0.02 1 406 37 37 LYS HD3 H 1.78 0.02 1 407 37 37 LYS HE2 H 3.02 0.02 2 408 37 37 LYS HE3 H 3.12 0.02 2 409 37 37 LYS HG2 H 1.21 0.02 2 410 37 37 LYS HG3 H 1.67 0.02 2 411 37 37 LYS C C 174.7 0.2 1 412 37 37 LYS CA C 55.4 0.2 1 413 37 37 LYS CB C 35.7 0.2 1 414 37 37 LYS CD C 30.2 0.2 1 415 37 37 LYS CE C 42.9 0.2 1 416 37 37 LYS CG C 26.3 0.2 1 417 37 37 LYS N N 125.6 0.2 1 418 38 38 ILE H H 8.86 0.02 1 419 38 38 ILE HA H 4.39 0.02 1 420 38 38 ILE HB H 0.98 0.02 1 421 38 38 ILE HD1 H 0.7 0.02 1 422 38 38 ILE HG12 H 1.02 0.02 2 423 38 38 ILE HG13 H 1.27 0.02 2 424 38 38 ILE HG2 H 0.58 0.02 1 425 38 38 ILE C C 173.1 0.2 1 426 38 38 ILE CA C 59 0.2 1 427 38 38 ILE CB C 40.9 0.2 1 428 38 38 ILE CD1 C 11.8 0.2 1 429 38 38 ILE CG1 C 27.3 0.2 1 430 38 38 ILE CG2 C 18.2 0.2 1 431 38 38 ILE N N 123.3 0.2 1 432 39 39 GLY H H 8.6 0.02 1 433 39 39 GLY HA2 H 2.92 0.02 2 434 39 39 GLY HA3 H 5.06 0.02 2 435 39 39 GLY C C 170.4 0.2 1 436 39 39 GLY CA C 43.8 0.2 1 437 39 39 GLY N N 109.5 0.2 1 438 40 40 LEU H H 8.09 0.02 1 439 40 40 LEU HA H 4.87 0.02 1 440 40 40 LEU HB2 H 1.43 0.02 2 441 40 40 LEU HB3 H 1.73 0.02 2 442 40 40 LEU HD1 H 0.66 0.02 2 443 40 40 LEU HD2 H 0.96 0.02 2 444 40 40 LEU HG H 1.42 0.02 1 445 40 40 LEU C C 174.1 0.2 1 446 40 40 LEU CA C 53.4 0.2 1 447 40 40 LEU CB C 45.5 0.2 1 448 40 40 LEU CD1 C 25.8 0.2 2 449 40 40 LEU CD2 C 23.8 0.2 2 450 40 40 LEU CG C 27.4 0.2 1 451 40 40 LEU N N 122.2 0.2 1 452 41 41 PHE H H 9.18 0.02 1 453 41 41 PHE HA H 4.62 0.02 1 454 41 41 PHE HB2 H 0.97 0.02 2 455 41 41 PHE HB3 H 2.22 0.02 2 456 41 41 PHE HD1 H 6.8 0.02 1 457 41 41 PHE HD2 H 6.8 0.02 1 458 41 41 PHE HE1 H 7.02 0.02 1 459 41 41 PHE HE2 H 7.02 0.02 1 460 41 41 PHE HZ H 6.69 0.02 1 461 41 41 PHE C C 173 0.2 1 462 41 41 PHE CA C 56 0.2 1 463 41 41 PHE CB C 43.4 0.2 1 464 41 41 PHE CD1 C 132.7 0.2 1 465 41 41 PHE CD2 C 132.7 0.2 1 466 41 41 PHE CE1 C 130.6 0.2 1 467 41 41 PHE CE2 C 130.6 0.2 1 468 41 41 PHE CZ C 128.8 0.2 1 469 41 41 PHE N N 124.6 0.2 1 470 42 42 LYS H H 8.46 0.02 1 471 42 42 LYS HA H 4.32 0.02 1 472 42 42 LYS HB2 H 1.17 0.02 2 473 42 42 LYS HB3 H 1.56 0.02 2 474 42 42 LYS HD2 H 1.44 0.02 1 475 42 42 LYS HD3 H 1.44 0.02 1 476 42 42 LYS HE2 H 2.74 0.02 1 477 42 42 LYS HE3 H 2.74 0.02 1 478 42 42 LYS HG2 H 0.52 0.02 2 479 42 42 LYS HG3 H 0.71 0.02 2 480 42 42 LYS C C 175.8 0.2 1 481 42 42 LYS