data_15314 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the DNA binding domain of a nucleoid-associated protein, H-NS, from the phytopathogen Xylella fastidiosa. ; _BMRB_accession_number 15314 _BMRB_flat_file_name bmr15314.str _Entry_type original _Submission_date 2007-06-18 _Accession_date 2007-06-18 _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 Rosselli Luciana K. . 2 Sforca Mauricio L. . 3 Souza Anete P. . 4 Zeri Ana C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 454 "13C chemical shifts" 303 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-10-14 original author . stop_ _Original_release_date 2009-10-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the DNA binding domain of a nucleoid-associated protein, H-NS, from the phytopathogen Xylella fastidiosa.' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rosselli Luciana K. . 2 Sforca Mauricio L. . 3 Souza Anete P. . 4 Zeri Ana C. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HNS79c_monomer _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HNS79c $protein_HNS79c 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_protein_HNS79c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common protein_HNS79c _Molecular_mass 8857.435 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; FNVKQKSEITALVKEVTPPR KAPSKAKREAPIKYWLPHSG ATWSGRGKIPKPFEAWIGTA AYTAWKAKHPDEKFPAFPG ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 ASN 3 VAL 4 LYS 5 GLN 6 LYS 7 SER 8 GLU 9 ILE 10 THR 11 ALA 12 LEU 13 VAL 14 LYS 15 GLU 16 VAL 17 THR 18 PRO 19 PRO 20 ARG 21 LYS 22 ALA 23 PRO 24 SER 25 LYS 26 ALA 27 LYS 28 ARG 29 GLU 30 ALA 31 PRO 32 ILE 33 LYS 34 TYR 35 TRP 36 LEU 37 PRO 38 HIS 39 SER 40 GLY 41 ALA 42 THR 43 TRP 44 SER 45 GLY 46 ARG 47 GLY 48 LYS 49 ILE 50 PRO 51 LYS 52 PRO 53 PHE 54 GLU 55 ALA 56 TRP 57 ILE 58 GLY 59 THR 60 ALA 61 ALA 62 TYR 63 THR 64 ALA 65 TRP 66 LYS 67 ALA 68 LYS 69 HIS 70 PRO 71 ASP 72 GLU 73 LYS 74 PHE 75 PRO 76 ALA 77 PHE 78 PRO 79 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 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 2JR1 "Solution Structure Of The Dna Binding Domain Of A Nucleoid-Associated Protein, H-Ns, From The Phytopathogen Xylella Fastidiosa" 100.00 79 100.00 100.00 2.97e-47 GB AAF83559 "virulence regulator [Xylella fastidiosa 9a5c]" 100.00 134 100.00 100.00 8.96e-49 GB AAO29736 "virulence regulator [Xylella fastidiosa Temecula1]" 100.00 134 98.73 100.00 2.71e-48 GB ACA12952 "virulence regulator [Xylella fastidiosa M12]" 100.00 134 98.73 100.00 2.71e-48 GB ACB93409 "histone family protein nucleoid-structuring protein H-NS [Xylella fastidiosa M23]" 100.00 134 98.73 100.00 2.71e-48 GB ADN62770 "histone family protein nucleoid-structuring protein H-NS [Xylella fastidiosa subsp. fastidiosa GB514]" 100.00 134 98.73 100.00 2.71e-48 REF WP_004090416 "DNA-binding protein H-NS [Xylella fastidiosa]" 100.00 134 98.73 100.00 2.71e-48 REF WP_010893272 "virulence regulator [Xylella fastidiosa]" 100.00 134 100.00 100.00 8.96e-49 REF WP_020852461 "histone-like nucleoid-structuring protein H-NS [Xylella fastidiosa]" 100.00 134 100.00 100.00 8.21e-49 REF WP_057682395 "histone-like nucleoid-structuring protein [Xylella fastidiosa]" 100.00 134 97.47 98.73 2.38e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $protein_HNS79c 'Xylella fastidiosa' 2371 Bacteria . Xylella fastidiosa 9a5c XF0749 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 $protein_HNS79c 'recombinant technology' . Escherichia coli BL21(DE3) pET32Xa/LIC 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 $protein_HNS79c 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' NaCl 200 mM 'natural abundance' 'sodium azide' 1 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $protein_HNS79c 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' NaCl 200 mM 'natural abundance' 'sodium azide' 1 % 'natural abundance' D2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $protein_HNS79c 0.5 mM '[U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' NaCl 200 mM 'natural abundance' 'sodium azide' 1 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 5.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' 'structure solution' stop_ _Details . save_ save_DISCOVER _Saveframe_category software _Name DISCOVER _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'energy minimization' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details 'HNC Triple resonance probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'HNC Triple resonance probe' save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_CCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_Heteronuclear_NOE_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'Heteronuclear NOE' _Sample_label $sample_3 save_ save_Heteronuclear_NOE_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'Heteronuclear NOE' _Sample_label $sample_3 save_ save_T1_Relaxation_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1 Relaxation' _Sample_label $sample_3 save_ save_T1_Relaxation_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1 Relaxation' _Sample_label $sample_3 save_ save_T2_Relaxation_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2 Relaxation' _Sample_label $sample_3 save_ save_T2_Relaxation_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2 Relaxation' _Sample_label $sample_3 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' 0.25 . M pH 6.8 0.5 pH pressure 1 . atm temperature 293 0.2 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 ubiquitin C 13 'methyl carbon' ppm 56.0 external direct . . . 1 water H 1 protons ppm 4.8 internal direct . . . 1 ubiquitin N 15 nitrogen ppm 119.0 external direct . . . 1 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_assignments_HNS79c _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D CCH-TOCSY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HNS79c _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 PHE HA H 6.211 0.03 1 2 1 1 PHE HB2 H 2.809 0.03 2 3 1 1 PHE HB3 H 3.518 0.03 2 4 1 1 PHE HD1 H 6.774 0.03 3 5 1 1 PHE HE1 H 7.176 0.03 3 6 1 1 PHE HZ H 7.082 0.03 1 7 1 1 PHE C C 175.918 0.5 1 8 1 1 PHE CA C 54.876 0.5 1 9 1 1 PHE CB C 42.869 0.5 1 10 1 1 PHE CD1 C 130.34 0.5 3 11 1 1 PHE CE1 C 130.612 0.5 3 12 1 1 PHE CZ C 124.658 0.5 1 13 2 2 ASN H H 9.438 0.03 1 14 2 2 ASN HA H 5.912 0.03 1 15 2 2 ASN HB2 H 3.525 0.03 2 16 2 2 ASN HB3 H 3.229 0.03 2 17 2 2 ASN HD21 H 7.69 0.03 2 18 2 2 ASN HD22 H 7.023 0.03 2 19 2 2 ASN C C 175.436 0.5 1 20 2 2 ASN CA C 54.299 0.5 1 21 2 2 ASN CB C 38.092 0.5 1 22 2 2 ASN N N 121.344 0.2 1 23 2 2 ASN ND2 N 113.894 0.2 1 24 3 3 VAL H H 8.328 0.03 1 25 3 3 VAL HA H 4.161 0.03 1 26 3 3 VAL HB H 2.146 0.03 1 27 3 3 VAL HG2 H 1.039 0.03 2 28 3 3 VAL C C 178.2 0.5 1 29 3 3 VAL CA C 61.577 0.5 1 30 3 3 VAL CB C 32.162 0.5 1 31 3 3 VAL CG2 C 21.615 0.5 1 32 3 3 VAL N N 122.195 0.2 1 33 4 4 LYS H H 8.474 0.03 1 34 4 4 LYS HA H 4.283 0.03 1 35 4 4 LYS HB2 H 1.869 0.03 2 36 4 4 LYS HB3 H 1.869 0.03 2 37 4 4 LYS HD2 H 1.722 0.03 2 38 4 4 LYS HD3 H 1.722 0.03 2 39 4 4 LYS HE2 H 3.284 0.03 2 40 4 4 LYS HG2 H 1.52 0.03 2 41 4 4 LYS HG3 H 1.52 0.03 2 42 4 4 LYS C C 177.509 0.5 1 43 4 4 LYS CA C 55.197 0.5 1 44 4 4 LYS CB C 30.194 0.5 1 45 4 4 LYS N N 122.239 0.2 1 46 5 5 GLN H H 8.507 0.03 1 47 5 5 GLN HA H 4.383 0.03 1 48 5 5 GLN HB2 H 2.074 0.03 2 49 5 5 GLN HB3 H 2.074 0.03 2 50 5 5 GLN HE21 H 7.626 0.03 2 51 5 5 GLN HE22 H 6.957 0.03 2 52 5 5 GLN HG2 H 2.388 0.03 2 53 5 5 GLN HG3 H 2.388 0.03 2 54 5 5 GLN C C 177.44 0.5 1 55 5 5 GLN CA C 55.081 0.5 1 56 5 5 GLN CB C 29.505 0.5 1 57 5 5 GLN CG C 35.426 0.5 1 58 5 5 GLN N N 123.847 0.2 1 59 5 5 GLN NE2 N 113.454 0.2 1 60 6 6 LYS H H 8.407 0.03 1 61 6 6 LYS HA H 4.392 0.03 1 62 6 6 LYS HB2 H 1.883 0.03 2 63 6 6 LYS HB3 H 2.35 0.03 2 64 6 6 LYS HD2 H 1.844 0.03 2 65 6 6 LYS HD3 H 1.779 0.03 2 66 6 6 LYS HE2 H 3.133 0.03 2 67 6 6 LYS HE3 H 3.133 0.03 2 68 6 6 LYS HG2 H 1.549 0.03 2 69 6 6 LYS HG3 H 1.549 0.03 2 70 6 6 LYS C C 178.373 0.5 1 71 6 6 LYS CA C 61.491 0.5 1 72 6 6 LYS CB C 31.993 0.5 1 73 6 6 LYS CD C 27.575 0.5 1 74 6 6 LYS CE C 41.166 0.5 1 75 6 6 LYS