CA C 54.7 0.2 1 482 42 42 LYS CB C 34.5 0.2 1 483 42 42 LYS CD C 29.2 0.2 1 484 42 42 LYS CE C 41.8 0.2 1 485 42 42 LYS CG C 24.8 0.2 1 486 42 42 LYS N N 120.8 0.2 1 487 43 43 ASP H H 8.97 0.02 1 488 43 43 ASP HA H 4.72 0.02 1 489 43 43 ASP HB2 H 2.57 0.02 2 490 43 43 ASP HB3 H 3.26 0.02 2 491 43 43 ASP C C 175.8 0.2 1 492 43 43 ASP CA C 52.1 0.2 1 493 43 43 ASP CB C 42.7 0.2 1 494 43 43 ASP N N 127.6 0.2 1 495 44 44 PRO HA H 4.32 0.02 1 496 44 44 PRO HB2 H 2.04 0.02 2 497 44 44 PRO HB3 H 2.4 0.02 2 498 44 44 PRO HD2 H 4.36 0.02 1 499 44 44 PRO HD3 H 4.01 0.02 1 500 44 44 PRO HG2 H 2.12 0.02 2 501 44 44 PRO HG3 H 2.06 0.02 2 502 44 44 PRO C C 177.9 0.2 1 503 44 44 PRO CA C 64.3 0.2 1 504 44 44 PRO CB C 32.3 0.2 1 505 44 44 PRO CD C 50.9 0.2 1 506 44 44 PRO CG C 27.3 0.2 1 507 45 45 GLU H H 8.32 0.02 1 508 45 45 GLU HA H 4.23 0.02 1 509 45 45 GLU HB2 H 2.09 0.02 1 510 45 45 GLU HB3 H 2.09 0.02 1 511 45 45 GLU HG2 H 2.31 0.02 1 512 45 45 GLU HG3 H 2.31 0.02 1 513 45 45 GLU C C 177.8 0.2 1 514 45 45 GLU CA C 58.6 0.2 1 515 45 45 GLU CB C 30.7 0.2 1 516 45 45 GLU CG C 37 0.2 1 517 45 45 GLU N N 116 0.2 1 518 46 46 THR H H 7.32 0.02 1 519 46 46 THR HA H 4.46 0.02 1 520 46 46 THR HB H 4.32 0.02 1 521 46 46 THR HG2 H 1.19 0.02 1 522 46 46 THR C C 176.3 0.2 1 523 46 46 THR CA C 61.7 0.2 1 524 46 46 THR CB C 71.5 0.2 1 525 46 46 THR CG2 C 20.8 0.2 1 526 46 46 THR N N 105.1 0.2 1 527 47 47 GLY H H 8.55 0.02 1 528 47 47 GLY HA2 H 3.57 0.02 2 529 47 47 GLY HA3 H 4.16 0.02 2 530 47 47 GLY C C 173.2 0.2 1 531 47 47 GLY CA C 45.7 0.2 1 532 47 47 GLY N N 111.5 0.2 1 533 48 48 LYS H H 7.7 0.02 1 534 48 48 LYS HA H 4.41 0.02 1 535 48 48 LYS HB2 H 1.8 0.02 2 536 48 48 LYS HB3 H 1.98 0.02 2 537 48 48 LYS HD2 H 1.72 0.02 1 538 48 48 LYS HD3 H 1.72 0.02 1 539 48 48 LYS HE2 H 3.06 0.02 1 540 48 48 LYS HE3 H 3.06 0.02 1 541 48 48 LYS HG2 H 1.48 0.02 1 542 48 48 LYS HG3 H 1.48 0.02 1 543 48 48 LYS C C 176.6 0.2 1 544 48 48 LYS CA C 55.8 0.2 1 545 48 48 LYS CB C 33.9 0.2 1 546 48 48 LYS CD C 29 0.2 1 547 48 48 LYS CE C 42.3 0.2 1 548 48 48 LYS CG C 25.3 0.2 1 549 48 48 LYS N N 118.8 0.2 1 550 49 49 TYR H H 8.74 0.02 1 551 49 49 TYR HA H 5.67 0.02 1 552 49 49 TYR HB2 H 2.93 0.02 1 553 49 49 TYR HB3 H 2.93 0.02 1 554 49 49 TYR HD1 H 7.1 0.02 1 555 49 49 TYR HD2 H 7.1 0.02 1 556 49 49 TYR HE1 H 6.74 0.02 1 557 49 49 TYR HE2 H 6.74 