CG C 23.945 0.5 1 76 6 6 LYS N N 123.099 0.2 1 77 7 7 SER H H 8.516 0.03 1 78 7 7 SER HA H 4.483 0.03 1 79 7 7 SER HB2 H 3.953 0.03 2 80 7 7 SER HB3 H 3.953 0.03 2 81 7 7 SER C C 175.401 0.5 1 82 7 7 SER CA C 57.37 0.5 1 83 7 7 SER CB C 62.979 0.5 1 84 7 7 SER N N 117.184 0.2 1 85 8 8 GLU H H 8.548 0.03 1 86 8 8 GLU HA H 4.397 0.03 1 87 8 8 GLU HB2 H 2.043 0.03 2 88 8 8 GLU HB3 H 2.043 0.03 2 89 8 8 GLU HG2 H 2.323 0.03 2 90 8 8 GLU HG3 H 2.323 0.03 2 91 8 8 GLU C C 177.785 0.5 1 92 8 8 GLU CA C 55.856 0.5 1 93 8 8 GLU CB C 29.726 0.5 1 94 8 8 GLU CG C 35.51 0.5 1 95 8 8 GLU N N 123.697 0.2 1 96 9 9 ILE H H 8.279 0.03 1 97 9 9 ILE HA H 4.276 0.03 1 98 9 9 ILE HB H 1.979 0.03 1 99 9 9 ILE HD1 H 0.625 0.03 1 100 9 9 ILE HG12 H 1.673 0.03 1 101 9 9 ILE HG13 H 1.228 0.03 1 102 9 9 ILE HG2 H 0.993 0.03 1 103 9 9 ILE C C 177.958 0.5 1 104 9 9 ILE CA C 60.538 0.5 1 105 9 9 ILE CB C 37.725 0.5 1 106 9 9 ILE CD1 C 11.705 0.5 1 107 9 9 ILE CG1 C 28.842 0.5 1 108 9 9 ILE CG2 C 15.672 0.5 1 109 9 9 ILE N N 122.616 0.2 1 110 10 10 THR H H 8.255 0.03 1 111 10 10 THR HA H 4.592 0.03 1 112 10 10 THR HB H 4.23 0.03 1 113 10 10 THR HG2 H 1.31 0.03 1 114 10 10 THR C C 174.993 0.5 1 115 10 10 THR CA C 61.01 0.5 1 116 10 10 THR CB C 68.505 0.5 1 117 10 10 THR CG2 C 20.316 0.5 1 118 10 10 THR N N 119.401 0.2 1 119 11 11 ALA H H 8.308 0.03 1 120 11 11 ALA HA H 4.4 0.03 1 121 11 11 ALA HB H 1.449 0.03 1 122 11 11 ALA C C 178.822 0.5 1 123 11 11 ALA CA C 51.438 0.5 1 124 11 11 ALA CB C 18.303 0.5 1 125 11 11 ALA N N 127.285 0.2 1 126 12 12 LEU H H 8.228 0.03 1 127 12 12 LEU HA H 4.457 0.03 1 128 12 12 LEU HB2 H 1.713 0.03 2 129 12 12 LEU HB3 H 2.04 0.03 2 130 12 12 LEU HD1 H 0.997 0.03 2 131 12 12 LEU HD2 H 0.635 0.03 2 132 12 12 LEU HG H 1.363 0.03 1 133 12 12 LEU C C 178.787 0.5 1 134 12 12 LEU CA C 54.261 0.5 1 135 12 12 LEU CB C 41.457 0.5 1 136 12 12 LEU CD1 C 23.608 0.5 1 137 12 12 LEU CG C 26.056 0.5 1 138 12 12 LEU N N 122.431 0.2 1 139 13 13 VAL H H 8.171 0.03 1 140 13 13 VAL HA H 4.164 0.03 1 141 13 13 VAL HB H 2.131 0.03 1 142 13 13 VAL HG2 H 1.03 0.03 2 143 13 13 VAL C C 177.412 0.5 1 144 13 13 VAL CA C 61.489 0.5 1 145 13 13 VAL CB C 31.791 0.5 1 146 13 13 VAL CG2 C 21.497 0.5 1 147 13 13 VAL N N 122.619 0.2 1 148 14 14 LYS H H 8.459 0.03 1 149 14 14 LYS HA H 4.375 0.03 1 150 14 14 LYS HB2 H 1.868 0.03 2 151 14 14 LYS HB3 H 2.082 0.03 2 152 14 14 LYS HD2 H 1.756 0.03 2 153 14 14 LYS HD3 H 1.756 0.03 2 154 14 14 LYS HE2 H 3.104 0.03 2 155 14 14 LYS HE3 H 3.104 0.03 2 156 14 14 LYS HG2 H 1.513 0.03 2 157 14 14 LYS HG3 H 1.513 0.03 2 158 14 14 LYS C C 177.509 0.5 1 159 14 14 LYS CA C 55.532 0.5 1 160 14 14 LYS CB C 32.114 0.5 1 161 14 14 LYS CD C 28.082 0.5 1 162 14 14 LYS CE C 40.829 0.5 1 163 14 14 LYS CG C 23.945 0.5 1 164 14 14 LYS N N 125.566 0.2 1 165 15 15 GLU H H 8.434 0.03 1 166 15 15 GLU HA H 4.38 0.03 1 167 15 15 GLU HB2 H 2.167 0.03 2 168 15 15 GLU HB3 H 2.167 0.03 2 169 15 15 GLU HG2 H 2.381 0.03 2 170 15 15 GLU HG3 H 2.381 0.03 2 171 15 15 GLU C C 177.44 0.5 1 172 15 15 GLU CA C 55.302 0.5 1 173 15 15 GLU CB C 29.616 0.5 1 174 15 15 GLU N N 123.95 0.2 1 175 16 16 VAL H H 8.326 0.03 1 176 16 16 VAL HA H 4.205 0.03 1 177 16 16 VAL HB H 2.148 0.03 1 178 16 16 VAL HG2 H 1.03 0.03 2 179 16 16 VAL CA C 61.613 0.5 1 180 16 16 VAL CB C 32.231 0.5 1 181 16 16 VAL N N 123.175 0.2 1 182 17 17 THR H H 8.171 0.03 1 183 17 17 THR HA H 4.47 0.03 1 184 17 17 THR HB H 3.976 0.03 1 185 17 17 THR HG2 H 1.287 0.03 1 186 17 17 THR CA C 57.893 0.5 1 187 17 17 THR CB C 70.047 0.5 1 188 17 17 THR N N 119.533 0.2 1 189 19 19 PRO HA H 4.355 0.03 1 190 19 19 PRO HB2 H 2.297 0.03 2 191 19 19 PRO HG2 H 2.041 0.03 2 192 19 19 PRO C C 177.057 0.5 1 193 19 19 PRO CA C 61.531 0.5 1 194 19 19 PRO CB C 31.869 0.5 1 195 20 20 ARG H H 8.435 0.03 1 196 20 20 ARG HA H 4.391 0.03 1 197 20 20 ARG HB2 H 1.786 0.03 2 198 20 20 ARG HB3 H 1.83 0.03 2 199 20 20 ARG HD2 H 3.091 0.03 2 200 20 20 ARG HD3 H 3.091 0.03 2 201 20 20 ARG HG2 H 1.534 0.03 2 202 20 20 ARG HG3 H 1.523 0.03 2 203 20 20 ARG C C 177.509 0.5 1 204 20 20 ARG CA C 55.3 0.5 1 205 20 20 ARG CB C 32.492 0.5 1 206 20 20 ARG CD C 42.56 0.5 1 207 20 20 ARG CG C 28.166 0.5 1 208 20 20 ARG N N 126.489 0.2 1 209 21 21 LYS H H 8.426 0.03 1 210 21 21 LYS HA H 4.397 0.03 1 211 21 21 LYS HB2 H 1.817 0.03 2 212 21 21 LYS HB3 H 1.943 0.03 2 213 21 21 LYS HD2 H 1.712 0.03 2 214 21 21 LYS HD3 H 1.712 0.03 2 215 21 21 LYS HE2 H 3.229 0.03 2 216 21 21 LYS HE3 H 3.229 0.03 2 217 21 21 LYS HG2 H 1.597 0.03 2 218 21 21 LYS HG3 H 1.597 0.03 2 219 21 21 LYS C C 177.412 0.5 1 220 21 21 LYS CA C 55.296 0.5 1 221 21 21 LYS CB C 29.837 0.5 1 222 21 21 LYS CD C 26.309 0.5 1 223 21 21 LYS CE C 39.393 0.5 1 224 21 21 LYS N N 123.626 0.2 1 225 22 22 ALA H H 8.378 0.03 1 226 22 22 ALA HA H 4.628 0.03 1 227 22 22 ALA HB H 1.413 0.03 1 228 22 22 ALA CA C 49.376 0.5 1 229 22 22 ALA CB C 17.501 0.5 1 230 22 22 ALA N N 127.197 0.2 1 231 23 23 PRO HA H 4.219 0.03 1 232 23 23 PRO HB2 H 1.86 0.03 2 233 23 23 PRO HD2 H 3.78 0.03 2 234 23 23 PRO HG2 H 1.611 0.03 2 235 23 23 PRO C C 177.44 0.5 1 236 23 23 PRO CA C 61.724 0.5 1 237 23 23 PRO CB C 32.162 0.5 1 238 24 24 SER H H 8.425 0.03 1 239 24 24 SER HA H 4.344 0.03 1 240 24 24 SER HB2 H 3.892 0.03 2 241 24 24 SER HB3 H 3.892 0.03 2 242 24 24 SER C C 175.61 0.5 1 243 24 24 SER CA C 58.845 0.5 1 244 24 24 SER CB C 68.92 0.5 1 245 24 24 SER N N 122.433 0.2 1 246 25 25 LYS H H 8.323 0.03 1 247 25 25 LYS HA H 4.137 0.03 1 248 25 25 LYS HB2 H 1.861 0.03 2 249 25 25 LYS HB3 H 1.985 0.03 2 250 25 25 LYS HD2 H 1.551 0.03 2 251 25 25 LYS HD3 H 1.551 0.03 2 252 25 25 LYS HG2 H 1.507 0.03 2 253 25 25 LYS HG3 H 1.507 0.03 2 254 25 25 LYS C C 177.462 0.5 1 255 25 25 LYS CA C 55.504 0.5 1 256 25 25 LYS CB C 32.155 0.5 1 257 25 25 LYS CD C 28.504 0.5 1 258 25 25 LYS CG C 24.03 0.5 1 259 25 25 LYS N N 121.718 0.2 1 260 26 26 ALA H H 8.333 0.03 1 261 26 26 ALA HA H 4.334 0.03 1 262 26 26 ALA HB H 1.455 0.03 1 263 26 26 ALA CA C 51.512 0.5 1 264 26 26 ALA CB C 18.486 0.5 1 265 26 26 ALA N N 125.817 0.2 1 266 27 27 LYS H H 8.347 0.03 1 267 27 27 LYS HA H 4.354 0.03 1 268 27 27 LYS HB2 H 1.877 0.03 2 269 27 27 LYS HB3 H 1.877 0.03 2 270 27 27 LYS HD2 H 1.54 0.03 2 271 27 27 LYS HD3 H 1.54 0.03 2 272 27 27 LYS HE2 H 3.104 0.03 2 273 27 27 LYS HE3 H 3.104 0.03 2 274 27 27 LYS HG2 H 1.494 0.03 2 275 27 27 LYS HG3 H 1.494 0.03 2 276 27 27 LYS C C 177.923 0.5 1 277 27 27 LYS CA C 55.413 0.5 1 278 27 27 LYS CB C 32.162 0.5 1 279 27 27 LYS CD C 29.686 0.5 1 280 27 27 LYS CE C 40.238 0.5 1 281 27 27 LYS CG C 24.705 0.5 1 282 27 27 LYS N N 121.81 0.2 1 283 28 28 ARG H H 8.44 0.03 1 284 28 28 ARG HA H 4.672 0.03 1 285 28 28 ARG HB2 H 2.2 0.03 2 286 28 28 ARG HB3 H 2.2 0.03 2 287 28 28 ARG HD2 H 3.287 0.03 2 288 28 28 ARG HD3 H 3.287 0.03 2 289 28 28 ARG HG2 H 1.409 0.03 2 290 28 28 ARG HG3 H 1.409 0.03 2 291 28 28 ARG C C 177.474 0.5 1 292 28 28 ARG CA C 55.14 0.5 1 293 28 28 ARG CB C 28.508 0.5 1 294 28 28 ARG N N 122.679 0.2 1 295 29 29 GLU H H 8.47 0.03 1 296 29 29 GLU HA H 4.391 0.03 1 297 29 29 GLU HB2 H 2.127 0.03 2 298 29 29 GLU HB3 H 2.127 0.03 2 299 29 29 GLU HG2 H 2.316 0.03 2 300 29 29 GLU HG3 H 2.316 0.03 2 301 29 29 GLU C C 177.057 0.5 1 302 29 29 GLU CA C 55.634 0.5 1 303 29 29 GLU CB C 32.461 0.5 1 304 29 29 GLU CG C 37.283 0.5 1 305 29 29 GLU N N 124.395 0.2 1 306 30 30 ALA H H 8.485 0.03 1 307 30 30 ALA HA H 4.652 0.03 1 308 30 30 ALA HB H 1.428 0.03 1 309 30 30 ALA CA C 49.523 0.5 1 310 30 30 ALA CB C 17.328 0.5 1 311 30 30 ALA N N 128.118 0.2 1 312 31 31 PRO HA H 4.44 0.03 1 313 31 31 PRO HB2 H 2.3 0.03 2 314 31 31 PRO HB3 H 2.447 0.03 2 315 31 31 PRO HD2 H 3.623 0.03 2 316 31 31 PRO HD3 H 3.623 0.03 2 317 31 31 PRO HG2 H 2.018 0.03 2 318 31 31 PRO HG3 H 2.018 0.03 2 319 31 31 PRO C C 177.612 0.5 1 320 31 31 PRO CA C 61.605 0.5 1 321 31 31 PRO CB C 31.616 0.5 1 322 32 32 ILE H H 8.202 0.03 1 323 32 32 ILE HA H 3.503 0.03 1 324 32 32 ILE HB H 1.408 0.03 1 325 32 32 ILE HD1 H 0.609 0.03 1 326 32 32 ILE HG12 H 0.99 0.03 1 327 32 32 ILE HG13 H 0.99 0.03 1 328 32 32 ILE HG2 H 0.32 0.03 1 329 32 32 ILE C C 176.061 0.5 1 330 32 32 