0.02 1 558 49 49 TYR C C 177.4 0.2 1 559 49 49 TYR CA C 58.2 0.2 1 560 49 49 TYR CB C 40.3 0.2 1 561 49 49 TYR CD1 C 133 0.2 1 562 49 49 TYR CD2 C 133 0.2 1 563 49 49 TYR CE1 C 117.9 0.2 1 564 49 49 TYR CE2 C 117.9 0.2 1 565 49 49 TYR N N 121.1 0.2 1 566 50 50 PHE H H 9.63 0.02 1 567 50 50 PHE HA H 5.15 0.02 1 568 50 50 PHE HB2 H 3.27 0.02 1 569 50 50 PHE HB3 H 3.27 0.02 1 570 50 50 PHE HD1 H 7.27 0.02 1 571 50 50 PHE HD2 H 7.27 0.02 1 572 50 50 PHE HE1 H 6.8 0.02 1 573 50 50 PHE HE2 H 6.8 0.02 1 574 50 50 PHE HZ H 6.62 0.02 1 575 50 50 PHE C C 172.5 0.2 1 576 50 50 PHE CA C 56.2 0.2 1 577 50 50 PHE CB C 41.4 0.2 1 578 50 50 PHE CD1 C 133.6 0.2 1 579 50 50 PHE CD2 C 133.6 0.2 1 580 50 50 PHE CE1 C 130.5 0.2 1 581 50 50 PHE CE2 C 130.5 0.2 1 582 50 50 PHE CZ C 128.9 0.2 1 583 50 50 PHE N N 118.4 0.2 1 584 51 51 ARG H H 8.94 0.02 1 585 51 51 ARG HA H 5.74 0.02 1 586 51 51 ARG HB2 H 1.84 0.02 2 587 51 51 ARG HB3 H 1.77 0.02 2 588 51 51 ARG HD2 H 3.23 0.02 1 589 51 51 ARG HD3 H 3.23 0.02 1 590 51 51 ARG HG2 H 1.67 0.02 2 591 51 51 ARG HG3 H 1.84 0.02 2 592 51 51 ARG C C 176.6 0.2 1 593 51 51 ARG CA C 54.9 0.2 1 594 51 51 ARG CB C 32.7 0.2 1 595 51 51 ARG CD C 43.8 0.2 1 596 51 51 ARG CG C 28.7 0.2 1 597 51 51 ARG N N 120.7 0.2 1 598 52 52 HIS H H 9.13 0.02 1 599 52 52 HIS HA H 4.73 0.02 1 600 52 52 HIS HB2 H 2.91 0.02 2 601 52 52 HIS HB3 H 3.04 0.02 2 602 52 52 HIS HE1 H 7.93 0.02 1 603 52 52 HIS C C 173.9 0.2 1 604 52 52 HIS CA C 56.6 0.2 1 605 52 52 HIS CB C 33.7 0.2 1 606 52 52 HIS CE1 C 140.2 0.2 1 607 52 52 HIS N N 120.4 0.2 1 608 53 53 LYS H H 8.77 0.02 1 609 53 53 LYS HA H 4.59 0.02 1 610 53 53 LYS HB2 H 1.82 0.02 2 611 53 53 LYS HB3 H 1.75 0.02 2 612 53 53 LYS HD2 H 1.72 0.02 1 613 53 53 LYS HD3 H 1.72 0.02 1 614 53 53 LYS HE2 H 3.07 0.02 1 615 53 53 LYS HE3 H 3.07 0.02 1 616 53 53 LYS HG2 H 1.55 0.02 1 617 53 53 LYS HG3 H 1.55 0.02 1 618 53 53 LYS C C 176.7 0.2 1 619 53 53 LYS CA C 58 0.2 1 620 53 53 LYS CB C 33.3 0.2 1 621 53 53 LYS CD C 29.2 0.2 1 622 53 53 LYS CE C 42.1 0.2 1 623 53 53 LYS CG C 24.8 0.2 1 624 53 53 LYS N N 127.5 0.2 1 625 54 54 LEU H H 8.69 0.02 1 626 54 54 LEU HA H 4.83 0.02 1 627 54 54 LEU HB2 H 1.43 0.02 2 628 54 54 LEU HB3 H 1.14 0.02 2 629 54 54 LEU HD1 H 0.58 0.02 2 630 54 54 LEU HD2 H 0.35 0.02 2 631 54 54 LEU HG H 1.54 0.02 1 632 54 54 LEU C C 173.9 0.2 1 633 54 54 LEU