ILE CA C 60.929 0.5 1 331 32 32 ILE CB C 37.219 0.5 1 332 32 32 ILE CD1 C 11.199 0.5 1 333 32 32 ILE CG1 C 26.478 0.5 1 334 32 32 ILE CG2 C 18.036 0.5 1 335 32 32 ILE N N 121.27 0.2 1 336 33 33 LYS H H 7.434 0.03 1 337 33 33 LYS HA H 4.37 0.03 1 338 33 33 LYS HB2 H 1.939 0.03 2 339 33 33 LYS HB3 H 1.939 0.03 2 340 33 33 LYS HD2 H 1.511 0.03 2 341 33 33 LYS HD3 H 1.511 0.03 2 342 33 33 LYS HE2 H 3 0.03 2 343 33 33 LYS HE3 H 3 0.03 2 344 33 33 LYS HG2 H 1.208 0.03 2 345 33 33 LYS HG3 H 1.208 0.03 2 346 33 33 LYS C C 176.96 0.5 1 347 33 33 LYS CA C 56.553 0.5 1 348 33 33 LYS CB C 35.043 0.5 1 349 33 33 LYS CD C 28.082 0.5 1 350 33 33 LYS CE C 42.264 0.5 1 351 33 33 LYS CG C 23.945 0.5 1 352 33 33 LYS N N 126.133 0.2 1 353 34 34 TYR H H 7.974 0.03 1 354 34 34 TYR HA H 4.551 0.03 1 355 34 34 TYR HB2 H 3.08 0.03 2 356 34 34 TYR HB3 H 3.08 0.03 2 357 34 34 TYR HD1 H 6.994 0.03 3 358 34 34 TYR HE1 H 7 0.03 3 359 34 34 TYR CA C 57.337 0.5 1 360 34 34 TYR CB C 38.051 0.5 1 361 34 34 TYR CD1 C 132.952 0.5 3 362 34 34 TYR CE1 C 117.013 0.5 3 363 34 34 TYR N N 121.936 0.2 1 364 35 35 TRP H H 7.912 0.03 1 365 35 35 TRP HA H 4.687 0.03 1 366 35 35 TRP HB2 H 3.243 0.03 2 367 35 35 TRP HB3 H 3.243 0.03 2 368 35 35 TRP HE1 H 9.979 0.03 1 369 35 35 TRP HE3 H 7.41 0.03 1 370 35 35 TRP HH2 H 6.774 0.03 1 371 35 35 TRP HZ2 H 7.201 0.03 1 372 35 35 TRP HZ3 H 6.046 0.03 1 373 35 35 TRP C C 171.862 0.5 1 374 35 35 TRP CA C 56.72 0.5 1 375 35 35 TRP CB C 28.638 0.5 1 376 35 35 TRP CE3 C 119.309 0.5 1 377 35 35 TRP CH2 C 130.34 0.5 1 378 35 35 TRP CZ2 C 115.072 0.5 1 379 35 35 TRP CZ3 C 129.419 0.5 1 380 35 35 TRP N N 122.844 0.2 1 381 35 35 TRP NE1 N 131.265 0.2 1 382 36 36 LEU H H 7.598 0.03 1 383 36 36 LEU HA H 4.028 0.03 1 384 36 36 LEU HB2 H 1.046 0.03 2 385 36 36 LEU HB3 H 1.508 0.03 2 386 36 36 LEU HD1 H -0.223 0.03 2 387 36 36 LEU HD2 H -0.47 0.03 2 388 36 36 LEU HG H 0.008 0.03 1 389 36 36 LEU CA C 47.586 0.5 1 390 36 36 LEU CB C 39.448 0.5 1 391 36 36 LEU CD1 C 24.452 0.5 1 392 36 36 LEU CD2 C 21.714 0.5 1 393 36 36 LEU CG C 24.452 0.5 1 394 36 36 LEU N N 117.117 0.2 1 395 37 37 PRO HA H 4.34 0.03 1 396 37 37 PRO HB2 H 2.294 0.03 2 397 37 37 PRO HB3 H 2.294 0.03 2 398 37 37 PRO HD2 H 3.626 0.03 2 399 37 37 PRO HD3 H 3.626 0.03 2 400 37 37 PRO HG2 H 2.117 0.03 2 401 37 37 PRO HG3 H 2.117 0.03 2 402 37 37 PRO C C 175.85 0.5 1 403 37 37 PRO CA C 62.513 0.5 1 404 37 37 PRO CB C 31.51 0.5 1 405 38 38 HIS H H 7.704 0.03 1 406 38 38 HIS HA H 4.366 0.03 1 407 38 38 HIS HB2 H 2.992 0.03 2 408 38 38 HIS HB3 H 3.163 0.03 2 409 38 38 HIS HD2 H 8.728 0.03 1 410 38 38 HIS HE1 H 7.345 0.03 1 411 38 38 HIS C C 176.772 0.5 1 412 38 38 HIS CA C 56.604 0.5 1 413 38 38 HIS CB C 28.736 0.5 1 414 38 38 HIS CD2 C 134.413 0.5 1 415 38 38 HIS CE1 C 130.921 0.5 1 416 38 38 HIS N N 111.845 0.2 1 417 39 39 SER H H 6.451 0.03 1 418 39 39 SER HA H 4.62 0.03 1 419 39 39 SER HB2 H 3.844 0.03 2 420 39 39 SER HB3 H 3.844 0.03 2 421 39 39 SER C C 176.576 0.5 1 422 39 39 SER CA C 56.604 0.5 1 423 39 39 SER CB C 65.579 0.5 1 424 39 39 SER N N 113.386 0.2 1 425 40 40 GLY H H 8.42 0.03 1 426 40 40 GLY HA2 H 4.346 0.03 2 427 40 40 GLY HA3 H 3.741 0.03 2 428 40 40 GLY C C 176.997 0.5 1 429 40 40 GLY CA C 44.153 0.5 1 430 40 40 GLY N N 113.16 0.2 1 431 41 41 ALA H H 7.187 0.03 1 432 41 41 ALA HA H 4.397 0.03 1 433 41 41 ALA HB H 1.204 0.03 1 434 41 41 ALA C C 177.989 0.5 1 435 41 41 ALA CA C 51.533 0.5 1 436 41 41 ALA CB C 17.99 0.5 1 437 41 41 ALA N N 123.786 0.2 1 438 42 42 THR H H 8.358 0.03 1 439 42 42 THR HA H 5.612 0.03 1 440 42 42 THR HB H 4.232 0.03 1 441 42 42 THR HG2 H 1.23 0.03 1 442 42 42 THR C C 175.505 0.5 1 443 42 42 THR CA C 58.816 0.5 1 444 42 42 THR CB C 71.944 0.5 1 445 42 42 THR CG2 C 21.328 0.5 1 446 42 42 THR N N 108.609 0.2 1 447 43 43 TRP H H 8.625 0.03 1 448 43 43 TRP HA H 5.338 0.03 1 449 43 43 TRP HB2 H 2.233 0.03 2 450 43 43 TRP HB3 H 2.327 0.03 2 451 43 43 TRP HE1 H 9.853 0.03 1 452 43 43 TRP HE3 H 7.408 0.03 1 453 43 43 TRP HH2 H 7.305 0.03 1 454 43 43 TRP HZ2 H 7.55 0.03 1 455 43 43 TRP HZ3 H 6.898 0.03 1 456 43 43 TRP C C 177.892 0.5 1 457 43 43 TRP CA C 54.345 0.5 1 458 43 43 TRP CB C 31.571 0.5 1 459 43 43 TRP CE3 C 119.101 0.5 1 460 43 43 TRP CH2 C 123.955 0.5 1 461 43 43 TRP CZ2 C 113.347 0.5 1 462 43 43 TRP CZ3 C 121.606 0.5 1 463 43 43 TRP N N 117.778 0.2 1 464 43 43 TRP NE1 N 131.151 0.2 1 465 44 44 SER H H 8.451 0.03 1 466 44 44 SER HA H 4.498 0.03 1 467 44 44 SER HB2 H 3.946 0.03 2 468 44 44 SER HB3 H 3.946 0.03 2 469 44 44 SER C C 175.85 0.5 1 470 44 44 SER CA C 57.363 0.5 1 471 44 44 SER CB C 62.55 0.5 1 472 44 44 SER N N 117.818 0.2 1 473 45 45 GLY H H 7.513 0.03 1 474 45 45 GLY HA2 H 4.344 0.03 2 475 45 45 GLY HA3 H 3.775 0.03 2 476 45 45 GLY C C 172.858 0.5 1 477 45 45 GLY CA C 44.312 0.5 1 478 45 45 GLY N N 111.146 0.2 1 479 46 46 ARG H H 8.534 0.03 1 480 46 46 ARG HA H 4.632 0.03 1 481 46 46 ARG HB2 H 1.713 0.03 2 482 46 46 ARG HB3 H 1.905 0.03 2 483 46 46 ARG HD2 H 3.179 0.03 2 484 46 46 ARG HD3 H 3.179 0.03 2 485 46 46 ARG HG2 H 1.484 0.03 2 486 46 46 ARG HG3 H 1.484 0.03 2 487 46 46 ARG C C 177.983 0.5 1 488 46 46 ARG CA C 53.53 0.5 1 489 46 46 ARG CB C 31.064 0.5 1 490 46 46 ARG CD C 42.01 0.5 1 491 46 46 ARG CG C 26.14 0.5 1 492 46 46 ARG N N 120.921 0.2 1 493 47 47 GLY H H 8.864 0.03 1 494 47 47 GLY HA2 H 3.919 0.03 2 495 47 47 GLY HA3 H 4.336 0.03 2 496 47 47 GLY C C 177.44 0.5 1 497 47 47 GLY CA C 44.06 0.5 1 498 47 47 GLY N N 111.872 0.2 1 499 48 48 LYS H H 7.752 0.03 1 500 48 48 LYS HA H 4.274 0.03 1 501 48 48 LYS HB2 H 1.763 0.03 2 502 48 48 LYS HB3 H 1.763 0.03 2 503 48 48 LYS HD2 H 1.497 0.03 2 504 48 48 LYS HD3 H 1.497 0.03 2 505 48 48 LYS HE2 H 3.243 0.03 2 506 48 48 LYS HE3 H 3.243 0.03 2 507 48 48 LYS HG2 H 1.324 0.03 2 508 48 48 LYS HG3 H 1.324 0.03 2 509 48 48 LYS C C 178.053 0.5 1 510 48 48 LYS CA C 55.302 0.5 1 511 48 48 LYS CB C 32.162 0.5 1 512 48 48 LYS N N 125.971 0.2 1 513 49 49 ILE H H 8.236 0.03 1 514 49 49 ILE HA H 2.797 0.03 1 515 49 49 ILE HB H 1.578 0.03 1 516 49 49 ILE HD1 H 0.707 0.03 1 517 49 49 ILE HG12 H 1.095 0.03 1 518 49 49 ILE HG13 H 1.095 0.03 1 519 49 49 ILE HG2 H 0.315 0.03 1 520 49 49 ILE CA C 58.222 0.5 1 521 49 49 ILE CB C 37.578 0.5 1 522 49 49 ILE CD1 C 12.887 0.5 1 523 49 49 ILE CG1 C 27.575 0.5 1 524 49 49 ILE CG2 C 17.879 0.5 1 525 49 49 ILE N N 126.182 0.2 1 526 50 50 PRO HA H 4.344 0.03 1 527 50 50 PRO HB2 H 1.912 0.03 2 528 50 50 PRO HD2 H 3.808 0.03 2 529 50 50 PRO C C 178.547 0.5 1 530 50 50 PRO CA C 60.998 0.5 1 531 50 50 PRO CB C 32.796 0.5 1 532 50 50 PRO CD C 49.7 0.5 1 533 51 51 LYS H H 9.065 0.03 1 534 51 51 LYS HA H 4.87 0.03 1 535 51 51 LYS HB2 H 1.689 0.03 2 536 51 51 LYS HB3 H 1.689 0.03 2 537 51 51 LYS HE2 H 2.776 0.03 2 538 51 51 LYS HE3 H 2.875 0.03 2 539 51 51 LYS CA C 59.788 0.5 1 540 51 51 LYS CB C 28.838 0.5 1 541 51 51 LYS N N 125.299 0.2 1 542 52 52 PRO HA H 4.391 0.03 1 543 52 52 PRO HB2 H 2.31 0.03 2 544 52 52 PRO HB3 H 2.31 0.03 2 545 52 52 PRO HD2 H 3.8 0.03 2 546 52 52 PRO HD3 H 3.8 0.03 2 547 52 52 PRO HG2 H 1.961 0.03 2 548 52 52 PRO HG3 H 1.961 0.03 2 549 52 52 PRO C C 181.184 0.5 1 550 52 52 PRO CA C 64.975 0.5 1 551 52 52 PRO CB C 30.072 0.5 1 552 52 52 PRO CD C 49.7 0.5 1 553 53 53 PHE H H 7.144 0.03 1 554 53 53 PHE HA H 3.875 0.03 1 555 53 53 PHE HB2 H 2.21 0.03 2 556 53 53 PHE HB3 H 2.74 0.03 2 557 53 53 PHE HD1 H 7.087 0.03 3 558 53 53 PHE HE1 H 7.349 0.03 3 559 53 53 PHE C C 177.838 0.5 1 560 53 53 PHE CA C 60.265 0.5 1 561 53 53 PHE CB C 37.091 0.5 1 562 53 53 PHE CD1 C 130.464 0.5 3 563 53 53 PHE CE1 C 126.311 0.5 3 564 53 53 PHE N N 116.868 0.2 1 565 54 54 GLU H H 7.788 0.03 1 566 54 54 GLU HA H 3.997 0.03 1 567 54 54 GLU HB2 H 2.009 0.03 2 568 54 54 GLU HB3 H 2.158 0.03 2 569 54 54 GLU HG2 H 2.298 0.03 2 570 54 54 GLU HG3 H 2.298 0.03 2 571 54 54 GLU C C 180.998 0.5 1 572 54 54 GLU CA C 58.691 0.5 1 573 54 54 GLU CB C 29.328 0.5 1 574 54 54 GLU CG C 35.679 0.5 1 575 54 54 GLU N N 120.523 0.2 1 576 55 55 ALA H H 8.379 0.03 1 577 55 55 ALA HA H 4.086 0.03 1 578 55 55 ALA HB H 1.487 0.03 1 579 55 55 ALA C C 180.899 0.5 1 580 55 55 ALA CA C 53.119 0.5 1 581 55 55 