CA C 51.7 0.2 1 634 54 54 LEU CB C 41.4 0.2 1 635 54 54 LEU CD1 C 24.1 0.2 2 636 54 54 LEU CD2 C 26.7 0.2 2 637 54 54 LEU CG C 26.6 0.2 1 638 54 54 LEU N N 125.4 0.2 1 639 55 55 PRO HA H 4.42 0.02 1 640 55 55 PRO HB2 H 2.15 0.02 2 641 55 55 PRO HB3 H 2.58 0.02 2 642 55 55 PRO HD2 H 3.49 0.02 1 643 55 55 PRO HD3 H 3.93 0.02 1 644 55 55 PRO HG2 H 2.25 0.02 2 645 55 55 PRO HG3 H 2.38 0.02 2 646 55 55 PRO C C 177.1 0.2 1 647 55 55 PRO CA C 62.9 0.2 1 648 55 55 PRO CB C 32.5 0.2 1 649 55 55 PRO CD C 50.7 0.2 1 650 55 55 PRO CG C 28 0.2 1 651 56 56 ASP H H 8.74 0.02 1 652 56 56 ASP HA H 4.44 0.02 1 653 56 56 ASP HB2 H 2.77 0.02 2 654 56 56 ASP HB3 H 2.64 0.02 2 655 56 56 ASP C C 177.2 0.2 1 656 56 56 ASP CA C 57.5 0.2 1 657 56 56 ASP CB C 40.5 0.2 1 658 56 56 ASP N N 120.7 0.2 1 659 57 57 ASP H H 8.35 0.02 1 660 57 57 ASP HA H 4.62 0.02 1 661 57 57 ASP HB2 H 2.57 0.02 2 662 57 57 ASP HB3 H 2.93 0.02 2 663 57 57 ASP C C 176.3 0.2 1 664 57 57 ASP CA C 52.6 0.2 1 665 57 57 ASP CB C 39.5 0.2 1 666 57 57 ASP N N 116.4 0.2 1 667 58 58 TYR H H 7.89 0.02 1 668 58 58 TYR HA H 4.35 0.02 1 669 58 58 TYR HB2 H 2.76 0.02 2 670 58 58 TYR HB3 H 3.09 0.02 2 671 58 58 TYR HD1 H 7.01 0.02 1 672 58 58 TYR HD2 H 7.01 0.02 1 673 58 58 TYR HE1 H 6.72 0.02 1 674 58 58 TYR HE2 H 6.72 0.02 1 675 58 58 TYR C C 174.4 0.2 1 676 58 58 TYR CA C 58.4 0.2 1 677 58 58 TYR CB C 40.3 0.2 1 678 58 58 TYR CD1 C 133.6 0.2 1 679 58 58 TYR CD2 C 133.6 0.2 1 680 58 58 TYR CE1 C 118.1 0.2 1 681 58 58 TYR CE2 C 118.1 0.2 1 682 58 58 TYR N N 125.5 0.2 1 683 59 59 PRO HA H 4.36 0.02 1 684 59 59 PRO HB2 H 1.83 0.02 2 685 59 59 PRO HB3 H 1.98 0.02 2 686 59 59 PRO HD2 H 3.44 0.02 1 687 59 59 PRO HD3 H 2.1 0.02 1 688 59 59 PRO HG2 H 1.72 0.02 1 689 59 59 PRO HG3 H 1.72 0.02 1 690 59 59 PRO C C 174.7 0.2 1 691 59 59 PRO CA C 63.4 0.2 1 692 59 59 PRO CB C 31.1 0.2 1 693 59 59 PRO CD C 50.1 0.2 1 694 59 59 PRO CG C 27.3 0.2 1 695 60 60 ILE H H 7.6 0.02 1 696 60 60 ILE HA H 4.13 0.02 1 697 60 60 ILE HB H 1.87 0.02 1 698 60 60 ILE HD1 H 0.81 0.02 1 699 60 60 ILE HG12 H 1.26 0.02 2 700 60 60 ILE HG13 H 1.47 0.02 2 701 60 60 ILE HG2 H 0.91 0.02 1 702 60 60 ILE C C 172.3 0.2 1 703 60 60 ILE CA C 62.2 0.2 1 704 60 60 ILE CB C 39.4 0.2 1 705 60 60 ILE CD1 C 13.5 0.2 1 706 60 60 ILE CG1 C 27.3 0.2 1 707 60 60 ILE CG2 C 18 0.2 1 708 60 60 ILE N N 125.7 0.2 1 stop_ save_