ALA CB C 17.854 0.5 1 582 55 55 ALA N N 119.006 0.2 1 583 56 56 TRP H H 7.575 0.03 1 584 56 56 TRP HA H 4.616 0.03 1 585 56 56 TRP HB2 H 3.412 0.03 2 586 56 56 TRP HB3 H 3.412 0.03 2 587 56 56 TRP HE1 H 10.138 0.03 1 588 56 56 TRP HH2 H 6.652 0.03 1 589 56 56 TRP HZ2 H 7.291 0.03 1 590 56 56 TRP C C 179.334 0.5 1 591 56 56 TRP CA C 59.039 0.5 1 592 56 56 TRP CB C 27.791 0.5 1 593 56 56 TRP CH2 C 123.624 0.5 1 594 56 56 TRP CZ2 C 113.069 0.5 1 595 56 56 TRP N N 119.77 0.2 1 596 56 56 TRP NE1 N 133.493 0.2 1 597 57 57 ILE H H 7.291 0.03 1 598 57 57 ILE HA H 2.517 0.03 1 599 57 57 ILE HB H 1.767 0.03 1 600 57 57 ILE HD1 H 0.997 0.03 1 601 57 57 ILE HG12 H 1.247 0.03 1 602 57 57 ILE HG2 H 0.675 0.03 1 603 57 57 ILE C C 177.768 0.5 1 604 57 57 ILE CA C 62.722 0.5 1 605 57 57 ILE CB C 36.507 0.5 1 606 57 57 ILE CD1 C 12.957 0.5 1 607 57 57 ILE CG1 C 27.406 0.5 1 608 57 57 ILE CG2 C 15.926 0.5 1 609 57 57 ILE N N 117.374 0.2 1 610 58 58 GLY H H 6.565 0.03 1 611 58 58 GLY HA2 H 3.985 0.03 2 612 58 58 GLY HA3 H 4.069 0.03 2 613 58 58 GLY C C 178.787 0.5 1 614 58 58 GLY CA C 43.958 0.5 1 615 58 58 GLY N N 110.422 0.2 1 616 59 59 THR H H 7.629 0.03 1 617 59 59 THR HA H 4.554 0.03 1 618 59 59 THR HB H 3.952 0.03 1 619 59 59 THR HG2 H 1.506 0.03 1 620 59 59 THR CA C 60.466 0.5 1 621 59 59 THR CB C 71.728 0.5 1 622 59 59 THR N N 111.6 0.2 1 623 60 60 ALA H H 9.01 0.03 1 624 60 60 ALA HA H 4.917 0.03 1 625 60 60 ALA HB H 1.536 0.03 1 626 60 60 ALA C C 182.933 0.5 1 627 60 60 ALA CA C 54.222 0.5 1 628 60 60 ALA CB C 18.122 0.5 1 629 60 60 ALA N N 125.89 0.2 1 630 61 61 ALA H H 8.368 0.03 1 631 61 61 ALA HA H 4.256 0.03 1 632 61 61 ALA HB H 1.716 0.03 1 633 61 61 ALA C C 182.536 0.5 1 634 61 61 ALA CA C 54.071 0.5 1 635 61 61 ALA CB C 18.122 0.5 1 636 61 61 ALA N N 121.272 0.2 1 637 62 62 TYR H H 7.31 0.03 1 638 62 62 TYR HA H 3.381 0.03 1 639 62 62 TYR HB2 H 2.693 0.03 2 640 62 62 TYR HB3 H 2.693 0.03 2 641 62 62 TYR HD1 H 7.021 0.03 3 642 62 62 TYR HE1 H 6.98 0.03 3 643 62 62 TYR C C 177.889 0.5 1 644 62 62 TYR CA C 60.203 0.5 1 645 62 62 TYR CB C 36.771 0.5 1 646 62 62 TYR CD1 C 133.038 0.5 3 647 62 62 TYR CE1 C 117.05 0.5 3 648 62 62 TYR N N 122.066 0.2 1 649 63 63 THR H H 8.303 0.03 1 650 63 63 THR HA H 4.405 0.03 1 651 63 63 THR HB H 4.239 0.03 1 652 63 63 THR HG2 H 1.304 0.03 1 653 63 63 THR C C 178.2 0.5 1 654 63 63 THR CA C 65.547 0.5 1 655 63 63 THR CB C 67.47 0.5 1 656 63 63 THR N N 117.473 0.2 1 657 64 64 ALA H H 7.931 0.03 1 658 64 64 ALA HA H 4.22 0.03 1 659 64 64 ALA HB H 1.577 0.03 1 660 64 64 ALA C C 181.966 0.5 1 661 64 64 ALA CA C 53.966 0.5 1 662 64 64 ALA CB C 17.432 0.5 1 663 64 64 ALA N N 123.649 0.2 1 664 65 65 TRP H H 8.049 0.03 1 665 65 65 TRP HA H 4.294 0.03 1 666 65 65 TRP HB2 H 3.626 0.03 2 667 65 65 TRP HB3 H 3.626 0.03 2 668 65 65 TRP HE1 H 10.312 0.03 1 669 65 65 TRP HH2 H 6.612 0.03 1 670 65 65 TRP HZ2 H 7.101 0.03 1 671 65 65 TRP C C 181.255 0.5 1 672 65 65 TRP CA C 61.458 0.5 1 673 65 65 TRP CB C 27.748 0.5 1 674 65 65 TRP CH2 C 118.871 0.5 1 675 65 65 TRP CZ2 C 113.105 0.5 1 676 65 65 TRP N N 121.372 0.2 1 677 65 65 TRP NE1 N 130.602 0.2 1 678 66 66 LYS H H 9.624 0.03 1 679 66 66 LYS HA H 4.352 0.03 1 680 66 66 LYS HB2 H 1.816 0.03 2 681 66 66 LYS HB3 H 1.919 0.03 2 682 66 66 LYS HD2 H 1.763 0.03 2 683 66 66 LYS HD3 H 1.763 0.03 2 684 66 66 LYS HE2 H 3.026 0.03 2 685 66 66 LYS HG2 H 1.539 0.03 2 686 66 66 LYS HG3 H 1.539 0.03 2 687 66 66 LYS C C 180.615 0.5 1 688 66 66 LYS CA C 56.03 0.5 1 689 66 66 LYS CB C 30.842 0.5 1 690 66 66 LYS CD C 28.166 0.5 1 691 66 66 LYS CE C 40.913 0.5 1 692 66 66 LYS CG C 24.861 0.5 1 693 66 66 LYS N N 123.631 0.2 1 694 67 67 ALA H H 8.822 0.03 1 695 67 67 ALA HA H 4.027 0.03 1 696 67 67 ALA HB H 1.492 0.03 1 697 67 67 ALA C C 180.899 0.5 1 698 67 67 ALA CA C 53.759 0.5 1 699 67 67 ALA CB C 17.534 0.5 1 700 67 67 ALA N N 120.803 0.2 1 701 68 68 LYS H H 6.888 0.03 1 702 68 68 LYS HA H 4.233 0.03 1 703 68 68 LYS HB2 H 1.792 0.03 2 704 68 68 LYS HB3 H 1.792 0.03 2 705 68 68 LYS HD2 H 1.545 0.03 2 706 68 68 LYS HD3 H 1.545 0.03 2 707 68 68 LYS HE2 H 3.086 0.03 2 708 68 68 LYS HE3 H 3.086 0.03 2 709 68 68 LYS HG2 H 1.411 0.03 2 710 68 68 LYS HG3 H 1.411 0.03 2 711 68 68 LYS C C 175.989 0.5 1 712 68 68 LYS CA C 54.355 0.5 1 713 68 68 LYS CB C 33.056 0.5 1 714 68 68 LYS CD C 27.829 0.5 1 715 68 68 LYS CE C 41.673 0.5 1 716 68 68 LYS CG C 24.452 0.5 1 717 68 68 LYS N N 113.741 0.2 1 718 69 69 HIS H H 7.111 0.03 1 719 69 69 HIS HA H 4.768 0.03 1 720 69 69 HIS HB2 H 2.562 0.03 2 721 69 69 HIS HB3 H 2.562 0.03 2 722 69 69 HIS HD2 H 8.114 0.03 1 723 69 69 HIS HE1 H 7.478 0.03 1 724 69 69 HIS CA C 52.654 0.5 1 725 69 69 HIS CB C 27.381 0.5 1 726 69 69 HIS CD2 C 136.572 0.5 1 727 69 69 HIS CE1 C 131.327 0.5 1 728 69 69 HIS N N 120.596 0.2 1 729 70 70 PRO HA H 4.23 0.03 1 730 70 70 PRO HB2 H 2.327 0.03 2 731 70 70 PRO HB3 H 2.327 0.03 2 732 70 70 PRO HD2 H 3.8 0.03 2 733 70 70 PRO HD3 H 3.505 0.03 2 734 70 70 PRO HG2 H 1.961 0.03 2 735 70 70 PRO HG3 H 1.961 0.03 2 736 70 70 PRO C C 179.651 0.5 1 737 70 70 PRO CA C 64.184 0.5 1 738 70 70 PRO CB C 30.854 0.5 1 739 70 70 PRO CD C 49.319 0.5 1 740 71 71 ASP H H 8.619 0.03 1 741 71 71 ASP HA H 4.917 0.03 1 742 71 71 ASP HB2 H 2.741 0.03 2 743 71 71 ASP HB3 H 2.946 0.03 2 744 71 71 ASP C C 177.057 0.5 1 745 71 71 ASP CA C 52.975 0.5 1 746 71 71 ASP CB C 40.475 0.5 1 747 71 71 ASP N N 116.294 0.2 1 748 72 72 GLU H H 7.389 0.03 1 749 72 72 GLU HA H 4.92 0.03 1 750 72 72 GLU HB2 H 2.159 0.03 2 751 72 72 GLU HB3 H 2.159 0.03 2 752 72 72 GLU HG2 H 2.388 0.03 2 753 72 72 GLU HG3 H 2.388 0.03 2 754 72 72 GLU C C 176.986 0.5 1 755 72 72 GLU CA C 54.236 0.5 1 756 72 72 GLU CB C 33.622 0.5 1 757 72 72 GLU CG C 36.43 0.5 1 758 72 72 GLU N N 120.136 0.2 1 759 73 73 LYS H H 9.155 0.03 1 760 73 73 LYS HA H 4.245 0.03 1 761 73 73 LYS HB2 H 1.69 0.03 2 762 73 73 LYS HB3 H 1.854 0.03 2 763 73 73 LYS HD2 H 1.585 0.03 2 764 73 73 LYS HD3 H 1.585 0.03 2 765 73 73 LYS HE2 H 3.278 0.03 2 766 73 73 LYS HE3 H 3.278 0.03 2 767 73 73 LYS HG2 H 1.403 0.03 2 768 73 73 LYS HG3 H 1.403 0.03 2 769 73 73 LYS C C 176.68 0.5 1 770 73 73 LYS CA C 57.999 0.5 1 771 73 73 LYS CB C 33.418 0.5 1 772 73 73 LYS CD C 28.335 0.5 1 773 73 73 LYS CE C 41.166 0.5 1 774 73 73 LYS CG C 24.452 0.5 1 775 73 73 LYS N N 121.554 0.2 1 776 74 74 PHE H H 7.171 0.03 1 777 74 74 PHE HA H 4.6 0.03 1 778 74 74 PHE HB2 H 3.188 0.03 2 779 74 74 PHE HB3 H 3.293 0.03 2 780 74 74 PHE HD1 H 7.087 0.03 3 781 74 74 PHE HE1 H 7.623 0.03 3 782 74 74 PHE HZ H 7.433 0.03 1 783 74 74 PHE CA C 55.159 0.5 1 784 74 74 PHE CB C 40.451 0.5 1 785 74 74 PHE CD1 C 130.464 0.5 3 786 74 74 PHE CE1 C 131.512 0.5 3 787 74 74 PHE CZ C 125.987 0.5 1 788 74 74 PHE N N 111.944 0.2 1 789 75 75 PRO HA H 4.64 0.03 1 790 75 75 PRO HB2 H 2.321 0.03 2 791 75 75 PRO HB3 H 2.485 0.03 2 792 75 75 PRO HD2 H 3.79 0.03 2 793 75 75 PRO HD3 H 3.79 0.03 2 794 75 75 PRO HG2 H 2.002 0.03 2 795 75 75 PRO HG3 H 2.002 0.03 2 796 75 75 PRO C C 176.914 0.5 1 797 75 75 PRO CA C 62.713 0.5 1 798 75 75 PRO CB C 30.073 0.5 1 799 75 75 PRO CD C 48.781 0.5 1 800 76 76 ALA H H 9.039 0.03 1 801 76 76 ALA HA H 4.87 0.03 1 802 76 76 ALA HB H 1.695 0.03 1 803 76 76 ALA C C 179.974 0.5 1 804 76 76 ALA CA C 50.923 0.5 1 805 76 76 ALA CB C 18.13 0.5 1 806 76 76 ALA N N 128.387 0.2 1 807 77 77 PHE H H 8.117 0.03 1 808 77 77 PHE HA H 4.915 0.03 1 809 77 77 PHE HB2 H 2.743 0.03 2 810 77 77 PHE HB3 H 2.96 0.03 2 811 77 77 PHE HD1 H 7.078 0.03 3 812 77 77 PHE HE1 H 7.342 0.03 3 813 77 77 PHE CA C 53.371 0.5 1 814 77 77 PHE CB C 36.523 0.5 1 815 77 77 PHE CE1 C 125.748 0.5 3 816 77 77 PHE N N 125.115 0.2 1 817 78 78 PRO HA H 4.245 0.03 1 818 78 78 PRO HB2 H 2.391 0.03 2 819 78 78 PRO HB3 H 2.391 0.03 2 820 78 78 PRO HD2 H 3.876 0.03 2 821 78 78 PRO HD3 H 3.876 0.03 2 822 78 78 PRO HG2 H 2.064 0.03 2 823 78 78 PRO HG3 H 2.064 0.03 2 824 78 78 PRO C C 176.487 0.5 1 825 78 78 PRO CA C 62.48 0.5 1 826 78 78 PRO CB C 30.324 0.5 1 827 79 79 GLY H H 5.46 0.03 1 828 79 79 GLY HA2 H 3.342 0.03 2 829 79 79 GLY HA3 H 3.549 0.03 2 830 79 79 GLY CA C 44.924 0.5 1 831 79 79 GLY N N 113.022 0.2 1 stop_ save_